#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 -0.31 -0.15 4.33 3.07 -2.05 0.15 114.58 119.62 1psb h GLU 2 Ca 0.00 0.02 -0.00 0.00 -0.50 0.00 0.00 59.36 58.88 1psb h GLU 2 Cb 0.00 0.07 -0.01 0.00 -0.84 0.00 0.00 28.75 27.97 1psb h GLU 2 CO 0.00 -0.21 0.09 -0.07 -1.40 0.00 0.00 179.01 177.42 1psb h LEU 3 N -0.32 0.18 -0.76 1.33 3.38 -2.05 0.39 115.31 117.46 1psb h LEU 3 Ca 0.11 -0.04 -0.02 0.00 0.09 0.00 0.00 57.88 58.02 1psb h LEU 3 Cb 0.49 -0.05 -0.04 0.00 0.09 0.00 0.00 40.66 41.15 1psb h LEU 3 CO -0.33 0.16 0.40 -0.33 0.09 0.00 0.00 178.44 178.43 1psb h GLU 4 N 0.18 1.07 0.22 1.13 4.39 -1.89 0.66 114.58 120.35 1psb h GLU 4 Ca 0.05 -0.14 -0.01 0.00 0.34 0.00 0.00 59.36 59.61 1psb h GLU 4 Cb 0.02 -0.21 0.00 0.00 -0.10 0.00 0.00 28.75 28.46 1psb h GLU 4 CO -0.01 0.81 -0.10 -0.22 -1.16 0.00 0.00 179.01 178.32 1psb h LYS 5 N 1.06 -0.28 -0.21 2.33 1.63 -0.35 0.61 116.57 121.37 1psb h LYS 5 Ca 0.27 0.02 0.06 0.00 -0.85 0.00 0.00 60.65 60.14 1psb h LYS 5 Cb 0.06 0.06 -0.07 0.00 -0.60 0.00 0.00 32.23 31.69 1psb h LYS 5 CO -0.04 -0.14 -0.29 0.00 -3.45 0.00 0.00 179.45 175.53 1psb h ALA 6 N 0.41 -0.25 0.12 5.00 0.00 -0.68 0.43 119.26 124.28 1psb h ALA 6 Ca -0.03 0.05 0.02 0.00 0.00 0.00 0.00 54.91 54.95 1psb h ALA 6 Cb 0.28 0.58 -0.04 0.00 0.00 0.00 0.00 17.79 18.61 1psb h ALA 6 CO 0.05 -0.74 -0.31 0.28 0.00 0.00 0.00 179.25 178.53 1psb h VAL 7 N -0.32 0.33 -0.51 0.00 2.07 -0.60 -0.17 116.25 117.06 1psb h VAL 7 Ca 0.12 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.62 1psb h VAL 7 Cb 0.51 0.33 -0.02 0.00 -1.52 0.00 0.00 31.29 30.59 1psb h VAL 7 CO -0.39 0.00 0.24 -0.37 0.02 0.00 0.00 177.57 177.07 1psb h VAL 8 N -0.54 1.17 -0.26 2.57 -1.51 -0.71 -2.04 116.25 114.94 1psb h VAL 8 Ca 0.03 -0.50 0.03 0.00 -1.23 0.00 0.00 66.70 65.03 1psb h VAL 8 Cb 0.57 0.53 -0.03 0.00 -2.13 0.00 0.00 31.29 30.23 1psb h VAL 8 CO -0.18 0.20 0.09 0.00 -1.23 0.00 0.00 177.57 176.45 1psb h ALA 9 N 1.55 0.29 -0.11 5.19 0.00 -0.05 0.17 119.26 126.30 1psb h ALA 9 Ca 0.18 0.03 0.04 0.00 0.00 0.00 0.00 54.91 55.15 1psb h ALA 9 Cb 0.09 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 17.85 1psb h ALA 9 CO -0.02 -0.32 -0.12 -0.07 0.00 0.00 0.00 179.25 178.72 1psb h LEU 10 N 0.21 -0.38 0.34 0.00 3.38 -0.41 0.06 115.31 118.52 1psb h LEU 10 Ca 0.11 0.07 -0.02 0.00 0.09 0.00 0.00 57.88 58.14 1psb h LEU 10 Cb 0.08 0.18 0.00 0.00 0.09 0.00 0.00 40.66 41.01 1psb h LEU 10 CO -0.11 -0.16 -0.16 0.40 0.09 0.00 0.00 178.44 178.49 1psb h ILE 11 N -0.15 0.67 0.10 1.22 2.04 -1.10 -1.07 117.51 119.22 1psb h ILE 11 Ca 0.08 -0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.93 1psb h ILE 11 Cb 0.27 0.67 0.00 0.00 -0.74 0.00 0.00 36.82 37.02 1psb h ILE 11 CO -0.20 0.00 -0.05 -0.78 0.00 0.00 0.00 178.15 177.12 1psb h ASP 12 N -0.46 -0.12 0.12 1.72 3.58 -0.48 0.94 116.42 121.72 1psb h ASP 12 Ca -0.05 -0.13 0.01 0.00 0.42 0.00 0.00 57.03 57.28 1psb h ASP 12 Cb 0.35 0.03 -0.02 0.00 1.72 0.00 0.00 39.33 41.41 1psb h ASP 12 CO 0.08 0.06 -0.17 0.58 -2.88 0.00 0.00 179.24 176.90 1psb h VAL 13 N -0.29 0.61 -0.44 2.25 2.07 -1.00 0.58 116.25 120.02 1psb h VAL 13 Ca -0.01 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.60 1psb h VAL 13 Cb 0.24 0.61 -0.09 0.00 -1.52 0.00 0.00 31.29 30.53 1psb h VAL 13 CO 0.02 0.00 -0.20 0.15 0.02 0.00 0.00 177.57 177.57 1psb h PHE 14 N -0.35 -0.49 -0.79 1.57 3.04 -1.02 -1.07 116.94 117.84 1psb h PHE 14 Ca 0.02 0.05 0.11 0.00 3.98 0.00 0.00 57.97 62.13 1psb h PHE 14 Cb 0.35 0.28 -0.08 0.00 2.56 0.00 0.00 35.95 39.07 1psb h PHE 14 CO -0.16 -0.28 0.40 1.25 -2.02 0.00 0.00 178.31 177.50 1psb h HIS 15 N -0.11 0.72 -0.52 0.41 2.76 0.00 0.11 115.15 118.52 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 0.43 -0.20 -0.05 0.00 1.55 0.00 0.00 27.41 29.14 1psb h HIS 15 CO -0.45 0.23 0.22 1.96 -1.30 0.00 0.00 177.93 178.58 1psb h GLN 16 N 0.64 0.41 0.12 5.26 1.08 0.42 0.65 115.11 123.70 1psb h GLN 16 Ca 0.40 -0.02 -0.01 0.00 -1.45 0.00 0.00 58.65 57.57 1psb h GLN 16 Cb 0.48 -0.09 0.00 0.00 -0.05 0.00 0.00 27.48 27.82 1psb h GLN 16 CO -0.31 0.27 -0.06 1.88 -0.95 0.00 0.00 178.83 179.67 1psb h TYR 17 N 0.42 -0.15 0.00 2.96 -1.99 -1.05 -3.34 116.97 113.82 1psb h TYR 17 Ca 0.25 -0.00 -0.01 0.00 2.00 0.00 0.00 58.73 60.96 1psb h TYR 17 Cb 0.23 0.05 -0.00 0.00 2.00 0.00 0.00 36.73 39.01 1psb h TYR 17 CO -0.14 0.32 -0.03 0.66 -0.00 0.00 0.00 178.16 178.97 1psb h SER 18 N -0.88 0.00 -0.11 3.88 4.64 -0.77 0.90 113.55 121.21 1psb h SER 18 Ca -0.02 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 61.29 1psb h SER 18 Cb 0.54 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.62 1psb h SER 18 CO 0.03 0.03 0.03 1.23 -0.87 0.00 0.00 176.83 177.28 1psb h GLY 19 N 0.21 0.27 0.02 -0.77 0.00 -0.98 -0.40 103.07 101.42 1psb h GLY 19 Ca -0.00 -0.12 -0.00 0.00 0.00 0.00 0.00 47.33 47.21 1psb h GLY 19 CO 0.00 0.12 -0.00 3.21 0.00 0.00 0.00 176.54 179.87 1psb h ARG 20 N 0.25 -0.01 -2.65 4.80 3.08 -0.94 -3.43 114.38 115.47 1psb h ARG 20 Ca 0.06 0.00 -0.45 0.00 0.07 0.00 0.00 59.98 59.66 1psb h ARG 20 Cb 0.13 0.00 -0.38 0.00 0.08 0.00 0.00 29.97 29.80 1psb h ARG 20 CO -0.00 0.55 -0.73 -1.21 -1.07 0.00 0.00 179.97 177.51 1psb s GLU 21 N -2.03 0.20 0.00 0.04 2.02 -1.17 -4.91 118.70 112.85 1psb s GLU 21 Ca -0.11 -0.30 0.00 0.00 0.02 0.00 0.00 54.97 54.58 1psb s GLU 21 Cb -0.02 -1.14 0.00 0.00 0.10 0.00 0.00 34.13 33.07 1psb s GLU 21 CO 0.40 -0.94 0.00 0.41 0.02 0.00 0.00 175.26 175.15 1psb n GLY 22 N 5.28 0.00 4.52 -1.39 0.00 -0.99 -2.07 105.19 110.52 1psb n GLY 22 Ca -0.05 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.55 1psb n GLY 22 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1psb n ASP 23 N 0.00 -1.88 0.00 1.61 5.75 -1.07 -0.28 116.55 120.68 1psb n ASP 23 Ca 0.00 -1.23 0.00 0.00 -0.01 0.00 0.00 54.79 53.55 1psb n ASP 23 Cb 0.00 -1.69 0.00 0.00 -1.03 0.00 0.00 41.12 38.40 1psb n ASP 23 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 1psb n LYS 24 N -4.10 0.00 -0.00 0.11 5.02 -0.19 -4.50 118.16 114.50 1psb n LYS 24 Ca 0.11 0.00 0.07 0.00 -2.02 0.00 0.00 58.31 56.47 1psb n LYS 24 Cb 0.46 -1.34 -0.09 0.00 -0.02 0.00 0.00 35.03 34.04 1psb n LYS 24 CO 0.00 0.00 0.00 1.58 -0.52 0.00 0.00 177.40 178.46 1psb n HIS 25 N -0.33 0.00 -4.23 2.13 -0.00 -1.04 -4.62 115.22 107.14 1psb n HIS 25 Ca 0.00 0.00 -0.13 0.00 0.46 0.00 0.00 57.72 58.05 1psb n HIS 25 Cb 0.00 -0.04 -0.10 0.00 -0.12 0.00 0.00 29.99 29.73 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 -2.45 1.12 -0.13 1.57 1.02 0.61 -0.44 119.74 121.05 1psb s LYS 26 Ca 0.04 -1.56 0.01 0.00 0.02 0.00 0.00 55.97 54.49 1psb s LYS 26 Cb 0.11 -0.08 0.02 0.00 -0.52 0.00 0.00 37.83 37.35 1psb s LYS 26 CO 0.60 -0.22 -0.16 -0.51 -0.92 0.00 0.00 175.35 174.14 1psb s LEU 27 N -3.16 1.80 0.85 3.17 1.43 0.62 -4.17 118.68 119.22 1psb s LEU 27 Ca 0.28 -0.49 -0.11 0.00 -1.03 0.00 0.00 54.13 52.77 1psb s LEU 27 Cb 0.07 -1.20 0.10 0.00 0.03 0.00 0.00 46.19 45.19 1psb s LEU 27 CO 0.06 0.00 1.09 -0.54 0.23 0.00 0.00 176.35 177.19 1psb s LYS 28 N 1.12 1.64 0.50 1.70 -0.14 -0.88 -0.38 119.74 123.30 1psb s LYS 28 Ca -0.03 0.81 0.20 0.00 -1.36 0.00 0.00 55.97 55.60 1psb s LYS 28 Cb -0.14 -1.85 1.27 0.00 -1.68 0.00 0.00 37.83 35.42 1psb s LYS 28 CO -0.05 -1.97 2.03 1.57 -0.76 0.00 0.00 175.35 176.16 1psb h LYS 29 N -1.35 0.11 0.05 1.68 -0.00 -1.91 0.20 116.57 115.34 1psb h LYS 29 Ca -0.48 -0.01 -0.00 0.00 -0.00 0.00 0.00 60.65 60.16 1psb h LYS 29 Cb 1.27 -0.02 0.00 0.00 -0.00 0.00 0.00 32.23 33.48 1psb h LYS 29 CO 0.56 0.07 -0.02 0.66 -0.00 0.00 0.00 179.45 180.71 1psb h SER 30 N 0.11 -0.06 -0.27 7.07 4.64 -1.94 -3.14 113.55 119.96 1psb h SER 30 Ca 0.20 -0.21 -0.14 0.00 -0.47 0.00 0.00 61.79 61.17 1psb h SER 30 Cb 0.65 0.01 -0.00 0.00 -0.31 0.00 0.00 62.40 62.76 1psb h SER 30 CO -0.02 0.18 -0.39 -0.33 -0.87 0.00 0.00 176.83 175.40 1psb h GLU 31 N -0.29 0.75 0.00 4.77 4.39 -1.42 -3.32 114.58 119.46 1psb h GLU 31 Ca -0.01 -0.44 0.03 0.00 0.34 0.00 0.00 59.36 59.28 1psb h GLU 31 Cb 0.26 0.04 -0.03 0.00 -0.10 0.00 0.00 28.75 28.92 1psb h GLU 31 CO 0.01 1.06 -0.18 1.25 -1.16 0.00 0.00 179.01 180.00 1psb h LEU 32 N 0.49 -0.52 -0.35 1.33 7.12 -0.74 0.81 115.31 123.45 1psb h LEU 32 Ca 0.03 0.07 0.02 0.00 0.13 0.00 0.00 57.88 58.14 1psb h LEU 32 Cb 0.98 0.22 -0.03 0.00 -0.53 0.00 0.00 40.66 41.30 1psb h LEU 32 CO 0.09 -0.24 0.18 0.07 -0.13 0.00 0.00 178.44 178.40 1psb h LYS 33 N -0.29 0.35 -0.28 1.25 5.09 -1.66 0.70 116.57 121.74 1psb h LYS 33 Ca 0.05 -0.02 -0.04 0.00 0.09 0.00 0.00 60.65 60.74 1psb h LYS 33 Cb 0.36 -0.08 -0.01 0.00 0.10 0.00 0.00 32.23 32.60 1psb h LYS 33 CO -0.17 0.23 0.03 1.05 -2.09 0.00 0.00 179.45 178.51 1psb h GLU 34 N 0.36 0.46 -0.31 0.07 4.11 -1.58 0.81 114.58 118.50 1psb h GLU 34 Ca 0.15 -0.13 0.07 0.00 0.07 0.00 0.00 59.36 59.52 1psb h GLU 34 Cb 0.05 -0.05 -0.08 0.00 0.50 0.00 0.00 28.75 29.17 1psb h GLU 34 CO -0.10 0.59 -0.33 1.25 0.07 0.00 0.00 179.01 180.49 1psb h LEU 35 N 0.27 -1.06 0.42 3.06 7.12 -0.49 0.13 115.31 124.76 1psb h LEU 35 Ca 0.08 0.18 -0.02 0.00 0.13 0.00 0.00 57.88 58.25 1psb h LEU 35 Cb 0.36 0.48 0.00 0.00 -0.53 0.00 0.00 40.66 40.97 1psb h LEU 35 CO 0.01 -0.33 -0.20 0.40 -0.13 0.00 0.00 178.44 178.18 1psb h ILE 36 N -0.30 0.56 -0.69 4.05 1.08 -0.69 0.06 117.51 121.58 1psb h ILE 36 Ca 0.15 -0.36 0.12 0.00 -0.39 0.00 0.00 64.86 64.37 1psb h ILE 36 Cb 0.54 0.72 -0.12 0.00 -3.07 0.00 0.00 36.82 34.89 1psb h ILE 36 CO -0.48 0.06 -0.35 0.78 -0.69 0.00 0.00 178.15 177.47 1psb h ASN 37 N -0.78 -1.24 -0.24 1.72 2.35 -0.66 0.24 115.58 116.96 1psb h ASN 37 Ca -0.06 0.25 -0.06 0.00 -0.55 0.00 0.00 56.30 55.88 1psb h ASN 37 Cb 0.54 0.62 -0.01 0.00 0.05 0.00 0.00 38.32 39.52 1psb h ASN 37 CO 0.09 -0.30 -0.08 0.78 -1.65 0.00 0.00 177.43 176.28 1psb h ASN 38 N -0.13 0.48 0.08 5.81 -0.26 -0.64 -3.27 115.58 117.65 1psb h ASN 38 Ca 0.26 -0.38 -0.32 0.00 -0.56 0.00 0.00 56.30 55.30 1psb h ASN 38 Cb 0.56 -0.13 -0.02 0.00 -1.06 0.00 0.00 38.32 37.66 1psb h ASN 38 CO -0.75 0.75 -1.72 -0.62 -1.06 0.00 0.00 177.43 174.03 1psb n GLU 39 N -4.54 0.68 -0.73 0.81 -0.58 -0.00 -4.39 120.64 111.89 1psb n GLU 39 Ca -0.04 0.38 0.00 0.00 -0.42 0.00 0.00 57.16 57.09 1psb n GLU 39 Cb 0.31 -1.72 0.27 0.00 -0.57 0.00 0.00 31.44 29.73 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 -3.86 4.82 -0.34 -4.62 4.32 0.82 -4.71 117.00 113.43 1psb n LEU 40 Ca -0.32 -2.47 0.19 0.00 -0.02 0.00 0.00 56.01 53.39 1psb n LEU 40 Cb 0.91 -0.66 0.43 0.00 -1.62 0.00 0.00 43.42 42.47 1psb n LEU 40 CO 0.33 0.61 1.18 0.28 -1.22 0.00 0.00 177.39 178.58 1psb h SER 41 N 2.52 0.60 0.73 -1.43 0.02 -1.68 0.32 113.55 114.62 1psb h SER 41 Ca 0.10 0.12 -0.21 0.00 -0.84 0.00 0.00 61.79 60.96 1psb h SER 41 Cb 1.78 0.03 -0.04 0.00 0.14 0.00 0.00 62.40 64.31 1psb h SER 41 CO 0.47 0.10 -1.39 -0.74 -1.14 0.00 0.00 176.83 174.12 1psb h HIS 42 N 0.52 0.00 0.27 3.45 -0.00 -1.92 -3.40 115.15 114.06 1psb h HIS 42 Ca 0.63 0.00 -0.01 0.00 -0.00 0.00 0.00 60.37 60.99 1psb h HIS 42 Cb 1.33 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.75 1psb h HIS 42 CO -0.00 0.77 -0.13 0.74 -0.00 0.00 0.00 177.93 179.31 1psb h PHE 43 N 0.00 -0.33 -3.74 5.26 -1.00 -0.87 -3.46 116.94 112.81 1psb h PHE 43 Ca -0.18 -0.01 -0.68 0.00 2.81 0.00 0.00 57.97 59.92 1psb h PHE 43 Cb 1.75 0.11 -0.19 0.00 3.61 0.00 0.00 35.95 41.23 1psb h PHE 43 CO 0.00 -0.21 -0.75 -0.51 -1.61 0.00 0.00 178.31 175.23 1psb s LEU 44 N -8.33 2.91 1.00 1.54 1.02 0.43 -5.13 118.68 112.12 1psb s LEU 44 Ca -0.05 -0.32 -0.12 0.00 0.02 0.00 0.00 54.13 53.66 1psb s LEU 44 Cb 0.01 -1.70 0.19 0.00 0.02 0.00 0.00 46.19 44.70 1psb s LEU 44 CO 0.16 0.24 1.08 -1.83 0.02 0.00 0.00 176.35 176.02 1psb s GLU 45 N -1.64 0.43 0.43 1.70 -1.05 -1.26 -4.24 118.70 113.07 1psb s GLU 45 Ca 0.17 1.01 -0.23 0.00 -0.15 0.00 0.00 54.97 55.77 1psb s GLU 45 Cb -0.11 -1.70 -0.11 0.00 -0.44 0.00 0.00 34.13 31.78 1psb s GLU 45 CO 0.08 -2.87 0.86 -0.85 0.95 0.00 0.00 175.26 173.44 1psb n GLU 46 N -4.34 1.06 -3.43 -4.83 0.28 -1.26 -4.93 120.64 103.19 1psb n GLU 46 Ca 0.07 0.38 -0.44 0.00 -0.16 0.00 0.00 57.16 57.02 1psb n GLU 46 Cb 0.54 -1.88 -0.05 0.00 1.43 0.00 0.00 31.44 31.48 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 -1.35 4.90 -0.13 3.84 -1.09 -1.26 -4.93 121.20 121.18 1psb s ILE 47 Ca 0.64 -2.12 -0.11 0.00 -2.23 0.00 0.00 60.65 56.84 1psb s ILE 47 Cb -0.56 -4.12 -0.04 0.00 -1.58 0.00 0.00 42.46 36.16 1psb s ILE 47 CO 0.56 -0.90 -0.20 1.17 -1.23 0.00 0.00 174.94 174.33 1psb n LYS 48 N 4.47 0.42 -2.33 2.79 4.81 -1.26 -4.87 118.16 122.18 1psb n LYS 48 Ca 0.00 0.39 -0.41 0.00 -0.87 0.00 0.00 58.31 57.43 1psb n LYS 48 Cb 0.42 -1.49 -0.03 0.00 0.02 0.00 0.00 35.03 33.95 1psb n LYS 48 CO 0.00 0.00 0.00 -2.00 1.17 0.00 0.00 177.40 176.57 1psb s GLU 49 N -2.28 3.10 0.42 1.64 2.12 -1.26 -4.87 118.70 117.56 1psb s GLU 49 Ca -0.17 0.34 0.30 0.00 0.36 0.00 0.00 54.97 55.81 1psb s GLU 49 Cb 0.02 -4.21 1.41 0.00 0.26 0.00 0.00 34.13 31.62 1psb s GLU 49 CO 0.25 -2.20 1.49 0.94 -0.54 0.00 0.00 175.26 175.20 1psb n GLN 50 N 8.98 -0.04 -0.06 4.30 -0.06 -1.26 -0.24 117.38 129.01 1psb n GLN 50 Ca 0.12 1.21 -0.15 0.00 -2.00 0.00 0.00 57.00 56.18 1psb n GLN 50 Cb 0.50 -2.36 -0.06 0.00 -4.06 0.00 0.00 30.24 24.26 1psb n GLN 50 CO 0.00 0.00 0.00 0.93 -0.20 0.00 0.00 177.06 177.79 1psb h GLU 51 N 0.00 0.75 -0.32 3.69 4.39 -1.98 -2.58 114.58 118.52 1psb h GLU 51 Ca 0.84 -0.51 -0.13 0.00 0.34 0.00 0.00 59.36 59.90 1psb h GLU 51 Cb 2.67 0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 31.38 1psb h GLU 51 CO -0.47 1.13 -0.33 0.28 -1.16 0.00 0.00 179.01 178.46 1psb h VAL 52 N 0.48 1.28 -0.60 3.13 2.07 -1.01 0.81 116.25 122.41 1psb h VAL 52 Ca -0.00 -1.47 0.09 0.00 0.82 0.00 0.00 66.70 66.13 1psb h VAL 52 Cb 1.13 1.39 -0.07 0.00 -1.52 0.00 0.00 31.29 32.22 1psb h VAL 52 CO 0.11 0.48 0.23 -0.37 0.02 0.00 0.00 177.57 178.05 1psb h VAL 53 N 0.60 0.80 -0.88 2.57 -1.51 -1.51 0.46 116.25 116.79 1psb h VAL 53 Ca 0.06 -0.15 -0.02 0.00 -1.23 0.00 0.00 66.70 65.37 1psb h VAL 53 Cb 0.85 0.34 -0.04 0.00 -2.13 0.00 0.00 31.29 30.31 1psb h VAL 53 CO 0.07 0.08 0.46 -0.78 -1.23 0.00 0.00 177.57 176.17 1psb h ASP 54 N 0.43 1.12 -0.08 4.19 3.58 -0.90 0.97 116.42 125.71 1psb h ASP 54 Ca 0.30 -0.11 0.00 0.00 0.42 0.00 0.00 57.03 57.64 1psb h ASP 54 Cb 0.34 -0.29 -0.00 0.00 1.72 0.00 0.00 39.33 41.10 1psb h ASP 54 CO -0.28 0.91 0.05 0.50 -2.88 0.00 0.00 179.24 177.54 1psb h LYS 55 N 1.24 0.11 -0.39 0.28 3.64 0.61 0.14 116.57 122.20 1psb h LYS 55 Ca 0.31 -0.01 -0.03 0.00 -1.27 0.00 0.00 60.65 59.65 1psb h LYS 55 Cb 0.06 -0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 31.84 1psb h LYS 55 CO -0.05 0.08 0.11 -0.39 -2.27 0.00 0.00 179.45 176.94 1psb h VAL 56 N 0.10 1.22 -0.43 2.00 -1.51 -0.74 -0.10 116.25 116.80 1psb h VAL 56 Ca 0.03 -0.72 0.05 0.00 -1.23 0.00 0.00 66.70 64.83 1psb h VAL 56 Cb -0.00 0.96 -0.05 0.00 -2.13 0.00 0.00 31.29 30.07 1psb h VAL 56 CO -0.01 0.25 0.15 0.00 -1.23 0.00 0.00 177.57 176.74 1psb h MET 57 N 0.48 0.31 -0.46 5.19 -0.00 -0.55 -1.20 114.93 118.70 1psb h MET 57 Ca 0.12 -0.02 0.05 0.00 -0.00 0.00 0.00 59.70 59.85 1psb h MET 57 Cb 0.27 -0.07 -0.05 0.00 -0.00 0.00 0.00 31.60 31.76 1psb h MET 57 CO -0.00 0.20 0.20 1.49 -0.00 0.00 0.00 176.91 178.80 1psb h GLU 58 N 0.32 0.39 -0.82 -0.10 4.81 -0.56 0.34 114.58 118.96 1psb h GLU 58 Ca 0.20 -0.02 0.11 0.00 -0.13 0.00 0.00 59.36 59.52 1psb h GLU 58 Cb 0.19 -0.09 -0.06 0.00 0.63 0.00 0.00 28.75 29.42 1psb h GLU 58 CO -0.20 0.26 0.53 1.15 -0.73 0.00 0.00 179.01 180.01 1psb h THR 59 N 0.40 0.90 0.13 0.32 2.02 0.10 -2.03 112.91 114.75 1psb h THR 59 Ca 0.21 -0.24 -0.31 0.00 0.77 0.00 0.00 66.41 66.85 1psb h THR 59 Cb 0.16 0.15 -0.00 0.00 -1.74 0.00 0.00 68.15 66.72 1psb h THR 59 CO -0.18 0.13 -1.52 -0.07 0.37 0.00 0.00 175.52 174.25 1psb h LEU 60 N 0.69 0.42 -6.83 2.58 3.38 -0.18 -3.44 115.31 111.93 1psb h LEU 60 Ca 0.39 -0.57 -0.61 0.00 0.09 0.00 0.00 57.88 57.18 1psb h LEU 60 Cb 0.56 -0.14 0.12 0.00 0.09 0.00 0.00 40.66 41.29 1psb h LEU 60 CO -0.16 1.47 1.66 -0.67 0.09 0.00 0.00 178.44 180.83 1psb n ASP 61 N -3.48 1.47 0.14 -0.43 2.03 0.11 -4.71 116.55 111.69 1psb n ASP 61 Ca -0.16 -2.56 0.19 0.00 0.52 0.00 0.00 54.79 52.79 1psb n ASP 61 Cb 1.05 -0.69 0.77 0.00 -0.72 0.00 0.00 41.12 41.53 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 9.34 0.00 0.98 1.67 0.02 -1.85 -0.04 113.55 123.67 1psb h SER 62 Ca 0.31 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.26 1psb h SER 62 Cb 0.69 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.23 1psb h SER 62 CO 2.02 0.00 0.00 0.44 -1.14 0.00 0.00 176.83 178.15 1psb h ASP 63 N 0.00 0.00 -6.39 3.07 5.19 -1.93 -3.47 116.42 112.89 1psb h ASP 63 Ca 0.15 0.00 -0.49 0.00 -0.62 0.00 0.00 57.03 56.07 1psb h ASP 63 Cb 0.91 0.00 -0.07 0.00 0.18 0.00 0.00 39.33 40.35 1psb h ASP 63 CO -0.00 0.00 -0.78 0.61 -3.12 0.00 0.00 179.24 175.95 1psb n GLY 64 N 0.36 -0.47 0.36 2.75 0.00 -0.03 -4.87 105.19 103.30 1psb n GLY 64 Ca 0.03 0.18 0.04 0.00 0.00 0.00 0.00 46.02 46.26 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 -2.81 2.27 0.00 1.61 2.03 -1.26 -5.01 116.55 113.37 1psb n ASP 65 Ca 0.02 -1.77 0.00 0.00 0.52 0.00 0.00 54.79 53.56 1psb n ASP 65 Cb 0.53 -0.10 0.00 0.00 -0.72 0.00 0.00 41.12 40.83 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 0.22 1.51 3.70 0.27 0.00 -1.26 -4.87 105.19 104.75 1psb n GLY 66 Ca 0.06 0.05 -0.42 0.00 0.00 0.00 0.00 46.02 45.71 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 0.00 4.13 -0.18 1.61 -1.05 -1.26 -4.66 118.70 117.29 1psb s GLU 67 Ca 0.00 2.62 -0.26 0.00 -0.15 0.00 0.00 54.97 57.18 1psb s GLU 67 Cb 0.00 -3.52 -0.01 0.00 -0.44 0.00 0.00 34.13 30.16 1psb s GLU 67 CO 0.00 -0.84 0.87 0.00 0.95 0.00 0.00 175.26 176.24 1psb s ASP 69 N 1.18 6.20 0.30 0.00 -1.08 -1.26 -0.28 116.67 121.73 1psb s ASP 69 Ca 0.39 1.57 0.05 0.00 -0.52 0.00 0.00 52.55 54.05 1psb s ASP 69 Cb -0.16 -2.50 0.77 0.00 -1.46 0.00 0.00 42.92 39.57 1psb s ASP 69 CO 0.12 -0.88 1.71 0.15 0.52 0.00 0.00 175.17 176.78 1psb h PHE 70 N 0.24 0.78 -0.88 -5.34 3.57 -1.12 0.18 116.94 114.37 1psb h PHE 70 Ca -0.46 0.04 0.04 0.00 3.53 0.00 0.00 57.97 61.12 1psb h PHE 70 Cb 1.20 -0.20 -0.05 0.00 2.79 0.00 0.00 35.95 39.68 1psb h PHE 70 CO 0.63 0.00 0.57 1.96 -2.23 0.00 0.00 178.31 179.24 1psb h GLN 71 N 0.47 1.06 -0.18 1.11 1.08 -1.92 0.18 115.11 116.91 1psb h GLN 71 Ca 0.58 -0.06 -0.18 0.00 -1.45 0.00 0.00 58.65 57.54 1psb h GLN 71 Cb 1.09 -0.24 0.01 0.00 -0.05 0.00 0.00 27.48 28.29 1psb h GLN 71 CO -0.50 0.70 -0.59 0.93 -0.95 0.00 0.00 178.83 178.42 1psb h GLU 72 N 1.09 0.71 -0.22 1.46 4.39 -1.05 0.41 114.58 121.38 1psb h GLU 72 Ca 0.35 -0.53 0.06 0.00 0.34 0.00 0.00 59.36 59.58 1psb h GLU 72 Cb 0.02 0.09 -0.06 0.00 -0.10 0.00 0.00 28.75 28.70 1psb h GLU 72 CO -0.12 1.15 -0.17 0.35 -1.16 0.00 0.00 179.01 179.06 1psb h PHE 73 N 0.42 -0.42 -0.78 4.33 3.57 -0.67 0.56 116.94 123.95 1psb h PHE 73 Ca -0.02 0.03 0.04 0.00 3.53 0.00 0.00 57.97 61.55 1psb h PHE 73 Cb 1.21 0.22 -0.05 0.00 2.79 0.00 0.00 35.95 40.12 1psb h PHE 73 CO 0.09 -0.24 0.48 0.52 -2.23 0.00 0.00 178.31 176.94 1psb h MET 74 N -0.16 0.89 -0.48 1.11 2.86 -0.42 0.12 114.93 118.85 1psb h MET 74 Ca 0.13 -0.05 0.03 0.00 -2.06 0.00 0.00 59.70 57.75 1psb h MET 74 Cb 0.36 -0.20 -0.04 0.00 0.06 0.00 0.00 31.60 31.78 1psb h MET 74 CO -0.32 0.59 0.26 0.00 1.06 0.00 0.00 176.91 178.50 1psb h ALA 75 N 1.35 0.61 0.20 6.32 0.00 -0.33 0.27 119.26 127.67 1psb h ALA 75 Ca 0.32 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.23 1psb h ALA 75 Cb 0.08 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.77 1psb h ALA 75 CO -0.14 -0.06 -0.09 0.35 0.00 0.00 0.00 179.25 179.30 1psb h PHE 76 N 0.52 -0.25 -0.84 0.00 3.57 -0.09 -2.08 116.94 117.77 1psb h PHE 76 Ca 0.20 -0.01 0.16 0.00 3.53 0.00 0.00 57.97 61.86 1psb h PHE 76 Cb 0.07 0.08 -0.10 0.00 2.79 0.00 0.00 35.95 38.79 1psb h PHE 76 CO -0.08 -0.13 0.40 0.28 -2.23 0.00 0.00 178.31 176.55 1psb h VAL 77 N -0.29 0.66 0.29 1.41 2.07 -0.54 0.10 116.25 119.96 1psb h VAL 77 Ca -0.03 -0.19 -0.00 0.00 0.82 0.00 0.00 66.70 67.30 1psb h VAL 77 Cb 0.23 0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 30.05 1psb h VAL 77 CO 0.04 0.10 -0.23 0.00 0.02 0.00 0.00 177.57 177.51 1psb h ALA 78 N 1.59 -0.51 -0.45 1.67 0.00 0.15 0.17 119.26 121.88 1psb h ALA 78 Ca 0.47 -0.09 -0.14 0.00 0.00 0.00 0.00 54.91 55.16 1psb h ALA 78 Cb 0.73 0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.81 1psb h ALA 78 CO -0.40 -0.81 -0.26 0.00 0.00 0.00 0.00 179.25 177.77 1psb h MET 79 N -0.53 0.96 -0.04 0.00 -0.00 -0.76 0.21 114.93 114.77 1psb h MET 79 Ca -0.02 -0.43 0.02 0.00 -0.00 0.00 0.00 59.70 59.27 1psb h MET 79 Cb 0.46 -0.02 -0.03 0.00 -0.00 0.00 0.00 31.60 32.02 1psb h MET 79 CO -0.01 1.10 -0.10 0.82 -0.00 0.00 0.00 176.91 178.72 1psb h ILE 80 N 0.81 0.73 -0.83 -0.10 1.08 -0.89 0.72 117.51 119.03 1psb h ILE 80 Ca 0.10 0.00 0.01 0.00 -0.39 0.00 0.00 64.86 64.58 1psb h ILE 80 Cb 0.84 0.73 -0.04 0.00 -3.07 0.00 0.00 36.82 35.28 1psb h ILE 80 CO 0.07 0.00 0.55 0.74 -0.69 0.00 0.00 178.15 178.82 1psb h THR 81 N -0.16 1.20 -0.22 -0.27 2.02 -0.45 -0.73 112.91 114.30 1psb h THR 81 Ca 0.05 -0.38 0.03 0.00 0.77 0.00 0.00 66.41 66.88 1psb h THR 81 Cb 0.23 -0.01 -0.03 0.00 -1.74 0.00 0.00 68.15 66.60 1psb h THR 81 CO -0.13 0.20 0.06 0.74 0.37 0.00 0.00 175.52 176.76 1psb h THR 82 N 1.11 0.92 -0.35 3.16 2.02 0.06 0.39 112.91 120.22 1psb h THR 82 Ca 0.31 -0.05 0.01 0.00 0.77 0.00 0.00 66.41 67.45 1psb h THR 82 Cb -0.11 0.75 -0.02 0.00 -1.74 0.00 0.00 68.15 67.04 1psb h THR 82 CO -0.07 0.03 0.23 0.00 0.37 0.00 0.00 175.52 176.07 1psb h ALA 83 N 1.15 0.45 -0.49 6.16 0.00 -0.40 0.34 119.26 126.47 1psb h ALA 83 Ca 0.10 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 54.93 1psb h ALA 83 Cb 0.08 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 1psb h ALA 83 CO -0.12 -0.11 0.05 0.00 0.00 0.00 0.00 179.25 179.07 1psb h HIS 85 N 0.74 -0.85 -0.64 0.00 6.17 0.33 0.17 115.15 121.07 1psb h HIS 85 Ca 0.15 -0.01 0.11 0.00 0.71 0.00 0.00 60.37 61.33 1psb h HIS 85 Cb 0.39 0.29 -0.08 0.00 2.52 0.00 0.00 27.41 30.53 1psb h HIS 85 CO 0.02 -0.51 0.21 0.93 0.71 0.00 0.00 177.93 179.29 1psb h GLU 86 N -0.86 0.36 0.11 5.26 5.08 -0.70 0.58 114.58 124.40 1psb h GLU 86 Ca -0.08 -0.02 0.02 0.00 -1.00 0.00 0.00 59.36 58.28 1psb h GLU 86 Cb 0.68 -0.08 -0.05 0.00 0.50 0.00 0.00 28.75 29.80 1psb h GLU 86 CO 0.10 0.24 -0.40 0.35 -1.00 0.00 0.00 179.01 178.30 1psb h PHE 87 N 0.37 -1.12 -0.11 4.33 3.57 -1.02 -3.10 116.94 119.86 1psb h PHE 87 Ca 0.34 0.03 0.03 0.00 3.53 0.00 0.00 57.97 61.90 1psb h PHE 87 Cb 0.47 0.48 -0.00 0.00 2.79 0.00 0.00 35.95 39.68 1psb h PHE 87 CO -0.19 -0.50 0.09 0.35 -2.23 0.00 0.00 178.31 175.83 1psb h PHE 88 N -0.62 0.00 -0.97 0.41 3.04 0.15 -0.71 116.94 118.24 1psb h PHE 88 Ca 0.03 0.00 0.25 0.00 3.98 0.00 0.00 57.97 62.22 1psb h PHE 88 Cb 0.66 0.00 -0.13 0.00 2.56 0.00 0.00 35.95 39.04 1psb h PHE 88 CO -0.36 0.00 0.52 0.93 -2.02 0.00 0.00 178.31 177.38 1psb h GLU 89 N 0.00 0.47 -2.14 1.11 4.39 -1.07 -0.55 114.58 116.79 1psb h GLU 89 Ca 0.05 -0.03 -0.59 0.00 0.34 0.00 0.00 59.36 59.14 1psb h GLU 89 Cb 0.24 -0.11 -0.41 0.00 -0.10 0.00 0.00 28.75 28.37 1psb h GLU 89 CO -0.00 0.31 -0.75 0.72 -1.16 0.00 0.00 179.01 178.13 1psb n HIS 90 N -4.96 2.52 0.00 4.33 8.25 -0.29 -5.15 115.22 119.91 1psb n HIS 90 Ca 0.26 -3.98 0.00 0.00 -0.26 0.00 0.00 57.72 53.74 1psb n HIS 90 Cb 0.74 -0.50 0.00 0.00 1.12 0.00 0.00 29.99 31.36 1psb n HIS 90 CO 0.00 0.00 0.00 -1.91 0.64 0.00 0.00 176.34 175.07