#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 -0.83 1.43 3.07 -2.05 0.55 114.58 116.61 1psb h GLU 2 Ca 0.00 0.01 0.00 0.00 -0.50 0.00 0.00 59.36 58.87 1psb h GLU 2 Cb 0.00 0.03 -0.04 0.00 -0.84 0.00 0.00 28.75 27.90 1psb h GLU 2 CO 0.00 -0.09 0.52 -0.07 -1.40 0.00 0.00 179.01 177.97 1psb h LEU 3 N -0.14 0.97 -0.60 1.33 3.38 -2.05 -0.21 115.31 117.99 1psb h LEU 3 Ca 0.25 -0.04 -0.04 0.00 0.09 0.00 0.00 57.88 58.14 1psb h LEU 3 Cb 0.56 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 41.04 1psb h LEU 3 CO -0.72 0.72 0.24 -0.33 0.09 0.00 0.00 178.44 178.44 1psb h GLU 4 N 1.13 0.91 0.21 1.13 5.08 -1.34 0.16 114.58 121.85 1psb h GLU 4 Ca 0.30 -0.17 -0.01 0.00 -1.00 0.00 0.00 59.36 58.48 1psb h GLU 4 Cb -0.09 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.02 1psb h GLU 4 CO -0.06 0.78 -0.10 0.87 -1.00 0.00 0.00 179.01 179.49 1psb h LYS 5 N 0.84 -0.27 -0.50 2.33 1.79 -0.69 0.63 116.57 120.70 1psb h LYS 5 Ca 0.20 0.02 0.10 0.00 -2.18 0.00 0.00 60.65 58.79 1psb h LYS 5 Cb 0.21 0.06 -0.08 0.00 -1.58 0.00 0.00 32.23 30.84 1psb h LYS 5 CO -0.02 -0.12 0.00 0.00 -1.08 0.00 0.00 179.45 178.23 1psb h ALA 6 N 0.42 0.48 0.36 3.86 0.00 -0.87 0.29 119.26 123.80 1psb h ALA 6 Ca -0.03 0.15 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 1psb h ALA 6 Cb 0.27 0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1psb h ALA 6 CO 0.05 -0.38 -0.24 0.28 0.00 0.00 0.00 179.25 178.95 1psb h VAL 7 N 0.12 0.49 -0.22 0.00 2.07 -0.40 -0.06 116.25 118.25 1psb h VAL 7 Ca 0.25 0.00 -0.04 0.00 0.82 0.00 0.00 66.70 67.73 1psb h VAL 7 Cb 0.38 0.49 -0.01 0.00 -1.52 0.00 0.00 31.29 30.63 1psb h VAL 7 CO -0.42 0.00 -0.06 -0.37 0.02 0.00 0.00 177.57 176.74 1psb h VAL 8 N -0.59 1.17 -0.12 2.57 -1.51 -0.53 0.00 116.25 117.24 1psb h VAL 8 Ca -0.03 -0.72 0.03 0.00 -1.23 0.00 0.00 66.70 64.74 1psb h VAL 8 Cb 0.50 1.08 -0.02 0.00 -2.13 0.00 0.00 31.29 30.71 1psb h VAL 8 CO 0.02 0.24 -0.03 0.00 -1.23 0.00 0.00 177.57 176.57 1psb h ALA 9 N 1.62 0.08 -0.09 5.19 0.00 -0.61 0.12 119.26 125.57 1psb h ALA 9 Ca 0.07 0.05 0.03 0.00 0.00 0.00 0.00 54.91 55.06 1psb h ALA 9 Cb 0.32 0.10 -0.04 0.00 0.00 0.00 0.00 17.79 18.17 1psb h ALA 9 CO 0.01 -0.49 -0.13 -0.07 0.00 0.00 0.00 179.25 178.57 1psb h LEU 10 N -0.00 -0.41 0.02 0.00 4.07 0.08 0.66 115.31 119.72 1psb h LEU 10 Ca 0.06 0.07 0.02 0.00 0.08 0.00 0.00 57.88 58.12 1psb h LEU 10 Cb 0.09 0.19 -0.03 0.00 1.08 0.00 0.00 40.66 41.99 1psb h LEU 10 CO -0.13 -0.18 -0.19 0.40 -1.08 0.00 0.00 178.44 177.26 1psb h ILE 11 N -0.18 0.56 0.17 1.22 2.04 -0.79 -0.73 117.51 119.80 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 0.29 0.56 0.00 0.00 -0.74 0.00 0.00 36.82 36.93 1psb h ILE 11 CO -0.20 0.00 -0.08 -0.78 0.00 0.00 0.00 178.15 177.09 1psb h ASP 12 N -0.31 -0.19 -0.21 1.72 3.58 -0.55 0.81 116.42 121.26 1psb h ASP 12 Ca 0.05 -0.22 0.05 0.00 0.42 0.00 0.00 57.03 57.32 1psb h ASP 12 Cb 0.38 0.05 -0.05 0.00 1.72 0.00 0.00 39.33 41.43 1psb h ASP 12 CO -0.16 0.13 -0.08 0.58 -2.88 0.00 0.00 179.24 176.83 1psb h VAL 13 N -0.53 0.72 0.04 2.25 2.07 -0.85 0.76 116.25 120.71 1psb h VAL 13 Ca -0.02 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.52 1psb h VAL 13 Cb 0.41 0.72 -0.03 0.00 -1.52 0.00 0.00 31.29 30.86 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 -0.04 -0.55 -0.09 1.57 3.04 -1.05 -2.55 116.94 117.27 1psb h PHE 14 Ca 0.11 0.02 0.04 0.00 3.98 0.00 0.00 57.97 62.11 1psb h PHE 14 Cb 0.21 0.24 -0.04 0.00 2.56 0.00 0.00 35.95 38.92 1psb h PHE 14 CO -0.25 -0.30 -0.15 1.25 -2.02 0.00 0.00 178.31 176.84 1psb h HIS 15 N -0.36 -0.40 -0.09 0.41 2.76 0.10 0.15 115.15 117.74 1psb h HIS 15 Ca 0.05 0.02 -0.03 0.00 -2.20 0.00 0.00 60.37 58.21 1psb h HIS 15 Cb 0.41 0.19 -0.01 0.00 1.55 0.00 0.00 27.41 29.55 1psb h HIS 15 CO -0.23 -0.22 -0.07 1.96 -1.30 0.00 0.00 177.93 178.07 1psb h GLN 16 N -0.21 0.12 0.15 5.26 1.08 -0.81 0.28 115.11 120.98 1psb h GLN 16 Ca 0.08 -0.02 -0.01 0.00 -1.45 0.00 0.00 58.65 57.26 1psb h GLN 16 Cb 0.33 -0.02 0.00 0.00 -0.05 0.00 0.00 27.48 27.73 1psb h GLN 16 CO -0.21 0.20 -0.07 1.88 -0.95 0.00 0.00 178.83 179.68 1psb h TYR 17 N 0.12 -0.18 -0.95 2.96 -1.99 -0.99 -3.38 116.97 112.57 1psb h TYR 17 Ca 0.03 -0.00 0.11 0.00 2.00 0.00 0.00 58.73 60.86 1psb h TYR 17 Cb 0.20 0.06 -0.07 0.00 2.00 0.00 0.00 36.73 38.92 1psb h TYR 17 CO 0.00 0.18 0.61 0.77 -0.00 0.00 0.00 178.16 179.72 1psb h SER 18 N -0.97 0.86 -0.06 3.88 0.02 -0.42 0.30 113.55 117.16 1psb h SER 18 Ca -0.02 0.03 0.02 0.00 -0.84 0.00 0.00 61.79 60.98 1psb h SER 18 Cb 0.44 -0.14 -0.00 0.00 0.14 0.00 0.00 62.40 62.84 1psb h SER 18 CO 0.03 0.48 0.07 1.23 -1.14 0.00 0.00 176.83 177.51 1psb h GLY 19 N 0.93 0.00 0.27 -3.77 0.00 -0.98 -2.81 103.07 96.71 1psb h GLY 19 Ca 0.45 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.78 1psb h GLY 19 CO -0.22 0.00 -0.03 3.21 0.00 0.00 0.00 176.54 179.51 1psb h ARG 20 N 0.00 0.02 -3.07 4.80 3.08 -1.10 -3.44 114.38 114.67 1psb h ARG 20 Ca 0.03 -0.02 -0.22 0.00 0.07 0.00 0.00 59.98 59.84 1psb h ARG 20 Cb 0.18 0.01 -0.31 0.00 0.08 0.00 0.00 29.97 29.93 1psb h ARG 20 CO -0.00 0.77 -0.53 -1.21 -1.07 0.00 0.00 179.97 177.93 1psb s GLU 21 N -3.20 0.16 0.00 0.04 2.02 -1.15 -4.99 118.70 111.58 1psb s GLU 21 Ca -0.17 0.51 0.00 0.00 0.02 0.00 0.00 54.97 55.33 1psb s GLU 21 Cb -0.01 -0.14 0.00 0.00 0.10 0.00 0.00 34.13 34.09 1psb s GLU 21 CO 0.69 -0.19 0.00 0.41 0.02 0.00 0.00 175.26 176.19 1psb n GLY 22 N 4.41 1.85 3.62 -1.39 0.00 -1.25 -1.01 105.19 111.42 1psb n GLY 22 Ca -0.23 -0.79 -0.04 0.00 0.00 0.00 0.00 46.02 44.96 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 -0.20 0.42 1.61 2.15 0.15 -4.90 116.67 111.91 1psb s ASP 23 Ca 0.00 -0.14 0.25 0.00 0.43 0.00 0.00 52.55 53.09 1psb s ASP 23 Cb 0.00 0.31 1.29 0.00 -0.30 0.00 0.00 42.92 44.22 1psb s ASP 23 CO 0.00 -0.54 1.67 0.07 -0.17 0.00 0.00 175.17 176.20 1psb h LYS 24 N 2.00 0.20 -0.01 4.34 2.10 -1.85 0.80 116.57 124.14 1psb h LYS 24 Ca -0.22 -0.01 0.00 0.00 -2.00 0.00 0.00 60.65 58.42 1psb h LYS 24 Cb 1.21 -0.04 0.00 0.00 -0.90 0.00 0.00 32.23 32.50 1psb h LYS 24 CO 0.27 0.13 -0.29 1.58 -2.00 0.00 0.00 179.45 179.14 1psb n HIS 25 N -4.71 0.00 -3.74 0.07 -0.00 -1.26 -4.45 115.22 101.12 1psb n HIS 25 Ca 0.33 0.00 -0.15 0.00 0.46 0.00 0.00 57.72 58.36 1psb n HIS 25 Cb 1.21 -0.04 -0.15 0.00 -0.12 0.00 0.00 29.99 30.88 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 -2.38 0.04 -0.26 1.57 1.02 0.27 -0.77 119.74 119.22 1psb s LYS 26 Ca 0.24 0.33 -0.20 0.00 0.02 0.00 0.00 55.97 56.35 1psb s LYS 26 Cb 0.19 -0.23 -0.02 0.00 -0.52 0.00 0.00 37.83 37.26 1psb s LYS 26 CO 0.50 -0.19 0.63 -0.51 -0.92 0.00 0.00 175.35 174.86 1psb s LEU 27 N 1.28 4.07 0.54 3.17 1.43 0.35 -0.67 118.68 128.85 1psb s LEU 27 Ca -0.07 0.67 -0.17 0.00 -1.03 0.00 0.00 54.13 53.53 1psb s LEU 27 Cb -0.12 -2.84 -0.07 0.00 0.03 0.00 0.00 46.19 43.19 1psb s LEU 27 CO -0.05 -0.38 1.01 -0.75 0.23 0.00 0.00 176.35 176.41 1psb s LYS 28 N 2.51 3.74 0.57 1.70 2.20 -0.18 -0.68 119.74 129.60 1psb s LYS 28 Ca 0.26 1.06 0.26 0.00 -0.36 0.00 0.00 55.97 57.20 1psb s LYS 28 Cb -0.15 -2.10 1.54 0.00 -1.51 0.00 0.00 37.83 35.60 1psb s LYS 28 CO 0.09 -0.45 2.07 1.57 -0.36 0.00 0.00 175.35 178.27 1psb h LYS 29 N 0.83 0.00 -0.29 4.03 5.09 -1.93 0.39 116.57 124.69 1psb h LYS 29 Ca -0.47 0.00 0.06 0.00 0.09 0.00 0.00 60.65 60.33 1psb h LYS 29 Cb 1.20 0.00 -0.06 0.00 0.10 0.00 0.00 32.23 33.47 1psb h LYS 29 CO 0.60 0.00 -0.09 0.66 -2.09 0.00 0.00 179.45 178.53 1psb h SER 30 N 0.00 -0.33 -0.00 7.07 4.64 -1.93 0.64 113.55 123.65 1psb h SER 30 Ca 0.13 0.10 -0.07 0.00 -0.47 0.00 0.00 61.79 61.47 1psb h SER 30 Cb 0.61 0.20 0.01 0.00 -0.31 0.00 0.00 62.40 62.91 1psb h SER 30 CO -0.00 -0.12 -0.27 -0.33 -0.87 0.00 0.00 176.83 175.24 1psb h GLU 31 N -0.03 0.18 -0.90 4.77 4.39 -0.65 -3.20 114.58 119.14 1psb h GLU 31 Ca 0.14 -0.20 0.09 0.00 0.34 0.00 0.00 59.36 59.74 1psb h GLU 31 Cb 0.25 0.06 -0.07 0.00 -0.10 0.00 0.00 28.75 28.88 1psb h GLU 31 CO -0.32 0.93 0.55 1.25 -1.16 0.00 0.00 179.01 180.26 1psb h LEU 32 N -0.48 0.82 0.60 1.33 6.46 -0.72 0.18 115.31 123.51 1psb h LEU 32 Ca -0.03 0.04 -0.02 0.00 -0.12 0.00 0.00 57.88 57.74 1psb h LEU 32 Cb 1.02 -0.13 -0.01 0.00 -0.73 0.00 0.00 40.66 40.82 1psb h LEU 32 CO 0.05 0.48 -0.42 0.50 -0.62 0.00 0.00 178.44 178.42 1psb h LYS 33 N 0.93 -0.94 -0.52 1.25 3.64 -0.94 0.06 116.57 120.04 1psb h LYS 33 Ca 0.43 0.06 -0.07 0.00 -1.27 0.00 0.00 60.65 59.81 1psb h LYS 33 Cb 0.34 0.21 -0.02 0.00 -0.41 0.00 0.00 32.23 32.35 1psb h LYS 33 CO -0.23 -0.63 0.06 1.05 -2.27 0.00 0.00 179.45 177.43 1psb h GLU 34 N -0.98 0.84 -0.16 1.90 4.11 -1.45 -0.42 114.58 118.43 1psb h GLU 34 Ca -0.08 -0.21 0.05 0.00 0.07 0.00 0.00 59.36 59.19 1psb h GLU 34 Cb 0.80 -0.11 -0.07 0.00 0.50 0.00 0.00 28.75 29.88 1psb h GLU 34 CO 0.05 0.80 -0.38 1.25 0.07 0.00 0.00 179.01 180.80 1psb h LEU 35 N 0.80 -1.20 0.10 3.06 7.12 -0.57 0.14 115.31 124.75 1psb h LEU 35 Ca 0.16 0.17 -0.01 0.00 0.13 0.00 0.00 57.88 58.34 1psb h LEU 35 Cb 0.39 0.50 0.00 0.00 -0.53 0.00 0.00 40.66 41.02 1psb h LEU 35 CO 0.01 -0.40 -0.05 0.40 -0.13 0.00 0.00 178.44 178.27 1psb h ILE 36 N -0.44 1.00 -0.50 4.05 2.04 -0.18 0.16 117.51 123.64 1psb h ILE 36 Ca 0.09 -0.39 0.01 0.00 1.00 0.00 0.00 64.86 65.57 1psb h ILE 36 Cb 0.60 1.25 -0.03 0.00 -0.74 0.00 0.00 36.82 37.90 1psb h ILE 36 CO -0.40 0.10 0.32 0.78 0.00 0.00 0.00 178.15 178.95 1psb h ASN 37 N -0.32 0.54 0.01 1.72 2.35 -0.92 0.24 115.58 119.20 1psb h ASN 37 Ca -0.01 -0.01 -0.19 0.00 -0.55 0.00 0.00 56.30 55.54 1psb h ASN 37 Cb 0.26 -0.13 0.02 0.00 0.05 0.00 0.00 38.32 38.52 1psb h ASN 37 CO 0.02 0.39 -0.73 -1.13 -1.65 0.00 0.00 177.43 174.33 1psb h ASN 38 N 0.65 0.63 0.14 5.81 -1.24 -0.68 -3.12 115.58 117.76 1psb h ASN 38 Ca 0.19 -0.76 -0.31 0.00 0.71 0.00 0.00 56.30 56.13 1psb h ASN 38 Cb -0.04 -0.19 -0.00 0.00 0.73 0.00 0.00 38.32 38.82 1psb h ASN 38 CO -0.06 1.31 -1.57 -0.33 -1.29 0.00 0.00 177.43 175.49 1psb h GLU 39 N 0.02 0.29 -0.92 6.67 4.39 -0.59 -3.37 114.58 121.07 1psb h GLU 39 Ca -0.09 -0.50 -0.61 0.00 0.34 0.00 0.00 59.36 58.49 1psb h GLU 39 Cb 1.43 0.19 -0.30 0.00 -0.10 0.00 0.00 28.75 29.96 1psb h GLU 39 CO 0.14 1.24 0.53 1.28 -1.16 0.00 0.00 179.01 181.04 1psb n LEU 40 N -3.78 6.94 -0.13 1.33 4.32 0.85 -4.79 117.00 121.73 1psb n LEU 40 Ca -0.26 -4.24 0.21 0.00 -0.02 0.00 0.00 56.01 51.71 1psb n LEU 40 Cb 0.97 -0.84 0.62 0.00 -1.62 0.00 0.00 43.42 42.55 1psb n LEU 40 CO 0.44 1.50 1.22 0.28 -1.22 0.00 0.00 177.39 179.61 1psb h SER 41 N 1.83 0.17 0.00 -1.43 0.02 -1.62 0.12 113.55 112.65 1psb h SER 41 Ca 0.55 0.01 -0.38 0.00 -0.84 0.00 0.00 61.79 61.14 1psb h SER 41 Cb 1.26 -0.02 -0.06 0.00 0.14 0.00 0.00 62.40 63.72 1psb h SER 41 CO 1.33 0.08 -2.34 1.41 -1.14 0.00 0.00 176.83 176.17 1psb n HIS 42 N -4.40 0.00 0.26 3.45 8.25 -1.26 -4.58 115.22 116.94 1psb n HIS 42 Ca 0.15 0.00 0.12 0.00 -0.26 0.00 0.00 57.72 57.73 1psb n HIS 42 Cb 0.71 -0.88 0.72 0.00 1.12 0.00 0.00 29.99 31.65 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 -0.43 0.00 -3.96 4.41 -1.00 -1.84 -3.41 116.94 110.71 1psb h PHE 43 Ca -0.57 0.00 -0.37 0.00 2.81 0.00 0.00 57.97 59.85 1psb h PHE 43 Cb 1.67 0.00 -0.22 0.00 3.61 0.00 0.00 35.95 41.02 1psb h PHE 43 CO -0.03 0.12 -0.76 -1.17 -1.61 0.00 0.00 178.31 174.86 1psb s LEU 44 N -7.39 2.26 0.57 1.54 2.96 0.40 -5.09 118.68 113.93 1psb s LEU 44 Ca -0.03 -0.58 -0.19 0.00 -0.22 0.00 0.00 54.13 53.11 1psb s LEU 44 Cb 0.13 -0.40 -0.05 0.00 0.50 0.00 0.00 46.19 46.38 1psb s LEU 44 CO 0.59 -0.11 1.18 -1.61 -1.32 0.00 0.00 176.35 175.08 1psb s GLU 45 N -1.63 3.16 0.59 1.98 0.41 -1.26 -4.41 118.70 117.53 1psb s GLU 45 Ca -0.04 1.76 -0.19 0.00 -0.41 0.00 0.00 54.97 56.08 1psb s GLU 45 Cb -0.10 -1.99 -0.04 0.00 -1.78 0.00 0.00 34.13 30.22 1psb s GLU 45 CO 0.02 -1.04 1.13 -0.85 -0.49 0.00 0.00 175.26 174.03 1psb n GLU 46 N -1.41 1.15 -0.07 1.61 0.28 -1.26 -4.95 120.64 115.99 1psb n GLU 46 Ca 0.13 0.44 -0.05 0.00 -0.16 0.00 0.00 57.16 57.51 1psb n GLU 46 Cb 0.50 -2.34 -0.03 0.00 1.43 0.00 0.00 31.44 31.01 1psb n GLU 46 CO 0.00 0.00 0.00 0.82 -0.16 0.00 0.00 177.13 177.79 1psb h ILE 47 N 0.77 0.18 0.00 3.84 2.04 -1.93 -3.48 117.51 118.94 1psb h ILE 47 Ca -0.49 -1.18 0.00 0.00 1.00 0.00 0.00 64.86 64.18 1psb h ILE 47 Cb 1.34 0.39 0.00 0.00 -0.74 0.00 0.00 36.82 37.82 1psb h ILE 47 CO 0.53 0.06 0.00 1.17 0.00 0.00 0.00 178.15 179.91 1psb n LYS 48 N -4.65 0.00 -1.88 2.37 4.81 -1.26 -4.82 118.16 112.72 1psb n LYS 48 Ca -0.07 0.00 -0.43 0.00 -0.87 0.00 0.00 58.31 56.94 1psb n LYS 48 Cb 0.23 0.00 -0.03 0.00 0.02 0.00 0.00 35.03 35.25 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 3.22 0.57 1.64 8.01 -1.26 -4.85 118.70 126.03 1psb s GLU 49 Ca 0.00 1.55 0.29 0.00 0.01 0.00 0.00 54.97 56.82 1psb s GLU 49 Cb 0.00 -4.26 1.47 0.00 -4.31 0.00 0.00 34.13 27.03 1psb s GLU 49 CO 0.00 -2.00 1.91 0.37 0.01 0.00 0.00 175.26 175.55 1psb h GLN 50 N 13.73 0.00 -0.74 1.61 -0.00 -2.01 0.89 115.11 128.59 1psb h GLN 50 Ca -0.35 0.00 0.05 0.00 -0.00 0.00 0.00 58.65 58.35 1psb h GLN 50 Cb 1.19 0.00 -0.05 0.00 0.00 0.00 0.00 27.48 28.62 1psb h GLN 50 CO 1.02 0.00 0.45 0.93 0.00 0.00 0.00 178.83 181.23 1psb h GLU 51 N 0.00 0.81 0.10 1.69 5.08 -1.97 -1.29 114.58 118.99 1psb h GLU 51 Ca 0.25 -0.05 -0.00 0.00 -1.00 0.00 0.00 59.36 58.56 1psb h GLU 51 Cb 1.24 -0.18 0.00 0.00 0.50 0.00 0.00 28.75 30.31 1psb h GLU 51 CO -0.00 0.54 -0.05 0.28 -1.00 0.00 0.00 179.01 178.78 1psb h VAL 52 N 0.84 1.09 -0.50 3.13 2.07 -1.18 0.10 116.25 121.80 1psb h VAL 52 Ca 0.32 -0.76 0.08 0.00 0.82 0.00 0.00 66.70 67.15 1psb h VAL 52 Cb 0.12 1.57 -0.06 0.00 -1.52 0.00 0.00 31.29 31.40 1psb h VAL 52 CO -0.15 0.18 0.14 1.62 0.02 0.00 0.00 177.57 179.39 1psb h VAL 53 N -0.49 0.78 -0.46 2.57 3.04 -1.57 -0.20 116.25 119.93 1psb h VAL 53 Ca -0.01 -0.10 0.04 0.00 -1.01 0.00 0.00 66.70 65.61 1psb h VAL 53 Cb 0.40 0.45 -0.04 0.00 -2.01 0.00 0.00 31.29 30.10 1psb h VAL 53 CO 0.02 0.05 0.23 -0.78 -1.01 0.00 0.00 177.57 176.09 1psb h ASP 54 N 0.30 0.34 -0.02 3.17 3.58 -0.98 1.00 116.42 123.80 1psb h ASP 54 Ca 0.25 0.02 0.00 0.00 0.42 0.00 0.00 57.03 57.72 1psb h ASP 54 Cb 0.29 -0.04 -0.00 0.00 1.72 0.00 0.00 39.33 41.30 1psb h ASP 54 CO -0.28 0.24 0.01 0.50 -2.88 0.00 0.00 179.24 176.83 1psb h LYS 55 N 0.47 0.03 -0.68 0.28 3.64 -0.01 0.90 116.57 121.19 1psb h LYS 55 Ca 0.20 -0.00 -0.07 0.00 -1.27 0.00 0.00 60.65 59.51 1psb h LYS 55 Cb 0.10 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 31.89 1psb h LYS 55 CO -0.14 0.02 0.14 -0.39 -2.27 0.00 0.00 179.45 176.82 1psb h VAL 56 N 0.02 1.26 -0.22 2.00 -1.51 -0.80 -0.09 116.25 116.91 1psb h VAL 56 Ca 0.01 -1.00 0.06 0.00 -1.23 0.00 0.00 66.70 64.54 1psb h VAL 56 Cb 0.00 0.59 -0.06 0.00 -2.13 0.00 0.00 31.29 29.69 1psb h VAL 56 CO -0.00 0.38 -0.18 -0.03 -1.23 0.00 0.00 177.57 176.51 1psb h MET 57 N 1.04 -0.18 -0.55 5.19 1.85 -0.38 -1.10 114.93 120.80 1psb h MET 57 Ca 0.21 0.01 0.09 0.00 -0.61 0.00 0.00 59.70 59.41 1psb h MET 57 Cb 0.40 0.04 -0.07 0.00 0.43 0.00 0.00 31.60 32.40 1psb h MET 57 CO 0.01 -0.12 0.13 1.49 -0.40 0.00 0.00 176.91 178.02 1psb h GLU 58 N -0.18 0.27 -0.42 0.39 4.57 -0.43 0.12 114.58 118.89 1psb h GLU 58 Ca 0.13 -0.02 0.12 0.00 -1.18 0.00 0.00 59.36 58.41 1psb h GLU 58 Cb 0.38 -0.06 -0.02 0.00 -0.16 0.00 0.00 28.75 28.89 1psb h GLU 58 CO -0.33 0.18 0.31 1.15 -1.18 0.00 0.00 179.01 179.14 1psb h THR 59 N 0.28 0.76 -0.14 0.32 2.02 0.18 0.16 112.91 116.49 1psb h THR 59 Ca 0.28 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.46 1psb h THR 59 Cb 0.38 0.79 0.00 0.00 -1.74 0.00 0.00 68.15 67.57 1psb h THR 59 CO -0.34 0.00 0.00 0.18 0.37 0.00 0.00 175.52 175.73 1psb n LEU 60 N -4.37 2.94 -3.36 2.58 4.77 0.17 -4.83 117.00 114.90 1psb n LEU 60 Ca 0.07 -1.18 -0.39 0.00 -0.03 0.00 0.00 56.01 54.48 1psb n LEU 60 Cb 0.50 -0.08 -0.03 0.00 -2.33 0.00 0.00 43.42 41.49 1psb n LEU 60 CO 0.36 0.56 3.28 -0.67 -1.33 0.00 0.00 177.39 179.58 1psb n ASP 61 N 1.23 7.97 0.28 -1.43 2.03 0.15 -4.61 116.55 122.17 1psb n ASP 61 Ca 0.14 -2.60 0.12 0.00 0.52 0.00 0.00 54.79 52.98 1psb n ASP 61 Cb 0.54 -1.55 0.80 0.00 -0.72 0.00 0.00 41.12 40.19 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 5.20 0.00 0.93 1.67 0.02 -1.88 0.15 113.55 119.64 1psb h SER 62 Ca 0.82 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.77 1psb h SER 62 Cb 0.32 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.86 1psb h SER 62 CO 1.79 0.02 0.00 0.47 -1.14 0.00 0.00 176.83 177.97 1psb n ASP 63 N -4.08 0.66 -2.57 3.07 9.92 -1.26 -4.90 116.55 117.39 1psb n ASP 63 Ca -0.03 0.63 -0.19 0.00 -0.53 0.00 0.00 54.79 54.67 1psb n ASP 63 Cb 0.10 -0.78 -0.00 0.00 -0.64 0.00 0.00 41.12 39.80 1psb n ASP 63 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1psb n GLY 64 N 0.40 -0.50 0.12 0.44 0.00 0.04 -4.86 105.19 100.83 1psb n GLY 64 Ca 0.03 0.03 0.02 0.00 0.00 0.00 0.00 46.02 46.10 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 -2.06 2.22 0.00 1.61 2.03 -1.26 -5.02 116.55 114.07 1psb n ASP 65 Ca -0.19 -2.19 0.00 0.00 0.52 0.00 0.00 54.79 52.93 1psb n ASP 65 Cb 0.65 -0.11 0.00 0.00 -0.72 0.00 0.00 41.12 40.94 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 -0.51 1.28 3.69 0.27 0.00 -1.26 -4.91 105.19 103.74 1psb n GLY 66 Ca 0.05 0.10 -0.44 0.00 0.00 0.00 0.00 46.02 45.72 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 2.30 -3.04 1.61 -0.58 -1.26 -4.73 120.64 114.94 1psb n GLU 67 Ca 0.00 0.83 -0.41 0.00 -0.42 0.00 0.00 57.16 57.16 1psb n GLU 67 Cb 0.00 -2.58 -0.06 0.00 -0.57 0.00 0.00 31.44 28.24 1psb n GLU 67 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1psb s ASP 69 N 1.49 4.71 0.19 0.00 1.47 -1.26 -0.50 116.67 122.77 1psb s ASP 69 Ca 0.29 1.63 -0.13 0.00 1.18 0.00 0.00 52.55 55.51 1psb s ASP 69 Cb -0.15 -2.40 0.21 0.00 -0.34 0.00 0.00 42.92 40.24 1psb s ASP 69 CO 0.09 -1.88 1.68 0.15 0.68 0.00 0.00 175.17 175.89 1psb h PHE 70 N -1.02 -0.04 -0.41 2.11 3.57 -1.34 0.49 116.94 120.30 1psb h PHE 70 Ca -0.45 0.04 0.07 0.00 3.53 0.00 0.00 57.97 61.16 1psb h PHE 70 Cb 1.23 0.10 -0.06 0.00 2.79 0.00 0.00 35.95 40.02 1psb h PHE 70 CO 0.56 -0.13 0.07 0.37 -2.23 0.00 0.00 178.31 176.95 1psb h GLN 71 N 0.11 0.19 -0.53 1.11 4.15 -1.93 0.11 115.11 118.32 1psb h GLN 71 Ca 0.26 -0.01 -0.04 0.00 0.77 0.00 0.00 58.65 59.63 1psb h GLN 71 Cb 0.40 -0.04 -0.02 0.00 0.21 0.00 0.00 27.48 28.03 1psb h GLN 71 CO -0.44 0.12 0.18 0.93 -1.93 0.00 0.00 178.83 177.69 1psb h GLU 72 N 0.19 0.81 -0.07 1.69 4.39 -1.52 0.24 114.58 120.32 1psb h GLU 72 Ca 0.20 -0.17 0.04 0.00 0.34 0.00 0.00 59.36 59.77 1psb h GLU 72 Cb 0.26 -0.12 -0.06 0.00 -0.10 0.00 0.00 28.75 28.73 1psb h GLU 72 CO -0.28 0.74 -0.35 0.35 -1.16 0.00 0.00 179.01 178.31 1psb h PHE 73 N 0.72 -0.96 0.00 4.33 3.57 -0.55 -0.67 116.94 123.38 1psb h PHE 73 Ca 0.17 0.04 -0.08 0.00 3.53 0.00 0.00 57.97 61.63 1psb h PHE 73 Cb 0.25 0.43 -0.01 0.00 2.79 0.00 0.00 35.95 39.42 1psb h PHE 73 CO 0.01 -0.43 -0.37 1.98 -2.23 0.00 0.00 178.31 177.27 1psb h MET 74 N -0.46 0.00 -0.60 1.11 4.05 -0.21 0.59 114.93 119.41 1psb h MET 74 Ca 0.07 0.00 -0.05 0.00 -0.28 0.00 0.00 59.70 59.45 1psb h MET 74 Cb 0.58 0.00 -0.03 0.00 -0.80 0.00 0.00 31.60 31.35 1psb h MET 74 CO -0.32 0.37 0.18 0.00 0.23 0.00 0.00 176.91 177.37 1psb h ALA 75 N 1.63 0.78 -0.01 0.39 0.00 -0.25 0.28 119.26 122.08 1psb h ALA 75 Ca -0.00 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.70 1psb h ALA 75 Cb 0.70 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 18.26 1psb h ALA 75 CO 0.05 0.45 0.01 0.35 0.00 0.00 0.00 179.25 180.10 1psb h PHE 76 N 0.85 0.02 -0.94 0.00 3.04 0.16 -1.78 116.94 118.28 1psb h PHE 76 Ca 0.19 -0.00 0.17 0.00 3.98 0.00 0.00 57.97 62.31 1psb h PHE 76 Cb 0.29 -0.01 -0.10 0.00 2.56 0.00 0.00 35.95 38.69 1psb h PHE 76 CO 0.02 0.14 0.54 0.28 -2.02 0.00 0.00 178.31 177.27 1psb h VAL 77 N -0.11 0.73 0.17 1.41 2.07 -0.77 -0.14 116.25 119.60 1psb h VAL 77 Ca 0.00 -0.25 0.00 0.00 0.82 0.00 0.00 66.70 67.28 1psb h VAL 77 Cb 0.13 -0.06 -0.01 0.00 -1.52 0.00 0.00 31.29 29.83 1psb h VAL 77 CO -0.00 0.13 -0.17 0.00 0.02 0.00 0.00 177.57 177.55 1psb h ALA 78 N 1.60 -0.34 -0.65 1.67 0.00 0.36 0.17 119.26 122.07 1psb h ALA 78 Ca 0.53 -0.05 -0.06 0.00 0.00 0.00 0.00 54.91 55.33 1psb h ALA 78 Cb 0.77 0.24 -0.03 0.00 0.00 0.00 0.00 17.79 18.77 1psb h ALA 78 CO -0.37 -0.71 0.18 0.00 0.00 0.00 0.00 179.25 178.35 1psb h MET 79 N -0.37 1.03 0.29 0.00 -0.00 -0.73 -0.19 114.93 114.96 1psb h MET 79 Ca 0.00 -0.24 0.00 0.00 -0.00 0.00 0.00 59.70 59.47 1psb h MET 79 Cb 0.35 -0.14 -0.02 0.00 -0.00 0.00 0.00 31.60 31.78 1psb h MET 79 CO -0.04 0.91 -0.29 0.82 -0.00 0.00 0.00 176.91 178.32 1psb h ILE 80 N 0.96 0.40 -0.27 -0.10 1.08 -0.79 0.75 117.51 119.54 1psb h ILE 80 Ca 0.21 0.00 0.03 0.00 -0.39 0.00 0.00 64.86 64.71 1psb h ILE 80 Cb 0.33 0.40 -0.03 0.00 -3.07 0.00 0.00 36.82 34.44 1psb h ILE 80 CO -0.00 0.00 0.09 0.71 -0.69 0.00 0.00 178.15 178.26 1psb h THR 81 N -0.61 0.92 -0.21 -0.27 1.35 -0.56 0.04 112.91 113.57 1psb h THR 81 Ca -0.01 -0.07 0.05 0.00 -0.55 0.00 0.00 66.41 65.83 1psb h THR 81 Cb 0.56 0.70 -0.05 0.00 -1.73 0.00 0.00 68.15 67.62 1psb h THR 81 CO -0.05 0.04 -0.12 0.74 -0.25 0.00 0.00 175.52 175.88 1psb h THR 82 N 0.21 0.64 -0.34 6.82 2.02 -0.83 0.20 112.91 121.63 1psb h THR 82 Ca 0.12 0.00 0.02 0.00 0.77 0.00 0.00 66.41 67.31 1psb h THR 82 Cb 0.09 0.64 -0.02 0.00 -1.74 0.00 0.00 68.15 67.12 1psb h THR 82 CO -0.13 0.00 0.19 0.00 0.37 0.00 0.00 175.52 175.96 1psb h ALA 83 N 1.08 0.42 -0.74 6.16 0.00 -0.39 -0.17 119.26 125.62 1psb h ALA 83 Ca 0.12 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.99 1psb h ALA 83 Cb 0.28 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.94 1psb h ALA 83 CO -0.28 -0.16 0.33 0.00 0.00 0.00 0.00 179.25 179.14 1psb h HIS 85 N 1.04 -1.31 -0.99 0.00 6.17 -0.11 0.50 115.15 120.44 1psb h HIS 85 Ca 0.25 0.02 0.06 0.00 0.71 0.00 0.00 60.37 61.41 1psb h HIS 85 Cb 0.15 0.53 -0.06 0.00 2.52 0.00 0.00 27.41 30.55 1psb h HIS 85 CO 0.01 -0.58 0.64 0.93 0.71 0.00 0.00 177.93 179.65 1psb h GLU 86 N -0.81 1.14 0.86 5.26 4.39 -0.76 0.13 114.58 124.79 1psb h GLU 86 Ca -0.04 -0.07 -0.04 0.00 0.34 0.00 0.00 59.36 59.55 1psb h GLU 86 Cb 0.74 -0.26 0.01 0.00 -0.10 0.00 0.00 28.75 29.14 1psb h GLU 86 CO -0.14 0.76 -0.44 0.35 -1.16 0.00 0.00 179.01 178.37 1psb h PHE 87 N 1.18 -1.15 -0.28 4.33 3.04 -0.34 -1.42 116.94 122.30 1psb h PHE 87 Ca 0.42 -0.02 -0.12 0.00 3.98 0.00 0.00 57.97 62.23 1psb h PHE 87 Cb 0.13 0.39 -0.01 0.00 2.56 0.00 0.00 35.95 39.01 1psb h PHE 87 CO -0.00 -0.69 -0.31 0.35 -2.02 0.00 0.00 178.31 175.64 1psb h PHE 88 N -1.19 0.67 -0.04 0.41 3.57 -0.68 -2.71 116.94 116.98 1psb h PHE 88 Ca -0.12 -0.17 0.04 0.00 3.53 0.00 0.00 57.97 61.25 1psb h PHE 88 Cb 0.92 -0.16 -0.05 0.00 2.79 0.00 0.00 35.95 39.45 1psb h PHE 88 CO -0.00 0.82 -0.34 1.49 -2.23 0.00 0.00 178.31 178.05 1psb h GLU 89 N 0.50 -0.45 -3.93 1.11 4.81 -0.74 -2.76 114.58 113.11 1psb h GLU 89 Ca 0.06 0.03 -0.72 0.00 -0.13 0.00 0.00 59.36 58.61 1psb h GLU 89 Cb 0.78 0.10 -0.05 0.00 0.63 0.00 0.00 28.75 30.21 1psb h GLU 89 CO 0.06 -0.30 3.01 0.72 -0.73 0.00 0.00 179.01 181.77 1psb n HIS 90 N -5.42 3.46 0.69 0.92 8.25 -0.54 -5.08 115.22 117.49 1psb n HIS 90 Ca -0.05 -2.96 0.05 0.00 -0.26 0.00 0.00 57.72 54.51 1psb n HIS 90 Cb 0.33 -2.49 0.33 0.00 1.12 0.00 0.00 29.99 29.28 1psb n HIS 90 CO 0.00 0.00 0.00 -1.91 0.64 0.00 0.00 176.34 175.07