#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 -0.32 -0.07 4.33 4.39 -2.05 0.17 114.58 121.03 1psb h GLU 2 Ca 0.00 0.02 -0.00 0.00 0.34 0.00 0.00 59.36 59.72 1psb h GLU 2 Cb 0.00 0.07 -0.00 0.00 -0.10 0.00 0.00 28.75 28.72 1psb h GLU 2 CO 0.00 -0.21 0.04 -0.07 -1.16 0.00 0.00 179.01 177.60 1psb h LEU 3 N -0.33 0.08 -1.17 1.33 3.38 -2.05 -0.45 115.31 116.10 1psb h LEU 3 Ca 0.06 -0.07 -0.05 0.00 0.09 0.00 0.00 57.88 57.92 1psb h LEU 3 Cb 0.42 -0.02 -0.02 0.00 0.09 0.00 0.00 40.66 41.13 1psb h LEU 3 CO -0.21 0.13 0.06 -0.33 0.09 0.00 0.00 178.44 178.18 1psb h GLU 4 N 0.03 0.64 0.35 1.13 5.08 -1.95 0.17 114.58 120.02 1psb h GLU 4 Ca 0.02 -0.13 -0.02 0.00 -1.00 0.00 0.00 59.36 58.24 1psb h GLU 4 Cb 0.07 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 29.22 1psb h GLU 4 CO -0.00 0.61 -0.17 -0.22 -1.00 0.00 0.00 179.01 178.23 1psb h LYS 5 N 0.61 -0.45 -0.59 2.33 1.63 -0.43 -0.14 116.57 119.52 1psb h LYS 5 Ca 0.13 0.03 0.10 0.00 -0.85 0.00 0.00 60.65 60.07 1psb h LYS 5 Cb 0.30 0.10 -0.08 0.00 -0.60 0.00 0.00 32.23 31.95 1psb h LYS 5 CO 0.00 -0.28 0.17 0.00 -3.45 0.00 0.00 179.45 175.90 1psb h ALA 6 N 0.15 0.73 0.45 5.00 0.00 -0.43 0.12 119.26 125.28 1psb h ALA 6 Ca -0.05 0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 1psb h ALA 6 Cb 0.38 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 1psb h ALA 6 CO 0.08 -0.26 -0.29 0.28 0.00 0.00 0.00 179.25 179.06 1psb h VAL 7 N 0.32 0.39 -0.39 0.00 2.07 -0.49 0.07 116.25 118.22 1psb h VAL 7 Ca 0.31 0.00 -0.07 0.00 0.82 0.00 0.00 66.70 67.75 1psb h VAL 7 Cb 0.42 0.39 -0.02 0.00 -1.52 0.00 0.00 31.29 30.57 1psb h VAL 7 CO -0.35 0.00 -0.06 -0.37 0.02 0.00 0.00 177.57 176.81 1psb h VAL 8 N -0.72 1.24 -0.24 2.57 -1.51 -0.68 -1.06 116.25 115.86 1psb h VAL 8 Ca -0.05 -1.02 0.05 0.00 -1.23 0.00 0.00 66.70 64.46 1psb h VAL 8 Cb 0.59 1.01 -0.05 0.00 -2.13 0.00 0.00 31.29 30.71 1psb h VAL 8 CO 0.04 0.35 -0.11 0.00 -1.23 0.00 0.00 177.57 176.62 1psb h ALA 9 N 1.32 0.09 -0.13 5.19 0.00 -0.54 0.21 119.26 125.40 1psb h ALA 9 Ca 0.12 0.09 0.04 0.00 0.00 0.00 0.00 54.91 55.16 1psb h ALA 9 Cb 0.48 0.26 -0.04 0.00 0.00 0.00 0.00 17.79 18.49 1psb h ALA 9 CO 0.03 -0.52 -0.12 -0.07 0.00 0.00 0.00 179.25 178.56 1psb h LEU 10 N -0.08 -0.38 0.10 0.00 4.07 -0.33 0.76 115.31 119.46 1psb h LEU 10 Ca 0.12 0.08 0.01 0.00 0.08 0.00 0.00 57.88 58.17 1psb h LEU 10 Cb 0.26 0.19 -0.02 0.00 1.08 0.00 0.00 40.66 42.17 1psb h LEU 10 CO -0.29 -0.16 -0.14 0.40 -1.08 0.00 0.00 178.44 177.17 1psb h ILE 11 N -0.14 0.68 0.12 1.22 2.04 -0.72 -0.03 117.51 120.67 1psb h ILE 11 Ca 0.09 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.94 1psb h ILE 11 Cb 0.27 0.68 0.00 0.00 -0.74 0.00 0.00 36.82 37.03 1psb h ILE 11 CO -0.22 0.00 -0.06 0.44 0.00 0.00 0.00 178.15 178.32 1psb h ASP 12 N -0.29 -0.14 0.43 1.72 3.32 -0.39 0.15 116.42 121.22 1psb h ASP 12 Ca 0.02 -0.01 -0.01 0.00 0.02 0.00 0.00 57.03 57.05 1psb h ASP 12 Cb 0.30 0.04 -0.01 0.00 0.22 0.00 0.00 39.33 39.87 1psb h ASP 12 CO -0.07 -0.08 -0.32 0.58 -1.72 0.00 0.00 179.24 177.63 1psb h VAL 13 N -0.18 0.34 0.01 -1.35 2.07 -0.79 -1.83 116.25 114.52 1psb h VAL 13 Ca -0.02 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.53 1psb h VAL 13 Cb 0.14 0.34 -0.03 0.00 -1.52 0.00 0.00 31.29 30.21 1psb h VAL 13 CO 0.03 0.00 -0.18 0.15 0.02 0.00 0.00 177.57 177.59 1psb h PHE 14 N -0.74 -0.46 -0.64 1.57 3.04 -0.84 -2.60 116.94 116.27 1psb h PHE 14 Ca -0.04 0.01 0.04 0.00 3.98 0.00 0.00 57.97 61.96 1psb h PHE 14 Cb 0.63 0.20 -0.04 0.00 2.56 0.00 0.00 35.95 39.30 1psb h PHE 14 CO -0.14 -0.26 0.38 1.25 -2.02 0.00 0.00 178.31 177.52 1psb h HIS 15 N -0.29 0.71 -0.18 0.41 2.76 -0.63 0.16 115.15 118.08 1psb h HIS 15 Ca 0.05 0.02 0.04 0.00 -2.20 0.00 0.00 60.37 58.29 1psb h HIS 15 Cb 0.36 -0.23 -0.05 0.00 1.55 0.00 0.00 27.41 29.05 1psb h HIS 15 CO -0.22 0.39 -0.11 1.96 -1.30 0.00 0.00 177.93 178.64 1psb h GLN 16 N 0.74 -0.11 0.20 5.26 4.20 -1.10 0.11 115.11 124.40 1psb h GLN 16 Ca 0.27 0.01 -0.01 0.00 0.06 0.00 0.00 58.65 58.97 1psb h GLN 16 Cb 0.07 0.02 0.00 0.00 0.30 0.00 0.00 27.48 27.88 1psb h GLN 16 CO -0.13 -0.07 -0.09 1.88 -0.67 0.00 0.00 178.83 179.75 1psb h TYR 17 N -0.11 -0.24 -0.78 2.96 -1.99 -0.94 -2.97 116.97 112.90 1psb h TYR 17 Ca 0.10 -0.01 0.14 0.00 2.00 0.00 0.00 58.73 60.97 1psb h TYR 17 Cb 0.27 0.08 -0.05 0.00 2.00 0.00 0.00 36.73 39.02 1psb h TYR 17 CO -0.26 0.15 0.51 0.66 -0.00 0.00 0.00 178.16 179.22 1psb h SER 18 N -0.73 0.47 0.16 3.88 4.64 -0.74 -0.10 113.55 121.12 1psb h SER 18 Ca -0.03 0.02 -0.03 0.00 -0.47 0.00 0.00 61.79 61.29 1psb h SER 18 Cb 0.50 -0.07 -0.00 0.00 -0.31 0.00 0.00 62.40 62.52 1psb h SER 18 CO 0.04 0.25 -0.15 1.23 -0.87 0.00 0.00 176.83 177.33 1psb h GLY 19 N 0.50 0.00 0.36 -0.77 0.00 -0.62 -3.04 103.07 99.50 1psb h GLY 19 Ca 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.71 1psb h GLY 19 CO -0.14 0.00 -0.05 3.21 0.00 0.00 0.00 176.54 179.56 1psb h ARG 20 N 0.00 -0.14 -3.13 4.80 3.08 -0.86 -3.45 114.38 114.68 1psb h ARG 20 Ca -0.00 0.01 -0.27 0.00 0.07 0.00 0.00 59.98 59.79 1psb h ARG 20 Cb 0.27 0.03 -0.34 0.00 0.08 0.00 0.00 29.97 30.02 1psb h ARG 20 CO 0.02 0.36 -0.61 -1.21 -1.07 0.00 0.00 179.97 177.46 1psb s GLU 21 N -3.51 0.07 0.00 0.04 2.02 -1.20 -5.02 118.70 111.10 1psb s GLU 21 Ca -0.14 0.50 0.00 0.00 0.02 0.00 0.00 54.97 55.35 1psb s GLU 21 Cb 0.00 -0.22 0.00 0.00 0.10 0.00 0.00 34.13 34.02 1psb s GLU 21 CO 0.55 -0.25 0.00 0.41 0.02 0.00 0.00 175.26 175.99 1psb n GLY 22 N 4.86 1.16 3.61 -1.39 0.00 -1.24 -1.30 105.19 110.90 1psb n GLY 22 Ca -0.14 -0.62 -0.09 0.00 0.00 0.00 0.00 46.02 45.18 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 -0.40 0.50 1.61 2.15 -0.40 -4.94 116.67 111.19 1psb s ASP 23 Ca 0.00 -0.25 0.36 0.00 0.43 0.00 0.00 52.55 53.09 1psb s ASP 23 Cb 0.00 0.61 1.50 0.00 -0.30 0.00 0.00 42.92 44.73 1psb s ASP 23 CO 0.00 -1.06 1.71 0.11 -0.17 0.00 0.00 175.17 175.77 1psb h LYS 24 N 2.00 0.08 -0.20 4.34 1.57 -1.91 0.44 116.57 122.90 1psb h LYS 24 Ca -0.27 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.51 1psb h LYS 24 Cb 1.27 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.57 1psb h LYS 24 CO 0.31 0.05 0.00 1.58 -0.57 0.00 0.00 179.45 180.82 1psb n HIS 25 N -4.30 0.25 -3.75 -1.35 -0.00 -1.26 -4.71 115.22 100.10 1psb n HIS 25 Ca 0.32 -0.20 -0.14 0.00 0.46 0.00 0.00 57.72 58.16 1psb n HIS 25 Cb 1.39 -0.01 -0.15 0.00 -0.12 0.00 0.00 29.99 31.11 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 -1.13 0.06 -0.24 1.57 1.02 0.15 -0.51 119.74 120.66 1psb s LYS 26 Ca 0.23 0.34 -0.21 0.00 0.02 0.00 0.00 55.97 56.35 1psb s LYS 26 Cb 0.14 -0.20 -0.02 0.00 -0.52 0.00 0.00 37.83 37.23 1psb s LYS 26 CO 0.19 -0.17 0.65 -0.51 -0.92 0.00 0.00 175.35 174.59 1psb s LEU 27 N 1.20 4.09 0.73 3.17 1.43 -0.41 -1.28 118.68 127.61 1psb s LEU 27 Ca -0.09 0.77 -0.11 0.00 -1.03 0.00 0.00 54.13 53.68 1psb s LEU 27 Cb -0.12 -2.90 0.03 0.00 0.03 0.00 0.00 46.19 43.24 1psb s LEU 27 CO -0.05 -0.36 1.07 -0.75 0.23 0.00 0.00 176.35 176.49 1psb s LYS 28 N 2.38 2.62 0.32 1.70 2.47 -0.42 -1.29 119.74 127.52 1psb s LYS 28 Ca 0.28 1.00 0.05 0.00 -1.56 0.00 0.00 55.97 55.74 1psb s LYS 28 Cb -0.16 -1.95 0.68 0.00 -1.46 0.00 0.00 37.83 34.94 1psb s LYS 28 CO 0.09 -1.34 1.86 1.57 0.16 0.00 0.00 175.35 177.69 1psb h LYS 29 N -0.90 0.83 -0.29 4.03 2.10 -1.88 0.14 116.57 120.60 1psb h LYS 29 Ca -0.44 -0.05 0.06 0.00 -2.00 0.00 0.00 60.65 58.22 1psb h LYS 29 Cb 1.22 -0.19 -0.07 0.00 -0.90 0.00 0.00 32.23 32.30 1psb h LYS 29 CO 0.55 0.55 -0.14 0.66 -2.00 0.00 0.00 179.45 179.07 1psb h SER 30 N 0.85 -0.48 -0.07 7.07 4.64 -1.93 0.11 113.55 123.75 1psb h SER 30 Ca 0.46 0.11 -0.02 0.00 -0.47 0.00 0.00 61.79 61.87 1psb h SER 30 Cb 0.55 0.26 -0.00 0.00 -0.31 0.00 0.00 62.40 62.90 1psb h SER 30 CO -0.22 -0.18 -0.04 -0.33 -0.87 0.00 0.00 176.83 175.19 1psb h GLU 31 N -0.10 0.15 -0.37 4.77 4.39 -1.13 -1.74 114.58 120.54 1psb h GLU 31 Ca 0.15 -0.07 0.06 0.00 0.34 0.00 0.00 59.36 59.84 1psb h GLU 31 Cb 0.33 -0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 28.93 1psb h GLU 31 CO -0.35 0.54 0.08 1.25 -1.16 0.00 0.00 179.01 179.36 1psb h LEU 32 N -0.25 0.02 0.54 1.33 7.12 -0.80 0.12 115.31 123.39 1psb h LEU 32 Ca 0.01 0.06 -0.02 0.00 0.13 0.00 0.00 57.88 58.07 1psb h LEU 32 Cb 0.50 0.08 -0.02 0.00 -0.53 0.00 0.00 40.66 40.70 1psb h LEU 32 CO 0.01 0.04 -0.47 0.50 -0.13 0.00 0.00 178.44 178.40 1psb h LYS 33 N 0.20 -0.96 -0.58 1.25 3.64 -0.68 0.26 116.57 119.71 1psb h LYS 33 Ca 0.18 0.07 -0.10 0.00 -1.27 0.00 0.00 60.65 59.53 1psb h LYS 33 Cb 0.21 0.22 -0.02 0.00 -0.41 0.00 0.00 32.23 32.22 1psb h LYS 33 CO -0.23 -0.64 -0.01 1.05 -2.27 0.00 0.00 179.45 177.35 1psb h GLU 34 N -0.99 1.03 -0.21 1.90 4.11 -1.13 -0.28 114.58 119.00 1psb h GLU 34 Ca -0.06 -0.33 0.06 0.00 0.07 0.00 0.00 59.36 59.09 1psb h GLU 34 Cb 0.85 -0.09 -0.07 0.00 0.50 0.00 0.00 28.75 29.94 1psb h GLU 34 CO -0.03 1.02 -0.30 1.25 0.07 0.00 0.00 179.01 181.03 1psb h LEU 35 N 0.92 -0.95 0.39 3.06 7.12 -0.67 0.15 115.31 125.32 1psb h LEU 35 Ca 0.16 0.15 -0.02 0.00 0.13 0.00 0.00 57.88 58.30 1psb h LEU 35 Cb 0.57 0.42 0.00 0.00 -0.53 0.00 0.00 40.66 41.13 1psb h LEU 35 CO 0.03 -0.33 -0.19 0.40 -0.13 0.00 0.00 178.44 178.22 1psb h ILE 36 N -0.33 0.62 -0.62 4.05 2.04 -0.47 0.22 117.51 123.02 1psb h ILE 36 Ca 0.12 -0.21 0.13 0.00 1.00 0.00 0.00 64.86 65.90 1psb h ILE 36 Cb 0.52 0.73 -0.11 0.00 -0.74 0.00 0.00 36.82 37.22 1psb h ILE 36 CO -0.39 0.04 -0.08 0.78 0.00 0.00 0.00 178.15 178.50 1psb h ASN 37 N -0.65 -0.43 0.05 1.72 2.35 -0.89 0.15 115.58 117.87 1psb h ASN 37 Ca -0.05 0.17 -0.00 0.00 -0.55 0.00 0.00 56.30 55.86 1psb h ASN 37 Cb 0.47 0.33 0.00 0.00 0.05 0.00 0.00 38.32 39.17 1psb h ASN 37 CO 0.09 -0.17 -0.02 -1.13 -1.65 0.00 0.00 177.43 174.55 1psb h ASN 38 N 0.05 -0.05 -0.01 5.81 -1.24 -0.54 -3.35 115.58 116.25 1psb h ASN 38 Ca 0.31 -0.53 0.00 0.00 0.71 0.00 0.00 56.30 56.79 1psb h ASN 38 Cb 0.49 0.01 0.00 0.00 0.73 0.00 0.00 38.32 39.56 1psb h ASN 38 CO -0.59 0.67 -0.43 -0.62 -1.29 0.00 0.00 177.43 175.18 1psb n GLU 39 N -4.75 1.71 -0.89 6.67 1.02 0.76 -3.97 120.64 121.19 1psb n GLU 39 Ca -0.07 -0.63 -0.07 0.00 -0.02 0.00 0.00 57.16 56.38 1psb n GLU 39 Cb 0.28 -1.27 0.23 0.00 -0.02 0.00 0.00 31.44 30.66 1psb n GLU 39 CO 0.00 0.00 0.00 -0.11 1.18 0.00 0.00 177.13 178.20 1psb n LEU 40 N -0.41 5.16 -0.13 -4.62 7.94 0.52 -4.78 117.00 120.68 1psb n LEU 40 Ca 0.06 -3.47 -0.10 0.00 -1.11 0.00 0.00 56.01 51.39 1psb n LEU 40 Cb 0.32 -0.69 -0.02 0.00 0.53 0.00 0.00 43.42 43.56 1psb n LEU 40 CO 0.23 1.00 0.83 0.77 -1.11 0.00 0.00 177.39 179.11 1psb h SER 41 N 1.57 0.60 -0.44 1.96 4.64 -1.69 0.15 113.55 120.35 1psb h SER 41 Ca 0.29 -0.26 -0.04 0.00 -0.47 0.00 0.00 61.79 61.31 1psb h SER 41 Cb 2.06 -0.16 -0.02 0.00 -0.31 0.00 0.00 62.40 63.97 1psb h SER 41 CO 0.61 0.71 0.12 -0.74 -0.87 0.00 0.00 176.83 176.66 1psb h HIS 42 N 0.47 0.72 0.19 4.77 -0.00 -1.90 -3.36 115.15 116.05 1psb h HIS 42 Ca 0.11 -0.08 -0.01 0.00 -0.00 0.00 0.00 60.37 60.40 1psb h HIS 42 Cb 0.37 -0.21 0.00 0.00 -0.00 0.00 0.00 27.41 27.57 1psb h HIS 42 CO 0.03 0.66 -0.09 0.74 -0.00 0.00 0.00 177.93 179.27 1psb h PHE 43 N 0.57 -0.24 -3.12 5.26 -1.00 -1.89 -3.46 116.94 113.07 1psb h PHE 43 Ca 0.14 -0.01 -0.66 0.00 2.81 0.00 0.00 57.97 60.25 1psb h PHE 43 Cb 0.29 0.08 -0.11 0.00 3.61 0.00 0.00 35.95 39.82 1psb h PHE 43 CO 0.02 -0.15 -0.58 -0.51 -1.61 0.00 0.00 178.31 175.48 1psb s LEU 44 N -8.02 3.86 0.85 1.54 1.02 0.50 -5.12 118.68 113.32 1psb s LEU 44 Ca -0.04 0.17 -0.12 0.00 0.02 0.00 0.00 54.13 54.16 1psb s LEU 44 Cb 0.00 -2.15 0.10 0.00 0.02 0.00 0.00 46.19 44.17 1psb s LEU 44 CO 0.11 0.31 1.10 -1.61 0.02 0.00 0.00 176.35 176.28 1psb s GLU 45 N -1.50 1.62 0.82 1.70 2.02 -1.26 -4.12 118.70 117.97 1psb s GLU 45 Ca 0.20 0.63 -0.14 0.00 0.02 0.00 0.00 54.97 55.68 1psb s GLU 45 Cb -0.12 -1.87 0.04 0.00 0.10 0.00 0.00 34.13 32.28 1psb s GLU 45 CO 0.11 -1.94 0.82 -0.85 0.02 0.00 0.00 175.26 173.41 1psb n GLU 46 N -3.65 0.11 -3.72 1.61 0.28 -1.26 -4.91 120.64 109.10 1psb n GLU 46 Ca 0.07 0.10 -0.30 0.00 -0.16 0.00 0.00 57.16 56.87 1psb n GLU 46 Cb 0.56 -2.12 -0.14 0.00 1.43 0.00 0.00 31.44 31.17 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 -2.12 1.03 0.14 3.84 1.01 -1.26 -4.96 121.20 118.88 1psb s ILE 47 Ca 0.67 -1.80 0.05 0.00 0.00 0.00 0.00 60.65 59.58 1psb s ILE 47 Cb -0.29 -1.76 -0.18 0.00 0.01 0.00 0.00 42.46 40.24 1psb s ILE 47 CO 0.57 -0.76 1.33 0.07 0.00 0.00 0.00 174.94 176.14 1psb h LYS 48 N 7.59 0.07 -5.76 2.79 2.10 -1.98 -3.44 116.57 117.94 1psb h LYS 48 Ca -0.08 -0.09 -0.39 0.00 -2.00 0.00 0.00 60.65 58.09 1psb h LYS 48 Cb 0.99 0.03 -0.06 0.00 -0.90 0.00 0.00 32.23 32.29 1psb h LYS 48 CO 0.46 0.96 1.04 -1.21 -2.00 0.00 0.00 179.45 178.71 1psb s GLU 49 N -2.92 2.84 0.53 0.07 2.02 -1.26 -4.78 118.70 115.21 1psb s GLU 49 Ca -0.01 -0.73 0.38 0.00 0.02 0.00 0.00 54.97 54.63 1psb s GLU 49 Cb 0.10 -5.19 1.56 0.00 0.10 0.00 0.00 34.13 30.70 1psb s GLU 49 CO 0.82 -3.19 1.76 1.96 0.02 0.00 0.00 175.26 176.63 1psb h GLN 50 N 10.46 0.02 -0.18 1.61 4.20 -2.00 0.21 115.11 129.44 1psb h GLN 50 Ca 0.16 -0.00 -0.04 0.00 0.06 0.00 0.00 58.65 58.83 1psb h GLN 50 Cb 0.98 -0.01 -0.01 0.00 0.30 0.00 0.00 27.48 28.75 1psb h GLN 50 CO 1.27 0.02 -0.06 0.93 -0.67 0.00 0.00 178.83 180.32 1psb h GLU 51 N 0.02 0.35 0.03 1.46 3.07 -1.99 -2.79 114.58 114.74 1psb h GLU 51 Ca 0.64 -0.14 -0.21 0.00 -0.50 0.00 0.00 59.36 59.14 1psb h GLU 51 Cb 2.48 -0.02 0.02 0.00 -0.84 0.00 0.00 28.75 30.40 1psb h GLU 51 CO -0.04 0.64 -0.85 0.28 -1.40 0.00 0.00 179.01 177.64 1psb h VAL 52 N 0.05 1.37 -0.61 3.13 2.07 -1.03 -0.19 116.25 121.05 1psb h VAL 52 Ca 0.04 -2.23 0.10 0.00 0.82 0.00 0.00 66.70 65.43 1psb h VAL 52 Cb 0.52 2.60 -0.07 0.00 -1.52 0.00 0.00 31.29 32.81 1psb h VAL 52 CO 0.02 0.66 0.22 -0.37 0.02 0.00 0.00 177.57 178.13 1psb h VAL 53 N 0.08 0.76 -0.22 2.57 -1.51 -1.34 0.13 116.25 116.73 1psb h VAL 53 Ca -0.12 -0.14 0.03 0.00 -1.23 0.00 0.00 66.70 65.25 1psb h VAL 53 Cb 1.55 0.33 -0.03 0.00 -2.13 0.00 0.00 31.29 31.01 1psb h VAL 53 CO 0.17 0.07 0.04 -0.78 -1.23 0.00 0.00 177.57 175.84 1psb h ASP 54 N 0.40 0.00 0.10 4.19 3.58 -1.37 -2.42 116.42 120.90 1psb h ASP 54 Ca 0.31 0.04 -0.00 0.00 0.42 0.00 0.00 57.03 57.79 1psb h ASP 54 Cb 0.39 0.05 0.00 0.00 1.72 0.00 0.00 39.33 41.49 1psb h ASP 54 CO -0.31 0.03 -0.05 0.50 -2.88 0.00 0.00 179.24 176.53 1psb h LYS 55 N 0.13 -0.13 0.00 0.28 1.63 0.39 0.16 116.57 119.03 1psb h LYS 55 Ca 0.10 0.01 -0.07 0.00 -0.85 0.00 0.00 60.65 59.84 1psb h LYS 55 Cb 0.10 0.03 -0.01 0.00 -0.60 0.00 0.00 32.23 31.75 1psb h LYS 55 CO -0.14 -0.05 -0.33 -0.39 -3.45 0.00 0.00 179.45 175.09 1psb h VAL 56 N -0.16 1.23 0.14 2.00 -1.51 -0.73 -1.09 116.25 116.13 1psb h VAL 56 Ca -0.01 -1.12 -0.23 0.00 -1.23 0.00 0.00 66.70 64.11 1psb h VAL 56 Cb 0.13 1.60 0.01 0.00 -2.13 0.00 0.00 31.29 30.91 1psb h VAL 56 CO 0.02 0.32 -1.07 0.00 -1.23 0.00 0.00 177.57 175.61 1psb h MET 57 N 0.00 0.30 -0.57 5.19 -0.00 -1.37 -3.38 114.93 115.10 1psb h MET 57 Ca -0.00 -0.51 0.10 0.00 -0.00 0.00 0.00 59.70 59.29 1psb h MET 57 Cb 0.58 0.19 -0.08 0.00 -0.00 0.00 0.00 31.60 32.29 1psb h MET 57 CO 0.04 1.24 0.14 1.49 -0.00 0.00 0.00 176.91 179.83 1psb h GLU 58 N -0.32 0.28 -0.05 -0.10 4.81 -0.24 0.16 114.58 119.12 1psb h GLU 58 Ca -0.21 -0.02 0.02 0.00 -0.13 0.00 0.00 59.36 59.02 1psb h GLU 58 Cb 1.72 -0.06 -0.00 0.00 0.63 0.00 0.00 28.75 31.03 1psb h GLU 58 CO 0.13 0.18 0.14 0.00 -0.73 0.00 0.00 179.01 178.73 1psb h THR 59 N 0.29 0.19 0.05 0.32 1.03 -1.38 -2.46 112.91 110.95 1psb h THR 59 Ca 0.29 0.00 -0.38 0.00 -0.01 0.00 0.00 66.41 66.31 1psb h THR 59 Cb 0.40 0.88 -0.05 0.00 -1.07 0.00 0.00 68.15 68.31 1psb h THR 59 CO -0.35 0.00 -2.25 0.18 -0.01 0.00 0.00 175.52 173.09 1psb n LEU 60 N -3.32 2.74 -4.53 0.00 4.77 0.34 -4.94 117.00 112.06 1psb n LEU 60 Ca -0.01 0.05 -0.21 0.00 -0.03 0.00 0.00 56.01 55.81 1psb n LEU 60 Cb 0.22 -0.99 -0.13 0.00 -2.33 0.00 0.00 43.42 40.18 1psb n LEU 60 CO 0.21 0.86 1.71 -0.67 -1.33 0.00 0.00 177.39 178.17 1psb n ASP 61 N -3.46 0.47 -0.26 -1.43 2.03 0.15 -4.80 116.55 109.25 1psb n ASP 61 Ca -0.40 -0.90 0.15 0.00 0.52 0.00 0.00 54.79 54.15 1psb n ASP 61 Cb 0.99 -1.16 0.43 0.00 -0.72 0.00 0.00 41.12 40.67 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 12.64 0.55 0.91 1.67 0.02 -1.90 0.26 113.55 127.69 1psb h SER 62 Ca -0.01 0.05 0.00 0.00 -0.84 0.00 0.00 61.79 60.98 1psb h SER 62 Cb 1.10 -0.06 0.00 0.00 0.14 0.00 0.00 62.40 63.58 1psb h SER 62 CO 1.29 0.25 0.00 0.47 -1.14 0.00 0.00 176.83 177.70 1psb n ASP 63 N -4.56 0.43 -3.76 3.07 9.92 -1.26 -4.92 116.55 115.47 1psb n ASP 63 Ca 0.18 0.57 -0.28 0.00 -0.53 0.00 0.00 54.79 54.73 1psb n ASP 63 Cb 0.57 -0.68 0.03 0.00 -0.64 0.00 0.00 41.12 40.40 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 0.59 -0.51 0.31 0.44 0.00 0.08 -4.86 105.19 101.24 1psb n GLY 64 Ca 0.04 0.19 0.09 0.00 0.00 0.00 0.00 46.02 46.34 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 -2.78 2.58 0.00 1.61 2.03 -1.26 -5.00 116.55 113.72 1psb n ASP 65 Ca 0.03 -3.18 0.00 0.00 0.52 0.00 0.00 54.79 52.15 1psb n ASP 65 Cb 0.54 -0.47 0.00 0.00 -0.72 0.00 0.00 41.12 40.47 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 -1.23 1.12 3.68 0.27 0.00 -1.26 -4.92 105.19 102.85 1psb n GLY 66 Ca 0.18 -0.02 -0.47 0.00 0.00 0.00 0.00 46.02 45.71 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 2.30 -2.84 1.61 0.28 -1.26 -4.38 120.64 116.35 1psb n GLU 67 Ca 0.00 0.84 -0.41 0.00 -0.16 0.00 0.00 57.16 57.44 1psb n GLU 67 Cb 0.00 -2.70 -0.05 0.00 1.43 0.00 0.00 31.44 30.13 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 -0.04 5.42 0.25 0.00 1.01 -1.26 -1.29 116.67 120.76 1psb s ASP 69 Ca 0.43 1.96 -0.05 0.00 0.71 0.00 0.00 52.55 55.61 1psb s ASP 69 Cb -0.22 -2.55 0.47 0.00 1.01 0.00 0.00 42.92 41.63 1psb s ASP 69 CO 0.27 -1.42 1.69 0.15 0.21 0.00 0.00 175.17 176.07 1psb h PHE 70 N 0.32 0.33 -0.65 4.23 3.57 -1.20 0.22 116.94 123.76 1psb h PHE 70 Ca -0.47 0.04 0.12 0.00 3.53 0.00 0.00 57.97 61.19 1psb h PHE 70 Cb 1.24 -0.03 -0.09 0.00 2.79 0.00 0.00 35.95 39.86 1psb h PHE 70 CO 0.55 -0.06 0.19 0.37 -2.23 0.00 0.00 178.31 177.14 1psb h GLN 71 N 0.30 0.32 -0.17 1.11 5.75 -1.92 0.14 115.11 120.65 1psb h GLN 71 Ca 0.42 -0.02 -0.21 0.00 -0.15 0.00 0.00 58.65 58.69 1psb h GLN 71 Cb 0.71 -0.07 0.01 0.00 1.07 0.00 0.00 27.48 29.19 1psb h GLN 71 CO -0.49 0.21 -0.71 0.93 -2.65 0.00 0.00 178.83 176.12 1psb h GLU 72 N 0.33 0.74 -0.28 1.69 4.39 -1.03 0.11 114.58 120.54 1psb h GLU 72 Ca 0.35 -0.57 0.06 0.00 0.34 0.00 0.00 59.36 59.54 1psb h GLU 72 Cb 0.51 0.11 -0.06 0.00 -0.10 0.00 0.00 28.75 29.21 1psb h GLU 72 CO -0.40 1.18 -0.11 0.35 -1.16 0.00 0.00 179.01 178.88 1psb h PHE 73 N 0.53 -0.25 -0.82 4.33 3.57 -0.47 0.69 116.94 124.52 1psb h PHE 73 Ca -0.03 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.50 1psb h PHE 73 Cb 1.32 0.16 -0.04 0.00 2.79 0.00 0.00 35.95 40.18 1psb h PHE 73 CO 0.07 -0.17 0.53 0.52 -2.23 0.00 0.00 178.31 177.03 1psb h MET 74 N -0.06 1.09 -0.40 1.11 2.86 -0.39 0.11 114.93 119.25 1psb h MET 74 Ca 0.14 -0.08 0.01 0.00 -2.06 0.00 0.00 59.70 57.72 1psb h MET 74 Cb 0.27 -0.24 -0.02 0.00 0.06 0.00 0.00 31.60 31.67 1psb h MET 74 CO -0.32 0.73 0.25 0.00 1.06 0.00 0.00 176.91 178.63 1psb h ALA 75 N 1.47 0.51 0.30 6.32 0.00 -0.01 0.27 119.26 128.12 1psb h ALA 75 Ca 0.30 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.18 1psb h ALA 75 Cb -0.10 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.56 1psb h ALA 75 CO -0.06 -0.07 -0.15 0.35 0.00 0.00 0.00 179.25 179.31 1psb h PHE 76 N 0.51 -0.40 -0.72 0.00 3.57 -0.08 -2.27 116.94 117.56 1psb h PHE 76 Ca 0.15 -0.01 0.14 0.00 3.53 0.00 0.00 57.97 61.78 1psb h PHE 76 Cb -0.02 0.13 -0.09 0.00 2.79 0.00 0.00 35.95 38.76 1psb h PHE 76 CO -0.06 -0.25 0.25 0.28 -2.23 0.00 0.00 178.31 176.30 1psb h VAL 77 N -0.42 0.63 0.18 1.41 2.07 -0.64 -1.65 116.25 117.83 1psb h VAL 77 Ca -0.04 -0.13 0.00 0.00 0.82 0.00 0.00 66.70 67.36 1psb h VAL 77 Cb 0.33 0.22 -0.02 0.00 -1.52 0.00 0.00 31.29 30.30 1psb h VAL 77 CO 0.06 0.07 -0.18 0.00 0.02 0.00 0.00 177.57 177.54 1psb h ALA 78 N 1.54 -0.35 -0.34 1.67 0.00 0.09 0.36 119.26 122.23 1psb h ALA 78 Ca 0.39 -0.05 -0.03 0.00 0.00 0.00 0.00 54.91 55.22 1psb h ALA 78 Cb 0.60 0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.63 1psb h ALA 78 CO -0.42 -0.72 0.08 0.00 0.00 0.00 0.00 179.25 178.19 1psb h MET 79 N -0.38 0.55 -0.50 0.00 -0.00 -1.03 0.19 114.93 113.76 1psb h MET 79 Ca 0.00 -0.14 0.05 0.00 -0.00 0.00 0.00 59.70 59.61 1psb h MET 79 Cb 0.36 -0.07 -0.05 0.00 -0.00 0.00 0.00 31.60 31.85 1psb h MET 79 CO -0.04 0.61 0.24 0.82 -0.00 0.00 0.00 176.91 178.53 1psb h ILE 80 N 0.40 0.93 -0.36 -0.10 1.08 -1.15 -0.03 117.51 118.27 1psb h ILE 80 Ca 0.11 -0.16 -0.07 0.00 -0.39 0.00 0.00 64.86 64.35 1psb h ILE 80 Cb 0.31 0.43 -0.02 0.00 -3.07 0.00 0.00 36.82 34.47 1psb h ILE 80 CO 0.00 0.08 -0.06 0.74 -0.69 0.00 0.00 178.15 178.23 1psb h THR 81 N 0.46 1.23 -0.20 -0.27 2.02 0.05 0.79 112.91 116.99 1psb h THR 81 Ca 0.22 -0.97 -0.03 0.00 0.77 0.00 0.00 66.41 66.40 1psb h THR 81 Cb 0.16 1.02 -0.01 0.00 -1.74 0.00 0.00 68.15 67.58 1psb h THR 81 CO -0.17 0.33 -0.00 0.74 0.37 0.00 0.00 175.52 176.78 1psb h THR 82 N 0.56 1.26 -0.53 3.16 2.02 0.17 0.36 112.91 119.90 1psb h THR 82 Ca 0.11 -0.88 0.06 0.00 0.77 0.00 0.00 66.41 66.47 1psb h THR 82 Cb 0.45 1.44 -0.05 0.00 -1.74 0.00 0.00 68.15 68.25 1psb h THR 82 CO 0.02 0.27 0.24 0.00 0.37 0.00 0.00 175.52 176.42 1psb h ALA 83 N 0.78 0.67 -0.92 6.16 0.00 -0.66 -0.94 119.26 124.36 1psb h ALA 83 Ca 0.06 0.04 0.02 0.00 0.00 0.00 0.00 54.91 55.03 1psb h ALA 83 Cb 0.40 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.12 1psb h ALA 83 CO 0.01 -0.14 0.60 0.00 0.00 0.00 0.00 179.25 179.73 1psb h HIS 85 N 1.20 -0.94 -0.41 0.00 6.17 0.81 0.28 115.15 122.26 1psb h HIS 85 Ca 0.35 0.01 0.08 0.00 0.71 0.00 0.00 60.37 61.52 1psb h HIS 85 Cb -0.07 0.38 -0.07 0.00 2.52 0.00 0.00 27.41 30.17 1psb h HIS 85 CO -0.01 -0.48 -0.01 0.93 0.71 0.00 0.00 177.93 179.07 1psb h GLU 86 N -0.67 0.09 -0.07 5.26 3.07 -0.92 0.16 114.58 121.49 1psb h GLU 86 Ca -0.01 -0.01 0.02 0.00 -0.50 0.00 0.00 59.36 58.87 1psb h GLU 86 Cb 0.64 -0.02 -0.03 0.00 -0.84 0.00 0.00 28.75 28.50 1psb h GLU 86 CO -0.11 0.06 -0.07 0.35 -1.40 0.00 0.00 179.01 177.84 1psb h PHE 87 N 0.09 -0.18 -0.42 4.33 3.57 -0.98 -0.10 116.94 123.26 1psb h PHE 87 Ca 0.20 0.01 -0.10 0.00 3.53 0.00 0.00 57.97 61.61 1psb h PHE 87 Cb 0.29 0.09 -0.02 0.00 2.79 0.00 0.00 35.95 39.10 1psb h PHE 87 CO -0.28 -0.11 -0.14 0.35 -2.23 0.00 0.00 178.31 175.89 1psb h PHE 88 N -0.09 0.85 0.22 0.41 3.04 0.18 -2.61 116.94 118.94 1psb h PHE 88 Ca 0.06 -0.17 -0.01 0.00 3.98 0.00 0.00 57.97 61.83 1psb h PHE 88 Cb 0.17 -0.21 0.00 0.00 2.56 0.00 0.00 35.95 38.47 1psb h PHE 88 CO -0.18 0.86 -0.10 1.49 -2.02 0.00 0.00 178.31 178.36 1psb h GLU 89 N 0.69 -0.28 -3.63 1.11 4.81 -0.52 -3.31 114.58 113.44 1psb h GLU 89 Ca 0.11 0.02 -0.74 0.00 -0.13 0.00 0.00 59.36 58.62 1psb h GLU 89 Cb 0.63 0.06 -0.11 0.00 0.63 0.00 0.00 28.75 29.96 1psb h GLU 89 CO 0.04 -0.19 2.45 0.72 -0.73 0.00 0.00 179.01 181.31 1psb n HIS 90 N -3.09 3.11 0.88 0.92 8.25 -0.07 -5.10 115.22 120.13 1psb n HIS 90 Ca -0.04 -2.86 0.07 0.00 -0.26 0.00 0.00 57.72 54.64 1psb n HIS 90 Cb 0.12 -2.16 0.42 0.00 1.12 0.00 0.00 29.99 29.48 1psb n HIS 90 CO 0.00 0.00 0.00 -0.85 0.64 0.00 0.00 176.34 176.13