#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 -0.04 -0.53 1.43 4.57 -2.05 0.30 114.58 118.26 1psb h GLU 2 Ca 0.00 0.00 0.03 0.00 -1.18 0.00 0.00 59.36 58.21 1psb h GLU 2 Cb 0.00 0.01 -0.04 0.00 -0.16 0.00 0.00 28.75 28.56 1psb h GLU 2 CO 0.00 -0.03 0.31 -0.07 -1.18 0.00 0.00 179.01 178.04 1psb h LEU 3 N -0.04 0.49 -0.66 1.64 3.38 -2.05 -0.03 115.31 118.05 1psb h LEU 3 Ca 0.12 0.01 0.05 0.00 0.09 0.00 0.00 57.88 58.15 1psb h LEU 3 Cb 0.23 -0.09 -0.05 0.00 0.09 0.00 0.00 40.66 40.83 1psb h LEU 3 CO -0.27 0.34 0.37 -0.33 0.09 0.00 0.00 178.44 178.64 1psb h GLU 4 N 0.61 0.67 0.38 1.13 5.08 -1.74 0.12 114.58 120.82 1psb h GLU 4 Ca 0.22 -0.04 -0.02 0.00 -1.00 0.00 0.00 59.36 58.52 1psb h GLU 4 Cb 0.04 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.15 1psb h GLU 4 CO -0.11 0.44 -0.18 -0.22 -1.00 0.00 0.00 179.01 177.94 1psb h LYS 5 N 0.69 -0.49 -0.41 2.33 1.63 -0.09 0.15 116.57 120.38 1psb h LYS 5 Ca 0.29 0.03 0.09 0.00 -0.85 0.00 0.00 60.65 60.21 1psb h LYS 5 Cb 0.16 0.11 -0.08 0.00 -0.60 0.00 0.00 32.23 31.82 1psb h LYS 5 CO -0.17 -0.32 -0.15 0.00 -3.45 0.00 0.00 179.45 175.36 1psb h ALA 6 N 0.11 0.20 0.32 5.00 0.00 -0.80 -0.18 119.26 123.91 1psb h ALA 6 Ca -0.05 0.16 -0.00 0.00 0.00 0.00 0.00 54.91 55.01 1psb h ALA 6 Cb 0.39 0.39 -0.02 0.00 0.00 0.00 0.00 17.79 18.56 1psb h ALA 6 CO 0.08 -0.50 -0.27 0.28 0.00 0.00 0.00 179.25 178.85 1psb h VAL 7 N -0.06 0.43 -0.23 0.00 2.07 -0.39 -0.28 116.25 117.78 1psb h VAL 7 Ca 0.20 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.69 1psb h VAL 7 Cb 0.37 0.43 -0.01 0.00 -1.52 0.00 0.00 31.29 30.56 1psb h VAL 7 CO -0.46 0.00 0.00 -0.37 0.02 0.00 0.00 177.57 176.76 1psb h VAL 8 N -0.60 1.15 0.03 2.57 -1.51 -0.42 0.86 116.25 118.33 1psb h VAL 8 Ca -0.02 -0.57 0.01 0.00 -1.23 0.00 0.00 66.70 64.89 1psb h VAL 8 Cb 0.53 0.97 -0.02 0.00 -2.13 0.00 0.00 31.29 30.65 1psb h VAL 8 CO -0.03 0.19 -0.09 0.00 -1.23 0.00 0.00 177.57 176.41 1psb h ALA 9 N 1.67 -0.13 -0.23 5.19 0.00 -0.63 0.11 119.26 125.25 1psb h ALA 9 Ca 0.08 -0.00 0.05 0.00 0.00 0.00 0.00 54.91 55.03 1psb h ALA 9 Cb 0.23 0.15 -0.05 0.00 0.00 0.00 0.00 17.79 18.12 1psb h ALA 9 CO 0.00 -0.60 -0.08 -0.07 0.00 0.00 0.00 179.25 178.51 1psb h LEU 10 N -0.18 -0.28 -0.04 0.00 3.38 0.19 0.13 115.31 118.50 1psb h LEU 10 Ca 0.02 0.08 0.03 0.00 0.09 0.00 0.00 57.88 58.10 1psb h LEU 10 Cb 0.20 0.17 -0.04 0.00 0.09 0.00 0.00 40.66 41.09 1psb h LEU 10 CO -0.07 -0.11 -0.16 0.40 0.09 0.00 0.00 178.44 178.59 1psb h ILE 11 N -0.04 0.59 0.25 1.22 2.04 -0.68 -0.61 117.51 120.28 1psb h ILE 11 Ca 0.12 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.96 1psb h ILE 11 Cb 0.21 0.59 0.00 0.00 -0.74 0.00 0.00 36.82 36.89 1psb h ILE 11 CO -0.26 0.00 -0.12 -0.78 0.00 0.00 0.00 178.15 176.99 1psb h ASP 12 N -0.25 -0.29 -0.02 1.72 3.58 -0.44 0.19 116.42 120.92 1psb h ASP 12 Ca 0.07 -0.10 0.02 0.00 0.42 0.00 0.00 57.03 57.44 1psb h ASP 12 Cb 0.34 0.07 -0.03 0.00 1.72 0.00 0.00 39.33 41.43 1psb h ASP 12 CO -0.19 -0.07 -0.12 0.58 -2.88 0.00 0.00 179.24 176.57 1psb h VAL 13 N -0.50 0.70 -0.05 2.25 2.07 -0.91 -0.41 116.25 119.41 1psb h VAL 13 Ca -0.03 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.52 1psb h VAL 13 Cb 0.37 0.70 -0.04 0.00 -1.52 0.00 0.00 31.29 30.81 1psb h VAL 13 CO 0.06 0.00 -0.15 0.15 0.02 0.00 0.00 177.57 177.65 1psb h PHE 14 N -0.19 -0.37 -0.12 1.57 3.04 -1.05 -2.55 116.94 117.27 1psb h PHE 14 Ca 0.05 0.02 0.04 0.00 3.98 0.00 0.00 57.97 62.06 1psb h PHE 14 Cb 0.25 0.17 -0.05 0.00 2.56 0.00 0.00 35.95 38.89 1psb h PHE 14 CO -0.19 -0.21 -0.19 1.25 -2.02 0.00 0.00 178.31 176.95 1psb h HIS 15 N -0.22 -0.50 -0.15 0.41 2.76 0.14 0.19 115.15 117.78 1psb h HIS 15 Ca 0.07 0.02 -0.02 0.00 -2.20 0.00 0.00 60.37 58.24 1psb h HIS 15 Cb 0.31 0.24 -0.01 0.00 1.55 0.00 0.00 27.41 29.50 1psb h HIS 15 CO -0.22 -0.27 0.03 1.96 -1.30 0.00 0.00 177.93 178.13 1psb h GLN 16 N -0.25 0.24 -0.51 5.26 1.08 -1.05 -0.52 115.11 119.37 1psb h GLN 16 Ca 0.09 -0.06 0.02 0.00 -1.45 0.00 0.00 58.65 57.26 1psb h GLN 16 Cb 0.39 -0.03 -0.03 0.00 -0.05 0.00 0.00 27.48 27.75 1psb h GLN 16 CO -0.26 0.40 0.30 1.88 -0.95 0.00 0.00 178.83 180.20 1psb h TYR 17 N 0.04 0.56 -0.06 2.96 -1.99 -1.19 0.48 116.97 117.77 1psb h TYR 17 Ca 0.05 0.02 0.02 0.00 2.00 0.00 0.00 58.73 60.81 1psb h TYR 17 Cb 0.27 -0.18 -0.00 0.00 2.00 0.00 0.00 36.73 38.82 1psb h TYR 17 CO 0.01 0.32 0.12 1.03 -0.00 0.00 0.00 178.16 179.63 1psb h SER 18 N 0.60 0.00 1.13 3.88 0.87 -0.42 -0.68 113.55 118.93 1psb h SER 18 Ca 0.20 0.00 -0.07 0.00 -1.23 0.00 0.00 61.79 60.69 1psb h SER 18 Cb 0.03 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 61.98 1psb h SER 18 CO -0.10 0.00 -0.34 1.23 -0.53 0.00 0.00 176.83 177.09 1psb h GLY 19 N 0.00 0.00 0.25 5.77 0.00 0.79 -1.29 103.07 108.59 1psb h GLY 19 Ca 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.35 1psb h GLY 19 CO -0.00 0.00 -0.05 3.21 0.00 0.00 0.00 176.54 179.70 1psb h ARG 20 N 0.00 -0.14 -3.03 4.80 3.08 -1.03 -3.43 114.38 114.64 1psb h ARG 20 Ca -0.00 0.01 -0.48 0.00 0.07 0.00 0.00 59.98 59.57 1psb h ARG 20 Cb 1.00 0.03 -0.41 0.00 0.08 0.00 0.00 29.97 30.67 1psb h ARG 20 CO 0.04 0.35 -0.76 -1.21 -1.07 0.00 0.00 179.97 177.33 1psb s GLU 21 N -2.99 0.14 0.00 0.04 2.02 -1.25 -5.05 118.70 111.61 1psb s GLU 21 Ca -0.12 -0.23 0.00 0.00 0.02 0.00 0.00 54.97 54.64 1psb s GLU 21 Cb -0.00 -1.69 0.00 0.00 0.10 0.00 0.00 34.13 32.54 1psb s GLU 21 CO 0.46 -0.76 0.00 0.41 0.02 0.00 0.00 175.26 175.40 1psb n GLY 22 N 5.25 0.35 2.74 -1.39 0.00 -1.23 -1.83 105.19 109.07 1psb n GLY 22 Ca -0.07 -1.25 -0.09 0.00 0.00 0.00 0.00 46.02 44.62 1psb n GLY 22 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1psb n ASP 23 N 0.00 -2.53 0.00 1.61 2.03 -0.80 -4.88 116.55 111.98 1psb n ASP 23 Ca 0.00 -3.55 0.00 0.00 0.52 0.00 0.00 54.79 51.76 1psb n ASP 23 Cb 0.00 1.89 0.00 0.00 -0.72 0.00 0.00 41.12 42.29 1psb n ASP 23 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1psb n LYS 24 N 0.81 0.00 0.00 -0.67 5.02 -0.55 -4.26 118.16 118.52 1psb n LYS 24 Ca 0.07 0.00 0.12 0.00 -2.02 0.00 0.00 58.31 56.48 1psb n LYS 24 Cb 0.68 -0.09 0.24 0.00 -0.02 0.00 0.00 35.03 35.84 1psb n LYS 24 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1psb n HIS 25 N 0.00 0.03 -3.68 2.13 8.25 -1.26 -4.31 115.22 116.38 1psb n HIS 25 Ca 0.00 0.01 -0.15 0.00 -0.26 0.00 0.00 57.72 57.32 1psb n HIS 25 Cb 0.00 -0.27 -0.14 0.00 1.12 0.00 0.00 29.99 30.69 1psb n HIS 25 CO 0.00 0.00 0.00 -1.59 0.64 0.00 0.00 176.34 175.39 1psb s LYS 26 N -3.01 0.10 -0.20 -0.41 -2.85 -1.26 -0.29 119.74 111.82 1psb s LYS 26 Ca 0.11 0.62 -0.24 0.00 -1.00 0.00 0.00 55.97 55.45 1psb s LYS 26 Cb 0.17 -0.15 -0.01 0.00 -2.06 0.00 0.00 37.83 35.78 1psb s LYS 26 CO 0.70 -0.27 0.79 -0.51 0.10 0.00 0.00 175.35 176.17 1psb s LEU 27 N 2.13 4.14 0.80 2.77 1.43 -0.13 -3.18 118.68 126.64 1psb s LEU 27 Ca -0.00 1.07 -0.11 0.00 -1.03 0.00 0.00 54.13 54.06 1psb s LEU 27 Cb -0.12 -3.16 0.07 0.00 0.03 0.00 0.00 46.19 43.02 1psb s LEU 27 CO -0.07 -0.41 1.09 -0.75 0.23 0.00 0.00 176.35 176.44 1psb s LYS 28 N 2.32 2.03 0.34 1.70 2.47 -0.76 -0.47 119.74 127.36 1psb s LYS 28 Ca 0.35 1.14 0.09 0.00 -1.56 0.00 0.00 55.97 55.99 1psb s LYS 28 Cb -0.16 -1.87 0.81 0.00 -1.46 0.00 0.00 37.83 35.15 1psb s LYS 28 CO 0.10 -1.80 1.81 1.57 0.16 0.00 0.00 175.35 177.20 1psb h LYS 29 N -1.24 0.68 -0.24 4.03 2.10 -1.66 0.26 116.57 120.49 1psb h LYS 29 Ca -0.44 -0.04 0.05 0.00 -2.00 0.00 0.00 60.65 58.21 1psb h LYS 29 Cb 1.24 -0.15 -0.05 0.00 -0.90 0.00 0.00 32.23 32.37 1psb h LYS 29 CO 0.51 0.45 -0.06 0.66 -2.00 0.00 0.00 179.45 179.00 1psb h SER 30 N 0.70 -0.24 -0.29 7.07 4.64 -1.92 0.65 113.55 124.16 1psb h SER 30 Ca 0.53 0.07 -0.14 0.00 -0.47 0.00 0.00 61.79 61.78 1psb h SER 30 Cb 0.91 0.16 -0.00 0.00 -0.31 0.00 0.00 62.40 63.15 1psb h SER 30 CO -0.30 -0.09 -0.38 -0.33 -0.87 0.00 0.00 176.83 174.86 1psb h GLU 31 N -0.01 0.77 -0.27 4.77 4.39 -0.91 -0.38 114.58 122.94 1psb h GLU 31 Ca 0.12 -0.44 0.01 0.00 0.34 0.00 0.00 59.36 59.38 1psb h GLU 31 Cb 0.19 0.03 -0.02 0.00 -0.10 0.00 0.00 28.75 28.85 1psb h GLU 31 CO -0.25 1.07 0.16 1.25 -1.16 0.00 0.00 179.01 180.08 1psb h LEU 32 N 0.53 0.27 0.19 1.33 7.12 -0.67 0.21 115.31 124.29 1psb h LEU 32 Ca 0.03 0.00 0.01 0.00 0.13 0.00 0.00 57.88 58.06 1psb h LEU 32 Cb 0.98 -0.06 -0.03 0.00 -0.53 0.00 0.00 40.66 41.01 1psb h LEU 32 CO 0.09 0.20 -0.34 0.50 -0.13 0.00 0.00 178.44 178.76 1psb h LYS 33 N 0.34 -0.59 0.13 1.25 3.64 -0.78 -0.22 116.57 120.33 1psb h LYS 33 Ca 0.11 0.04 -0.00 0.00 -1.27 0.00 0.00 60.65 59.52 1psb h LYS 33 Cb -0.01 0.13 -0.00 0.00 -0.41 0.00 0.00 32.23 31.94 1psb h LYS 33 CO -0.05 -0.40 -0.07 1.49 -2.27 0.00 0.00 179.45 178.16 1psb h GLU 34 N -0.62 -0.19 -0.40 1.90 4.81 -0.80 -0.48 114.58 118.81 1psb h GLU 34 Ca 0.01 0.01 0.08 0.00 -0.13 0.00 0.00 59.36 59.34 1psb h GLU 34 Cb 0.61 0.04 -0.09 0.00 0.63 0.00 0.00 28.75 29.94 1psb h GLU 34 CO -0.16 -0.12 -0.31 1.25 -0.73 0.00 0.00 179.01 178.94 1psb h LEU 35 N -0.19 -1.03 0.49 1.64 7.12 -0.46 0.30 115.31 123.18 1psb h LEU 35 Ca -0.01 0.19 -0.02 0.00 0.13 0.00 0.00 57.88 58.16 1psb h LEU 35 Cb 0.16 0.49 -0.00 0.00 -0.53 0.00 0.00 40.66 40.77 1psb h LEU 35 CO 0.02 -0.31 -0.28 0.40 -0.13 0.00 0.00 178.44 178.13 1psb h ILE 36 N -0.24 0.42 -0.40 4.05 2.04 -0.63 0.16 117.51 122.90 1psb h ILE 36 Ca 0.18 0.00 0.08 0.00 1.00 0.00 0.00 64.86 66.12 1psb h ILE 36 Cb 0.53 0.42 -0.07 0.00 -0.74 0.00 0.00 36.82 36.95 1psb h ILE 36 CO -0.53 0.00 -0.07 0.78 0.00 0.00 0.00 178.15 178.33 1psb h ASN 37 N -0.73 -0.31 0.05 1.72 2.35 -0.65 0.97 115.58 118.98 1psb h ASN 37 Ca -0.06 0.11 -0.27 0.00 -0.55 0.00 0.00 56.30 55.53 1psb h ASN 37 Cb 0.59 0.22 0.02 0.00 0.05 0.00 0.00 38.32 39.20 1psb h ASN 37 CO 0.07 -0.11 -1.08 -1.13 -1.65 0.00 0.00 177.43 173.53 1psb h ASN 38 N 0.03 0.89 0.00 5.81 -0.73 -0.27 -3.36 115.58 117.96 1psb h ASN 38 Ca 0.20 -0.74 -0.08 0.00 1.87 0.00 0.00 56.30 57.55 1psb h ASN 38 Cb 0.29 -0.27 -0.02 0.00 0.27 0.00 0.00 38.32 38.59 1psb h ASN 38 CO -0.39 1.54 -1.31 -0.62 -0.37 0.00 0.00 177.43 176.28 1psb n GLU 39 N -3.84 1.53 -0.19 6.67 -0.58 0.54 -4.65 120.64 120.13 1psb n GLU 39 Ca -0.11 0.02 0.05 0.00 -0.42 0.00 0.00 57.16 56.69 1psb n GLU 39 Cb 0.90 -1.11 0.14 0.00 -0.57 0.00 0.00 31.44 30.80 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 -2.44 1.88 -0.35 -4.62 7.94 0.33 -4.63 117.00 115.10 1psb n LEU 40 Ca -0.09 -0.94 0.29 0.00 -1.11 0.00 0.00 56.01 54.16 1psb n LEU 40 Cb 0.62 -0.27 0.60 0.00 0.53 0.00 0.00 43.42 44.90 1psb n LEU 40 CO 0.07 0.41 1.25 0.28 -1.11 0.00 0.00 177.39 178.30 1psb h SER 41 N 1.79 0.30 0.71 1.96 0.02 -1.64 0.22 113.55 116.91 1psb h SER 41 Ca 0.00 0.07 -0.26 0.00 -0.84 0.00 0.00 61.79 60.76 1psb h SER 41 Cb 0.53 0.03 -0.02 0.00 0.14 0.00 0.00 62.40 63.09 1psb h SER 41 CO 0.03 0.01 -1.27 -0.74 -1.14 0.00 0.00 176.83 173.73 1psb h HIS 42 N 0.24 0.26 0.09 3.45 -0.00 -1.92 -3.38 115.15 113.88 1psb h HIS 42 Ca 0.64 -0.19 -0.25 0.00 -0.00 0.00 0.00 60.37 60.57 1psb h HIS 42 Cb 1.93 -0.01 -0.01 0.00 -0.00 0.00 0.00 27.41 29.33 1psb h HIS 42 CO -0.00 1.17 -1.27 0.74 -0.00 0.00 0.00 177.93 178.57 1psb h PHE 43 N 0.04 0.35 -4.34 5.26 -1.00 -1.06 -3.45 116.94 112.74 1psb h PHE 43 Ca -0.13 -0.26 -0.70 0.00 2.81 0.00 0.00 57.97 59.70 1psb h PHE 43 Cb 1.91 -0.01 -0.27 0.00 3.61 0.00 0.00 35.95 41.19 1psb h PHE 43 CO 0.03 1.50 -0.84 -0.51 -1.61 0.00 0.00 178.31 176.88 1psb s LEU 44 N -7.64 2.34 0.82 1.54 1.02 0.28 -5.14 118.68 111.90 1psb s LEU 44 Ca -0.21 -0.36 -0.11 0.00 0.02 0.00 0.00 54.13 53.47 1psb s LEU 44 Cb 0.04 -1.43 0.08 0.00 0.02 0.00 0.00 46.19 44.90 1psb s LEU 44 CO 0.74 0.33 1.09 -1.83 0.02 0.00 0.00 176.35 176.70 1psb s GLU 45 N -0.64 1.90 0.67 1.70 -1.05 -1.26 -3.78 118.70 116.23 1psb s GLU 45 Ca 0.10 0.78 -0.17 0.00 -0.15 0.00 0.00 54.97 55.53 1psb s GLU 45 Cb -0.10 -1.89 -0.03 0.00 -0.44 0.00 0.00 34.13 31.67 1psb s GLU 45 CO -0.00 -1.79 0.88 -0.85 0.95 0.00 0.00 175.26 174.46 1psb n GLU 46 N -3.57 0.63 -3.75 -4.83 0.28 -1.26 -4.90 120.64 103.24 1psb n GLU 46 Ca 0.07 0.26 -0.30 0.00 -0.16 0.00 0.00 57.16 57.04 1psb n GLU 46 Cb 0.55 -2.12 -0.14 0.00 1.43 0.00 0.00 31.44 31.16 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 -1.70 1.30 0.20 3.84 1.01 -1.26 -4.92 121.20 119.67 1psb s ILE 47 Ca 0.74 -2.10 0.09 0.00 0.00 0.00 0.00 60.65 59.38 1psb s ILE 47 Cb -0.38 -1.94 -0.09 0.00 0.01 0.00 0.00 42.46 40.06 1psb s ILE 47 CO 0.50 -0.78 1.49 0.07 0.00 0.00 0.00 174.94 176.21 1psb h LYS 48 N 7.33 0.00 -5.51 2.79 2.10 -1.98 -3.44 116.57 117.86 1psb h LYS 48 Ca -0.06 0.00 -0.23 0.00 -2.00 0.00 0.00 60.65 58.36 1psb h LYS 48 Cb 0.97 0.00 -0.03 0.00 -0.90 0.00 0.00 32.23 32.27 1psb h LYS 48 CO 0.48 0.76 0.65 -1.21 -2.00 0.00 0.00 179.45 178.13 1psb s GLU 49 N -3.25 2.22 0.60 0.07 0.41 -1.26 -4.78 118.70 112.71 1psb s GLU 49 Ca -0.00 -0.47 0.28 0.00 -0.41 0.00 0.00 54.97 54.37 1psb s GLU 49 Cb 0.12 -5.07 1.41 0.00 -1.78 0.00 0.00 34.13 28.80 1psb s GLU 49 CO 0.78 -4.00 1.81 1.96 -0.49 0.00 0.00 175.26 175.33 1psb h GLN 50 N 11.04 0.00 -0.14 1.61 1.08 -2.00 0.25 115.11 126.95 1psb h GLN 50 Ca 0.11 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.30 1psb h GLN 50 Cb 0.98 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.41 1psb h GLN 50 CO 1.16 0.00 0.05 0.93 -0.95 0.00 0.00 178.83 180.02 1psb h GLU 51 N 0.00 0.21 -0.03 1.46 5.08 -1.99 -3.01 114.58 116.30 1psb h GLU 51 Ca 0.22 -0.04 -0.19 0.00 -1.00 0.00 0.00 59.36 58.35 1psb h GLU 51 Cb 1.35 -0.03 0.01 0.00 0.50 0.00 0.00 28.75 30.59 1psb h GLU 51 CO -0.00 0.33 -0.71 0.28 -1.00 0.00 0.00 179.01 177.90 1psb h VAL 52 N 0.05 1.37 -0.61 3.13 2.07 -0.92 0.54 116.25 121.88 1psb h VAL 52 Ca 0.05 -2.07 0.08 0.00 0.82 0.00 0.00 66.70 65.57 1psb h VAL 52 Cb 0.20 2.43 -0.06 0.00 -1.52 0.00 0.00 31.29 32.34 1psb h VAL 52 CO -0.00 0.62 0.27 -0.37 0.02 0.00 0.00 177.57 178.11 1psb h VAL 53 N 0.11 0.84 -0.58 2.57 -1.51 -1.55 0.13 116.25 116.27 1psb h VAL 53 Ca -0.08 -0.17 0.01 0.00 -1.23 0.00 0.00 66.70 65.23 1psb h VAL 53 Cb 1.39 0.31 -0.03 0.00 -2.13 0.00 0.00 31.29 30.83 1psb h VAL 53 CO 0.14 0.09 0.37 -0.78 -1.23 0.00 0.00 177.57 176.17 1psb h ASP 54 N 0.49 0.64 0.12 4.19 3.58 -1.38 -1.21 116.42 122.86 1psb h ASP 54 Ca 0.30 -0.01 -0.01 0.00 0.42 0.00 0.00 57.03 57.73 1psb h ASP 54 Cb 0.31 -0.15 0.00 0.00 1.72 0.00 0.00 39.33 41.21 1psb h ASP 54 CO -0.26 0.46 -0.06 0.50 -2.88 0.00 0.00 179.24 177.00 1psb h LYS 55 N 0.76 -0.16 -0.13 0.28 1.63 0.65 0.29 116.57 119.89 1psb h LYS 55 Ca 0.22 0.01 -0.09 0.00 -0.85 0.00 0.00 60.65 59.94 1psb h LYS 55 Cb -0.06 0.04 -0.01 0.00 -0.60 0.00 0.00 32.23 31.59 1psb h LYS 55 CO -0.06 -0.06 -0.32 -0.39 -3.45 0.00 0.00 179.45 175.17 1psb h VAL 56 N -0.22 1.27 0.24 2.00 -1.51 -0.72 0.32 116.25 117.63 1psb h VAL 56 Ca -0.02 -1.31 -0.01 0.00 -1.23 0.00 0.00 66.70 64.13 1psb h VAL 56 Cb 0.18 1.54 0.00 0.00 -2.13 0.00 0.00 31.29 30.88 1psb h VAL 56 CO 0.03 0.39 -0.12 -0.03 -1.23 0.00 0.00 177.57 176.62 1psb h MET 57 N 0.22 -0.31 -0.99 5.19 1.85 -1.10 -3.25 114.93 116.54 1psb h MET 57 Ca 0.03 0.02 0.15 0.00 -0.61 0.00 0.00 59.70 59.29 1psb h MET 57 Cb 0.69 0.07 -0.09 0.00 0.43 0.00 0.00 31.60 32.70 1psb h MET 57 CO 0.05 -0.03 0.62 1.49 -0.40 0.00 0.00 176.91 178.64 1psb h GLU 58 N -0.59 0.83 -0.95 0.39 4.81 0.15 0.54 114.58 119.75 1psb h GLU 58 Ca -0.03 -0.05 0.14 0.00 -0.13 0.00 0.00 59.36 59.29 1psb h GLU 58 Cb 0.43 -0.19 -0.08 0.00 0.63 0.00 0.00 28.75 29.54 1psb h GLU 58 CO 0.05 0.55 0.60 1.15 -0.73 0.00 0.00 179.01 180.64 1psb h THR 59 N 0.85 0.85 0.00 0.32 2.02 -0.98 -2.68 112.91 113.29 1psb h THR 59 Ca 0.53 -0.28 0.00 0.00 0.77 0.00 0.00 66.41 67.42 1psb h THR 59 Cb 0.71 -0.05 0.00 0.00 -1.74 0.00 0.00 68.15 67.07 1psb h THR 59 CO -0.30 0.15 -1.13 0.18 0.37 0.00 0.00 175.52 174.78 1psb n LEU 60 N -4.61 0.49 -4.31 2.58 4.77 0.56 -4.92 117.00 111.55 1psb n LEU 60 Ca 0.19 -0.32 -0.31 0.00 -0.03 0.00 0.00 56.01 55.54 1psb n LEU 60 Cb 0.44 0.00 -0.07 0.00 -2.33 0.00 0.00 43.42 41.45 1psb n LEU 60 CO 0.28 0.12 1.57 -0.67 -1.33 0.00 0.00 177.39 177.36 1psb n ASP 61 N -1.64 2.60 -0.24 -1.43 2.03 0.16 -4.76 116.55 113.27 1psb n ASP 61 Ca 0.01 -2.65 0.25 0.00 0.52 0.00 0.00 54.79 52.91 1psb n ASP 61 Cb 0.32 -1.53 0.62 0.00 -0.72 0.00 0.00 41.12 39.81 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 9.60 0.22 1.69 1.67 0.02 -1.88 -0.60 113.55 124.28 1psb h SER 62 Ca 0.24 0.03 0.00 0.00 -0.84 0.00 0.00 61.79 61.22 1psb h SER 62 Cb 0.87 -0.01 0.00 0.00 0.14 0.00 0.00 62.40 63.41 1psb h SER 62 CO 1.40 0.07 -0.13 -0.78 -1.14 0.00 0.00 176.83 176.25 1psb h ASP 63 N 0.21 0.00 -6.43 3.07 3.58 -1.90 -3.48 116.42 111.48 1psb h ASP 63 Ca 0.49 -0.01 -0.50 0.00 0.42 0.00 0.00 57.03 57.43 1psb h ASP 63 Cb 1.55 0.00 -0.08 0.00 1.72 0.00 0.00 39.33 42.52 1psb h ASP 63 CO -0.12 0.01 -0.78 0.61 -2.88 0.00 0.00 179.24 176.08 1psb n GLY 64 N 1.18 -0.47 0.12 -0.78 0.00 -0.23 -4.88 105.19 100.12 1psb n GLY 64 Ca 0.04 0.18 0.05 0.00 0.00 0.00 0.00 46.02 46.29 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 -2.79 2.32 -1.25 1.61 2.03 -1.26 -4.98 116.55 112.23 1psb n ASP 65 Ca 0.04 -2.56 -0.10 0.00 0.52 0.00 0.00 54.79 52.69 1psb n ASP 65 Cb 0.52 -0.24 0.00 0.00 -0.72 0.00 0.00 41.12 40.68 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 -0.87 0.01 3.33 0.27 0.00 -1.26 -5.00 105.19 101.66 1psb n GLY 66 Ca 0.09 -0.44 -0.19 0.00 0.00 0.00 0.00 46.02 45.49 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 -4.66 1.62 -0.06 1.61 4.04 -1.26 -1.70 118.70 118.29 1psb s GLU 67 Ca 0.04 -1.93 0.01 0.00 0.04 0.00 0.00 54.97 53.14 1psb s GLU 67 Cb -0.02 -0.04 0.02 0.00 0.02 0.00 0.00 34.13 34.11 1psb s GLU 67 CO 0.05 -0.48 -0.08 0.00 -1.84 0.00 0.00 175.26 172.91 1psb s ASP 69 N 0.88 5.32 0.30 0.00 -1.08 -1.26 -0.95 116.67 119.88 1psb s ASP 69 Ca -0.11 1.77 0.06 0.00 -0.52 0.00 0.00 52.55 53.76 1psb s ASP 69 Cb -0.15 -2.52 0.78 0.00 -1.46 0.00 0.00 42.92 39.57 1psb s ASP 69 CO 0.01 -1.48 1.74 0.15 0.52 0.00 0.00 175.17 176.11 1psb h PHE 70 N -0.30 0.95 -0.22 -5.34 3.57 -1.02 0.21 116.94 114.79 1psb h PHE 70 Ca -0.45 0.04 0.06 0.00 3.53 0.00 0.00 57.97 61.14 1psb h PHE 70 Cb 1.22 -0.27 -0.06 0.00 2.79 0.00 0.00 35.95 39.63 1psb h PHE 70 CO 0.59 0.11 -0.18 0.37 -2.23 0.00 0.00 178.31 176.97 1psb h GLN 71 N 0.61 -0.18 -0.60 1.11 4.15 -1.92 0.15 115.11 118.43 1psb h GLN 71 Ca 0.59 0.01 -0.05 0.00 0.77 0.00 0.00 58.65 59.97 1psb h GLN 71 Cb 1.04 0.04 -0.02 0.00 0.21 0.00 0.00 27.48 28.75 1psb h GLN 71 CO -0.45 -0.12 0.17 0.93 -1.93 0.00 0.00 178.83 177.43 1psb h GLU 72 N -0.18 0.95 -0.21 1.69 4.39 -1.04 0.25 114.58 120.42 1psb h GLU 72 Ca 0.13 -0.22 0.05 0.00 0.34 0.00 0.00 59.36 59.66 1psb h GLU 72 Cb 0.38 -0.13 -0.05 0.00 -0.10 0.00 0.00 28.75 28.84 1psb h GLU 72 CO -0.33 0.86 -0.11 0.35 -1.16 0.00 0.00 179.01 178.62 1psb h PHE 73 N 0.86 -0.27 -0.85 4.33 3.57 -0.61 0.12 116.94 124.10 1psb h PHE 73 Ca 0.19 0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.74 1psb h PHE 73 Cb 0.32 0.15 -0.05 0.00 2.79 0.00 0.00 35.95 39.16 1psb h PHE 73 CO 0.02 -0.17 0.55 0.52 -2.23 0.00 0.00 178.31 177.00 1psb h MET 74 N -0.09 1.04 -0.43 1.11 2.86 -0.16 0.13 114.93 119.39 1psb h MET 74 Ca 0.12 -0.06 0.01 0.00 -2.06 0.00 0.00 59.70 57.71 1psb h MET 74 Cb 0.27 -0.24 -0.03 0.00 0.06 0.00 0.00 31.60 31.67 1psb h MET 74 CO -0.27 0.69 0.27 0.00 1.06 0.00 0.00 176.91 178.66 1psb h ALA 75 N 1.35 0.55 0.16 6.32 0.00 -0.41 0.15 119.26 127.37 1psb h ALA 75 Ca 0.33 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.22 1psb h ALA 75 Cb -0.01 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 17.63 1psb h ALA 75 CO -0.11 -0.04 -0.10 0.35 0.00 0.00 0.00 179.25 179.35 1psb h PHE 76 N 0.54 -0.25 -0.81 0.00 3.57 -0.06 -2.16 116.94 117.77 1psb h PHE 76 Ca 0.17 -0.00 0.16 0.00 3.53 0.00 0.00 57.97 61.82 1psb h PHE 76 Cb -0.02 0.09 -0.10 0.00 2.79 0.00 0.00 35.95 38.71 1psb h PHE 76 CO -0.06 -0.16 0.36 0.28 -2.23 0.00 0.00 178.31 176.51 1psb h VAL 77 N -0.25 0.64 0.15 1.41 2.07 -0.54 -1.18 116.25 118.55 1psb h VAL 77 Ca -0.01 -0.17 0.01 0.00 0.82 0.00 0.00 66.70 67.35 1psb h VAL 77 Cb 0.21 0.11 -0.02 0.00 -1.52 0.00 0.00 31.29 30.07 1psb h VAL 77 CO 0.01 0.09 -0.19 0.00 0.02 0.00 0.00 177.57 177.50 1psb h ALA 78 N 1.58 -0.36 -0.39 1.67 0.00 -0.04 0.18 119.26 121.91 1psb h ALA 78 Ca 0.46 -0.04 -0.09 0.00 0.00 0.00 0.00 54.91 55.24 1psb h ALA 78 Cb 0.72 0.29 -0.01 0.00 0.00 0.00 0.00 17.79 18.79 1psb h ALA 78 CO -0.41 -0.73 -0.09 0.00 0.00 0.00 0.00 179.25 178.01 1psb h MET 79 N -0.39 0.75 -0.03 0.00 -0.00 -1.21 0.47 114.93 114.52 1psb h MET 79 Ca 0.01 -0.29 0.03 0.00 -0.00 0.00 0.00 59.70 59.45 1psb h MET 79 Cb 0.39 -0.04 -0.03 0.00 -0.00 0.00 0.00 31.60 31.92 1psb h MET 79 CO -0.08 0.89 -0.13 0.82 -0.00 0.00 0.00 176.91 178.41 1psb h ILE 80 N 0.56 0.68 -0.56 -0.10 1.08 -1.02 0.54 117.51 118.69 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 0.61 0.68 -0.03 0.00 -3.07 0.00 0.00 36.82 35.01 1psb h ILE 80 CO 0.04 0.00 0.36 0.74 -0.69 0.00 0.00 178.15 178.60 1psb h THR 81 N -0.20 1.12 -0.45 -0.27 2.02 -0.56 -0.99 112.91 113.58 1psb h THR 81 Ca 0.06 -0.25 0.03 0.00 0.77 0.00 0.00 66.41 67.01 1psb h THR 81 Cb 0.27 0.32 -0.03 0.00 -1.74 0.00 0.00 68.15 66.97 1psb h THR 81 CO -0.15 0.13 0.26 0.74 0.37 0.00 0.00 175.52 176.87 1psb h THR 82 N 0.73 1.02 -0.55 3.16 2.02 -0.34 0.39 112.91 119.35 1psb h THR 82 Ca 0.21 -0.18 0.06 0.00 0.77 0.00 0.00 66.41 67.28 1psb h THR 82 Cb -0.05 0.47 -0.05 0.00 -1.74 0.00 0.00 68.15 66.78 1psb h THR 82 CO -0.06 0.09 0.26 0.00 0.37 0.00 0.00 175.52 176.18 1psb h ALA 83 N 1.21 0.71 -0.31 6.16 0.00 -0.47 0.13 119.26 126.68 1psb h ALA 83 Ca 0.18 0.03 -0.05 0.00 0.00 0.00 0.00 54.91 55.08 1psb h ALA 83 Cb 0.04 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 1psb h ALA 83 CO -0.10 -0.10 -0.00 0.00 0.00 0.00 0.00 179.25 179.05 1psb h HIS 85 N 0.46 0.98 -0.27 0.00 6.17 0.10 0.14 115.15 122.74 1psb h HIS 85 Ca 0.10 -0.18 0.03 0.00 0.71 0.00 0.00 60.37 61.04 1psb h HIS 85 Cb 0.31 -0.25 -0.03 0.00 2.52 0.00 0.00 27.41 29.95 1psb h HIS 85 CO 0.01 0.92 0.08 0.93 0.71 0.00 0.00 177.93 180.58 1psb h GLU 86 N 0.76 0.19 -0.38 5.26 5.08 -0.35 -1.68 114.58 123.46 1psb h GLU 86 Ca 0.14 -0.01 0.08 0.00 -1.00 0.00 0.00 59.36 58.57 1psb h GLU 86 Cb 0.54 -0.04 -0.08 0.00 0.50 0.00 0.00 28.75 29.67 1psb h GLU 86 CO 0.03 0.12 -0.22 0.35 -1.00 0.00 0.00 179.01 178.30 1psb h PHE 87 N 0.19 -0.55 -0.03 4.33 3.57 -0.81 -2.48 116.94 121.16 1psb h PHE 87 Ca 0.12 0.05 0.01 0.00 3.53 0.00 0.00 57.97 61.68 1psb h PHE 87 Cb 0.10 0.30 -0.00 0.00 2.79 0.00 0.00 35.95 39.14 1psb h PHE 87 CO -0.14 -0.29 0.05 0.35 -2.23 0.00 0.00 178.31 176.04 1psb h PHE 88 N -0.15 0.00 -0.98 0.41 3.04 0.16 0.20 116.94 119.60 1psb h PHE 88 Ca 0.19 0.00 0.21 0.00 3.98 0.00 0.00 57.97 62.35 1psb h PHE 88 Cb 0.44 0.00 -0.09 0.00 2.56 0.00 0.00 35.95 38.86 1psb h PHE 88 CO -0.44 0.00 0.62 0.93 -2.02 0.00 0.00 178.31 177.40 1psb h GLU 89 N 0.00 0.54 -2.44 1.11 4.39 -0.88 -2.68 114.58 114.62 1psb h GLU 89 Ca 0.02 -0.03 -0.60 0.00 0.34 0.00 0.00 59.36 59.08 1psb h GLU 89 Cb 0.11 -0.12 -0.42 0.00 -0.10 0.00 0.00 28.75 28.22 1psb h GLU 89 CO -0.00 0.36 -0.65 1.58 -1.16 0.00 0.00 179.01 179.14 1psb n HIS 90 N -4.66 2.97 0.00 4.33 -0.00 0.69 -5.16 115.22 113.39 1psb n HIS 90 Ca 0.23 -4.11 0.00 0.00 0.46 0.00 0.00 57.72 54.30 1psb n HIS 90 Cb 0.69 -0.52 0.00 0.00 -0.12 0.00 0.00 29.99 30.04 1psb n HIS 90 CO 0.00 0.00 0.00 0.39 0.46 0.00 0.00 176.34 177.19