#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 -0.13 -0.36 1.43 4.39 -2.05 0.56 114.58 118.43 1psb h GLU 2 Ca 0.00 0.01 0.02 0.00 0.34 0.00 0.00 59.36 59.73 1psb h GLU 2 Cb 0.00 0.03 -0.03 0.00 -0.10 0.00 0.00 28.75 28.65 1psb h GLU 2 CO 0.00 -0.09 0.18 -0.07 -1.16 0.00 0.00 179.01 177.87 1psb h LEU 3 N -0.14 0.27 -0.75 1.33 3.38 -2.05 0.36 115.31 117.71 1psb h LEU 3 Ca 0.25 0.02 -0.01 0.00 0.09 0.00 0.00 57.88 58.23 1psb h LEU 3 Cb 0.56 -0.04 -0.04 0.00 0.09 0.00 0.00 40.66 41.23 1psb h LEU 3 CO -0.72 0.20 0.44 -0.33 0.09 0.00 0.00 178.44 178.11 1psb h GLU 4 N 0.37 1.03 0.18 1.13 5.08 -1.53 0.66 114.58 121.50 1psb h GLU 4 Ca 0.15 -0.10 -0.01 0.00 -1.00 0.00 0.00 59.36 58.40 1psb h GLU 4 Cb 0.05 -0.21 0.00 0.00 0.50 0.00 0.00 28.75 29.10 1psb h GLU 4 CO -0.10 0.74 -0.09 0.87 -1.00 0.00 0.00 179.01 179.43 1psb h LYS 5 N 1.03 -0.24 -0.47 2.33 1.79 -0.39 0.11 116.57 120.73 1psb h LYS 5 Ca 0.27 0.02 0.09 0.00 -2.18 0.00 0.00 60.65 58.85 1psb h LYS 5 Cb -0.01 0.05 -0.09 0.00 -1.58 0.00 0.00 32.23 30.61 1psb h LYS 5 CO -0.05 -0.05 -0.09 0.00 -1.08 0.00 0.00 179.45 178.19 1psb h ALA 6 N 0.41 0.35 0.41 3.86 0.00 -0.75 -0.04 119.26 123.49 1psb h ALA 6 Ca -0.02 0.17 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 1psb h ALA 6 Cb 0.30 0.33 -0.01 0.00 0.00 0.00 0.00 17.79 18.41 1psb h ALA 6 CO 0.04 -0.43 -0.31 0.28 0.00 0.00 0.00 179.25 178.83 1psb h VAL 7 N 0.02 0.36 -0.23 0.00 2.07 -0.57 -0.09 116.25 117.82 1psb h VAL 7 Ca 0.23 0.00 -0.06 0.00 0.82 0.00 0.00 66.70 67.69 1psb h VAL 7 Cb 0.35 0.36 -0.01 0.00 -1.52 0.00 0.00 31.29 30.47 1psb h VAL 7 CO -0.47 0.00 -0.13 -0.37 0.02 0.00 0.00 177.57 176.63 1psb h VAL 8 N -0.71 1.21 0.05 2.57 -1.51 -0.43 0.88 116.25 118.31 1psb h VAL 8 Ca -0.04 -0.93 0.01 0.00 -1.23 0.00 0.00 66.70 64.52 1psb h VAL 8 Cb 0.61 1.18 -0.02 0.00 -2.13 0.00 0.00 31.29 30.93 1psb h VAL 8 CO 0.00 0.30 -0.13 0.00 -1.23 0.00 0.00 177.57 176.51 1psb h ALA 9 N 1.52 -0.18 -0.25 5.19 0.00 -0.83 0.11 119.26 124.81 1psb h ALA 9 Ca 0.07 -0.01 0.05 0.00 0.00 0.00 0.00 54.91 55.02 1psb h ALA 9 Cb 0.45 0.21 -0.05 0.00 0.00 0.00 0.00 17.79 18.39 1psb h ALA 9 CO 0.03 -0.63 -0.05 1.25 0.00 0.00 0.00 179.25 179.84 1psb h LEU 10 N -0.24 -0.21 0.10 0.00 5.85 0.18 0.24 115.31 121.22 1psb h LEU 10 Ca 0.03 0.07 -0.00 0.00 0.84 0.00 0.00 57.88 58.82 1psb h LEU 10 Cb 0.27 0.15 -0.00 0.00 0.37 0.00 0.00 40.66 41.44 1psb h LEU 10 CO -0.09 -0.07 -0.06 0.40 -0.34 0.00 0.00 178.44 178.28 1psb h ILE 11 N 0.01 0.87 0.18 4.05 2.04 -0.74 0.54 117.51 124.47 1psb h ILE 11 Ca 0.12 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.97 1psb h ILE 11 Cb 0.18 0.87 0.00 0.00 -0.74 0.00 0.00 36.82 37.14 1psb h ILE 11 CO -0.25 0.00 -0.09 -0.78 0.00 0.00 0.00 178.15 177.03 1psb h ASP 12 N -0.15 -0.21 0.05 1.72 1.82 -0.42 0.16 116.42 119.39 1psb h ASP 12 Ca -0.01 -0.00 0.02 0.00 -0.39 0.00 0.00 57.03 56.65 1psb h ASP 12 Cb 0.13 0.05 -0.04 0.00 0.68 0.00 0.00 39.33 40.16 1psb h ASP 12 CO 0.01 -0.14 -0.23 0.58 -1.61 0.00 0.00 179.24 177.85 1psb h VAL 13 N -0.26 0.48 -0.44 2.25 2.07 -0.91 -0.37 116.25 119.07 1psb h VAL 13 Ca -0.03 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.59 1psb h VAL 13 Cb 0.20 0.48 -0.09 0.00 -1.52 0.00 0.00 31.29 30.36 1psb h VAL 13 CO 0.04 0.00 -0.21 0.15 0.02 0.00 0.00 177.57 177.57 1psb h PHE 14 N -0.39 -0.53 -0.47 1.57 3.57 -0.69 -1.69 116.94 118.31 1psb h PHE 14 Ca 0.05 0.05 0.08 0.00 3.53 0.00 0.00 57.97 61.68 1psb h PHE 14 Cb 0.44 0.30 -0.07 0.00 2.79 0.00 0.00 35.95 39.41 1psb h PHE 14 CO -0.24 -0.29 0.08 1.25 -2.23 0.00 0.00 178.31 176.87 1psb h HIS 15 N -0.12 0.12 -0.33 0.41 2.76 0.12 0.16 115.15 118.27 1psb h HIS 15 Ca 0.21 0.03 0.06 0.00 -2.20 0.00 0.00 60.37 58.48 1psb h HIS 15 Cb 0.45 0.02 -0.06 0.00 1.55 0.00 0.00 27.41 29.37 1psb h HIS 15 CO -0.47 -0.02 -0.04 1.96 -1.30 0.00 0.00 177.93 178.07 1psb h GLN 16 N 0.21 0.05 0.19 5.26 1.08 -0.15 0.20 115.11 121.95 1psb h GLN 16 Ca 0.24 -0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.42 1psb h GLN 16 Cb 0.32 -0.01 0.00 0.00 -0.05 0.00 0.00 27.48 27.74 1psb h GLN 16 CO -0.32 0.03 -0.09 1.88 -0.95 0.00 0.00 178.83 179.38 1psb h TYR 17 N 0.05 -0.24 -0.38 2.96 -1.99 -1.14 -3.28 116.97 112.95 1psb h TYR 17 Ca 0.16 -0.01 0.09 0.00 2.00 0.00 0.00 58.73 60.98 1psb h TYR 17 Cb 0.24 0.08 -0.02 0.00 2.00 0.00 0.00 36.73 39.03 1psb h TYR 17 CO -0.27 0.13 0.27 0.77 -0.00 0.00 0.00 178.16 179.06 1psb h SER 18 N -0.68 0.10 -0.49 3.88 0.02 -0.49 0.21 113.55 116.09 1psb h SER 18 Ca -0.03 0.00 0.09 0.00 -0.84 0.00 0.00 61.79 61.02 1psb h SER 18 Cb 0.48 -0.02 -0.03 0.00 0.14 0.00 0.00 62.40 62.98 1psb h SER 18 CO 0.04 0.06 0.34 1.23 -1.14 0.00 0.00 176.83 177.36 1psb h GLY 19 N 0.11 0.36 0.23 -3.77 0.00 -0.65 0.23 103.07 99.58 1psb h GLY 19 Ca 0.18 -0.11 -0.00 0.00 0.00 0.00 0.00 47.33 47.40 1psb h GLY 19 CO -0.02 0.07 -0.04 3.21 0.00 0.00 0.00 176.54 179.76 1psb h ARG 20 N 0.26 -0.11 -2.77 4.80 3.08 -1.08 -3.41 114.38 115.15 1psb h ARG 20 Ca 0.23 0.01 -0.35 0.00 0.07 0.00 0.00 59.98 59.94 1psb h ARG 20 Cb 0.55 0.03 -0.37 0.00 0.08 0.00 0.00 29.97 30.26 1psb h ARG 20 CO -0.05 0.42 -0.66 -1.21 -1.07 0.00 0.00 179.97 177.40 1psb s GLU 21 N -2.92 0.13 0.00 0.04 2.02 -1.21 -4.81 118.70 111.94 1psb s GLU 21 Ca -0.13 0.21 0.00 0.00 0.02 0.00 0.00 54.97 55.07 1psb s GLU 21 Cb -0.00 -1.16 0.00 0.00 0.10 0.00 0.00 34.13 33.07 1psb s GLU 21 CO 0.48 -0.59 0.00 0.41 0.02 0.00 0.00 175.26 175.59 1psb n GLY 22 N 5.31 1.87 4.10 -1.39 0.00 -1.23 -0.99 105.19 112.85 1psb n GLY 22 Ca -0.06 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.54 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 -3.03 0.00 1.61 2.03 -1.07 -0.73 116.55 115.36 1psb n ASP 23 Ca 0.00 -1.23 0.00 0.00 0.52 0.00 0.00 54.79 54.08 1psb n ASP 23 Cb 0.00 -1.48 0.00 0.00 -0.72 0.00 0.00 41.12 38.92 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 -4.77 0.00 0.19 -0.67 2.85 0.05 -4.40 118.16 111.40 1psb n LYS 24 Ca -0.14 0.00 0.09 0.00 -1.05 0.00 0.00 58.31 57.21 1psb n LYS 24 Cb 0.55 -0.50 0.18 0.00 -0.65 0.00 0.00 35.03 34.60 1psb n LYS 24 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 177.40 177.80 1psb h HIS 25 N 0.00 0.00 -3.76 5.58 3.86 -1.81 -3.42 115.15 115.60 1psb h HIS 25 Ca 0.00 0.00 -0.31 0.00 -1.16 0.00 0.00 60.37 58.90 1psb h HIS 25 Cb 0.00 0.00 -0.18 0.00 1.06 0.00 0.00 27.41 28.29 1psb h HIS 25 CO 0.00 0.21 -0.73 0.15 0.86 0.00 0.00 177.93 178.41 1psb s LYS 26 N -3.19 0.82 -0.31 2.45 1.02 0.09 -0.65 119.74 119.96 1psb s LYS 26 Ca 0.05 -1.13 -0.07 0.00 0.02 0.00 0.00 55.97 54.83 1psb s LYS 26 Cb 0.07 -0.50 0.02 0.00 -0.52 0.00 0.00 37.83 36.89 1psb s LYS 26 CO 0.69 0.08 0.11 -0.51 -0.92 0.00 0.00 175.35 174.79 1psb s LEU 27 N -2.39 4.06 0.64 3.17 1.43 0.27 -4.00 118.68 121.86 1psb s LEU 27 Ca 0.04 -0.81 -0.17 0.00 -1.03 0.00 0.00 54.13 52.16 1psb s LEU 27 Cb -0.03 -1.90 -0.01 0.00 0.03 0.00 0.00 46.19 44.27 1psb s LEU 27 CO -0.00 -0.24 1.21 -0.75 0.23 0.00 0.00 176.35 176.79 1psb s LYS 28 N 1.50 2.69 0.56 1.70 2.20 -0.16 -0.83 119.74 127.39 1psb s LYS 28 Ca 0.02 1.79 0.28 0.00 -0.36 0.00 0.00 55.97 57.69 1psb s LYS 28 Cb -0.18 -1.90 1.48 0.00 -1.51 0.00 0.00 37.83 35.72 1psb s LYS 28 CO 0.03 -1.42 1.97 1.57 -0.36 0.00 0.00 175.35 177.14 1psb h LYS 29 N 0.45 0.00 0.03 4.03 5.09 -1.64 0.41 116.57 124.94 1psb h LYS 29 Ca -0.49 0.00 0.01 0.00 0.09 0.00 0.00 60.65 60.26 1psb h LYS 29 Cb 1.30 0.00 -0.01 0.00 0.10 0.00 0.00 32.23 33.61 1psb h LYS 29 CO 0.53 0.00 -0.08 0.66 -2.09 0.00 0.00 179.45 178.47 1psb h SER 30 N 0.00 -0.24 -0.04 7.07 4.64 -1.90 0.28 113.55 123.36 1psb h SER 30 Ca 0.23 0.03 -0.01 0.00 -0.47 0.00 0.00 61.79 61.58 1psb h SER 30 Cb 1.07 0.09 -0.00 0.00 -0.31 0.00 0.00 62.40 63.25 1psb h SER 30 CO -0.00 -0.13 -0.01 -0.33 -0.87 0.00 0.00 176.83 175.49 1psb h GLU 31 N -0.16 0.07 -0.59 4.77 4.39 -0.63 -2.05 114.58 120.38 1psb h GLU 31 Ca 0.02 -0.03 0.08 0.00 0.34 0.00 0.00 59.36 59.78 1psb h GLU 31 Cb 0.19 -0.00 -0.07 0.00 -0.10 0.00 0.00 28.75 28.77 1psb h GLU 31 CO -0.06 0.40 0.24 1.25 -1.16 0.00 0.00 179.01 179.68 1psb h LEU 32 N -0.26 0.27 0.53 1.33 7.12 -0.87 0.14 115.31 123.57 1psb h LEU 32 Ca 0.01 0.07 -0.02 0.00 0.13 0.00 0.00 57.88 58.07 1psb h LEU 32 Cb 0.37 0.03 -0.01 0.00 -0.53 0.00 0.00 40.66 40.52 1psb h LEU 32 CO 0.00 0.17 -0.41 0.50 -0.13 0.00 0.00 178.44 178.58 1psb h LYS 33 N 0.44 -0.87 -0.77 1.25 3.64 -0.85 -0.55 116.57 118.86 1psb h LYS 33 Ca 0.29 0.06 -0.01 0.00 -1.27 0.00 0.00 60.65 59.73 1psb h LYS 33 Cb 0.33 0.20 -0.04 0.00 -0.41 0.00 0.00 32.23 32.30 1psb h LYS 33 CO -0.27 -0.58 0.46 1.05 -2.27 0.00 0.00 179.45 177.84 1psb h GLU 34 N -0.90 1.05 -0.04 1.90 4.11 -0.87 0.18 114.58 120.01 1psb h GLU 34 Ca -0.07 -0.09 0.04 0.00 0.07 0.00 0.00 59.36 59.30 1psb h GLU 34 Cb 0.75 -0.22 -0.05 0.00 0.50 0.00 0.00 28.75 29.72 1psb h GLU 34 CO 0.02 0.74 -0.30 1.25 0.07 0.00 0.00 179.01 180.79 1psb h LEU 35 N 1.07 -0.92 0.57 3.06 7.12 -0.65 0.17 115.31 125.73 1psb h LEU 35 Ca 0.28 0.13 -0.03 0.00 0.13 0.00 0.00 57.88 58.39 1psb h LEU 35 Cb -0.03 0.38 0.01 0.00 -0.53 0.00 0.00 40.66 40.48 1psb h LEU 35 CO -0.05 -0.36 -0.27 0.40 -0.13 0.00 0.00 178.44 178.03 1psb h ILE 36 N -0.43 0.42 -0.54 4.05 2.04 -0.26 -0.10 117.51 122.69 1psb h ILE 36 Ca 0.07 -0.11 0.10 0.00 1.00 0.00 0.00 64.86 65.92 1psb h ILE 36 Cb 0.53 0.47 -0.08 0.00 -0.74 0.00 0.00 36.82 37.00 1psb h ILE 36 CO -0.28 0.02 0.08 0.78 0.00 0.00 0.00 178.15 178.74 1psb h ASN 37 N -0.83 -0.07 0.18 1.72 2.35 -0.82 0.20 115.58 118.30 1psb h ASN 37 Ca -0.08 0.11 -0.01 0.00 -0.55 0.00 0.00 56.30 55.77 1psb h ASN 37 Cb 0.61 0.17 0.00 0.00 0.05 0.00 0.00 38.32 39.15 1psb h ASN 37 CO 0.13 -0.02 -0.09 -1.13 -1.65 0.00 0.00 177.43 174.68 1psb h ASN 38 N 0.20 -0.21 0.08 5.81 -0.73 -0.65 -3.32 115.58 116.77 1psb h ASN 38 Ca 0.28 -0.33 -0.30 0.00 1.87 0.00 0.00 56.30 57.82 1psb h ASN 38 Cb 0.41 0.05 -0.02 0.00 0.27 0.00 0.00 38.32 39.03 1psb h ASN 38 CO -0.39 0.32 -1.63 -0.33 -0.37 0.00 0.00 177.43 175.03 1psb h GLU 39 N -0.85 0.17 -1.84 6.67 5.08 -0.83 -3.31 114.58 119.68 1psb h GLU 39 Ca -0.02 -0.30 -0.15 0.00 -1.00 0.00 0.00 59.36 57.88 1psb h GLU 39 Cb 0.52 0.11 -0.06 0.00 0.50 0.00 0.00 28.75 29.82 1psb h GLU 39 CO 0.04 1.14 0.13 1.28 -1.00 0.00 0.00 179.01 180.60 1psb n LEU 40 N -3.89 5.79 0.24 1.33 4.32 0.68 -4.43 117.00 121.04 1psb n LEU 40 Ca -0.31 -2.87 0.13 0.00 -0.02 0.00 0.00 56.01 52.94 1psb n LEU 40 Cb 0.90 -1.14 0.50 0.00 -1.62 0.00 0.00 43.42 42.06 1psb n LEU 40 CO 0.35 1.18 0.87 0.77 -1.22 0.00 0.00 177.39 179.34 1psb h SER 41 N 1.45 0.00 0.00 -1.43 4.64 -1.66 0.11 113.55 116.66 1psb h SER 41 Ca 0.14 0.00 -0.40 0.00 -0.47 0.00 0.00 61.79 61.06 1psb h SER 41 Cb 1.00 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 63.03 1psb h SER 41 CO 0.33 0.12 -2.40 1.41 -0.87 0.00 0.00 176.83 175.42 1psb n HIS 42 N -3.23 0.00 0.16 4.77 8.25 -1.26 -4.59 115.22 119.31 1psb n HIS 42 Ca 0.01 0.00 -0.14 0.00 -0.26 0.00 0.00 57.72 57.33 1psb n HIS 42 Cb 0.40 -0.92 -0.07 0.00 1.12 0.00 0.00 29.99 30.52 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 -0.47 -0.89 -1.74 4.41 -1.00 -1.87 -3.44 116.94 111.94 1psb h PHE 43 Ca -0.60 0.01 -0.59 0.00 2.81 0.00 0.00 57.97 59.61 1psb h PHE 43 Cb 1.70 0.36 -0.11 0.00 3.61 0.00 0.00 35.95 41.52 1psb h PHE 43 CO -0.03 -0.45 -0.57 -0.51 -1.61 0.00 0.00 178.31 175.14 1psb s LEU 44 N -10.25 3.00 0.62 1.54 1.02 0.37 -5.13 118.68 109.85 1psb s LEU 44 Ca -0.16 -1.12 -0.06 0.00 0.02 0.00 0.00 54.13 52.81 1psb s LEU 44 Cb 0.07 -1.26 0.03 0.00 0.02 0.00 0.00 46.19 45.04 1psb s LEU 44 CO 0.64 -0.40 0.93 -1.61 0.02 0.00 0.00 176.35 175.93 1psb s GLU 45 N -3.78 2.68 0.68 1.70 2.02 -1.26 -4.21 118.70 116.52 1psb s GLU 45 Ca 0.37 -0.13 -0.17 0.00 0.02 0.00 0.00 54.97 55.06 1psb s GLU 45 Cb 0.04 -2.26 0.01 0.00 0.10 0.00 0.00 34.13 32.02 1psb s GLU 45 CO 0.20 -0.86 1.29 -1.83 0.02 0.00 0.00 175.26 174.08 1psb s GLU 46 N -5.05 2.38 -0.21 1.61 -1.05 -1.26 -4.83 118.70 110.29 1psb s GLU 46 Ca 0.56 2.03 -0.16 0.00 -0.15 0.00 0.00 54.97 57.25 1psb s GLU 46 Cb -0.11 -1.83 -0.09 0.00 -0.44 0.00 0.00 34.13 31.66 1psb s GLU 46 CO 0.45 -1.72 -0.23 -0.89 0.95 0.00 0.00 175.26 173.81 1psb n ILE 47 N -2.14 1.50 0.00 1.83 5.41 -1.26 -4.98 119.36 119.72 1psb n ILE 47 Ca 0.16 -0.04 0.00 0.00 1.00 0.00 0.00 62.75 63.86 1psb n ILE 47 Cb 0.48 -2.16 0.00 0.00 -0.71 0.00 0.00 39.64 37.25 1psb n ILE 47 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 176.55 177.72 1psb n LYS 48 N -4.42 0.00 -1.98 0.38 4.81 -1.26 -4.82 118.16 110.87 1psb n LYS 48 Ca -0.29 0.00 -0.25 0.00 -0.87 0.00 0.00 58.31 56.90 1psb n LYS 48 Cb 0.62 0.00 -0.06 0.00 0.02 0.00 0.00 35.03 35.61 1psb n LYS 48 CO 0.00 0.00 0.00 -1.21 1.17 0.00 0.00 177.40 177.36 1psb s GLU 49 N 0.00 2.36 0.36 1.64 8.01 -1.26 -4.80 118.70 125.01 1psb s GLU 49 Ca 0.00 -0.52 0.18 0.00 0.01 0.00 0.00 54.97 54.63 1psb s GLU 49 Cb 0.00 -5.09 1.23 0.00 -4.31 0.00 0.00 34.13 25.95 1psb s GLU 49 CO 0.00 -3.81 1.61 0.37 0.01 0.00 0.00 175.26 173.43 1psb h GLN 50 N 10.91 0.10 -0.62 1.61 5.75 -2.00 0.20 115.11 131.07 1psb h GLN 50 Ca 0.12 -0.01 0.01 0.00 -0.15 0.00 0.00 58.65 58.63 1psb h GLN 50 Cb 0.98 -0.02 -0.03 0.00 1.07 0.00 0.00 27.48 29.48 1psb h GLN 50 CO 1.18 0.07 0.41 0.93 -2.65 0.00 0.00 178.83 178.77 1psb h GLU 51 N 0.11 0.80 0.08 1.69 5.08 -1.98 0.89 114.58 121.24 1psb h GLU 51 Ca 0.80 -0.05 -0.00 0.00 -1.00 0.00 0.00 59.36 59.10 1psb h GLU 51 Cb 2.00 -0.18 0.00 0.00 0.50 0.00 0.00 28.75 31.07 1psb h GLU 51 CO -0.72 0.53 -0.04 0.28 -1.00 0.00 0.00 179.01 178.06 1psb h VAL 52 N 0.83 1.13 -0.90 3.13 2.07 -1.00 0.17 116.25 121.68 1psb h VAL 52 Ca 0.23 -0.77 0.03 0.00 0.82 0.00 0.00 66.70 67.00 1psb h VAL 52 Cb -0.09 1.63 -0.05 0.00 -1.52 0.00 0.00 31.29 31.26 1psb h VAL 52 CO -0.05 0.19 0.59 1.62 0.02 0.00 0.00 177.57 179.93 1psb h VAL 53 N -0.46 1.16 -0.75 2.57 3.04 -1.46 0.15 116.25 120.50 1psb h VAL 53 Ca -0.01 -0.40 0.11 0.00 -1.01 0.00 0.00 66.70 65.40 1psb h VAL 53 Cb 0.39 -0.09 -0.08 0.00 -2.01 0.00 0.00 31.29 29.50 1psb h VAL 53 CO 0.02 0.21 0.37 -0.78 -1.01 0.00 0.00 177.57 176.38 1psb h ASP 54 N 1.15 0.46 -0.02 3.17 3.58 -0.59 0.21 116.42 124.38 1psb h ASP 54 Ca 0.36 0.07 -0.00 0.00 0.42 0.00 0.00 57.03 57.88 1psb h ASP 54 Cb -0.02 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.03 1psb h ASP 54 CO -0.11 0.24 0.01 0.50 -2.88 0.00 0.00 179.24 176.99 1psb h LYS 55 N 0.59 0.02 -0.66 0.28 1.63 0.11 0.21 116.57 118.76 1psb h LYS 55 Ca 0.39 -0.00 0.02 0.00 -0.85 0.00 0.00 60.65 60.20 1psb h LYS 55 Cb 0.47 -0.00 -0.04 0.00 -0.60 0.00 0.00 32.23 32.06 1psb h LYS 55 CO -0.31 0.20 0.43 -0.39 -3.45 0.00 0.00 179.45 175.92 1psb h VAL 56 N -0.15 1.13 -0.16 2.00 -1.51 -0.10 -1.56 116.25 115.90 1psb h VAL 56 Ca 0.01 -0.29 -0.21 0.00 -1.23 0.00 0.00 66.70 64.97 1psb h VAL 56 Cb 0.18 0.20 0.01 0.00 -2.13 0.00 0.00 31.29 29.55 1psb h VAL 56 CO -0.00 0.16 -0.73 0.00 -1.23 0.00 0.00 177.57 175.76 1psb h MET 57 N 0.85 0.73 -0.60 5.19 -0.00 -0.97 -3.24 114.93 116.89 1psb h MET 57 Ca 0.25 -0.58 0.11 0.00 -0.00 0.00 0.00 59.70 59.48 1psb h MET 57 Cb -0.04 0.11 -0.08 0.00 -0.00 0.00 0.00 31.60 31.59 1psb h MET 57 CO -0.08 1.19 0.17 1.49 -0.00 0.00 0.00 176.91 179.68 1psb h GLU 58 N 0.51 0.30 0.00 -0.10 4.81 0.00 0.27 114.58 120.38 1psb h GLU 58 Ca -0.04 -0.02 -0.00 0.00 -0.13 0.00 0.00 59.36 59.17 1psb h GLU 58 Cb 1.35 -0.07 -0.00 0.00 0.63 0.00 0.00 28.75 30.66 1psb h GLU 58 CO 0.15 0.20 -0.01 0.00 -0.73 0.00 0.00 179.01 178.62 1psb h THR 59 N 0.31 0.10 0.00 0.32 1.03 -1.33 0.44 112.91 113.78 1psb h THR 59 Ca 0.31 -0.07 -0.13 0.00 -0.01 0.00 0.00 66.41 66.51 1psb h THR 59 Cb 0.44 1.06 -0.02 0.00 -1.07 0.00 0.00 68.15 68.55 1psb h THR 59 CO -0.36 0.01 -1.49 0.18 -0.01 0.00 0.00 175.52 173.84 1psb n LEU 60 N -3.21 0.68 -4.56 0.00 7.99 0.42 -4.87 117.00 113.43 1psb n LEU 60 Ca -0.03 0.29 -0.19 0.00 -0.01 0.00 0.00 56.01 56.07 1psb n LEU 60 Cb 0.10 0.07 -0.07 0.00 -0.11 0.00 0.00 43.42 43.41 1psb n LEU 60 CO 0.22 0.09 1.26 -0.62 -1.51 0.00 0.00 177.39 176.83 1psb s ASP 61 N -5.51 4.27 0.39 -1.43 2.15 0.66 -4.79 116.67 112.42 1psb s ASP 61 Ca -0.04 -0.49 0.24 0.00 0.43 0.00 0.00 52.55 52.70 1psb s ASP 61 Cb 0.09 -2.56 1.37 0.00 -0.30 0.00 0.00 42.92 41.51 1psb s ASP 61 CO 0.82 -3.63 1.60 0.77 -0.17 0.00 0.00 175.17 174.55 1psb h SER 62 N 11.83 0.30 1.16 -0.34 4.64 -1.90 0.70 113.55 129.94 1psb h SER 62 Ca 0.05 0.21 0.00 0.00 -0.47 0.00 0.00 61.79 61.58 1psb h SER 62 Cb 1.00 0.21 0.00 0.00 -0.31 0.00 0.00 62.40 63.30 1psb h SER 62 CO 1.09 -0.33 -0.38 0.44 -0.87 0.00 0.00 176.83 176.78 1psb h ASP 63 N 0.05 0.00 -6.81 4.97 5.19 -1.87 -3.47 116.42 114.48 1psb h ASP 63 Ca 0.84 -0.12 -0.56 0.00 -0.62 0.00 0.00 57.03 56.57 1psb h ASP 63 Cb 2.37 0.00 -0.24 0.00 0.18 0.00 0.00 39.33 41.64 1psb h ASP 63 CO -0.63 0.06 -0.84 0.61 -3.12 0.00 0.00 179.24 175.31 1psb n GLY 64 N 1.31 -0.44 0.06 2.75 0.00 0.24 -4.84 105.19 104.26 1psb n GLY 64 Ca 0.04 0.12 0.01 0.00 0.00 0.00 0.00 46.02 46.20 1psb n GLY 64 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1psb n ASP 65 N -2.62 0.69 0.00 1.61 5.75 -1.26 -5.01 116.55 115.72 1psb n ASP 65 Ca 0.09 -0.85 0.00 0.00 -0.01 0.00 0.00 54.79 54.02 1psb n ASP 65 Cb 0.48 0.49 0.00 0.00 -1.03 0.00 0.00 41.12 41.06 1psb n ASP 65 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1psb n GLY 66 N 0.60 0.75 2.80 6.12 0.00 -1.26 -5.04 105.19 109.15 1psb n GLY 66 Ca 0.01 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.80 1psb n GLY 66 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1psb s GLU 67 N -0.49 0.76 -0.17 1.61 -1.05 -1.26 -1.59 118.70 116.52 1psb s GLU 67 Ca 0.00 0.04 -0.22 0.00 -0.15 0.00 0.00 54.97 54.64 1psb s GLU 67 Cb 0.00 -1.06 -0.03 0.00 -0.44 0.00 0.00 34.13 32.60 1psb s GLU 67 CO 0.00 -0.29 0.67 0.00 0.95 0.00 0.00 175.26 176.59 1psb s ASP 69 N 1.09 3.76 0.29 0.00 2.15 -1.26 -0.57 116.67 122.14 1psb s ASP 69 Ca 0.32 1.96 0.03 0.00 0.43 0.00 0.00 52.55 55.29 1psb s ASP 69 Cb -0.16 -2.52 0.73 0.00 -0.30 0.00 0.00 42.92 40.66 1psb s ASP 69 CO 0.12 -2.53 1.68 0.15 -0.17 0.00 0.00 175.17 174.42 1psb h PHE 70 N -1.47 0.57 -0.70 -5.34 3.57 -1.25 0.26 116.94 112.57 1psb h PHE 70 Ca -0.44 0.04 0.02 0.00 3.53 0.00 0.00 57.97 61.13 1psb h PHE 70 Cb 1.25 -0.11 -0.04 0.00 2.79 0.00 0.00 35.95 39.84 1psb h PHE 70 CO 0.54 -0.10 0.45 0.37 -2.23 0.00 0.00 178.31 177.34 1psb h GLN 71 N 0.34 0.87 -0.39 1.11 5.75 -1.91 0.17 115.11 121.05 1psb h GLN 71 Ca 0.56 -0.05 -0.13 0.00 -0.15 0.00 0.00 58.65 58.88 1psb h GLN 71 Cb 1.09 -0.20 -0.01 0.00 1.07 0.00 0.00 27.48 29.43 1psb h GLN 71 CO -0.56 0.58 -0.26 0.93 -2.65 0.00 0.00 178.83 176.86 1psb h GLU 72 N 0.90 0.87 -0.54 1.69 4.39 -0.91 0.45 114.58 121.43 1psb h GLU 72 Ca 0.27 -0.41 0.09 0.00 0.34 0.00 0.00 59.36 59.65 1psb h GLU 72 Cb -0.04 -0.01 -0.07 0.00 -0.10 0.00 0.00 28.75 28.53 1psb h GLU 72 CO -0.09 1.06 0.14 0.35 -1.16 0.00 0.00 179.01 179.31 1psb h PHE 73 N 0.68 0.23 -0.98 4.33 3.57 -0.69 -0.13 116.94 123.95 1psb h PHE 73 Ca 0.08 0.03 0.06 0.00 3.53 0.00 0.00 57.97 61.67 1psb h PHE 73 Cb 0.84 -0.02 -0.06 0.00 2.79 0.00 0.00 35.95 39.49 1psb h PHE 73 CO 0.06 0.02 0.64 1.98 -2.23 0.00 0.00 178.31 178.78 1psb h MET 74 N 0.29 1.14 -0.47 1.11 4.05 0.14 0.12 114.93 121.31 1psb h MET 74 Ca 0.28 -0.07 -0.01 0.00 -0.28 0.00 0.00 59.70 59.61 1psb h MET 74 Cb 0.37 -0.26 -0.02 0.00 -0.80 0.00 0.00 31.60 30.89 1psb h MET 74 CO -0.33 0.76 0.24 0.00 0.23 0.00 0.00 176.91 177.80 1psb h ALA 75 N 1.43 0.60 -0.03 0.39 0.00 0.18 0.22 119.26 122.05 1psb h ALA 75 Ca 0.41 -0.10 0.01 0.00 0.00 0.00 0.00 54.91 55.23 1psb h ALA 75 Cb 0.12 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 1psb h ALA 75 CO -0.16 0.14 -0.00 0.35 0.00 0.00 0.00 179.25 179.58 1psb h PHE 76 N 0.61 -0.00 -0.68 0.00 3.57 -0.25 -1.87 116.94 118.31 1psb h PHE 76 Ca 0.16 0.00 0.13 0.00 3.53 0.00 0.00 57.97 61.80 1psb h PHE 76 Cb 0.09 0.01 -0.10 0.00 2.79 0.00 0.00 35.95 38.74 1psb h PHE 76 CO -0.01 -0.01 0.19 0.28 -2.23 0.00 0.00 178.31 176.53 1psb h VAL 77 N 0.01 0.61 0.07 1.41 2.07 -0.56 -1.99 116.25 117.87 1psb h VAL 77 Ca 0.02 -0.11 0.01 0.00 0.82 0.00 0.00 66.70 67.44 1psb h VAL 77 Cb 0.02 0.27 -0.02 0.00 -1.52 0.00 0.00 31.29 30.03 1psb h VAL 77 CO -0.03 0.06 -0.13 0.00 0.02 0.00 0.00 177.57 177.49 1psb h ALA 78 N 1.54 -0.21 -0.43 1.67 0.00 0.20 0.18 119.26 122.21 1psb h ALA 78 Ca 0.37 -0.02 0.02 0.00 0.00 0.00 0.00 54.91 55.29 1psb h ALA 78 Cb 0.58 0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.55 1psb h ALA 78 CO -0.43 -0.65 0.25 0.00 0.00 0.00 0.00 179.25 178.42 1psb h MET 79 N -0.26 0.48 0.20 0.00 -0.00 -0.92 0.19 114.93 114.62 1psb h MET 79 Ca 0.02 -0.03 -0.00 0.00 -0.00 0.00 0.00 59.70 59.69 1psb h MET 79 Cb 0.28 -0.11 -0.01 0.00 -0.00 0.00 0.00 31.60 31.76 1psb h MET 79 CO -0.08 0.32 -0.15 0.82 -0.00 0.00 0.00 176.91 177.81 1psb h ILE 80 N 0.49 0.67 -0.80 -0.10 1.08 -1.06 -1.55 117.51 116.24 1psb h ILE 80 Ca 0.18 0.00 0.01 0.00 -0.39 0.00 0.00 64.86 64.66 1psb h ILE 80 Cb 0.03 0.67 -0.04 0.00 -3.07 0.00 0.00 36.82 34.41 1psb h ILE 80 CO -0.09 0.00 0.53 0.74 -0.69 0.00 0.00 178.15 178.64 1psb h THR 81 N -0.36 1.19 0.10 -0.27 2.02 -0.39 -1.11 112.91 114.08 1psb h THR 81 Ca -0.01 -0.37 -0.01 0.00 0.77 0.00 0.00 66.41 66.80 1psb h THR 81 Cb 0.32 0.03 0.00 0.00 -1.74 0.00 0.00 68.15 66.76 1psb h THR 81 CO -0.01 0.19 -0.05 0.74 0.37 0.00 0.00 175.52 176.77 1psb h THR 82 N 1.07 0.92 -0.40 3.16 2.02 -0.11 0.34 112.91 119.92 1psb h THR 82 Ca 0.30 -0.10 0.03 0.00 0.77 0.00 0.00 66.41 67.41 1psb h THR 82 Cb -0.09 0.99 -0.03 0.00 -1.74 0.00 0.00 68.15 67.28 1psb h THR 82 CO -0.07 0.02 0.21 0.00 0.37 0.00 0.00 175.52 176.05 1psb h ALA 83 N 0.71 0.49 -0.40 6.16 0.00 -0.81 -0.53 119.26 124.88 1psb h ALA 83 Ca -0.01 0.01 0.01 0.00 0.00 0.00 0.00 54.91 54.92 1psb h ALA 83 Cb 0.15 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1psb h ALA 83 CO 0.02 -0.14 0.24 0.00 0.00 0.00 0.00 179.25 179.37 1psb h HIS 85 N 0.49 -1.05 -0.45 0.00 6.17 0.24 0.18 115.15 120.74 1psb h HIS 85 Ca 0.16 0.02 0.09 0.00 0.71 0.00 0.00 60.37 61.35 1psb h HIS 85 Cb -0.01 0.44 -0.08 0.00 2.52 0.00 0.00 27.41 30.27 1psb h HIS 85 CO -0.07 -0.49 -0.10 0.93 0.71 0.00 0.00 177.93 178.91 1psb h GLU 86 N -0.63 0.01 0.89 5.26 5.08 -0.98 0.11 114.58 124.31 1psb h GLU 86 Ca 0.02 -0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.34 1psb h GLU 86 Cb 0.65 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.90 1psb h GLU 86 CO -0.20 0.01 -0.49 0.35 -1.00 0.00 0.00 179.01 177.67 1psb h PHE 87 N 0.01 -1.31 -0.36 4.33 3.57 -1.22 -1.49 116.94 120.47 1psb h PHE 87 Ca 0.22 -0.02 -0.06 0.00 3.53 0.00 0.00 57.97 61.64 1psb h PHE 87 Cb 0.33 0.45 -0.02 0.00 2.79 0.00 0.00 35.95 39.51 1psb h PHE 87 CO -0.38 -0.76 -0.03 0.35 -2.23 0.00 0.00 178.31 175.25 1psb h PHE 88 N -1.28 0.60 -0.03 0.41 3.57 -0.12 -0.65 116.94 119.45 1psb h PHE 88 Ca -0.12 -0.07 -0.00 0.00 3.53 0.00 0.00 57.97 61.30 1psb h PHE 88 Cb 1.01 -0.17 -0.00 0.00 2.79 0.00 0.00 35.95 39.57 1psb h PHE 88 CO -0.07 0.61 0.01 0.93 -2.23 0.00 0.00 178.31 177.56 1psb h GLU 89 N 0.54 0.05 -4.13 1.11 4.39 -0.83 -3.28 114.58 112.43 1psb h GLU 89 Ca 0.11 -0.01 -0.69 0.00 0.34 0.00 0.00 59.36 59.12 1psb h GLU 89 Cb 0.40 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 29.03 1psb h GLU 89 CO 0.02 0.20 2.87 1.58 -1.16 0.00 0.00 179.01 182.52 1psb n HIS 90 N -4.98 2.92 -1.32 4.33 -0.00 -0.25 -5.11 115.22 110.81 1psb n HIS 90 Ca -0.07 -2.57 0.00 0.00 0.46 0.00 0.00 57.72 55.54 1psb n HIS 90 Cb 0.11 -2.26 0.00 0.00 -0.12 0.00 0.00 29.99 27.72 1psb n HIS 90 CO 0.00 0.00 0.00 -1.91 0.46 0.00 0.00 176.34 174.89