#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 0.79 -0.58 1.43 4.81 -2.05 0.19 114.58 119.17 1psb h GLU 2 Ca 0.00 -0.05 0.01 0.00 -0.13 0.00 0.00 59.36 59.19 1psb h GLU 2 Cb 0.00 -0.18 -0.03 0.00 0.63 0.00 0.00 28.75 29.17 1psb h GLU 2 CO 0.00 0.52 0.38 -0.07 -0.73 0.00 0.00 179.01 179.11 1psb h LEU 3 N 0.81 0.64 -0.82 1.64 3.38 -2.05 -0.01 115.31 118.90 1psb h LEU 3 Ca 0.22 -0.01 0.03 0.00 0.09 0.00 0.00 57.88 58.21 1psb h LEU 3 Cb -0.09 -0.16 -0.05 0.00 0.09 0.00 0.00 40.66 40.45 1psb h LEU 3 CO -0.05 0.46 0.53 -0.33 0.09 0.00 0.00 178.44 179.14 1psb h GLU 4 N 0.76 0.99 0.54 1.13 5.08 -1.82 0.12 114.58 121.39 1psb h GLU 4 Ca 0.22 -0.06 -0.03 0.00 -1.00 0.00 0.00 59.36 58.49 1psb h GLU 4 Cb -0.07 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 28.96 1psb h GLU 4 CO -0.06 0.66 -0.27 -0.22 -1.00 0.00 0.00 179.01 178.12 1psb h LYS 5 N 1.02 -0.72 -0.42 2.33 3.11 -0.02 0.32 116.57 122.19 1psb h LYS 5 Ca 0.33 0.05 0.09 0.00 -2.81 0.00 0.00 60.65 58.31 1psb h LYS 5 Cb 0.02 0.16 -0.09 0.00 -1.00 0.00 0.00 32.23 31.32 1psb h LYS 5 CO -0.12 -0.48 -0.17 0.00 -2.81 0.00 0.00 179.45 175.87 1psb h ALA 6 N -0.29 0.16 0.14 5.00 0.00 -0.73 0.69 119.26 124.24 1psb h ALA 6 Ca -0.07 0.15 0.02 0.00 0.00 0.00 0.00 54.91 55.01 1psb h ALA 6 Cb 0.58 0.43 -0.04 0.00 0.00 0.00 0.00 17.79 18.77 1psb h ALA 6 CO 0.11 -0.53 -0.30 0.28 0.00 0.00 0.00 179.25 178.81 1psb h VAL 7 N -0.09 0.35 -0.39 0.00 2.07 -0.50 0.92 116.25 118.61 1psb h VAL 7 Ca 0.20 0.00 -0.04 0.00 0.82 0.00 0.00 66.70 67.68 1psb h VAL 7 Cb 0.40 0.35 -0.02 0.00 -1.52 0.00 0.00 31.29 30.50 1psb h VAL 7 CO -0.47 0.00 0.07 -0.37 0.02 0.00 0.00 177.57 176.82 1psb h VAL 8 N -0.54 1.19 -0.05 2.57 -1.51 -0.52 -0.66 116.25 116.73 1psb h VAL 8 Ca 0.03 -0.69 0.01 0.00 -1.23 0.00 0.00 66.70 64.82 1psb h VAL 8 Cb 0.56 0.81 -0.01 0.00 -2.13 0.00 0.00 31.29 30.51 1psb h VAL 8 CO -0.16 0.25 -0.03 0.00 -1.23 0.00 0.00 177.57 176.40 1psb h ALA 9 N 1.51 0.02 -0.15 5.19 0.00 -0.29 0.12 119.26 125.66 1psb h ALA 9 Ca 0.13 0.02 0.04 0.00 0.00 0.00 0.00 54.91 55.10 1psb h ALA 9 Cb 0.25 0.06 -0.05 0.00 0.00 0.00 0.00 17.79 18.06 1psb h ALA 9 CO 0.00 -0.51 -0.13 -0.07 0.00 0.00 0.00 179.25 178.54 1psb h LEU 10 N -0.03 -0.41 -0.05 0.00 4.07 -0.21 0.74 115.31 119.43 1psb h LEU 10 Ca 0.03 0.08 0.03 0.00 0.08 0.00 0.00 57.88 58.10 1psb h LEU 10 Cb 0.07 0.21 -0.03 0.00 1.08 0.00 0.00 40.66 41.98 1psb h LEU 10 CO -0.06 -0.17 -0.12 0.40 -1.08 0.00 0.00 178.44 177.41 1psb h ILE 11 N -0.15 0.69 0.04 1.22 2.04 -0.87 0.41 117.51 120.89 1psb h ILE 11 Ca 0.10 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.96 1psb h ILE 11 Cb 0.29 0.69 0.00 0.00 -0.74 0.00 0.00 36.82 37.06 1psb h ILE 11 CO -0.24 0.00 -0.02 -0.78 0.00 0.00 0.00 178.15 177.11 1psb h ASP 12 N -0.17 -0.04 -0.28 1.72 1.82 -0.44 0.90 116.42 119.92 1psb h ASP 12 Ca 0.06 -0.32 0.05 0.00 -0.39 0.00 0.00 57.03 56.43 1psb h ASP 12 Cb 0.26 0.01 -0.05 0.00 0.68 0.00 0.00 39.33 40.23 1psb h ASP 12 CO -0.16 0.30 -0.02 0.58 -1.61 0.00 0.00 179.24 178.33 1psb h VAL 13 N -0.39 0.77 -0.14 2.25 2.07 -0.85 -0.10 116.25 119.86 1psb h VAL 13 Ca -0.00 -0.02 0.04 0.00 0.82 0.00 0.00 66.70 67.54 1psb h VAL 13 Cb 0.36 0.71 -0.05 0.00 -1.52 0.00 0.00 31.29 30.79 1psb h VAL 13 CO 0.01 0.01 -0.18 0.15 0.02 0.00 0.00 177.57 177.58 1psb h PHE 14 N 0.05 -0.46 -0.32 1.57 3.04 -0.76 -1.07 116.94 119.00 1psb h PHE 14 Ca 0.13 0.03 0.07 0.00 3.98 0.00 0.00 57.97 62.18 1psb h PHE 14 Cb 0.19 0.22 -0.07 0.00 2.56 0.00 0.00 35.95 38.85 1psb h PHE 14 CO -0.23 -0.25 -0.13 0.45 -2.02 0.00 0.00 178.31 176.13 1psb h HIS 15 N -0.22 -0.31 -0.18 0.41 3.86 0.02 0.21 115.15 118.95 1psb h HIS 15 Ca 0.10 0.03 0.05 0.00 -1.16 0.00 0.00 60.37 59.39 1psb h HIS 15 Cb 0.37 0.18 -0.05 0.00 1.06 0.00 0.00 27.41 28.97 1psb h HIS 15 CO -0.29 -0.20 -0.14 1.96 0.86 0.00 0.00 177.93 180.11 1psb h GLN 16 N -0.07 -0.15 0.33 2.45 4.20 -0.65 0.92 115.11 122.14 1psb h GLN 16 Ca 0.16 0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.86 1psb h GLN 16 Cb 0.32 0.03 0.00 0.00 0.30 0.00 0.00 27.48 28.13 1psb h GLN 16 CO -0.37 -0.10 -0.16 1.88 -0.67 0.00 0.00 178.83 179.41 1psb h TYR 17 N -0.16 -0.41 -0.79 2.96 -1.99 -0.28 -3.00 116.97 113.30 1psb h TYR 17 Ca 0.11 -0.01 0.13 0.00 2.00 0.00 0.00 58.73 60.96 1psb h TYR 17 Cb 0.32 0.14 -0.06 0.00 2.00 0.00 0.00 36.73 39.13 1psb h TYR 17 CO -0.28 -0.07 0.52 0.66 -0.00 0.00 0.00 178.16 178.98 1psb h SER 18 N -0.84 0.55 -0.15 3.88 4.64 -0.63 -0.53 113.55 120.47 1psb h SER 18 Ca -0.05 0.02 -0.01 0.00 -0.47 0.00 0.00 61.79 61.29 1psb h SER 18 Cb 0.52 -0.09 -0.01 0.00 -0.31 0.00 0.00 62.40 62.52 1psb h SER 18 CO 0.07 0.30 0.08 1.23 -0.87 0.00 0.00 176.83 177.65 1psb h GLY 19 N 0.59 0.26 0.66 -0.77 0.00 -0.68 -2.30 103.07 100.84 1psb h GLY 19 Ca 0.38 -0.11 -0.01 0.00 0.00 0.00 0.00 47.33 47.59 1psb h GLY 19 CO -0.15 0.10 -0.01 3.21 0.00 0.00 0.00 176.54 179.70 1psb h ARG 20 N 0.25 0.07 -2.93 4.80 3.08 -0.96 -3.42 114.38 115.27 1psb h ARG 20 Ca 0.07 -0.03 -0.44 0.00 0.07 0.00 0.00 59.98 59.65 1psb h ARG 20 Cb 0.04 -0.00 -0.40 0.00 0.08 0.00 0.00 29.97 29.68 1psb h ARG 20 CO -0.01 0.42 -0.73 -1.21 -1.07 0.00 0.00 179.97 177.37 1psb s GLU 21 N -4.73 0.09 0.00 0.04 2.02 -1.20 -5.00 118.70 109.92 1psb s GLU 21 Ca -0.15 -0.06 0.00 0.00 0.02 0.00 0.00 54.97 54.78 1psb s GLU 21 Cb 0.03 -1.67 0.00 0.00 0.10 0.00 0.00 34.13 32.59 1psb s GLU 21 CO 0.68 -0.69 0.00 0.41 0.02 0.00 0.00 175.26 175.68 1psb n GLY 22 N 5.29 1.12 3.70 -1.39 0.00 -1.22 -1.50 105.19 111.19 1psb n GLY 22 Ca -0.07 -0.67 -0.05 0.00 0.00 0.00 0.00 46.02 45.23 1psb n GLY 22 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1psb s ASP 23 N -4.00 -0.24 0.00 1.61 2.15 -0.78 -4.96 116.67 110.45 1psb s ASP 23 Ca 0.00 -0.33 0.01 0.00 0.43 0.00 0.00 52.55 52.66 1psb s ASP 23 Cb 0.00 0.50 0.09 0.00 -0.30 0.00 0.00 42.92 43.21 1psb s ASP 23 CO 0.00 -0.90 0.56 2.29 -0.17 0.00 0.00 175.17 176.94 1psb n LYS 24 N -0.42 0.05 0.00 4.34 2.85 -1.26 -0.51 118.16 123.21 1psb n LYS 24 Ca -0.07 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.19 1psb n LYS 24 Cb 0.61 -1.48 0.00 0.00 -0.65 0.00 0.00 35.03 33.51 1psb n LYS 24 CO 0.00 0.00 0.00 -2.39 -0.05 0.00 0.00 177.40 174.96 1psb n HIS 25 N -0.98 0.00 -3.68 5.58 1.44 -1.26 -4.40 115.22 111.93 1psb n HIS 25 Ca 0.01 -0.14 -0.20 0.00 -2.01 0.00 0.00 57.72 55.38 1psb n HIS 25 Cb 0.00 -0.01 -0.18 0.00 0.12 0.00 0.00 29.99 29.92 1psb n HIS 25 CO 0.00 0.00 0.00 0.15 -2.81 0.00 0.00 176.34 173.68 1psb s LYS 26 N -0.28 -0.04 -0.30 -1.40 -0.14 0.34 -2.19 119.74 115.72 1psb s LYS 26 Ca 0.00 0.36 -0.18 0.00 -1.36 0.00 0.00 55.97 54.79 1psb s LYS 26 Cb 0.00 -0.53 -0.02 0.00 -1.68 0.00 0.00 37.83 35.60 1psb s LYS 26 CO 0.00 -0.32 0.51 -0.51 -0.76 0.00 0.00 175.35 174.26 1psb s LEU 27 N 2.13 4.18 0.83 3.17 1.43 0.35 -1.87 118.68 128.90 1psb s LEU 27 Ca 0.05 0.26 -0.12 0.00 -1.03 0.00 0.00 54.13 53.29 1psb s LEU 27 Cb -0.12 -2.62 0.09 0.00 0.03 0.00 0.00 46.19 43.57 1psb s LEU 27 CO -0.03 -0.37 1.12 -0.75 0.23 0.00 0.00 176.35 176.54 1psb s LYS 28 N 2.35 1.80 0.28 1.70 2.20 -0.56 -0.48 119.74 127.02 1psb s LYS 28 Ca 0.20 0.45 0.01 0.00 -0.36 0.00 0.00 55.97 56.27 1psb s LYS 28 Cb -0.15 -1.90 0.58 0.00 -1.51 0.00 0.00 37.83 34.84 1psb s LYS 28 CO 0.11 -1.78 1.81 1.57 -0.36 0.00 0.00 175.35 176.70 1psb h LYS 29 N -1.20 0.83 -0.38 4.03 2.10 -1.90 0.24 116.57 120.28 1psb h LYS 29 Ca -0.48 -0.05 0.07 0.00 -2.00 0.00 0.00 60.65 58.19 1psb h LYS 29 Cb 1.30 -0.19 -0.07 0.00 -0.90 0.00 0.00 32.23 32.37 1psb h LYS 29 CO 0.61 0.55 -0.07 0.66 -2.00 0.00 0.00 179.45 179.20 1psb h SER 30 N 0.85 -0.31 -0.04 7.07 4.64 -1.92 0.40 113.55 124.25 1psb h SER 30 Ca 0.50 0.11 -0.18 0.00 -0.47 0.00 0.00 61.79 61.75 1psb h SER 30 Cb 0.61 0.22 0.01 0.00 -0.31 0.00 0.00 62.40 62.93 1psb h SER 30 CO -0.31 -0.11 -0.70 -0.33 -0.87 0.00 0.00 176.83 174.51 1psb h GLU 31 N 0.02 0.54 -0.29 4.77 4.39 -0.96 -0.20 114.58 122.85 1psb h GLU 31 Ca 0.18 -0.53 0.04 0.00 0.34 0.00 0.00 59.36 59.40 1psb h GLU 31 Cb 0.28 0.14 -0.04 0.00 -0.10 0.00 0.00 28.75 29.02 1psb h GLU 31 CO -0.37 1.16 0.04 1.25 -1.16 0.00 0.00 179.01 179.93 1psb h LEU 32 N 0.12 -0.03 0.48 1.33 7.12 -0.67 0.24 115.31 123.90 1psb h LEU 32 Ca -0.08 0.05 -0.01 0.00 0.13 0.00 0.00 57.88 57.97 1psb h LEU 32 Cb 1.38 0.08 -0.02 0.00 -0.53 0.00 0.00 40.66 41.57 1psb h LEU 32 CO 0.14 0.02 -0.46 0.50 -0.13 0.00 0.00 178.44 178.51 1psb h LYS 33 N 0.14 -0.89 -0.58 1.25 3.64 -0.90 -2.01 116.57 117.22 1psb h LYS 33 Ca 0.14 0.06 0.04 0.00 -1.27 0.00 0.00 60.65 59.61 1psb h LYS 33 Cb 0.16 0.20 -0.04 0.00 -0.41 0.00 0.00 32.23 32.14 1psb h LYS 33 CO -0.20 -0.59 0.33 1.49 -2.27 0.00 0.00 179.45 178.21 1psb h GLU 34 N -0.92 0.63 -0.33 1.90 4.57 -0.65 -0.18 114.58 119.59 1psb h GLU 34 Ca -0.06 -0.04 0.07 0.00 -1.18 0.00 0.00 59.36 58.15 1psb h GLU 34 Cb 0.79 -0.14 -0.08 0.00 -0.16 0.00 0.00 28.75 29.16 1psb h GLU 34 CO -0.04 0.42 -0.36 1.25 -1.18 0.00 0.00 179.01 179.10 1psb h LEU 35 N 0.65 -1.17 0.20 1.64 7.12 -0.50 0.18 115.31 123.43 1psb h LEU 35 Ca 0.24 0.19 -0.01 0.00 0.13 0.00 0.00 57.88 58.43 1psb h LEU 35 Cb 0.08 0.52 0.00 0.00 -0.53 0.00 0.00 40.66 40.73 1psb h LEU 35 CO -0.13 -0.35 -0.10 0.40 -0.13 0.00 0.00 178.44 178.14 1psb h ILE 36 N -0.31 0.87 -0.98 4.05 2.04 -0.45 0.14 117.51 122.86 1psb h ILE 36 Ca 0.14 -0.38 0.07 0.00 1.00 0.00 0.00 64.86 65.70 1psb h ILE 36 Cb 0.56 1.09 -0.07 0.00 -0.74 0.00 0.00 36.82 37.66 1psb h ILE 36 CO -0.50 0.09 0.62 0.78 0.00 0.00 0.00 178.15 179.13 1psb h ASN 37 N -0.46 0.98 0.00 1.72 2.35 -0.75 0.83 115.58 120.25 1psb h ASN 37 Ca -0.03 0.02 -0.06 0.00 -0.55 0.00 0.00 56.30 55.68 1psb h ASN 37 Cb 0.35 -0.19 -0.01 0.00 0.05 0.00 0.00 38.32 38.52 1psb h ASN 37 CO 0.05 0.61 -0.31 -1.13 -1.65 0.00 0.00 177.43 175.00 1psb h ASN 38 N 1.11 0.00 0.61 5.81 -0.73 -0.59 -3.28 115.58 118.51 1psb h ASN 38 Ca 0.43 -0.85 0.00 0.00 1.87 0.00 0.00 56.30 57.75 1psb h ASN 38 Cb 0.22 0.00 0.00 0.00 0.27 0.00 0.00 38.32 38.81 1psb h ASN 38 CO -0.19 1.10 -1.07 -0.62 -0.37 0.00 0.00 177.43 176.28 1psb n GLU 39 N -4.57 0.42 -0.28 6.67 -0.58 0.47 -4.02 120.64 118.75 1psb n GLU 39 Ca -0.15 0.02 0.08 0.00 -0.42 0.00 0.00 57.16 56.69 1psb n GLU 39 Cb 0.52 -1.67 0.20 0.00 -0.57 0.00 0.00 31.44 29.92 1psb n GLU 39 CO 0.00 0.00 0.00 1.28 -0.48 0.00 0.00 177.13 177.93 1psb n LEU 40 N -2.22 3.21 -0.28 -4.62 4.32 0.28 -4.88 117.00 112.81 1psb n LEU 40 Ca 0.01 -2.83 0.09 0.00 -0.02 0.00 0.00 56.01 53.26 1psb n LEU 40 Cb 0.48 -0.43 0.23 0.00 -1.62 0.00 0.00 43.42 42.08 1psb n LEU 40 CO 0.40 0.68 0.91 0.28 -1.22 0.00 0.00 177.39 178.44 1psb h SER 41 N 1.21 -0.08 1.29 -1.43 0.02 -1.62 0.28 113.55 113.23 1psb h SER 41 Ca 0.00 0.19 -0.12 0.00 -0.84 0.00 0.00 61.79 61.01 1psb h SER 41 Cb 1.16 0.27 -0.02 0.00 0.14 0.00 0.00 62.40 63.96 1psb h SER 41 CO 0.12 -0.13 -0.58 0.45 -1.14 0.00 0.00 176.83 175.54 1psb h HIS 42 N 0.20 0.00 0.08 3.45 3.86 -1.91 -3.37 115.15 117.46 1psb h HIS 42 Ca 0.49 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.70 1psb h HIS 42 Cb 0.93 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.40 1psb h HIS 42 CO -0.30 0.58 -0.04 0.74 0.86 0.00 0.00 177.93 179.77 1psb h PHE 43 N 0.00 -0.10 -3.37 2.45 -1.00 -0.98 -3.46 116.94 110.49 1psb h PHE 43 Ca -0.01 -0.00 -0.65 0.00 2.81 0.00 0.00 57.97 60.12 1psb h PHE 43 Cb 1.38 0.03 -0.19 0.00 3.61 0.00 0.00 35.95 40.79 1psb h PHE 43 CO 0.00 -0.06 -0.65 -0.51 -1.61 0.00 0.00 178.31 175.48 1psb s LEU 44 N -6.46 3.35 0.87 1.54 1.02 0.61 -5.11 118.68 114.51 1psb s LEU 44 Ca -0.02 -0.03 -0.11 0.00 0.02 0.00 0.00 54.13 53.99 1psb s LEU 44 Cb 0.00 -1.79 0.12 0.00 0.02 0.00 0.00 46.19 44.55 1psb s LEU 44 CO 0.05 0.25 1.17 -1.61 0.02 0.00 0.00 176.35 176.23 1psb s GLU 45 N -0.14 1.23 0.58 1.70 0.41 -1.26 -4.21 118.70 117.01 1psb s GLU 45 Ca 0.03 1.64 -0.20 0.00 -0.41 0.00 0.00 54.97 56.04 1psb s GLU 45 Cb -0.13 -1.74 -0.04 0.00 -1.78 0.00 0.00 34.13 30.44 1psb s GLU 45 CO 0.02 -2.49 1.26 -0.85 -0.49 0.00 0.00 175.26 172.71 1psb n GLU 46 N -3.88 1.36 -0.11 1.61 0.28 -1.26 -4.93 120.64 113.71 1psb n GLU 46 Ca 0.13 0.51 -0.18 0.00 -0.16 0.00 0.00 57.16 57.46 1psb n GLU 46 Cb 0.51 -2.47 -0.06 0.00 1.43 0.00 0.00 31.44 30.85 1psb n GLU 46 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 177.13 176.08 1psb n ILE 47 N -1.40 1.51 0.00 3.84 5.41 -1.26 -4.97 119.36 122.49 1psb n ILE 47 Ca 0.13 -0.08 0.00 0.00 1.00 0.00 0.00 62.75 63.80 1psb n ILE 47 Cb 0.46 -2.14 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 2.29 0.00 0.00 0.00 176.55 178.84 1psb n LYS 48 N -4.38 0.00 -1.55 0.38 2.85 -1.26 -4.86 118.16 109.34 1psb n LYS 48 Ca -0.31 0.00 -0.32 0.00 -1.05 0.00 0.00 58.31 56.63 1psb n LYS 48 Cb 0.66 0.00 -0.04 0.00 -0.65 0.00 0.00 35.03 35.00 1psb n LYS 48 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 177.40 177.74 1psb n GLU 49 N 0.00 0.93 -0.34 -1.58 1.02 -1.26 -4.84 120.64 114.57 1psb n GLU 49 Ca 0.00 -0.18 0.19 0.00 -0.02 0.00 0.00 57.16 57.15 1psb n GLU 49 Cb 0.00 -3.48 0.40 0.00 -0.02 0.00 0.00 31.44 28.34 1psb n GLU 49 CO 0.00 0.00 0.00 0.37 1.18 0.00 0.00 177.13 178.68 1psb h GLN 50 N 18.23 0.52 -1.00 3.49 4.15 -2.00 0.24 115.11 138.74 1psb h GLN 50 Ca -0.19 -0.03 0.04 0.00 0.77 0.00 0.00 58.65 59.24 1psb h GLN 50 Cb 1.22 -0.12 -0.06 0.00 0.21 0.00 0.00 27.48 28.73 1psb h GLN 50 CO 1.13 0.34 0.65 0.93 -1.93 0.00 0.00 178.83 179.96 1psb h GLU 51 N 0.54 1.20 -0.26 1.69 4.39 -1.99 -0.04 114.58 120.11 1psb h GLU 51 Ca 0.66 -0.07 -0.05 0.00 0.34 0.00 0.00 59.36 60.23 1psb h GLU 51 Cb 1.30 -0.27 -0.01 0.00 -0.10 0.00 0.00 28.75 29.67 1psb h GLU 51 CO -0.50 0.80 -0.05 0.28 -1.16 0.00 0.00 179.01 178.38 1psb h VAL 52 N 1.24 1.28 -0.39 3.13 2.07 -0.93 0.33 116.25 122.98 1psb h VAL 52 Ca 0.41 -1.04 0.03 0.00 0.82 0.00 0.00 66.70 66.92 1psb h VAL 52 Cb 0.05 1.42 -0.03 0.00 -1.52 0.00 0.00 31.29 31.21 1psb h VAL 52 CO -0.14 0.33 0.19 -0.37 0.02 0.00 0.00 177.57 177.60 1psb h VAL 53 N 0.26 0.98 -0.32 2.57 -1.51 -1.05 0.51 116.25 117.69 1psb h VAL 53 Ca 0.07 -0.14 0.06 0.00 -1.23 0.00 0.00 66.70 65.46 1psb h VAL 53 Cb 0.51 0.55 -0.05 0.00 -2.13 0.00 0.00 31.29 30.16 1psb h VAL 53 CO 0.02 0.07 -0.01 -0.78 -1.23 0.00 0.00 177.57 175.65 1psb h ASP 54 N 0.40 -0.15 -0.09 4.19 3.58 -0.92 -0.01 116.42 123.41 1psb h ASP 54 Ca 0.17 0.07 0.01 0.00 0.42 0.00 0.00 57.03 57.70 1psb h ASP 54 Cb 0.07 0.14 -0.01 0.00 1.72 0.00 0.00 39.33 41.25 1psb h ASP 54 CO -0.12 -0.04 0.04 0.50 -2.88 0.00 0.00 179.24 176.75 1psb h LYS 55 N 0.08 0.09 -0.46 0.28 3.64 0.06 0.92 116.57 121.17 1psb h LYS 55 Ca 0.15 -0.01 -0.06 0.00 -1.27 0.00 0.00 60.65 59.47 1psb h LYS 55 Cb 0.21 -0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 31.99 1psb h LYS 55 CO -0.26 0.06 0.05 -0.39 -2.27 0.00 0.00 179.45 176.63 1psb h VAL 56 N 0.09 1.25 -0.31 2.00 -1.51 -0.75 0.31 116.25 117.35 1psb h VAL 56 Ca 0.04 -0.97 0.03 0.00 -1.23 0.00 0.00 66.70 64.58 1psb h VAL 56 Cb 0.01 0.98 -0.03 0.00 -2.13 0.00 0.00 31.29 30.11 1psb h VAL 56 CO -0.03 0.34 0.10 0.00 -1.23 0.00 0.00 177.57 176.75 1psb h MET 57 N 0.64 0.22 -0.49 5.19 -0.00 -0.67 -0.79 114.93 119.04 1psb h MET 57 Ca 0.14 -0.01 0.09 0.00 -0.00 0.00 0.00 59.70 59.91 1psb h MET 57 Cb 0.43 -0.05 -0.07 0.00 -0.00 0.00 0.00 31.60 31.91 1psb h MET 57 CO 0.01 0.15 0.06 1.49 -0.00 0.00 0.00 176.91 178.62 1psb h GLU 58 N 0.23 0.18 -0.98 -0.10 4.22 -0.60 0.30 114.58 117.83 1psb h GLU 58 Ca 0.14 -0.01 0.10 0.00 0.08 0.00 0.00 59.36 59.67 1psb h GLU 58 Cb 0.11 -0.04 -0.08 0.00 0.50 0.00 0.00 28.75 29.25 1psb h GLU 58 CO -0.15 0.12 0.62 1.15 -2.18 0.00 0.00 179.01 178.57 1psb h THR 59 N 0.19 0.96 0.00 0.32 2.02 0.08 -2.58 112.91 113.90 1psb h THR 59 Ca 0.25 -0.34 -0.21 0.00 0.77 0.00 0.00 66.41 66.87 1psb h THR 59 Cb 0.35 -0.12 -0.04 0.00 -1.74 0.00 0.00 68.15 66.61 1psb h THR 59 CO -0.36 0.18 -1.29 -0.07 0.37 0.00 0.00 175.52 174.35 1psb h LEU 60 N 1.00 0.00 -6.56 2.58 3.38 0.20 -3.44 115.31 112.48 1psb h LEU 60 Ca 0.46 0.00 -0.51 0.00 0.09 0.00 0.00 57.88 57.92 1psb h LEU 60 Cb 0.41 0.00 0.09 0.00 0.09 0.00 0.00 40.66 41.25 1psb h LEU 60 CO -0.22 0.83 1.73 -0.67 0.09 0.00 0.00 178.44 180.19 1psb n ASP 61 N -3.11 1.70 0.13 -0.43 2.03 0.93 -4.69 116.55 113.11 1psb n ASP 61 Ca -0.08 -2.48 0.18 0.00 0.52 0.00 0.00 54.79 52.93 1psb n ASP 61 Cb 0.93 -0.75 0.76 0.00 -0.72 0.00 0.00 41.12 41.34 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 8.73 0.00 0.98 1.67 0.02 -1.85 -0.42 113.55 122.67 1psb h SER 62 Ca 0.30 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.25 1psb h SER 62 Cb 0.55 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.09 1psb h SER 62 CO 1.83 0.00 0.00 0.44 -1.14 0.00 0.00 176.83 177.96 1psb h ASP 63 N 0.00 0.00 -5.17 3.07 5.19 -1.91 -3.47 116.42 114.13 1psb h ASP 63 Ca 0.15 0.00 -0.39 0.00 -0.62 0.00 0.00 57.03 56.17 1psb h ASP 63 Cb 0.71 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 40.19 1psb h ASP 63 CO -0.00 0.00 -0.58 0.61 -3.12 0.00 0.00 179.24 176.14 1psb n GLY 64 N 0.35 -0.50 0.68 2.75 0.00 -0.17 -4.86 105.19 103.44 1psb n GLY 64 Ca 0.03 0.11 0.07 0.00 0.00 0.00 0.00 46.02 46.23 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 -2.40 2.56 0.00 1.61 2.03 -1.26 -5.00 116.55 114.09 1psb n ASP 65 Ca -0.04 -1.74 0.00 0.00 0.52 0.00 0.00 54.79 53.52 1psb n ASP 65 Cb 0.57 -0.10 0.00 0.00 -0.72 0.00 0.00 41.12 40.87 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 0.84 1.48 3.72 0.27 0.00 -1.26 -4.88 105.19 105.36 1psb n GLY 66 Ca 0.11 -0.01 -0.42 0.00 0.00 0.00 0.00 46.02 45.70 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 2.73 -2.89 1.61 1.02 -1.26 -4.71 120.64 117.15 1psb n GLU 67 Ca 0.00 0.98 -0.41 0.00 -0.02 0.00 0.00 57.16 57.71 1psb n GLU 67 Cb 0.00 -2.82 -0.04 0.00 -0.02 0.00 0.00 31.44 28.57 1psb n GLU 67 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1psb s ASP 69 N 0.97 5.46 0.27 0.00 -1.08 -1.26 -0.50 116.67 120.53 1psb s ASP 69 Ca 0.42 1.61 -0.01 0.00 -0.52 0.00 0.00 52.55 54.06 1psb s ASP 69 Cb -0.18 -2.50 0.59 0.00 -1.46 0.00 0.00 42.92 39.37 1psb s ASP 69 CO 0.19 -1.39 1.67 0.15 0.52 0.00 0.00 175.17 176.32 1psb h PHE 70 N -0.63 0.34 -0.91 -5.34 3.57 -1.84 0.13 116.94 112.26 1psb h PHE 70 Ca -0.44 0.05 0.11 0.00 3.53 0.00 0.00 57.97 61.22 1psb h PHE 70 Cb 1.21 -0.02 -0.08 0.00 2.79 0.00 0.00 35.95 39.85 1psb h PHE 70 CO 0.62 -0.13 0.54 0.37 -2.23 0.00 0.00 178.31 177.48 1psb h GLN 71 N 0.26 0.84 -0.18 1.11 5.75 -1.92 0.13 115.11 121.10 1psb h GLN 71 Ca 0.48 -0.05 -0.14 0.00 -0.15 0.00 0.00 58.65 58.80 1psb h GLN 71 Cb 0.90 -0.19 0.00 0.00 1.07 0.00 0.00 27.48 29.26 1psb h GLN 71 CO -0.57 0.56 -0.42 0.93 -2.65 0.00 0.00 178.83 176.67 1psb h GLU 72 N 0.86 0.61 -0.16 1.69 4.39 -1.10 0.82 114.58 121.69 1psb h GLU 72 Ca 0.45 -0.41 0.05 0.00 0.34 0.00 0.00 59.36 59.79 1psb h GLU 72 Cb 0.45 0.06 -0.06 0.00 -0.10 0.00 0.00 28.75 29.09 1psb h GLU 72 CO -0.27 1.03 -0.28 0.35 -1.16 0.00 0.00 179.01 178.68 1psb h PHE 73 N 0.27 -0.77 -0.65 4.33 3.57 -0.76 0.27 116.94 123.20 1psb h PHE 73 Ca -0.00 0.04 -0.01 0.00 3.53 0.00 0.00 57.97 61.53 1psb h PHE 73 Cb 1.03 0.37 -0.03 0.00 2.79 0.00 0.00 35.95 40.11 1psb h PHE 73 CO 0.09 -0.36 0.38 1.98 -2.23 0.00 0.00 178.31 178.17 1psb h MET 74 N -0.34 0.89 -0.48 1.11 4.05 -0.55 0.93 114.93 120.54 1psb h MET 74 Ca 0.11 -0.09 0.04 0.00 -0.28 0.00 0.00 59.70 59.48 1psb h MET 74 Cb 0.51 -0.18 -0.04 0.00 -0.80 0.00 0.00 31.60 31.08 1psb h MET 74 CO -0.35 0.65 0.23 0.00 0.23 0.00 0.00 176.91 177.66 1psb h ALA 75 N 1.19 0.60 0.25 0.39 0.00 -0.53 0.25 119.26 121.42 1psb h ALA 75 Ca 0.23 0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.16 1psb h ALA 75 Cb -0.00 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1psb h ALA 75 CO -0.04 -0.13 -0.12 0.35 0.00 0.00 0.00 179.25 179.31 1psb h PHE 76 N 0.45 -0.31 -0.90 0.00 3.57 -0.16 -2.13 116.94 117.47 1psb h PHE 76 Ca 0.21 -0.01 0.16 0.00 3.53 0.00 0.00 57.97 61.87 1psb h PHE 76 Cb 0.14 0.10 -0.10 0.00 2.79 0.00 0.00 35.95 38.88 1psb h PHE 76 CO -0.11 -0.16 0.48 0.28 -2.23 0.00 0.00 178.31 176.57 1psb h VAL 77 N -0.38 0.71 0.29 1.41 2.07 -0.53 -0.51 116.25 119.32 1psb h VAL 77 Ca -0.03 -0.22 -0.01 0.00 0.82 0.00 0.00 66.70 67.25 1psb h VAL 77 Cb 0.29 -0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.05 1psb h VAL 77 CO 0.06 0.12 -0.16 0.00 0.02 0.00 0.00 177.57 177.60 1psb h ALA 78 N 1.59 -0.42 -0.59 1.67 0.00 0.08 0.22 119.26 121.81 1psb h ALA 78 Ca 0.50 -0.09 -0.06 0.00 0.00 0.00 0.00 54.91 55.26 1psb h ALA 78 Cb 0.74 0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.70 1psb h ALA 78 CO -0.38 -0.74 0.13 0.00 0.00 0.00 0.00 179.25 178.26 1psb h MET 79 N -0.43 0.95 -0.19 0.00 -0.00 -0.87 0.81 114.93 115.20 1psb h MET 79 Ca -0.03 -0.24 0.04 0.00 -0.00 0.00 0.00 59.70 59.47 1psb h MET 79 Cb 0.35 -0.12 -0.04 0.00 -0.00 0.00 0.00 31.60 31.79 1psb h MET 79 CO 0.04 0.88 -0.05 0.82 -0.00 0.00 0.00 176.91 178.61 1psb h ILE 80 N 0.85 0.81 -0.35 -0.10 1.08 -0.94 0.31 117.51 119.18 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 0.37 0.81 -0.02 0.00 -3.07 0.00 0.00 36.82 34.91 1psb h ILE 80 CO 0.01 0.00 0.21 0.74 -0.69 0.00 0.00 178.15 178.41 1psb h THR 81 N 0.00 1.05 0.08 -0.27 2.02 -0.34 -0.03 112.91 115.43 1psb h THR 81 Ca 0.09 -0.15 0.01 0.00 0.77 0.00 0.00 66.41 67.14 1psb h THR 81 Cb 0.14 0.59 -0.02 0.00 -1.74 0.00 0.00 68.15 67.12 1psb h THR 81 CO -0.20 0.08 -0.13 0.74 0.37 0.00 0.00 175.52 176.38 1psb h THR 82 N 0.43 0.70 -0.64 3.16 2.02 -0.35 0.44 112.91 118.67 1psb h THR 82 Ca 0.13 0.00 0.07 0.00 0.77 0.00 0.00 66.41 67.39 1psb h THR 82 Cb -0.01 0.70 -0.06 0.00 -1.74 0.00 0.00 68.15 67.03 1psb h THR 82 CO -0.05 0.00 0.31 0.00 0.37 0.00 0.00 175.52 176.15 1psb h ALA 83 N 0.63 0.85 -0.30 6.16 0.00 -0.72 0.89 119.26 126.76 1psb h ALA 83 Ca 0.02 0.04 0.03 0.00 0.00 0.00 0.00 54.91 55.01 1psb h ALA 83 Cb 0.27 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.98 1psb h ALA 83 CO -0.07 -0.06 0.11 0.00 0.00 0.00 0.00 179.25 179.22 1psb h HIS 85 N 0.25 0.86 -0.73 0.00 6.17 0.36 0.24 115.15 122.29 1psb h HIS 85 Ca 0.14 0.02 0.10 0.00 0.71 0.00 0.00 60.37 61.33 1psb h HIS 85 Cb 0.10 -0.29 -0.07 0.00 2.52 0.00 0.00 27.41 29.67 1psb h HIS 85 CO -0.13 0.54 0.37 0.93 0.71 0.00 0.00 177.93 180.35 1psb h GLU 86 N 0.93 0.60 -0.32 5.26 5.08 -0.47 -1.37 114.58 124.28 1psb h GLU 86 Ca 0.25 -0.04 -0.02 0.00 -1.00 0.00 0.00 59.36 58.55 1psb h GLU 86 Cb -0.11 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 28.99 1psb h GLU 86 CO -0.05 0.39 0.11 0.35 -1.00 0.00 0.00 179.01 178.81 1psb h PHE 87 N 0.61 0.52 -0.11 4.33 3.57 -0.35 -3.29 116.94 122.22 1psb h PHE 87 Ca 0.36 -0.05 0.03 0.00 3.53 0.00 0.00 57.97 61.84 1psb h PHE 87 Cb 0.39 -0.15 -0.00 0.00 2.79 0.00 0.00 35.95 38.97 1psb h PHE 87 CO -0.10 0.52 0.15 0.35 -2.23 0.00 0.00 178.31 176.99 1psb h PHE 88 N 0.37 0.00 -1.10 0.41 3.04 0.59 0.78 116.94 121.04 1psb h PHE 88 Ca 0.11 0.00 0.34 0.00 3.98 0.00 0.00 57.97 62.39 1psb h PHE 88 Cb 0.24 0.00 -0.13 0.00 2.56 0.00 0.00 35.95 38.62 1psb h PHE 88 CO 0.01 0.00 0.67 1.05 -2.02 0.00 0.00 178.31 178.02 1psb h GLU 89 N 0.00 0.27 -2.45 1.11 4.11 -1.57 -1.64 114.58 114.40 1psb h GLU 89 Ca 0.05 -0.02 -0.60 0.00 0.07 0.00 0.00 59.36 58.86 1psb h GLU 89 Cb 0.35 -0.06 -0.42 0.00 0.50 0.00 0.00 28.75 29.13 1psb h GLU 89 CO -0.00 0.18 -0.65 1.58 0.07 0.00 0.00 179.01 180.19 1psb n HIS 90 N -4.85 2.99 0.00 2.06 -0.00 0.27 -5.19 115.22 110.50 1psb n HIS 90 Ca 0.32 -4.12 0.00 0.00 -0.00 0.00 0.00 57.72 53.92 1psb n HIS 90 Cb 1.08 -0.52 0.00 0.00 -0.00 0.00 0.00 29.99 30.54 1psb n HIS 90 CO 0.00 0.00 0.00 0.39 -0.00 0.00 0.00 176.34 176.73