#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 -0.21 -0.37 4.33 4.39 -2.05 0.26 114.58 120.92 1psb h GLU 2 Ca 0.00 0.01 -0.02 0.00 0.34 0.00 0.00 59.36 59.70 1psb h GLU 2 Cb 0.00 0.05 -0.02 0.00 -0.10 0.00 0.00 28.75 28.68 1psb h GLU 2 CO 0.00 -0.14 0.16 -0.07 -1.16 0.00 0.00 179.01 177.79 1psb h LEU 3 N -0.22 0.46 -0.45 1.33 3.38 -2.05 0.27 115.31 118.04 1psb h LEU 3 Ca 0.16 -0.04 -0.07 0.00 0.09 0.00 0.00 57.88 58.02 1psb h LEU 3 Cb 0.48 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 41.10 1psb h LEU 3 CO -0.46 0.42 0.01 -0.08 0.09 0.00 0.00 178.44 178.42 1psb h GLU 4 N 0.52 0.79 0.05 1.13 4.81 -1.03 0.17 114.58 121.02 1psb h GLU 4 Ca 0.13 -0.25 -0.00 0.00 -0.13 0.00 0.00 59.36 59.11 1psb h GLU 4 Cb 0.10 -0.07 0.00 0.00 0.63 0.00 0.00 28.75 29.40 1psb h GLU 4 CO -0.01 0.85 -0.03 0.87 -0.73 0.00 0.00 179.01 179.96 1psb h LYS 5 N 0.64 -0.07 -0.27 1.92 1.79 -0.25 -0.09 116.57 120.24 1psb h LYS 5 Ca 0.13 0.00 0.07 0.00 -2.18 0.00 0.00 60.65 58.67 1psb h LYS 5 Cb 0.48 0.02 -0.07 0.00 -1.58 0.00 0.00 32.23 31.08 1psb h LYS 5 CO 0.02 0.02 -0.23 0.00 -1.08 0.00 0.00 179.45 178.18 1psb h ALA 6 N 0.81 -0.08 0.03 3.86 0.00 -0.84 0.56 119.26 123.60 1psb h ALA 6 Ca -0.01 0.09 0.03 0.00 0.00 0.00 0.00 54.91 55.02 1psb h ALA 6 Cb 0.12 0.48 -0.05 0.00 0.00 0.00 0.00 17.79 18.34 1psb h ALA 6 CO 0.01 -0.64 -0.34 0.28 0.00 0.00 0.00 179.25 178.57 1psb h VAL 7 N -0.22 0.28 -0.67 0.00 2.07 -0.38 0.61 116.25 117.95 1psb h VAL 7 Ca 0.15 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.64 1psb h VAL 7 Cb 0.44 0.28 -0.03 0.00 -1.52 0.00 0.00 31.29 30.46 1psb h VAL 7 CO -0.40 0.00 0.32 -0.37 0.02 0.00 0.00 177.57 177.14 1psb h VAL 8 N -0.51 1.22 -0.36 2.57 -1.51 -0.75 -2.38 116.25 114.54 1psb h VAL 8 Ca 0.05 -0.63 0.04 0.00 -1.23 0.00 0.00 66.70 64.94 1psb h VAL 8 Cb 0.58 0.36 -0.04 0.00 -2.13 0.00 0.00 31.29 30.06 1psb h VAL 8 CO -0.26 0.26 0.13 0.00 -1.23 0.00 0.00 177.57 176.47 1psb h ALA 9 N 1.39 0.41 0.06 5.19 0.00 -0.05 0.72 119.26 126.98 1psb h ALA 9 Ca 0.23 0.04 0.02 0.00 0.00 0.00 0.00 54.91 55.20 1psb h ALA 9 Cb 0.11 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 17.89 1psb h ALA 9 CO -0.03 -0.27 -0.18 -0.07 0.00 0.00 0.00 179.25 178.71 1psb h LEU 10 N 0.28 -0.50 -0.64 0.00 3.38 -0.39 0.12 115.31 117.55 1psb h LEU 10 Ca 0.16 0.06 -0.07 0.00 0.09 0.00 0.00 57.88 58.12 1psb h LEU 10 Cb 0.13 0.20 -0.03 0.00 0.09 0.00 0.00 40.66 41.06 1psb h LEU 10 CO -0.16 -0.25 0.11 0.16 0.09 0.00 0.00 178.44 178.39 1psb h ILE 11 N -0.32 1.26 0.07 1.22 3.07 -1.32 -1.09 117.51 120.40 1psb h ILE 11 Ca 0.04 -1.01 -0.00 0.00 1.55 0.00 0.00 64.86 65.44 1psb h ILE 11 Cb 0.36 0.67 0.00 0.00 -0.27 0.00 0.00 36.82 37.58 1psb h ILE 11 CO -0.13 0.38 -0.03 -0.78 -1.05 0.00 0.00 178.15 176.54 1psb h ASP 12 N 0.98 -0.08 -0.30 2.16 3.58 -0.53 0.11 116.42 122.34 1psb h ASP 12 Ca 0.20 -0.33 0.06 0.00 0.42 0.00 0.00 57.03 57.38 1psb h ASP 12 Cb 0.42 0.02 -0.06 0.00 1.72 0.00 0.00 39.33 41.43 1psb h ASP 12 CO 0.01 0.29 -0.09 0.58 -2.88 0.00 0.00 179.24 177.15 1psb h VAL 13 N -0.47 0.66 0.06 2.25 2.07 -0.79 -0.68 116.25 119.35 1psb h VAL 13 Ca -0.01 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.54 1psb h VAL 13 Cb 0.41 0.66 -0.04 0.00 -1.52 0.00 0.00 31.29 30.79 1psb h VAL 13 CO 0.02 0.00 -0.28 0.15 0.02 0.00 0.00 177.57 177.48 1psb h PHE 14 N -0.03 -0.76 -0.75 1.57 3.04 -1.04 -2.39 116.94 116.58 1psb h PHE 14 Ca 0.15 0.02 0.11 0.00 3.98 0.00 0.00 57.97 62.23 1psb h PHE 14 Cb 0.25 0.33 -0.08 0.00 2.56 0.00 0.00 35.95 39.01 1psb h PHE 14 CO -0.30 -0.38 0.36 1.12 -2.02 0.00 0.00 178.31 177.09 1psb h HIS 15 N -0.46 0.64 -0.12 0.41 2.07 -0.25 0.23 115.15 117.67 1psb h HIS 15 Ca 0.05 0.03 0.02 0.00 -2.85 0.00 0.00 60.37 57.62 1psb h HIS 15 Cb 0.52 -0.17 -0.02 0.00 2.57 0.00 0.00 27.41 30.30 1psb h HIS 15 CO -0.28 0.19 -0.04 0.37 -3.07 0.00 0.00 177.93 175.10 1psb h GLN 16 N 0.58 -0.01 0.02 5.12 5.75 -0.66 0.21 115.11 126.12 1psb h GLN 16 Ca 0.38 0.00 -0.00 0.00 -0.15 0.00 0.00 58.65 58.88 1psb h GLN 16 Cb 0.47 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.02 1psb h GLN 16 CO -0.31 -0.01 -0.01 1.88 -2.65 0.00 0.00 178.83 177.73 1psb h TYR 17 N -0.01 -0.03 -0.54 3.99 -1.99 -0.89 -3.17 116.97 114.33 1psb h TYR 17 Ca 0.06 -0.00 0.16 0.00 2.00 0.00 0.00 58.73 60.95 1psb h TYR 17 Cb 0.10 0.01 -0.02 0.00 2.00 0.00 0.00 36.73 38.82 1psb h TYR 17 CO -0.17 0.61 0.62 0.77 -0.00 0.00 0.00 178.16 180.00 1psb h SER 18 N -0.71 0.00 -0.86 3.88 0.02 -0.52 -1.83 113.55 113.53 1psb h SER 18 Ca -0.00 0.00 0.13 0.00 -0.84 0.00 0.00 61.79 61.07 1psb h SER 18 Cb 0.66 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 63.13 1psb h SER 18 CO 0.01 0.00 0.56 1.23 -1.14 0.00 0.00 176.83 177.48 1psb h GLY 19 N 0.00 1.14 0.27 -3.77 0.00 -0.54 0.18 103.07 100.34 1psb h GLY 19 Ca 0.26 -0.30 -0.00 0.00 0.00 0.00 0.00 47.33 47.28 1psb h GLY 19 CO -0.00 0.12 -0.05 3.21 0.00 0.00 0.00 176.54 179.82 1psb h ARG 20 N 0.71 -0.12 -2.95 4.80 3.08 -1.52 -3.36 114.38 115.01 1psb h ARG 20 Ca 0.42 0.01 -0.50 0.00 0.07 0.00 0.00 59.98 59.98 1psb h ARG 20 Cb 0.62 0.03 -0.40 0.00 0.08 0.00 0.00 29.97 30.30 1psb h ARG 20 CO -0.18 0.39 -0.77 -1.21 -1.07 0.00 0.00 179.97 177.14 1psb s GLU 21 N -3.08 0.16 0.00 0.04 2.02 -1.23 -4.73 118.70 111.89 1psb s GLU 21 Ca -0.13 -0.35 0.00 0.00 0.02 0.00 0.00 54.97 54.51 1psb s GLU 21 Cb -0.00 -1.50 0.00 0.00 0.10 0.00 0.00 34.13 32.73 1psb s GLU 21 CO 0.50 -0.86 0.00 0.41 0.02 0.00 0.00 175.26 175.33 1psb n GLY 22 N 5.25 0.46 4.02 -1.39 0.00 -1.21 -1.40 105.19 110.92 1psb n GLY 22 Ca -0.06 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.69 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 -0.15 0.00 1.61 9.92 0.43 -0.72 116.55 127.64 1psb n ASP 23 Ca 0.00 -1.05 0.00 0.00 -0.53 0.00 0.00 54.79 53.21 1psb n ASP 23 Cb 0.00 -2.82 0.00 0.00 -0.64 0.00 0.00 41.12 37.66 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 -4.43 0.00 -0.02 -1.24 5.02 -0.09 -4.71 118.16 112.70 1psb n LYS 24 Ca -0.31 0.00 -0.04 0.00 -2.02 0.00 0.00 58.31 55.94 1psb n LYS 24 Cb 0.69 -0.62 -0.13 0.00 -0.02 0.00 0.00 35.03 34.95 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 -0.64 0.65 -4.39 2.13 8.25 -0.29 -4.42 115.22 116.51 1psb n HIS 25 Ca 0.00 0.23 -0.21 0.00 -0.26 0.00 0.00 57.72 57.48 1psb n HIS 25 Cb 0.00 -1.05 -0.09 0.00 1.12 0.00 0.00 29.99 29.98 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 -2.77 1.70 -0.12 -0.41 1.02 0.11 -0.95 119.74 118.32 1psb s LYS 26 Ca -0.06 -1.99 -0.01 0.00 0.02 0.00 0.00 55.97 53.93 1psb s LYS 26 Cb 0.08 -0.28 0.03 0.00 -0.52 0.00 0.00 37.83 37.14 1psb s LYS 26 CO 0.83 -0.45 -0.04 -0.51 -0.92 0.00 0.00 175.35 174.26 1psb s LEU 27 N -3.45 1.15 0.84 3.17 1.43 0.56 -4.28 118.68 118.09 1psb s LEU 27 Ca 0.33 -0.38 -0.12 0.00 -1.03 0.00 0.00 54.13 52.93 1psb s LEU 27 Cb 0.04 -0.75 0.10 0.00 0.03 0.00 0.00 46.19 45.61 1psb s LEU 27 CO 0.17 -0.17 1.12 -0.75 0.23 0.00 0.00 176.35 176.95 1psb s LYS 28 N 1.76 1.73 0.28 1.70 2.20 -0.49 -1.16 119.74 125.76 1psb s LYS 28 Ca 0.04 0.47 0.02 0.00 -0.36 0.00 0.00 55.97 56.13 1psb s LYS 28 Cb -0.13 -1.89 0.58 0.00 -1.51 0.00 0.00 37.83 34.87 1psb s LYS 28 CO -0.07 -1.83 1.81 1.57 -0.36 0.00 0.00 175.35 176.47 1psb h LYS 29 N -1.23 0.87 -0.13 4.03 2.10 -1.91 0.14 116.57 120.44 1psb h LYS 29 Ca -0.48 -0.05 0.04 0.00 -2.00 0.00 0.00 60.65 58.16 1psb h LYS 29 Cb 1.30 -0.20 -0.05 0.00 -0.90 0.00 0.00 32.23 32.38 1psb h LYS 29 CO 0.61 0.58 -0.15 0.66 -2.00 0.00 0.00 179.45 179.15 1psb h SER 30 N 0.90 -0.45 -0.11 7.07 4.64 -1.95 0.31 113.55 123.95 1psb h SER 30 Ca 0.50 0.09 -0.03 0.00 -0.47 0.00 0.00 61.79 61.88 1psb h SER 30 Cb 0.58 0.22 -0.00 0.00 -0.31 0.00 0.00 62.40 62.89 1psb h SER 30 CO -0.30 -0.19 -0.07 -0.33 -0.87 0.00 0.00 176.83 175.08 1psb h GLU 31 N -0.18 0.24 -0.14 4.77 4.39 -1.21 -0.41 114.58 122.03 1psb h GLU 31 Ca 0.09 -0.11 0.04 0.00 0.34 0.00 0.00 59.36 59.72 1psb h GLU 31 Cb 0.31 -0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 28.92 1psb h GLU 31 CO -0.24 0.60 -0.13 1.25 -1.16 0.00 0.00 179.01 179.34 1psb h LEU 32 N -0.13 -0.41 0.54 1.33 7.12 -0.76 0.15 115.31 123.15 1psb h LEU 32 Ca 0.02 0.08 -0.02 0.00 0.13 0.00 0.00 57.88 58.09 1psb h LEU 32 Cb 0.54 0.20 -0.01 0.00 -0.53 0.00 0.00 40.66 40.86 1psb h LEU 32 CO 0.02 -0.17 -0.43 0.50 -0.13 0.00 0.00 178.44 178.22 1psb h LYS 33 N -0.15 -0.91 -0.66 1.25 3.64 -0.85 -0.41 116.57 118.48 1psb h LYS 33 Ca 0.09 0.06 -0.07 0.00 -1.27 0.00 0.00 60.65 59.47 1psb h LYS 33 Cb 0.29 0.21 -0.03 0.00 -0.41 0.00 0.00 32.23 32.29 1psb h LYS 33 CO -0.23 -0.61 0.13 1.05 -2.27 0.00 0.00 179.45 177.52 1psb h GLU 34 N -0.94 1.06 -0.00 1.90 4.11 -0.83 0.65 114.58 120.52 1psb h GLU 34 Ca -0.07 -0.26 0.03 0.00 0.07 0.00 0.00 59.36 59.13 1psb h GLU 34 Cb 0.79 -0.14 -0.04 0.00 0.50 0.00 0.00 28.75 29.86 1psb h GLU 34 CO 0.00 0.95 -0.24 1.25 0.07 0.00 0.00 179.01 181.04 1psb h LEU 35 N 1.00 -0.72 0.19 3.06 5.85 -0.69 0.00 115.31 124.00 1psb h LEU 35 Ca 0.20 0.10 -0.00 0.00 0.84 0.00 0.00 57.88 59.02 1psb h LEU 35 Cb 0.39 0.30 -0.01 0.00 0.37 0.00 0.00 40.66 41.71 1psb h LEU 35 CO 0.01 -0.31 -0.13 0.40 -0.34 0.00 0.00 178.44 178.07 1psb h ILE 36 N -0.38 0.72 -0.62 4.05 2.04 -0.29 0.23 117.51 123.27 1psb h ILE 36 Ca 0.06 0.00 0.09 0.00 1.00 0.00 0.00 64.86 66.01 1psb h ILE 36 Cb 0.46 0.72 -0.07 0.00 -0.74 0.00 0.00 36.82 37.20 1psb h ILE 36 CO -0.22 0.00 0.25 0.78 0.00 0.00 0.00 178.15 178.96 1psb h ASN 37 N -0.31 0.27 0.22 1.72 2.35 -0.66 0.21 115.58 119.36 1psb h ASN 37 Ca -0.01 0.07 -0.30 0.00 -0.55 0.00 0.00 56.30 55.51 1psb h ASN 37 Cb 0.27 0.04 0.03 0.00 0.05 0.00 0.00 38.32 38.71 1psb h ASN 37 CO 0.01 0.16 -1.38 0.78 -1.65 0.00 0.00 177.43 175.35 1psb h ASN 38 N 0.44 0.71 -0.01 5.81 2.35 -0.85 -3.32 115.58 120.71 1psb h ASN 38 Ca 0.31 -0.93 0.00 0.00 -0.55 0.00 0.00 56.30 55.13 1psb h ASN 38 Cb 0.37 -0.23 0.00 0.00 0.05 0.00 0.00 38.32 38.51 1psb h ASN 38 CO -0.29 1.65 -0.67 -0.62 -1.65 0.00 0.00 177.43 175.85 1psb n GLU 39 N -3.80 1.08 -0.12 0.81 -0.58 0.80 -4.35 120.64 114.46 1psb n GLU 39 Ca -0.18 -0.44 0.06 0.00 -0.42 0.00 0.00 57.16 56.18 1psb n GLU 39 Cb 1.03 -1.39 0.09 0.00 -0.57 0.00 0.00 31.44 30.59 1psb n GLU 39 CO 0.00 0.00 0.00 -0.11 -0.48 0.00 0.00 177.13 176.54 1psb n LEU 40 N -0.78 1.80 -0.23 -4.62 7.94 0.72 -4.93 117.00 116.90 1psb n LEU 40 Ca 0.06 -2.43 0.03 0.00 -1.11 0.00 0.00 56.01 52.56 1psb n LEU 40 Cb 0.35 -0.27 0.14 0.00 0.53 0.00 0.00 43.42 44.18 1psb n LEU 40 CO 0.32 0.57 0.87 0.28 -1.11 0.00 0.00 177.39 178.32 1psb h SER 41 N 0.00 -0.16 -0.50 1.96 0.02 -1.66 0.14 113.55 113.35 1psb h SER 41 Ca 0.00 0.16 -0.09 0.00 -0.84 0.00 0.00 61.79 61.02 1psb h SER 41 Cb 0.98 0.25 -0.02 0.00 0.14 0.00 0.00 62.40 63.75 1psb h SER 41 CO 0.00 -0.09 -0.02 0.45 -1.14 0.00 0.00 176.83 176.03 1psb h HIS 42 N 0.18 0.99 0.20 3.45 3.86 -1.91 -3.34 115.15 118.58 1psb h HIS 42 Ca 0.37 -0.18 -0.01 0.00 -1.16 0.00 0.00 60.37 59.39 1psb h HIS 42 Cb 0.62 -0.25 0.00 0.00 1.06 0.00 0.00 27.41 28.84 1psb h HIS 42 CO -0.33 0.93 -0.10 0.74 0.86 0.00 0.00 177.93 180.04 1psb h PHE 43 N 0.77 -0.25 -3.47 2.45 -1.00 -1.75 -3.44 116.94 110.24 1psb h PHE 43 Ca 0.14 -0.01 -0.61 0.00 2.81 0.00 0.00 57.97 60.30 1psb h PHE 43 Cb 0.55 0.08 -0.13 0.00 3.61 0.00 0.00 35.95 40.06 1psb h PHE 43 CO 0.04 -0.15 -0.45 -0.51 -1.61 0.00 0.00 178.31 175.63 1psb s LEU 44 N -8.65 4.15 0.93 1.54 1.02 0.43 -5.09 118.68 113.01 1psb s LEU 44 Ca -0.04 0.22 -0.11 0.00 0.02 0.00 0.00 54.13 54.22 1psb s LEU 44 Cb 0.00 -2.17 0.15 0.00 0.02 0.00 0.00 46.19 44.19 1psb s LEU 44 CO 0.12 0.08 1.09 -1.61 0.02 0.00 0.00 176.35 176.05 1psb s GLU 45 N 0.87 0.98 0.20 1.70 2.02 -1.26 -4.08 118.70 119.13 1psb s GLU 45 Ca 0.10 1.02 -0.33 0.00 0.02 0.00 0.00 54.97 55.78 1psb s GLU 45 Cb -0.13 -1.76 -0.14 0.00 0.10 0.00 0.00 34.13 32.20 1psb s GLU 45 CO 0.03 -2.49 1.42 -0.85 0.02 0.00 0.00 175.26 173.39 1psb n GLU 46 N -4.08 1.89 -0.06 1.61 0.28 -1.26 -4.90 120.64 114.11 1psb n GLU 46 Ca 0.08 0.68 -0.13 0.00 -0.16 0.00 0.00 57.16 57.62 1psb n GLU 46 Cb 0.54 -2.35 -0.12 0.00 1.43 0.00 0.00 31.44 30.95 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 3.18 1.66 0.00 3.84 1.08 -1.92 -3.46 117.51 121.88 1psb h ILE 47 Ca -0.45 -2.19 0.00 0.00 -0.39 0.00 0.00 64.86 61.83 1psb h ILE 47 Cb 1.28 3.11 0.00 0.00 -3.07 0.00 0.00 36.82 38.14 1psb h ILE 47 CO 0.79 0.55 0.00 2.29 -0.69 0.00 0.00 178.15 181.09 1psb n LYS 48 N -4.64 0.00 -1.91 2.37 2.85 -1.26 -4.78 118.16 110.79 1psb n LYS 48 Ca -0.09 0.00 -0.38 0.00 -1.05 0.00 0.00 58.31 56.79 1psb n LYS 48 Cb 0.44 0.00 -0.03 0.00 -0.65 0.00 0.00 35.03 34.79 1psb n LYS 48 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 177.40 176.14 1psb s GLU 49 N 0.00 2.50 0.44 -1.58 8.01 -1.26 -4.83 118.70 121.97 1psb s GLU 49 Ca 0.00 0.85 0.27 0.00 0.01 0.00 0.00 54.97 56.09 1psb s GLU 49 Cb 0.00 -4.44 1.31 0.00 -4.31 0.00 0.00 34.13 26.70 1psb s GLU 49 CO 0.00 -2.86 1.70 0.37 0.01 0.00 0.00 175.26 174.48 1psb h GLN 50 N 16.17 0.20 -0.94 1.61 4.15 -2.00 0.17 115.11 134.47 1psb h GLN 50 Ca -0.26 -0.01 0.06 0.00 0.77 0.00 0.00 58.65 59.21 1psb h GLN 50 Cb 1.19 -0.04 -0.06 0.00 0.21 0.00 0.00 27.48 28.77 1psb h GLN 50 CO 1.20 0.13 0.60 0.93 -1.93 0.00 0.00 178.83 179.76 1psb h GLU 51 N 0.20 1.07 -0.03 1.69 3.07 -1.97 0.30 114.58 118.91 1psb h GLU 51 Ca 0.70 -0.06 -0.23 0.00 -0.50 0.00 0.00 59.36 59.27 1psb h GLU 51 Cb 2.13 -0.24 0.01 0.00 -0.84 0.00 0.00 28.75 29.81 1psb h GLU 51 CO -0.31 0.71 -0.90 0.28 -1.40 0.00 0.00 179.01 177.39 1psb h VAL 52 N 1.11 1.36 -0.05 3.13 2.07 -1.05 0.35 116.25 123.17 1psb h VAL 52 Ca 0.40 -2.29 0.02 0.00 0.82 0.00 0.00 66.70 65.64 1psb h VAL 52 Cb 0.13 2.30 -0.02 0.00 -1.52 0.00 0.00 31.29 32.18 1psb h VAL 52 CO -0.16 0.70 -0.05 -0.37 0.02 0.00 0.00 177.57 177.71 1psb h VAL 53 N 0.31 0.87 -0.56 2.57 -1.51 -1.20 0.68 116.25 117.41 1psb h VAL 53 Ca -0.08 0.00 0.08 0.00 -1.23 0.00 0.00 66.70 65.47 1psb h VAL 53 Cb 1.53 0.87 -0.06 0.00 -2.13 0.00 0.00 31.29 31.50 1psb h VAL 53 CO 0.16 0.00 0.22 -0.78 -1.23 0.00 0.00 177.57 175.95 1psb h ASP 54 N -0.06 0.25 0.06 4.19 3.58 -0.91 -0.34 116.42 123.19 1psb h ASP 54 Ca 0.04 0.06 -0.00 0.00 0.42 0.00 0.00 57.03 57.55 1psb h ASP 54 Cb 0.11 0.03 0.00 0.00 1.72 0.00 0.00 39.33 41.19 1psb h ASP 54 CO -0.09 0.16 -0.03 0.50 -2.88 0.00 0.00 179.24 176.91 1psb h LYS 55 N 0.42 -0.08 -0.46 0.28 1.63 -0.13 0.18 116.57 118.40 1psb h LYS 55 Ca 0.27 0.01 -0.10 0.00 -0.85 0.00 0.00 60.65 59.97 1psb h LYS 55 Cb 0.29 0.02 -0.02 0.00 -0.60 0.00 0.00 32.23 31.92 1psb h LYS 55 CO -0.25 -0.02 -0.12 -0.39 -3.45 0.00 0.00 179.45 175.21 1psb h VAL 56 N -0.11 1.26 -0.09 2.00 -1.51 -0.60 0.23 116.25 117.43 1psb h VAL 56 Ca -0.01 -1.22 -0.01 0.00 -1.23 0.00 0.00 66.70 64.24 1psb h VAL 56 Cb 0.09 1.04 -0.00 0.00 -2.13 0.00 0.00 31.29 30.29 1psb h VAL 56 CO 0.01 0.42 0.04 0.00 -1.23 0.00 0.00 177.57 176.81 1psb h MET 57 N 0.76 0.14 -0.74 5.19 -0.00 -0.93 -2.97 114.93 116.38 1psb h MET 57 Ca 0.12 -0.03 0.13 0.00 -0.00 0.00 0.00 59.70 59.92 1psb h MET 57 Cb 0.63 -0.02 -0.09 0.00 -0.00 0.00 0.00 31.60 32.12 1psb h MET 57 CO 0.04 0.26 0.32 1.49 -0.00 0.00 0.00 176.91 179.02 1psb h GLU 58 N -0.01 0.48 -0.60 -0.10 4.81 -0.29 0.21 114.58 119.08 1psb h GLU 58 Ca 0.03 -0.03 0.14 0.00 -0.13 0.00 0.00 59.36 59.38 1psb h GLU 58 Cb 0.17 -0.11 -0.03 0.00 0.63 0.00 0.00 28.75 29.41 1psb h GLU 58 CO -0.00 0.32 0.41 1.15 -0.73 0.00 0.00 179.01 180.16 1psb h THR 59 N 0.50 0.77 -0.16 0.32 2.02 -0.80 0.15 112.91 115.71 1psb h THR 59 Ca 0.39 -0.06 0.00 0.00 0.77 0.00 0.00 66.41 67.52 1psb h THR 59 Cb 0.54 0.59 0.00 0.00 -1.74 0.00 0.00 68.15 67.55 1psb h THR 59 CO -0.36 0.03 0.00 0.18 0.37 0.00 0.00 175.52 175.74 1psb n LEU 60 N -4.42 2.83 -3.60 2.58 7.99 0.53 -4.88 117.00 118.03 1psb n LEU 60 Ca 0.11 -1.24 -0.40 0.00 -0.01 0.00 0.00 56.01 54.46 1psb n LEU 60 Cb 0.55 -0.10 -0.02 0.00 -0.11 0.00 0.00 43.42 43.75 1psb n LEU 60 CO 0.35 0.56 2.66 -0.67 -1.51 0.00 0.00 177.39 178.78 1psb n ASP 61 N 1.11 4.47 -0.07 -1.43 2.03 0.04 -4.64 116.55 118.06 1psb n ASP 61 Ca 0.13 -2.72 0.19 0.00 0.52 0.00 0.00 54.79 52.91 1psb n ASP 61 Cb 0.49 -1.48 0.63 0.00 -0.72 0.00 0.00 41.12 40.04 1psb n ASP 61 CO 0.00 0.00 0.00 0.77 -1.92 0.00 0.00 177.20 176.05 1psb h SER 62 N 6.27 0.14 0.88 1.67 4.64 -1.89 -0.49 113.55 124.77 1psb h SER 62 Ca 0.58 0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.91 1psb h SER 62 Cb 0.55 -0.02 0.00 0.00 -0.31 0.00 0.00 62.40 62.62 1psb h SER 62 CO 1.86 0.07 0.00 0.44 -0.87 0.00 0.00 176.83 178.33 1psb h ASP 63 N 0.15 0.00 -4.07 4.97 3.32 -1.86 -3.46 116.42 115.47 1psb h ASP 63 Ca 0.30 0.00 -0.26 0.00 0.02 0.00 0.00 57.03 57.10 1psb h ASP 63 Cb 1.00 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.53 1psb h ASP 63 CO -0.04 0.00 -0.34 0.61 -1.72 0.00 0.00 179.24 177.75 1psb n GLY 64 N 0.15 -0.50 0.10 2.75 0.00 -0.19 -4.83 105.19 102.68 1psb n GLY 64 Ca 0.02 0.01 0.01 0.00 0.00 0.00 0.00 46.02 46.06 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 -1.87 1.95 0.00 1.61 2.03 -1.26 -5.01 116.55 114.00 1psb n ASP 65 Ca -0.13 -1.81 0.00 0.00 0.52 0.00 0.00 54.79 53.38 1psb n ASP 65 Cb 0.60 -0.03 0.00 0.00 -0.72 0.00 0.00 41.12 40.97 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 -0.24 1.57 3.67 0.27 0.00 -1.26 -4.90 105.19 104.31 1psb n GLY 66 Ca 0.02 -0.01 -0.45 0.00 0.00 0.00 0.00 46.02 45.57 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 2.23 -3.54 1.61 1.02 -1.26 -4.76 120.64 115.93 1psb n GLU 67 Ca 0.00 0.80 -0.37 0.00 -0.02 0.00 0.00 57.16 57.58 1psb n GLU 67 Cb 0.00 -2.58 -0.08 0.00 -0.02 0.00 0.00 31.44 28.76 1psb n GLU 67 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1psb s ASP 69 N 0.70 4.27 0.25 0.00 1.47 -1.26 -0.33 116.67 121.77 1psb s ASP 69 Ca 0.15 1.04 -0.04 0.00 1.18 0.00 0.00 52.55 54.87 1psb s ASP 69 Cb -0.13 -1.66 0.50 0.00 -0.34 0.00 0.00 42.92 41.28 1psb s ASP 69 CO 0.04 -2.08 1.68 0.15 0.68 0.00 0.00 175.17 175.64 1psb h PHE 70 N -1.17 0.26 -0.79 2.11 3.57 -1.41 0.13 116.94 119.64 1psb h PHE 70 Ca -0.48 0.04 0.12 0.00 3.53 0.00 0.00 57.97 61.19 1psb h PHE 70 Cb 1.30 0.00 -0.08 0.00 2.79 0.00 0.00 35.95 39.96 1psb h PHE 70 CO 0.37 -0.11 0.40 0.37 -2.23 0.00 0.00 178.31 177.11 1psb h GLN 71 N 0.25 0.61 -0.10 1.11 5.75 -1.93 0.24 115.11 121.05 1psb h GLN 71 Ca 0.44 -0.04 -0.15 0.00 -0.15 0.00 0.00 58.65 58.75 1psb h GLN 71 Cb 0.77 -0.14 0.01 0.00 1.07 0.00 0.00 27.48 29.19 1psb h GLN 71 CO -0.54 0.41 -0.51 0.93 -2.65 0.00 0.00 178.83 176.46 1psb h GLU 72 N 0.63 0.53 -0.54 1.69 4.39 -1.12 0.18 114.58 120.34 1psb h GLU 72 Ca 0.41 -0.43 0.10 0.00 0.34 0.00 0.00 59.36 59.77 1psb h GLU 72 Cb 0.50 0.09 -0.08 0.00 -0.10 0.00 0.00 28.75 29.16 1psb h GLU 72 CO -0.31 1.06 0.09 0.35 -1.16 0.00 0.00 179.01 179.04 1psb h PHE 73 N 0.13 0.14 -0.35 4.33 3.57 -0.90 -0.70 116.94 123.16 1psb h PHE 73 Ca -0.04 0.03 -0.08 0.00 3.53 0.00 0.00 57.97 61.42 1psb h PHE 73 Cb 1.16 0.02 -0.02 0.00 2.79 0.00 0.00 35.95 39.90 1psb h PHE 73 CO 0.11 -0.04 -0.12 1.98 -2.23 0.00 0.00 178.31 178.02 1psb h MET 74 N 0.22 0.61 -0.40 1.11 4.05 -0.18 0.12 114.93 120.46 1psb h MET 74 Ca 0.28 -0.19 -0.01 0.00 -0.28 0.00 0.00 59.70 59.50 1psb h MET 74 Cb 0.40 -0.06 -0.02 0.00 -0.80 0.00 0.00 31.60 31.12 1psb h MET 74 CO -0.38 0.72 0.22 0.00 0.23 0.00 0.00 176.91 177.70 1psb h ALA 75 N 1.31 0.51 -0.04 0.39 0.00 -0.06 0.22 119.26 121.59 1psb h ALA 75 Ca 0.10 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.93 1psb h ALA 75 Cb 0.53 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.16 1psb h ALA 75 CO 0.03 0.04 0.01 0.35 0.00 0.00 0.00 179.25 179.68 1psb h PHE 76 N 0.52 0.02 -0.43 0.00 3.57 -0.27 -0.93 116.94 119.41 1psb h PHE 76 Ca 0.14 0.00 0.09 0.00 3.53 0.00 0.00 57.97 61.73 1psb h PHE 76 Cb 0.06 -0.00 -0.08 0.00 2.79 0.00 0.00 35.95 38.71 1psb h PHE 76 CO -0.02 0.01 -0.12 0.28 -2.23 0.00 0.00 178.31 176.22 1psb h VAL 77 N 0.03 0.54 0.08 1.41 2.07 -0.64 -1.22 116.25 118.52 1psb h VAL 77 Ca 0.02 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.55 1psb h VAL 77 Cb 0.01 0.54 -0.02 0.00 -1.52 0.00 0.00 31.29 30.30 1psb h VAL 77 CO -0.02 0.00 -0.15 0.00 0.02 0.00 0.00 177.57 177.41 1psb h ALA 78 N 1.40 -0.25 -0.56 1.67 0.00 0.19 0.13 119.26 121.85 1psb h ALA 78 Ca 0.21 -0.02 0.02 0.00 0.00 0.00 0.00 54.91 55.12 1psb h ALA 78 Cb 0.34 0.24 -0.03 0.00 0.00 0.00 0.00 17.79 18.34 1psb h ALA 78 CO -0.46 -0.67 0.35 0.00 0.00 0.00 0.00 179.25 178.47 1psb h MET 79 N -0.30 0.69 0.42 0.00 -0.00 -0.96 0.06 114.93 114.84 1psb h MET 79 Ca 0.03 -0.04 -0.02 0.00 -0.00 0.00 0.00 59.70 59.66 1psb h MET 79 Cb 0.32 -0.16 0.00 0.00 -0.00 0.00 0.00 31.60 31.77 1psb h MET 79 CO -0.09 0.46 -0.20 0.82 -0.00 0.00 0.00 176.91 177.89 1psb h ILE 80 N 0.71 0.58 -0.46 -0.10 1.08 -0.70 0.20 117.51 118.82 1psb h ILE 80 Ca 0.21 -0.12 0.07 0.00 -0.39 0.00 0.00 64.86 64.63 1psb h ILE 80 Cb -0.03 0.65 -0.06 0.00 -3.07 0.00 0.00 36.82 34.30 1psb h ILE 80 CO -0.07 0.02 0.11 0.74 -0.69 0.00 0.00 178.15 178.27 1psb h THR 81 N -0.64 0.78 -0.71 -0.27 2.02 -0.66 -0.51 112.91 112.92 1psb h THR 81 Ca -0.06 -0.09 -0.06 0.00 0.77 0.00 0.00 66.41 66.98 1psb h THR 81 Cb 0.47 0.50 -0.03 0.00 -1.74 0.00 0.00 68.15 67.35 1psb h THR 81 CO 0.10 0.05 0.22 0.74 0.37 0.00 0.00 175.52 176.99 1psb h THR 82 N 0.26 1.25 -0.43 3.16 2.02 -0.73 0.15 112.91 118.60 1psb h THR 82 Ca 0.23 -0.87 0.00 0.00 0.77 0.00 0.00 66.41 66.53 1psb h THR 82 Cb 0.28 0.47 -0.02 0.00 -1.74 0.00 0.00 68.15 67.14 1psb h THR 82 CO -0.28 0.34 0.27 0.00 0.37 0.00 0.00 175.52 176.23 1psb h ALA 83 N 1.19 0.54 -0.07 6.16 0.00 0.22 0.84 119.26 128.14 1psb h ALA 83 Ca 0.23 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.10 1psb h ALA 83 Cb 0.29 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 17.90 1psb h ALA 83 CO -0.01 0.01 0.04 0.00 0.00 0.00 0.00 179.25 179.29 1psb h HIS 85 N 0.07 -0.42 -0.30 0.00 6.17 -0.36 0.16 115.15 120.47 1psb h HIS 85 Ca 0.03 0.04 -0.01 0.00 0.71 0.00 0.00 60.37 61.14 1psb h HIS 85 Cb 0.02 0.25 -0.01 0.00 2.52 0.00 0.00 27.41 30.19 1psb h HIS 85 CO -0.06 -0.26 0.13 0.93 0.71 0.00 0.00 177.93 179.38 1psb h GLU 86 N -0.09 0.44 -0.64 5.26 5.08 -0.66 -2.06 114.58 121.91 1psb h GLU 86 Ca 0.21 -0.07 0.16 0.00 -1.00 0.00 0.00 59.36 58.65 1psb h GLU 86 Cb 0.40 -0.08 -0.03 0.00 0.50 0.00 0.00 28.75 29.54 1psb h GLU 86 CO -0.48 0.44 0.45 0.35 -1.00 0.00 0.00 179.01 178.76 1psb h PHE 87 N 0.34 0.21 0.00 4.33 3.04 0.28 -1.08 116.94 124.06 1psb h PHE 87 Ca 0.10 0.01 0.00 0.00 3.98 0.00 0.00 57.97 62.06 1psb h PHE 87 Cb 0.15 -0.07 0.00 0.00 2.56 0.00 0.00 35.95 38.59 1psb h PHE 87 CO -0.01 0.08 0.13 0.35 -2.02 0.00 0.00 178.31 176.84 1psb h PHE 88 N 0.18 0.00 -0.87 0.41 3.04 0.03 0.31 116.94 120.05 1psb h PHE 88 Ca 0.31 0.00 0.15 0.00 3.98 0.00 0.00 57.97 62.41 1psb h PHE 88 Cb 0.97 0.00 -0.09 0.00 2.56 0.00 0.00 35.95 39.39 1psb h PHE 88 CO -0.00 0.00 0.46 0.93 -2.02 0.00 0.00 178.31 177.68 1psb h GLU 89 N 0.00 0.63 -4.49 1.11 5.08 -1.30 -2.60 114.58 113.01 1psb h GLU 89 Ca 0.00 -0.04 -0.64 0.00 -1.00 0.00 0.00 59.36 57.68 1psb h GLU 89 Cb 0.26 -0.14 0.01 0.00 0.50 0.00 0.00 28.75 29.38 1psb h GLU 89 CO 0.00 0.41 2.45 0.72 -1.00 0.00 0.00 179.01 181.59 1psb n HIS 90 N -4.85 2.60 0.52 4.33 8.25 0.11 -5.20 115.22 120.98 1psb n HIS 90 Ca 0.18 -2.19 0.04 0.00 -0.26 0.00 0.00 57.72 55.49 1psb n HIS 90 Cb 0.44 -2.09 0.25 0.00 1.12 0.00 0.00 29.99 29.71 1psb n HIS 90 CO 0.00 0.00 0.00 0.39 0.64 0.00 0.00 176.34 177.37