#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 -0.05 -0.89 4.33 4.39 -2.05 0.83 114.58 121.14 1psb h GLU 2 Ca 0.00 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.70 1psb h GLU 2 Cb 0.00 0.01 -0.04 0.00 -0.10 0.00 0.00 28.75 28.62 1psb h GLU 2 CO 0.00 -0.03 0.54 -0.07 -1.16 0.00 0.00 179.01 178.29 1psb h LEU 3 N -0.05 1.08 -0.43 1.33 3.38 -2.05 -0.57 115.31 118.00 1psb h LEU 3 Ca 0.16 -0.07 0.02 0.00 0.09 0.00 0.00 57.88 58.08 1psb h LEU 3 Cb 0.29 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.74 1psb h LEU 3 CO -0.36 0.83 0.25 -0.33 0.09 0.00 0.00 178.44 178.92 1psb h GLU 4 N 1.23 0.50 0.32 1.13 4.39 -1.37 0.14 114.58 120.92 1psb h GLU 4 Ca 0.32 -0.03 -0.02 0.00 0.34 0.00 0.00 59.36 59.97 1psb h GLU 4 Cb -0.05 -0.11 0.00 0.00 -0.10 0.00 0.00 28.75 28.49 1psb h GLU 4 CO -0.06 0.33 -0.15 -0.22 -1.16 0.00 0.00 179.01 177.75 1psb h LYS 5 N 0.51 -0.41 -0.45 2.33 1.63 -0.46 0.85 116.57 120.56 1psb h LYS 5 Ca 0.17 0.03 0.09 0.00 -0.85 0.00 0.00 60.65 60.09 1psb h LYS 5 Cb 0.01 0.09 -0.08 0.00 -0.60 0.00 0.00 32.23 31.65 1psb h LYS 5 CO -0.08 -0.26 -0.06 0.00 -3.45 0.00 0.00 179.45 175.61 1psb h ALA 6 N 0.23 0.36 0.50 5.00 0.00 -0.88 0.53 119.26 124.99 1psb h ALA 6 Ca -0.04 0.15 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 1psb h ALA 6 Cb 0.35 0.29 0.00 0.00 0.00 0.00 0.00 17.79 18.42 1psb h ALA 6 CO 0.07 -0.42 -0.27 0.28 0.00 0.00 0.00 179.25 178.91 1psb h VAL 7 N 0.05 0.44 -0.35 0.00 2.07 -0.41 -0.14 116.25 117.92 1psb h VAL 7 Ca 0.22 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.71 1psb h VAL 7 Cb 0.33 0.44 -0.02 0.00 -1.52 0.00 0.00 31.29 30.53 1psb h VAL 7 CO -0.42 0.00 0.09 -0.37 0.02 0.00 0.00 177.57 176.89 1psb h VAL 8 N -0.72 1.16 -0.14 2.57 -1.51 -0.63 -0.88 116.25 116.10 1psb h VAL 8 Ca -0.06 -0.57 0.03 0.00 -1.23 0.00 0.00 66.70 64.86 1psb h VAL 8 Cb 0.57 0.80 -0.03 0.00 -2.13 0.00 0.00 31.29 30.51 1psb h VAL 8 CO 0.09 0.21 -0.03 0.00 -1.23 0.00 0.00 177.57 176.61 1psb h ALA 9 N 1.60 0.10 -0.06 5.19 0.00 -0.55 0.13 119.26 125.68 1psb h ALA 9 Ca 0.12 0.05 0.03 0.00 0.00 0.00 0.00 54.91 55.11 1psb h ALA 9 Cb 0.19 0.10 -0.04 0.00 0.00 0.00 0.00 17.79 18.04 1psb h ALA 9 CO -0.00 -0.48 -0.17 -0.07 0.00 0.00 0.00 179.25 178.53 1psb h LEU 10 N 0.01 -0.51 0.23 0.00 4.07 0.00 0.58 115.31 119.69 1psb h LEU 10 Ca 0.07 0.08 -0.00 0.00 0.08 0.00 0.00 57.88 58.11 1psb h LEU 10 Cb 0.10 0.23 -0.01 0.00 1.08 0.00 0.00 40.66 42.06 1psb h LEU 10 CO -0.14 -0.23 -0.16 0.40 -1.08 0.00 0.00 178.44 177.23 1psb h ILE 11 N -0.25 0.65 0.17 1.22 2.04 -0.95 -0.70 117.51 119.69 1psb h ILE 11 Ca 0.07 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.92 1psb h ILE 11 Cb 0.35 0.65 0.00 0.00 -0.74 0.00 0.00 36.82 37.08 1psb h ILE 11 CO -0.21 0.00 -0.08 -0.78 0.00 0.00 0.00 178.15 177.08 1psb h ASP 12 N -0.39 -0.20 -0.12 1.72 1.82 -0.59 -0.74 116.42 117.93 1psb h ASP 12 Ca -0.02 -0.14 0.03 0.00 -0.39 0.00 0.00 57.03 56.51 1psb h ASP 12 Cb 0.34 0.05 -0.02 0.00 0.68 0.00 0.00 39.33 40.38 1psb h ASP 12 CO 0.00 0.03 -0.04 0.58 -1.61 0.00 0.00 179.24 178.20 1psb h VAL 13 N -0.42 0.86 -0.37 2.25 2.07 -0.87 0.13 116.25 119.91 1psb h VAL 13 Ca -0.02 0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.58 1psb h VAL 13 Cb 0.32 0.86 -0.08 0.00 -1.52 0.00 0.00 31.29 30.88 1psb h VAL 13 CO 0.04 0.00 -0.18 0.15 0.02 0.00 0.00 177.57 177.60 1psb h PHE 14 N -0.01 -0.44 -0.93 1.57 3.57 -1.03 -1.11 116.94 118.56 1psb h PHE 14 Ca 0.06 0.04 0.04 0.00 3.53 0.00 0.00 57.97 61.64 1psb h PHE 14 Cb 0.10 0.25 -0.05 0.00 2.79 0.00 0.00 35.95 39.04 1psb h PHE 14 CO -0.17 -0.26 0.61 0.45 -2.23 0.00 0.00 178.31 176.71 1psb h HIS 15 N -0.11 1.13 -0.55 0.41 3.86 -0.19 0.12 115.15 119.82 1psb h HIS 15 Ca 0.18 0.03 0.08 0.00 -1.16 0.00 0.00 60.37 59.51 1psb h HIS 15 Cb 0.40 -0.38 -0.07 0.00 1.06 0.00 0.00 27.41 28.43 1psb h HIS 15 CO -0.41 0.65 0.18 1.96 0.86 0.00 0.00 177.93 181.17 1psb h GLN 16 N 1.16 0.34 0.03 2.45 1.08 0.54 0.27 115.11 120.98 1psb h GLN 16 Ca 0.37 -0.02 -0.00 0.00 -1.45 0.00 0.00 58.65 57.55 1psb h GLN 16 Cb 0.03 -0.08 0.00 0.00 -0.05 0.00 0.00 27.48 27.39 1psb h GLN 16 CO -0.12 0.23 -0.01 1.88 -0.95 0.00 0.00 178.83 179.86 1psb h TYR 17 N 0.35 -0.04 0.00 2.96 0.05 -1.23 -3.35 116.97 115.72 1psb h TYR 17 Ca 0.27 -0.00 -0.01 0.00 0.05 0.00 0.00 58.73 59.04 1psb h TYR 17 Cb 0.33 0.01 -0.00 0.00 1.01 0.00 0.00 36.73 38.08 1psb h TYR 17 CO -0.18 0.60 -0.04 0.77 -1.05 0.00 0.00 178.16 178.26 1psb h SER 18 N -0.73 0.00 0.50 3.88 0.02 -0.41 0.20 113.55 117.01 1psb h SER 18 Ca -0.00 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 60.91 1psb h SER 18 Cb 0.66 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.19 1psb h SER 18 CO 0.01 0.04 -0.16 1.23 -1.14 0.00 0.00 176.83 176.81 1psb h GLY 19 N 0.40 0.00 0.00 -3.77 0.00 -0.60 0.25 103.07 99.36 1psb h GLY 19 Ca -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.33 1psb h GLY 19 CO 0.01 0.00 -0.01 3.21 0.00 0.00 0.00 176.54 179.75 1psb h ARG 20 N 0.00 0.00 -2.55 4.80 3.08 -1.11 -3.43 114.38 115.16 1psb h ARG 20 Ca -0.00 0.00 -0.40 0.00 0.07 0.00 0.00 59.98 59.65 1psb h ARG 20 Cb 0.45 0.00 -0.37 0.00 0.08 0.00 0.00 29.97 30.13 1psb h ARG 20 CO 0.02 0.61 -0.69 -1.21 -1.07 0.00 0.00 179.97 177.63 1psb s GLU 21 N -1.96 0.21 0.00 0.04 2.02 -1.23 -4.89 118.70 112.89 1psb s GLU 21 Ca -0.12 -0.13 0.00 0.00 0.02 0.00 0.00 54.97 54.74 1psb s GLU 21 Cb -0.02 -1.11 0.00 0.00 0.10 0.00 0.00 34.13 33.10 1psb s GLU 21 CO 0.42 -0.87 0.00 0.41 0.02 0.00 0.00 175.26 175.24 1psb n GLY 22 N 5.29 0.69 3.95 -1.39 0.00 -1.22 -2.39 105.19 110.12 1psb n GLY 22 Ca -0.05 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.66 1psb n GLY 22 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1psb n ASP 23 N 0.00 -2.21 0.00 1.61 9.92 -1.13 -0.52 116.55 124.22 1psb n ASP 23 Ca 0.00 -0.92 0.00 0.00 -0.53 0.00 0.00 54.79 53.34 1psb n ASP 23 Cb 0.00 -1.11 0.00 0.00 -0.64 0.00 0.00 41.12 39.37 1psb n ASP 23 CO 0.00 0.00 0.00 0.29 0.13 0.00 0.00 177.20 177.62 1psb n LYS 24 N -3.81 0.00 0.00 -1.24 5.02 0.06 -4.42 118.16 113.77 1psb n LYS 24 Ca -0.11 0.00 0.11 0.00 -2.02 0.00 0.00 58.31 56.29 1psb n LYS 24 Cb 0.41 -0.12 -0.03 0.00 -0.02 0.00 0.00 35.03 35.27 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 0.00 -4.18 2.13 8.25 -1.15 -4.50 115.22 115.77 1psb n HIS 25 Ca 0.00 0.00 -0.13 0.00 -0.26 0.00 0.00 57.72 57.33 1psb n HIS 25 Cb 0.00 -0.03 -0.10 0.00 1.12 0.00 0.00 29.99 30.97 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 -2.86 0.87 -0.16 -0.41 3.01 0.32 -0.52 119.74 119.98 1psb s LYS 26 Ca 0.11 -1.24 -0.01 0.00 -1.01 0.00 0.00 55.97 53.83 1psb s LYS 26 Cb 0.17 -0.45 -0.01 0.00 -1.01 0.00 0.00 37.83 36.53 1psb s LYS 26 CO 0.77 0.05 -0.13 -0.51 0.51 0.00 0.00 175.35 176.04 1psb s LEU 27 N -2.68 2.61 1.08 3.17 1.43 0.21 -4.04 118.68 120.45 1psb s LEU 27 Ca 0.08 -0.42 -0.17 0.00 -1.03 0.00 0.00 54.13 52.59 1psb s LEU 27 Cb -0.00 -1.61 0.23 0.00 0.03 0.00 0.00 46.19 44.85 1psb s LEU 27 CO -0.01 0.08 1.16 -0.54 0.23 0.00 0.00 176.35 177.27 1psb s LYS 28 N 0.83 -0.26 0.25 1.70 -0.14 -1.01 -0.90 119.74 120.21 1psb s LYS 28 Ca -0.04 -0.02 -0.03 0.00 -1.36 0.00 0.00 55.97 54.53 1psb s LYS 28 Cb -0.15 -1.70 0.46 0.00 -1.68 0.00 0.00 37.83 34.75 1psb s LYS 28 CO 0.00 -3.08 1.80 1.57 -0.76 0.00 0.00 175.35 174.88 1psb h LYS 29 N -2.13 0.75 0.22 1.68 2.10 -1.92 0.21 116.57 117.48 1psb h LYS 29 Ca -0.47 -0.05 -0.00 0.00 -2.00 0.00 0.00 60.65 58.13 1psb h LYS 29 Cb 1.29 -0.17 -0.01 0.00 -0.90 0.00 0.00 32.23 32.45 1psb h LYS 29 CO 0.42 0.50 -0.15 0.66 -2.00 0.00 0.00 179.45 178.88 1psb h SER 30 N 0.77 -0.37 -0.26 7.07 4.64 -1.95 0.16 113.55 123.61 1psb h SER 30 Ca 0.43 0.03 -0.05 0.00 -0.47 0.00 0.00 61.79 61.73 1psb h SER 30 Cb 0.46 0.12 -0.01 0.00 -0.31 0.00 0.00 62.40 62.66 1psb h SER 30 CO -0.28 -0.24 -0.03 -0.33 -0.87 0.00 0.00 176.83 175.09 1psb h GLU 31 N -0.37 0.48 -0.26 4.77 4.39 -1.65 -1.93 114.58 120.02 1psb h GLU 31 Ca -0.02 -0.17 0.05 0.00 0.34 0.00 0.00 59.36 59.56 1psb h GLU 31 Cb 0.31 -0.04 -0.04 0.00 -0.10 0.00 0.00 28.75 28.88 1psb h GLU 31 CO 0.01 0.67 -0.01 1.25 -1.16 0.00 0.00 179.01 179.77 1psb h LEU 32 N 0.25 -0.13 0.46 1.33 7.12 -0.60 0.14 115.31 123.89 1psb h LEU 32 Ca 0.07 0.06 -0.01 0.00 0.13 0.00 0.00 57.88 58.13 1psb h LEU 32 Cb 0.47 0.11 -0.02 0.00 -0.53 0.00 0.00 40.66 40.69 1psb h LEU 32 CO 0.02 -0.03 -0.48 0.50 -0.13 0.00 0.00 178.44 178.32 1psb h LYS 33 N 0.06 -0.91 -0.66 1.25 3.64 -0.78 -0.22 116.57 118.95 1psb h LYS 33 Ca 0.12 0.06 -0.07 0.00 -1.27 0.00 0.00 60.65 59.49 1psb h LYS 33 Cb 0.17 0.21 -0.03 0.00 -0.41 0.00 0.00 32.23 32.17 1psb h LYS 33 CO -0.22 -0.61 0.12 1.05 -2.27 0.00 0.00 179.45 177.53 1psb h GLU 34 N -0.95 1.07 -0.10 1.90 4.11 -1.14 -0.32 114.58 119.16 1psb h GLU 34 Ca -0.06 -0.27 0.04 0.00 0.07 0.00 0.00 59.36 59.14 1psb h GLU 34 Cb 0.82 -0.13 -0.06 0.00 0.50 0.00 0.00 28.75 29.88 1psb h GLU 34 CO -0.07 0.97 -0.33 1.25 0.07 0.00 0.00 179.01 180.91 1psb h LEU 35 N 1.01 -1.00 0.10 3.06 7.12 -0.59 0.18 115.31 125.20 1psb h LEU 35 Ca 0.20 0.14 -0.01 0.00 0.13 0.00 0.00 57.88 58.35 1psb h LEU 35 Cb 0.41 0.42 0.00 0.00 -0.53 0.00 0.00 40.66 40.96 1psb h LEU 35 CO 0.01 -0.37 -0.05 0.40 -0.13 0.00 0.00 178.44 178.30 1psb h ILE 36 N -0.42 1.02 -0.38 4.05 2.04 -0.58 0.48 117.51 123.72 1psb h ILE 36 Ca 0.09 -0.47 0.08 0.00 1.00 0.00 0.00 64.86 65.55 1psb h ILE 36 Cb 0.55 1.32 -0.08 0.00 -0.74 0.00 0.00 36.82 37.87 1psb h ILE 36 CO -0.33 0.12 -0.21 0.78 0.00 0.00 0.00 178.15 178.51 1psb h ASN 37 N -0.36 -0.69 -0.16 1.72 2.35 -0.89 0.14 115.58 117.69 1psb h ASN 37 Ca -0.01 0.15 -0.05 0.00 -0.55 0.00 0.00 56.30 55.84 1psb h ASN 37 Cb 0.30 0.37 -0.00 0.00 0.05 0.00 0.00 38.32 39.03 1psb h ASN 37 CO 0.02 -0.24 -0.10 0.78 -1.65 0.00 0.00 177.43 176.25 1psb h ASN 38 N -0.14 0.36 0.11 5.81 -0.26 -0.56 -3.31 115.58 117.59 1psb h ASN 38 Ca 0.19 -0.43 -0.31 0.00 -0.56 0.00 0.00 56.30 55.18 1psb h ASN 38 Cb 0.43 -0.10 -0.01 0.00 -1.06 0.00 0.00 38.32 37.58 1psb h ASN 38 CO -0.47 0.71 -1.67 -0.33 -1.06 0.00 0.00 177.43 174.62 1psb h GLU 39 N 0.01 0.23 -0.67 0.81 4.39 -0.66 -3.39 114.58 115.31 1psb h GLU 39 Ca 0.03 -0.39 0.00 0.00 0.34 0.00 0.00 59.36 59.34 1psb h GLU 39 Cb 0.59 0.15 0.00 0.00 -0.10 0.00 0.00 28.75 29.38 1psb h GLU 39 CO 0.03 1.19 0.00 1.28 -1.16 0.00 0.00 179.01 180.34 1psb n LEU 40 N -3.79 4.69 -0.24 1.33 4.32 0.47 -4.71 117.00 119.06 1psb n LEU 40 Ca -0.29 -2.38 0.32 0.00 -0.02 0.00 0.00 56.01 53.64 1psb n LEU 40 Cb 0.94 -0.64 0.74 0.00 -1.62 0.00 0.00 43.42 42.84 1psb n LEU 40 CO 0.39 0.56 1.29 0.28 -1.22 0.00 0.00 177.39 178.69 1psb h SER 41 N 3.19 0.00 0.00 -1.43 0.02 -1.68 0.32 113.55 113.96 1psb h SER 41 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1psb h SER 41 Cb 1.64 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.18 1psb h SER 41 CO 0.37 0.00 -1.37 1.41 -1.14 0.00 0.00 176.83 176.10 1psb n HIS 42 N -4.22 0.00 -0.08 3.45 8.25 -1.26 -4.47 115.22 116.89 1psb n HIS 42 Ca 0.22 0.00 -0.08 0.00 -0.26 0.00 0.00 57.72 57.60 1psb n HIS 42 Cb 1.09 -0.19 -0.04 0.00 1.12 0.00 0.00 29.99 31.97 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 0.00 0.00 -3.44 4.41 -1.00 -0.87 -3.47 116.94 112.56 1psb h PHE 43 Ca 0.00 0.00 -0.66 0.00 2.81 0.00 0.00 57.97 60.12 1psb h PHE 43 Cb 0.68 0.00 -0.17 0.00 3.61 0.00 0.00 35.95 40.07 1psb h PHE 43 CO 0.00 0.35 -0.78 -0.51 -1.61 0.00 0.00 178.31 175.76 1psb s LEU 44 N -8.19 2.78 0.89 1.54 1.02 0.37 -5.14 118.68 111.95 1psb s LEU 44 Ca -0.16 -0.58 -0.12 0.00 0.02 0.00 0.00 54.13 53.29 1psb s LEU 44 Cb 0.02 -1.56 0.12 0.00 0.02 0.00 0.00 46.19 44.80 1psb s LEU 44 CO 0.29 0.15 1.10 -1.61 0.02 0.00 0.00 176.35 176.30 1psb s GLU 45 N -2.41 1.32 0.34 1.70 0.41 -1.26 -3.93 118.70 114.87 1psb s GLU 45 Ca 0.21 0.63 -0.29 0.00 -0.41 0.00 0.00 54.97 55.11 1psb s GLU 45 Cb -0.10 -1.83 -0.12 0.00 -1.78 0.00 0.00 34.13 30.30 1psb s GLU 45 CO 0.12 -2.15 1.41 -0.85 -0.49 0.00 0.00 175.26 173.30 1psb n GLU 46 N -3.79 2.39 -3.83 1.61 0.28 -1.26 -4.88 120.64 111.16 1psb n GLU 46 Ca 0.07 0.84 -0.36 0.00 -0.16 0.00 0.00 57.16 57.55 1psb n GLU 46 Cb 0.56 -2.51 -0.13 0.00 1.43 0.00 0.00 31.44 30.80 1psb n GLU 46 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 177.13 177.39 1psb s ILE 47 N -0.87 3.20 -0.16 3.84 1.01 -1.26 -4.98 121.20 121.98 1psb s ILE 47 Ca 0.57 -1.71 -0.12 0.00 0.00 0.00 0.00 60.65 59.39 1psb s ILE 47 Cb -0.53 -3.03 -0.06 0.00 0.01 0.00 0.00 42.46 38.85 1psb s ILE 47 CO 0.60 -0.41 -0.15 1.17 0.00 0.00 0.00 174.94 176.15 1psb n LYS 48 N 4.62 0.48 -2.13 2.79 3.00 -1.26 -4.91 118.16 120.75 1psb n LYS 48 Ca -0.07 0.50 -0.43 0.00 -0.00 0.00 0.00 58.31 58.31 1psb n LYS 48 Cb 0.42 -1.67 -0.03 0.00 0.00 0.00 0.00 35.03 33.76 1psb n LYS 48 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.40 176.19 1psb s GLU 49 N -2.34 3.94 0.52 1.64 8.01 -1.26 -4.88 118.70 124.33 1psb s GLU 49 Ca -0.19 1.78 0.28 0.00 0.01 0.00 0.00 54.97 56.86 1psb s GLU 49 Cb 0.03 -3.99 1.41 0.00 -4.31 0.00 0.00 34.13 27.27 1psb s GLU 49 CO 0.30 -1.11 1.90 0.37 0.01 0.00 0.00 175.26 176.72 1psb h GLN 50 N 10.12 0.07 -0.61 1.61 4.15 -1.99 0.25 115.11 128.70 1psb h GLN 50 Ca -0.34 -0.00 0.05 0.00 0.77 0.00 0.00 58.65 59.13 1psb h GLN 50 Cb 1.15 -0.02 -0.05 0.00 0.21 0.00 0.00 27.48 28.78 1psb h GLN 50 CO 0.99 0.04 0.33 1.49 -1.93 0.00 0.00 178.83 179.75 1psb h GLU 51 N 0.07 0.61 -0.12 1.69 4.81 -1.99 0.39 114.58 120.04 1psb h GLU 51 Ca 0.41 -0.04 -0.03 0.00 -0.13 0.00 0.00 59.36 59.57 1psb h GLU 51 Cb 1.53 -0.14 -0.00 0.00 0.63 0.00 0.00 28.75 30.77 1psb h GLU 51 CO -0.04 0.40 -0.05 0.28 -0.73 0.00 0.00 179.01 178.88 1psb h VAL 52 N 0.63 1.31 -0.54 0.32 2.07 -0.90 0.53 116.25 119.67 1psb h VAL 52 Ca 0.27 -1.05 0.04 0.00 0.82 0.00 0.00 66.70 66.78 1psb h VAL 52 Cb 0.16 1.76 -0.04 0.00 -1.52 0.00 0.00 31.29 31.65 1psb h VAL 52 CO -0.17 0.30 0.30 -0.37 0.02 0.00 0.00 177.57 177.65 1psb h VAL 53 N -0.10 1.00 -0.10 2.57 -1.51 -1.14 0.96 116.25 117.92 1psb h VAL 53 Ca 0.03 -0.20 0.03 0.00 -1.23 0.00 0.00 66.70 65.32 1psb h VAL 53 Cb 0.49 0.37 -0.03 0.00 -2.13 0.00 0.00 31.29 29.99 1psb h VAL 53 CO 0.02 0.11 -0.06 -0.78 -1.23 0.00 0.00 177.57 175.62 1psb h ASP 54 N 0.58 -0.19 -0.08 4.19 3.58 -0.88 -0.87 116.42 122.75 1psb h ASP 54 Ca 0.23 0.05 0.01 0.00 0.42 0.00 0.00 57.03 57.73 1psb h ASP 54 Cb 0.10 0.10 -0.01 0.00 1.72 0.00 0.00 39.33 41.24 1psb h ASP 54 CO -0.14 -0.08 0.01 0.50 -2.88 0.00 0.00 179.24 176.66 1psb h LYS 55 N -0.06 0.05 -0.65 0.28 3.64 0.46 0.12 116.57 120.41 1psb h LYS 55 Ca 0.06 -0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.43 1psb h LYS 55 Cb 0.15 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 31.92 1psb h LYS 55 CO -0.14 0.03 0.36 -0.39 -2.27 0.00 0.00 179.45 177.04 1psb h VAL 56 N 0.05 1.20 0.08 2.00 -1.51 -0.79 0.00 116.25 117.28 1psb h VAL 56 Ca 0.03 -0.50 -0.00 0.00 -1.23 0.00 0.00 66.70 65.00 1psb h VAL 56 Cb 0.03 0.35 0.00 0.00 -2.13 0.00 0.00 31.29 29.54 1psb h VAL 56 CO -0.04 0.22 -0.04 0.00 -1.23 0.00 0.00 177.57 176.48 1psb h MET 57 N 0.89 -0.11 -0.74 5.19 -0.00 -0.55 -2.54 114.93 117.06 1psb h MET 57 Ca 0.23 0.01 0.12 0.00 -0.00 0.00 0.00 59.70 60.05 1psb h MET 57 Cb 0.03 0.02 -0.08 0.00 -0.00 0.00 0.00 31.60 31.57 1psb h MET 57 CO -0.04 -0.07 0.35 0.93 -0.00 0.00 0.00 176.91 178.08 1psb h GLU 58 N -0.11 0.53 -0.63 -0.10 4.39 -0.54 0.29 114.58 118.41 1psb h GLU 58 Ca -0.01 -0.03 0.13 0.00 0.34 0.00 0.00 59.36 59.79 1psb h GLU 58 Cb 0.09 -0.12 -0.04 0.00 -0.10 0.00 0.00 28.75 28.58 1psb h GLU 58 CO 0.02 0.35 0.43 1.15 -1.16 0.00 0.00 179.01 179.80 1psb h THR 59 N 0.55 0.82 0.09 1.13 2.02 -0.60 -2.42 112.91 114.49 1psb h THR 59 Ca 0.39 -0.10 -0.34 0.00 0.77 0.00 0.00 66.41 67.12 1psb h THR 59 Cb 0.49 0.49 -0.03 0.00 -1.74 0.00 0.00 68.15 67.37 1psb h THR 59 CO -0.33 0.05 -1.88 -0.07 0.37 0.00 0.00 175.52 173.67 1psb h LEU 60 N 0.30 0.29 -7.38 2.58 3.38 -0.36 -3.46 115.31 110.67 1psb h LEU 60 Ca 0.30 -0.64 -0.17 0.00 0.09 0.00 0.00 57.88 57.45 1psb h LEU 60 Cb 0.78 -0.10 0.04 0.00 0.09 0.00 0.00 40.66 41.47 1psb h LEU 60 CO -0.07 1.58 0.73 -0.67 0.09 0.00 0.00 178.44 180.09 1psb n ASP 61 N -3.35 -0.17 0.29 -0.43 2.03 0.72 -4.68 116.55 110.96 1psb n ASP 61 Ca -0.26 -1.23 0.18 0.00 0.52 0.00 0.00 54.79 53.99 1psb n ASP 61 Cb 1.05 -0.19 0.80 0.00 -0.72 0.00 0.00 41.12 42.06 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 7.69 0.00 0.94 1.67 0.02 -1.89 0.02 113.55 122.01 1psb h SER 62 Ca 0.08 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.03 1psb h SER 62 Cb 0.44 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.98 1psb h SER 62 CO 0.93 0.03 0.00 0.44 -1.14 0.00 0.00 176.83 177.09 1psb h ASP 63 N 0.00 0.00 -4.29 3.07 3.32 -1.87 -3.47 116.42 113.18 1psb h ASP 63 Ca -0.00 0.00 -0.28 0.00 0.02 0.00 0.00 57.03 56.77 1psb h ASP 63 Cb 0.39 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.92 1psb h ASP 63 CO 0.00 0.00 -0.38 0.61 -1.72 0.00 0.00 179.24 177.76 1psb n GLY 64 N 0.16 -0.50 0.14 2.75 0.00 -0.01 -4.84 105.19 102.89 1psb n GLY 64 Ca 0.02 0.03 0.05 0.00 0.00 0.00 0.00 46.02 46.12 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 -1.94 2.35 0.00 1.61 2.03 -1.26 -5.01 116.55 114.32 1psb n ASP 65 Ca -0.11 -2.53 0.00 0.00 0.52 0.00 0.00 54.79 52.67 1psb n ASP 65 Cb 0.59 -0.24 0.00 0.00 -0.72 0.00 0.00 41.12 40.75 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 -0.82 1.25 3.66 0.27 0.00 -1.26 -4.88 105.19 103.42 1psb n GLY 66 Ca 0.09 0.04 -0.46 0.00 0.00 0.00 0.00 46.02 45.69 1psb n GLY 66 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1psb n GLU 67 N 0.00 2.06 -3.55 1.61 0.28 -1.26 -4.75 120.64 115.03 1psb n GLU 67 Ca 0.00 0.74 -0.38 0.00 -0.16 0.00 0.00 57.16 57.36 1psb n GLU 67 Cb 0.00 -2.47 -0.10 0.00 1.43 0.00 0.00 31.44 30.30 1psb n GLU 67 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1psb s ASP 69 N 1.44 3.95 0.40 0.00 -1.08 -1.26 -0.62 116.67 119.50 1psb s ASP 69 Ca 0.10 1.12 0.20 0.00 -0.52 0.00 0.00 52.55 53.45 1psb s ASP 69 Cb -0.15 -1.77 1.15 0.00 -1.46 0.00 0.00 42.92 40.69 1psb s ASP 69 CO 0.08 -2.29 1.75 0.15 0.52 0.00 0.00 175.17 175.38 1psb h PHE 70 N -1.31 0.64 -0.01 -5.34 3.57 -1.19 -1.09 116.94 112.21 1psb h PHE 70 Ca -0.49 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.04 1psb h PHE 70 Cb 1.30 -0.18 -0.00 0.00 2.79 0.00 0.00 35.95 39.86 1psb h PHE 70 CO 0.37 0.01 -0.01 1.96 -2.23 0.00 0.00 178.31 178.42 1psb h GLN 71 N 0.34 -0.01 -0.04 1.11 1.08 -1.91 0.11 115.11 115.79 1psb h GLN 71 Ca 0.63 0.00 0.01 0.00 -1.45 0.00 0.00 58.65 57.85 1psb h GLN 71 Cb 1.67 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 29.09 1psb h GLN 71 CO -0.32 -0.01 -0.03 0.93 -0.95 0.00 0.00 178.83 178.45 1psb h GLU 72 N -0.01 -0.04 -0.15 1.46 3.07 -1.55 0.14 114.58 117.50 1psb h GLU 72 Ca 0.01 0.00 0.05 0.00 -0.50 0.00 0.00 59.36 58.92 1psb h GLU 72 Cb 0.02 0.01 -0.07 0.00 -0.84 0.00 0.00 28.75 27.87 1psb h GLU 72 CO -0.01 -0.03 -0.34 0.35 -1.40 0.00 0.00 179.01 177.58 1psb h PHE 73 N -0.04 -0.95 -0.92 4.33 3.57 -1.24 0.51 116.94 122.19 1psb h PHE 73 Ca 0.03 0.04 0.01 0.00 3.53 0.00 0.00 57.97 61.58 1psb h PHE 73 Cb 0.08 0.44 -0.05 0.00 2.79 0.00 0.00 35.95 39.22 1psb h PHE 73 CO -0.13 -0.41 0.61 0.52 -2.23 0.00 0.00 178.31 176.67 1psb h MET 74 N -0.41 1.21 -0.45 1.11 2.86 -0.39 0.24 114.93 119.09 1psb h MET 74 Ca 0.10 -0.07 0.03 0.00 -2.06 0.00 0.00 59.70 57.69 1psb h MET 74 Cb 0.56 -0.27 -0.03 0.00 0.06 0.00 0.00 31.60 31.92 1psb h MET 74 CO -0.37 0.80 0.25 0.00 1.06 0.00 0.00 176.91 178.65 1psb h ALA 75 N 1.34 0.57 0.24 6.32 0.00 -0.06 0.31 119.26 127.99 1psb h ALA 75 Ca 0.34 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.24 1psb h ALA 75 Cb -0.13 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.56 1psb h ALA 75 CO -0.08 -0.07 -0.12 0.35 0.00 0.00 0.00 179.25 179.33 1psb h PHE 76 N 0.51 -0.30 -0.86 0.00 3.04 -0.29 -2.17 116.94 116.87 1psb h PHE 76 Ca 0.19 -0.01 0.15 0.00 3.98 0.00 0.00 57.97 62.28 1psb h PHE 76 Cb 0.05 0.10 -0.10 0.00 2.56 0.00 0.00 35.95 38.56 1psb h PHE 76 CO -0.08 -0.17 0.45 0.28 -2.02 0.00 0.00 178.31 176.77 1psb h VAL 77 N -0.35 0.72 0.24 1.41 2.07 -0.66 -0.66 116.25 119.03 1psb h VAL 77 Ca -0.03 -0.22 -0.01 0.00 0.82 0.00 0.00 66.70 67.26 1psb h VAL 77 Cb 0.27 0.04 -0.00 0.00 -1.52 0.00 0.00 31.29 30.07 1psb h VAL 77 CO 0.06 0.12 -0.15 0.00 0.02 0.00 0.00 177.57 177.61 1psb h ALA 78 N 1.57 -0.37 -0.60 1.67 0.00 0.16 0.18 119.26 121.88 1psb h ALA 78 Ca 0.47 -0.07 -0.08 0.00 0.00 0.00 0.00 54.91 55.24 1psb h ALA 78 Cb 0.68 0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.63 1psb h ALA 78 CO -0.37 -0.72 0.07 0.00 0.00 0.00 0.00 179.25 178.24 1psb h MET 79 N -0.38 1.01 0.01 0.00 -0.00 -0.99 0.59 114.93 115.17 1psb h MET 79 Ca -0.02 -0.28 0.02 0.00 -0.00 0.00 0.00 59.70 59.41 1psb h MET 79 Cb 0.32 -0.11 -0.03 0.00 -0.00 0.00 0.00 31.60 31.78 1psb h MET 79 CO 0.02 0.96 -0.14 0.82 -0.00 0.00 0.00 176.91 178.57 1psb h ILE 80 N 0.91 0.65 -0.20 -0.10 1.08 -0.91 0.82 117.51 119.76 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 0.46 0.65 -0.01 0.00 -3.07 0.00 0.00 36.82 34.84 1psb h ILE 80 CO 0.02 0.00 0.11 0.74 -0.69 0.00 0.00 178.15 178.33 1psb h THR 81 N -0.25 1.02 -0.23 -0.27 2.02 -0.48 0.12 112.91 114.84 1psb h THR 81 Ca 0.04 -0.08 0.04 0.00 0.77 0.00 0.00 66.41 67.18 1psb h THR 81 Cb 0.30 0.76 -0.04 0.00 -1.74 0.00 0.00 68.15 67.44 1psb h THR 81 CO -0.13 0.04 0.00 0.74 0.37 0.00 0.00 175.52 176.54 1psb h THR 82 N 0.24 0.84 -0.44 3.16 2.02 -0.60 0.85 112.91 118.98 1psb h THR 82 Ca 0.08 -0.03 0.03 0.00 0.77 0.00 0.00 66.41 67.26 1psb h THR 82 Cb 0.00 0.76 -0.03 0.00 -1.74 0.00 0.00 68.15 67.14 1psb h THR 82 CO -0.04 0.01 0.24 0.00 0.37 0.00 0.00 175.52 176.10 1psb h ALA 83 N 1.19 0.56 0.04 6.16 0.00 -0.50 0.96 119.26 127.68 1psb h ALA 83 Ca 0.11 0.01 0.03 0.00 0.00 0.00 0.00 54.91 55.05 1psb h ALA 83 Cb 0.14 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.79 1psb h ALA 83 CO -0.18 -0.10 -0.29 0.00 0.00 0.00 0.00 179.25 178.68 1psb h HIS 85 N -0.46 -0.55 -0.95 0.00 6.17 -0.29 0.33 115.15 119.41 1psb h HIS 85 Ca 0.05 0.04 0.27 0.00 0.71 0.00 0.00 60.37 61.44 1psb h HIS 85 Cb 0.52 0.29 -0.04 0.00 2.52 0.00 0.00 27.41 30.70 1psb h HIS 85 CO -0.30 -0.29 0.68 0.93 0.71 0.00 0.00 177.93 179.66 1psb h GLU 86 N -0.18 0.05 0.00 5.26 5.08 -0.52 0.36 114.58 124.62 1psb h GLU 86 Ca 0.16 -0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.52 1psb h GLU 86 Cb 0.43 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.67 1psb h GLU 86 CO -0.41 0.03 -0.80 1.19 -1.00 0.00 0.00 179.01 178.02 1psb n PHE 87 N -4.29 0.00 -0.00 4.33 3.72 -0.66 -3.69 117.46 116.87 1psb n PHE 87 Ca 0.20 0.00 -0.18 0.00 -0.05 0.00 0.00 57.45 57.42 1psb n PHE 87 Cb 0.98 -0.07 -0.14 0.00 -0.94 0.00 0.00 39.48 39.32 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 -1.44 1.20 -0.04 1.38 7.35 0.11 -3.74 117.46 122.28 1psb n PHE 88 Ca -0.00 0.29 -0.02 0.00 -0.76 0.00 0.00 57.45 56.96 1psb n PHE 88 Cb 0.11 -1.17 -0.01 0.00 0.35 0.00 0.00 39.48 38.77 1psb n PHE 88 CO 0.00 0.00 0.00 0.93 -0.76 0.00 0.00 176.76 176.93 1psb h GLU 89 N 0.05 0.00 -4.76 -4.13 4.39 -1.13 -3.38 114.58 105.62 1psb h GLU 89 Ca -0.38 0.00 -0.61 0.00 0.34 0.00 0.00 59.36 58.70 1psb h GLU 89 Cb 2.03 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 30.67 1psb h GLU 89 CO 0.09 0.00 2.30 1.58 -1.16 0.00 0.00 179.01 181.82 1psb n HIS 90 N -3.74 2.99 0.91 4.33 -0.00 -1.24 -5.08 115.22 113.39 1psb n HIS 90 Ca -0.03 -2.26 0.11 0.00 -0.00 0.00 0.00 57.72 55.54 1psb n HIS 90 Cb 0.11 -2.28 0.09 0.00 -0.00 0.00 0.00 29.99 27.91 1psb n HIS 90 CO 0.00 0.00 0.00 -1.91 -0.00 0.00 0.00 176.34 174.43