#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2h61 h GLU 2 N 0.00 0.14 -0.21 4.33 4.39 -2.05 0.32 114.58 121.50 2h61 h GLU 2 Ca 0.00 -0.01 -0.09 0.00 0.34 0.00 0.00 59.36 59.60 2h61 h GLU 2 Cb 0.00 -0.03 -0.00 0.00 -0.10 0.00 0.00 28.75 28.62 2h61 h GLU 2 CO 0.00 0.11 -0.21 1.25 -1.16 0.00 0.00 179.01 179.00 2h61 h LEU 3 N 0.14 0.54 -0.94 1.33 5.85 -2.06 -0.51 115.31 119.67 2h61 h LEU 3 Ca 0.04 -0.48 -0.06 0.00 0.84 0.00 0.00 57.88 58.22 2h61 h LEU 3 Cb 0.03 -0.15 -0.03 0.00 0.37 0.00 0.00 40.66 40.88 2h61 h LEU 3 CO -0.00 0.91 0.11 -0.33 -0.34 0.00 0.00 178.44 178.79 2h61 h GLU 4 N 0.18 0.89 -0.50 1.25 5.08 -1.87 -1.12 114.58 118.49 2h61 h GLU 4 Ca 0.03 -0.20 0.03 0.00 -1.00 0.00 0.00 59.36 58.22 2h61 h GLU 4 Cb 0.77 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 29.86 2h61 h GLU 4 CO 0.05 0.82 0.29 0.87 -1.00 0.00 0.00 179.01 180.04 2h61 h LYS 5 N 0.85 0.57 -0.43 2.33 1.57 -0.80 -2.19 116.57 118.46 2h61 h LYS 5 Ca 0.18 -0.03 0.06 0.00 -1.87 0.00 0.00 60.65 58.99 2h61 h LYS 5 Cb 0.35 -0.13 -0.05 0.00 0.08 0.00 0.00 32.23 32.48 2h61 h LYS 5 CO 0.00 0.37 0.13 0.00 -0.57 0.00 0.00 179.45 179.39 2h61 h ALA 6 N 1.23 0.51 -0.70 3.86 0.00 -0.56 -0.90 119.26 122.69 2h61 h ALA 6 Ca 0.20 0.07 -0.02 0.00 0.00 0.00 0.00 54.91 55.16 2h61 h ALA 6 Cb 0.03 0.06 -0.03 0.00 0.00 0.00 0.00 17.79 17.85 2h61 h ALA 6 CO -0.10 -0.27 0.34 0.52 0.00 0.00 0.00 179.25 179.75 2h61 h MET 7 N 0.28 0.99 -0.18 0.00 2.86 -0.85 -1.89 114.93 116.14 2h61 h MET 7 Ca 0.21 -0.13 -0.17 0.00 -2.06 0.00 0.00 59.70 57.54 2h61 h MET 7 Cb 0.22 -0.19 -0.00 0.00 0.06 0.00 0.00 31.60 31.69 2h61 h MET 7 CO -0.23 0.76 -0.60 0.28 1.06 0.00 0.00 176.91 178.18 2h61 h VAL 8 N 0.99 1.32 -0.59 -2.22 2.07 -1.04 -2.46 116.25 114.31 2h61 h VAL 8 Ca 0.24 -1.85 0.06 0.00 0.82 0.00 0.00 66.70 65.97 2h61 h VAL 8 Cb 0.09 1.82 -0.04 0.00 -1.52 0.00 0.00 31.29 31.64 2h61 h VAL 8 CO -0.03 0.58 0.39 0.00 0.02 0.00 0.00 177.57 178.53 2h61 h ALA 9 N 0.88 1.84 -0.04 1.67 0.00 -0.63 0.42 119.26 123.39 2h61 h ALA 9 Ca -0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 54.91 54.81 2h61 h ALA 9 Cb 1.17 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.82 2h61 h ALA 9 CO 0.12 0.06 -0.30 -0.07 0.00 0.00 0.00 179.25 179.06 2h61 h LEU 10 N 0.55 0.34 -0.82 0.00 3.38 -1.03 -1.16 115.31 116.57 2h61 h LEU 10 Ca 0.26 -0.68 0.13 0.00 0.09 0.00 0.00 57.88 57.68 2h61 h LEU 10 Cb 0.30 -0.10 -0.09 0.00 0.09 0.00 0.00 40.66 40.86 2h61 h LEU 10 CO -0.07 0.97 0.42 0.40 0.09 0.00 0.00 178.44 180.24 2h61 h ILE 11 N -0.26 0.77 -0.16 1.22 2.04 -1.10 -2.72 117.51 117.30 2h61 h ILE 11 Ca -0.02 -0.22 -0.01 0.00 1.00 0.00 0.00 64.86 65.61 2h61 h ILE 11 Cb 0.97 0.08 -0.01 0.00 -0.74 0.00 0.00 36.82 37.13 2h61 h ILE 11 CO 0.06 0.12 0.06 -0.78 0.00 0.00 0.00 178.15 177.61 2h61 h ASP 12 N 0.64 0.21 -0.26 1.72 3.58 -0.62 -2.36 116.42 119.32 2h61 h ASP 12 Ca 0.43 -0.16 -0.07 0.00 0.42 0.00 0.00 57.03 57.65 2h61 h ASP 12 Cb 0.56 -0.06 -0.01 0.00 1.72 0.00 0.00 39.33 41.54 2h61 h ASP 12 CO -0.33 0.32 -0.11 0.58 -2.88 0.00 0.00 179.24 176.81 2h61 h VAL 13 N 0.10 1.30 -0.65 2.25 2.07 -1.26 -1.91 116.25 118.15 2h61 h VAL 13 Ca 0.05 -1.19 0.13 0.00 0.82 0.00 0.00 66.70 66.52 2h61 h VAL 13 Cb 0.17 1.53 -0.09 0.00 -1.52 0.00 0.00 31.29 31.37 2h61 h VAL 13 CO -0.00 0.37 0.15 0.15 0.02 0.00 0.00 177.57 178.25 2h61 h PHE 14 N 0.26 0.23 0.00 1.57 3.57 -1.51 -1.85 116.94 119.21 2h61 h PHE 14 Ca 0.06 0.04 -0.08 0.00 3.53 0.00 0.00 57.97 61.52 2h61 h PHE 14 Cb 0.62 -0.00 -0.01 0.00 2.79 0.00 0.00 35.95 39.34 2h61 h PHE 14 CO 0.06 -0.05 -0.39 0.45 -2.23 0.00 0.00 178.31 176.15 2h61 h HIS 15 N 0.27 0.00 0.00 0.41 3.86 -1.08 0.15 115.15 118.75 2h61 h HIS 15 Ca 0.35 0.00 -0.09 0.00 -1.16 0.00 0.00 60.37 59.47 2h61 h HIS 15 Cb 0.55 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.01 2h61 h HIS 15 CO -0.26 0.39 -0.43 0.37 0.86 0.00 0.00 177.93 178.87 2h61 h GLN 16 N 0.00 0.00 0.08 2.45 4.15 -0.55 -2.18 115.11 119.05 2h61 h GLN 16 Ca -0.00 0.00 -0.35 0.00 0.77 0.00 0.00 58.65 59.07 2h61 h GLN 16 Cb 0.85 0.00 -0.03 0.00 0.21 0.00 0.00 27.48 28.51 2h61 h GLN 16 CO 0.05 0.43 -1.97 0.66 -1.93 0.00 0.00 178.83 176.06 2h61 n TYR 17 N -3.92 0.95 0.25 3.99 4.02 -0.89 -4.35 117.16 117.21 2h61 n TYR 17 Ca -0.01 0.24 0.12 0.00 -0.01 0.00 0.00 57.90 58.23 2h61 n TYR 17 Cb 0.47 -1.12 0.65 0.00 -0.02 0.00 0.00 39.34 39.32 2h61 n TYR 17 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 176.86 176.51 2h61 h SER 18 N -0.20 0.00 -0.09 7.72 4.64 -0.71 -2.17 113.55 122.73 2h61 h SER 18 Ca -0.45 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.87 2h61 h SER 18 Cb 1.86 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.95 2h61 h SER 18 CO -0.02 0.16 0.00 0.61 -0.87 0.00 0.00 176.83 176.70 2h61 n GLY 19 N -0.50 -0.27 0.16 -0.77 0.00 -0.82 -4.00 105.19 98.98 2h61 n GLY 19 Ca -0.01 -0.30 -0.17 0.00 0.00 0.00 0.00 46.02 45.54 2h61 n GLY 19 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 2h61 h ARG 20 N 1.29 0.48 -3.52 1.61 3.08 -1.61 -3.47 114.38 112.24 2h61 h ARG 20 Ca 0.00 -0.45 -0.09 0.00 0.07 0.00 0.00 59.98 59.51 2h61 h ARG 20 Cb 0.28 0.11 -0.16 0.00 0.08 0.00 0.00 29.97 30.29 2h61 h ARG 20 CO 0.00 1.09 -0.30 -1.21 -1.07 0.00 0.00 179.97 178.48 2h61 s GLU 21 N -3.45 0.82 3.88 0.04 2.02 -1.26 -5.11 118.70 115.64 2h61 s GLU 21 Ca -0.13 -0.69 0.00 0.00 0.02 0.00 0.00 54.97 54.17 2h61 s GLU 21 Cb 0.05 0.34 0.00 0.00 0.10 0.00 0.00 34.13 34.62 2h61 s GLU 21 CO 0.83 -0.26 0.00 0.41 0.02 0.00 0.00 175.26 176.26 2h61 n GLY 22 N 0.34 2.91 3.65 -1.39 0.00 -1.26 -4.24 105.19 105.20 2h61 n GLY 22 Ca -0.17 -0.10 -0.42 0.00 0.00 0.00 0.00 46.02 45.33 2h61 n GLY 22 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2h61 s ASP 23 N -4.00 6.40 0.00 1.61 -1.08 -1.26 -4.86 116.67 113.48 2h61 s ASP 23 Ca 0.00 2.33 0.28 0.00 -0.52 0.00 0.00 52.55 54.64 2h61 s ASP 23 Cb 0.00 -2.53 1.35 0.00 -1.46 0.00 0.00 42.92 40.28 2h61 s ASP 23 CO 0.00 -1.14 1.95 0.29 0.52 0.00 0.00 175.17 176.79 2h61 n LYS 24 N 7.57 0.27 -0.17 4.34 4.76 -1.26 -2.75 118.16 130.92 2h61 n LYS 24 Ca 0.20 0.02 0.12 0.00 -2.87 0.00 0.00 58.31 55.78 2h61 n LYS 24 Cb 0.42 -1.50 0.22 0.00 -1.84 0.00 0.00 35.03 32.33 2h61 n LYS 24 CO 0.00 0.00 0.00 0.72 -1.37 0.00 0.00 177.40 176.75 2h61 n HIS 25 N -1.35 0.44 -4.13 2.13 8.25 -1.26 -3.43 115.22 115.87 2h61 n HIS 25 Ca 0.11 -0.22 -0.12 0.00 -0.26 0.00 0.00 57.72 57.23 2h61 n HIS 25 Cb 0.26 0.00 -0.11 0.00 1.12 0.00 0.00 29.99 31.26 2h61 n HIS 25 CO 0.00 0.00 0.00 0.15 0.64 0.00 0.00 176.34 177.13 2h61 s LYS 26 N -1.56 0.73 -0.33 -0.41 1.02 -1.11 -4.35 119.74 113.73 2h61 s LYS 26 Ca 0.38 -1.10 -0.15 0.00 0.02 0.00 0.00 55.97 55.12 2h61 s LYS 26 Cb 0.22 -0.30 -0.02 0.00 -0.52 0.00 0.00 37.83 37.21 2h61 s LYS 26 CO 0.31 0.03 0.38 -0.51 -0.92 0.00 0.00 175.35 174.64 2h61 s LEU 27 N -2.41 4.35 0.89 3.17 1.43 0.97 -4.52 118.68 122.57 2h61 s LEU 27 Ca 0.03 -0.11 -0.14 0.00 -1.03 0.00 0.00 54.13 52.88 2h61 s LEU 27 Cb -0.02 -2.38 0.14 0.00 0.03 0.00 0.00 46.19 43.96 2h61 s LEU 27 CO -0.02 -0.33 1.23 -1.59 0.23 0.00 0.00 176.35 175.87 2h61 s LYS 28 N 2.08 1.26 0.18 1.70 -2.85 -1.26 -1.18 119.74 119.67 2h61 s LYS 28 Ca 0.13 -0.08 -0.12 0.00 -1.00 0.00 0.00 55.97 54.90 2h61 s LYS 28 Cb -0.16 -1.89 0.09 0.00 -2.06 0.00 0.00 37.83 33.82 2h61 s LYS 28 CO 0.12 -2.05 1.81 0.87 0.10 0.00 0.00 175.35 176.20 2h61 h LYS 29 N -1.38 0.85 -0.80 1.78 1.57 -1.98 0.11 116.57 116.72 2h61 h LYS 29 Ca -0.46 -0.09 0.02 0.00 -1.87 0.00 0.00 60.65 58.25 2h61 h LYS 29 Cb 1.29 -0.17 -0.04 0.00 0.08 0.00 0.00 32.23 33.39 2h61 h LYS 29 CO 0.54 0.63 0.52 0.66 -0.57 0.00 0.00 179.45 181.23 2h61 h SER 30 N 0.84 0.88 -0.32 0.86 4.64 -1.99 0.05 113.55 118.51 2h61 h SER 30 Ca 0.22 -0.01 -0.14 0.00 -0.47 0.00 0.00 61.79 61.39 2h61 h SER 30 Cb 0.01 -0.21 -0.00 0.00 -0.31 0.00 0.00 62.40 61.88 2h61 h SER 30 CO -0.04 0.63 -0.34 -0.33 -0.87 0.00 0.00 176.83 175.88 2h61 h GLU 31 N 1.04 0.80 -0.71 4.77 5.08 -1.69 -2.01 114.58 121.87 2h61 h GLU 31 Ca 0.30 -0.43 -0.05 0.00 -1.00 0.00 0.00 59.36 58.19 2h61 h GLU 31 Cb -0.06 0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.17 2h61 h GLU 31 CO -0.09 1.06 0.26 1.25 -1.00 0.00 0.00 179.01 180.50 2h61 h LEU 32 N 0.57 1.00 -0.40 1.33 5.85 -0.49 0.21 115.31 123.37 2h61 h LEU 32 Ca 0.05 -0.18 0.01 0.00 0.84 0.00 0.00 57.88 58.60 2h61 h LEU 32 Cb 0.92 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.67 2h61 h LEU 32 CO 0.08 0.91 0.25 0.50 -0.34 0.00 0.00 178.44 179.84 2h61 h LYS 33 N 1.02 0.48 -0.63 1.25 3.64 -0.97 -0.22 116.57 121.15 2h61 h LYS 33 Ca 0.23 -0.03 -0.07 0.00 -1.27 0.00 0.00 60.65 59.52 2h61 h LYS 33 Cb 0.24 -0.11 -0.03 0.00 -0.41 0.00 0.00 32.23 31.93 2h61 h LYS 33 CO -0.02 0.32 0.12 0.93 -2.27 0.00 0.00 179.45 178.54 2h61 h GLU 34 N 0.50 1.01 0.07 1.90 5.08 -1.00 0.33 114.58 122.48 2h61 h GLU 34 Ca 0.16 -0.24 -0.00 0.00 -1.00 0.00 0.00 59.36 58.27 2h61 h GLU 34 Cb -0.01 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.11 2h61 h GLU 34 CO -0.06 0.92 -0.04 1.25 -1.00 0.00 0.00 179.01 180.08 2h61 h LEU 35 N 0.96 -0.08 -0.40 1.33 6.46 -0.50 -0.58 115.31 122.50 2h61 h LEU 35 Ca 0.20 -0.18 0.05 0.00 -0.12 0.00 0.00 57.88 57.83 2h61 h LEU 35 Cb 0.38 0.02 -0.04 0.00 -0.73 0.00 0.00 40.66 40.29 2h61 h LEU 35 CO 0.01 0.13 0.14 0.40 -0.62 0.00 0.00 178.44 178.50 2h61 h ILE 36 N -0.29 0.89 -0.09 4.05 2.04 -0.83 0.22 117.51 123.49 2h61 h ILE 36 Ca -0.01 -0.11 -0.12 0.00 1.00 0.00 0.00 64.86 65.63 2h61 h ILE 36 Cb 0.25 0.55 -0.01 0.00 -0.74 0.00 0.00 36.82 36.87 2h61 h ILE 36 CO 0.02 0.06 -0.47 0.78 0.00 0.00 0.00 178.15 178.54 2h61 h ASN 37 N 0.31 0.25 0.14 1.72 -0.26 -0.79 -1.80 115.58 115.13 2h61 h ASN 37 Ca 0.18 -0.11 -0.29 0.00 -0.56 0.00 0.00 56.30 55.52 2h61 h ASN 37 Cb 0.16 -0.07 -0.05 0.00 -1.06 0.00 0.00 38.32 37.30 2h61 h ASN 37 CO -0.18 0.68 -2.15 0.59 -1.06 0.00 0.00 177.43 175.31 2h61 n ASN 38 N -3.98 0.20 -0.00 5.81 3.02 -0.24 -4.23 115.26 115.85 2h61 n ASN 38 Ca -0.02 0.09 0.04 0.00 -0.03 0.00 0.00 54.58 54.67 2h61 n ASN 38 Cb 0.52 0.91 -0.05 0.00 -0.61 0.00 0.00 39.78 40.55 2h61 n ASN 38 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 2h61 n GLU 39 N -2.74 3.58 -0.83 3.52 -0.58 0.77 -4.58 120.64 119.80 2h61 n GLU 39 Ca -0.25 -0.01 0.06 0.00 -0.42 0.00 0.00 57.16 56.54 2h61 n GLU 39 Cb 1.03 -0.94 0.15 0.00 -0.57 0.00 0.00 31.44 31.11 2h61 n GLU 39 CO 0.00 0.00 0.00 1.28 -0.48 0.00 0.00 177.13 177.93 2h61 n LEU 40 N -1.30 2.20 0.27 -4.62 4.77 -0.68 -4.82 117.00 112.82 2h61 n LEU 40 Ca 0.01 -3.33 0.18 0.00 -0.03 0.00 0.00 56.01 52.84 2h61 n LEU 40 Cb 0.14 -0.38 0.85 0.00 -2.33 0.00 0.00 43.42 41.71 2h61 n LEU 40 CO 0.17 1.13 1.03 0.77 -1.33 0.00 0.00 177.39 179.16 2h61 h SER 41 N 0.96 0.00 0.00 -1.43 4.64 -1.73 0.33 113.55 116.32 2h61 h SER 41 Ca -0.06 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.26 2h61 h SER 41 Cb 1.25 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.34 2h61 h SER 41 CO 0.03 0.00 -1.34 1.41 -0.87 0.00 0.00 176.83 176.06 2h61 n HIS 42 N -2.89 0.00 -0.08 4.77 8.25 -1.26 -4.44 115.22 119.57 2h61 n HIS 42 Ca -0.01 0.00 -0.06 0.00 -0.26 0.00 0.00 57.72 57.39 2h61 n HIS 42 Cb 0.18 -0.21 -0.15 0.00 1.12 0.00 0.00 29.99 30.94 2h61 n HIS 42 CO 0.00 0.00 0.00 1.19 0.64 0.00 0.00 176.34 178.17 2h61 n PHE 43 N -1.78 0.00 -4.33 4.41 3.72 -0.86 -5.04 117.46 113.59 2h61 n PHE 43 Ca 0.00 0.00 -0.21 0.00 -0.05 0.00 0.00 57.45 57.19 2h61 n PHE 43 Cb 0.38 -0.83 -0.13 0.00 -0.94 0.00 0.00 39.48 37.96 2h61 n PHE 43 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 176.76 176.20 2h61 s LEU 44 N -5.19 2.23 0.37 4.37 1.43 0.11 -5.10 118.68 116.90 2h61 s LEU 44 Ca -0.09 -0.56 -0.27 0.00 -1.03 0.00 0.00 54.13 52.18 2h61 s LEU 44 Cb 0.07 -0.68 -0.10 0.00 0.03 0.00 0.00 46.19 45.51 2h61 s LEU 44 CO 0.76 0.02 1.35 -1.61 0.23 0.00 0.00 176.35 177.10 2h61 s GLU 45 N -1.47 4.14 0.38 1.70 2.02 -1.26 -4.53 118.70 119.69 2h61 s GLU 45 Ca 0.02 2.28 -0.28 0.00 0.02 0.00 0.00 54.97 57.01 2h61 s GLU 45 Cb -0.09 -2.92 -0.11 0.00 0.10 0.00 0.00 34.13 31.11 2h61 s GLU 45 CO 0.02 -0.39 1.48 -2.00 0.02 0.00 0.00 175.26 174.39 2h61 s GLU 46 N -2.04 4.07 -0.13 1.61 2.12 -1.26 -4.97 118.70 118.11 2h61 s GLU 46 Ca 0.53 2.56 -0.25 0.00 0.36 0.00 0.00 54.97 58.18 2h61 s GLU 46 Cb -0.41 -2.94 -0.02 0.00 0.26 0.00 0.00 34.13 31.02 2h61 s GLU 46 CO 0.54 -0.56 0.79 0.42 -0.54 0.00 0.00 175.26 175.91 2h61 s ILE 47 N -1.13 4.93 0.00 -3.70 1.01 -1.26 -4.87 121.20 116.19 2h61 s ILE 47 Ca 0.53 1.58 0.00 0.00 0.00 0.00 0.00 60.65 62.76 2h61 s ILE 47 Cb -0.46 -4.11 0.00 0.00 0.01 0.00 0.00 42.46 37.90 2h61 s ILE 47 CO 0.63 0.10 0.18 0.29 0.00 0.00 0.00 174.94 176.13 2h61 n LYS 48 N 4.75 0.47 -4.68 2.79 5.02 -1.26 -5.00 118.16 120.25 2h61 n LYS 48 Ca 0.03 -0.18 -0.26 0.00 -2.02 0.00 0.00 58.31 55.88 2h61 n LYS 48 Cb 0.50 -0.61 -0.17 0.00 -0.02 0.00 0.00 35.03 34.73 2h61 n LYS 48 CO 0.00 0.00 0.00 -1.21 -0.52 0.00 0.00 177.40 175.67 2h61 s GLU 49 N -0.12 2.00 0.41 1.97 2.02 -1.26 -5.03 118.70 118.69 2h61 s GLU 49 Ca 0.00 -0.51 0.12 0.00 0.02 0.00 0.00 54.97 54.60 2h61 s GLU 49 Cb 0.00 -1.62 0.94 0.00 0.10 0.00 0.00 34.13 33.55 2h61 s GLU 49 CO 0.00 0.04 1.95 0.37 0.02 0.00 0.00 175.26 177.65 2h61 h GLN 50 N 6.98 0.51 0.00 1.61 5.75 -2.00 -0.52 115.11 127.44 2h61 h GLN 50 Ca -0.29 -0.03 -0.07 0.00 -0.15 0.00 0.00 58.65 58.11 2h61 h GLN 50 Cb 1.20 -0.11 -0.01 0.00 1.07 0.00 0.00 27.48 29.62 2h61 h GLN 50 CO 0.47 0.34 -0.36 1.49 -2.65 0.00 0.00 178.83 178.12 2h61 h GLU 51 N 0.52 0.00 -0.25 1.69 4.81 -1.99 -0.97 114.58 118.39 2h61 h GLU 51 Ca 0.32 0.00 -0.09 0.00 -0.13 0.00 0.00 59.36 59.45 2h61 h GLU 51 Cb 0.55 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.92 2h61 h GLU 51 CO -0.10 0.36 -0.21 0.28 -0.73 0.00 0.00 179.01 178.60 2h61 h VAL 52 N 0.00 1.31 -0.02 0.32 2.07 -1.52 -1.38 116.25 117.03 2h61 h VAL 52 Ca -0.00 -1.36 0.03 0.00 0.82 0.00 0.00 66.70 66.19 2h61 h VAL 52 Cb 0.64 1.63 -0.04 0.00 -1.52 0.00 0.00 31.29 32.00 2h61 h VAL 52 CO 0.05 0.43 -0.22 0.58 0.02 0.00 0.00 177.57 178.42 2h61 h VAL 53 N 0.31 0.48 -0.62 2.57 2.07 -1.35 -2.05 116.25 117.64 2h61 h VAL 53 Ca 0.04 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.62 2h61 h VAL 53 Cb 0.76 0.48 -0.05 0.00 -1.52 0.00 0.00 31.29 30.95 2h61 h VAL 53 CO 0.05 0.00 0.34 0.44 0.02 0.00 0.00 177.57 178.42 2h61 h ASP 54 N -0.34 0.49 -0.65 0.57 3.32 -0.97 -1.00 116.42 117.85 2h61 h ASP 54 Ca 0.07 0.03 -0.03 0.00 0.02 0.00 0.00 57.03 57.12 2h61 h ASP 54 Cb 0.43 -0.06 -0.03 0.00 0.22 0.00 0.00 39.33 39.89 2h61 h ASP 54 CO -0.22 0.32 0.27 0.50 -1.72 0.00 0.00 179.24 178.40 2h61 h LYS 55 N 0.63 0.96 0.12 3.56 1.63 -1.14 -0.48 116.57 121.85 2h61 h LYS 55 Ca 0.28 -0.17 -0.01 0.00 -0.85 0.00 0.00 60.65 59.91 2h61 h LYS 55 Cb 0.18 -0.16 0.00 0.00 -0.60 0.00 0.00 32.23 31.65 2h61 h LYS 55 CO -0.18 0.80 -0.06 0.28 -3.45 0.00 0.00 179.45 176.84 2h61 h VAL 56 N 0.91 1.00 -0.81 2.00 2.07 -0.55 -2.06 116.25 118.81 2h61 h VAL 56 Ca 0.22 -0.48 0.04 0.00 0.82 0.00 0.00 66.70 67.31 2h61 h VAL 56 Cb 0.18 1.30 -0.05 0.00 -1.52 0.00 0.00 31.29 31.20 2h61 h VAL 56 CO -0.02 0.11 0.51 -0.03 0.02 0.00 0.00 177.57 178.17 2h61 h MET 57 N -0.38 0.94 -0.77 1.57 1.85 -1.18 -1.49 114.93 115.47 2h61 h MET 57 Ca -0.02 -0.06 -0.01 0.00 -0.61 0.00 0.00 59.70 59.01 2h61 h MET 57 Cb 0.31 -0.21 -0.04 0.00 0.43 0.00 0.00 31.60 32.09 2h61 h MET 57 CO 0.03 0.62 0.45 1.05 -0.40 0.00 0.00 176.91 178.67 2h61 h GLU 58 N 0.97 1.04 -0.58 0.39 4.11 -0.95 0.13 114.58 119.69 2h61 h GLU 58 Ca 0.34 -0.09 -0.04 0.00 0.07 0.00 0.00 59.36 59.63 2h61 h GLU 58 Cb 0.07 -0.22 -0.03 0.00 0.50 0.00 0.00 28.75 29.08 2h61 h GLU 58 CO -0.14 0.74 0.20 1.15 0.07 0.00 0.00 179.01 181.03 2h61 h THR 59 N 1.06 1.22 0.02 -1.06 2.02 -0.60 -3.25 112.91 112.31 2h61 h THR 59 Ca 0.27 -0.71 -0.29 0.00 0.77 0.00 0.00 66.41 66.46 2h61 h THR 59 Cb -0.03 0.55 -0.04 0.00 -1.74 0.00 0.00 68.15 66.89 2h61 h THR 59 CO -0.05 0.28 -1.61 -0.07 0.37 0.00 0.00 175.52 174.43 2h61 h LEU 60 N 0.84 0.05 -8.40 2.58 3.38 -0.38 -3.45 115.31 109.93 2h61 h LEU 60 Ca 0.20 -0.10 -0.58 0.00 0.09 0.00 0.00 57.88 57.48 2h61 h LEU 60 Cb 0.21 -0.02 -0.11 0.00 0.09 0.00 0.00 40.66 40.84 2h61 h LEU 60 CO -0.01 1.09 0.79 -0.62 0.09 0.00 0.00 178.44 179.78 2h61 s ASP 61 N -6.30 6.25 -0.00 -0.43 2.15 -0.06 -4.82 116.67 113.47 2h61 s ASP 61 Ca -0.05 -0.48 0.21 0.00 0.43 0.00 0.00 52.55 52.66 2h61 s ASP 61 Cb 0.08 -2.49 -0.16 0.00 -0.30 0.00 0.00 42.92 40.05 2h61 s ASP 61 CO 0.82 -1.54 0.94 0.59 -0.17 0.00 0.00 175.17 175.82 2h61 n ASN 62 N 8.34 0.93 -0.54 -0.34 3.02 -1.26 -4.14 115.26 121.26 2h61 n ASN 62 Ca 0.02 -0.90 0.05 0.00 -0.03 0.00 0.00 54.58 53.72 2h61 n ASN 62 Cb 0.48 0.94 0.13 0.00 -0.61 0.00 0.00 39.78 40.72 2h61 n ASN 62 CO 0.00 0.00 0.00 -0.90 -2.62 0.00 0.00 177.26 173.74 2h61 n ASP 63 N -1.52 2.74 -0.96 6.41 3.85 -1.26 -5.01 116.55 120.80 2h61 n ASP 63 Ca 0.04 -1.96 -0.13 0.00 -0.71 0.00 0.00 54.79 52.03 2h61 n ASP 63 Cb 0.34 -0.19 -0.05 0.00 -1.35 0.00 0.00 41.12 39.86 2h61 n ASP 63 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 2h61 n GLY 64 N 0.39 1.33 0.21 6.12 0.00 -1.26 -4.86 105.19 107.13 2h61 n GLY 64 Ca 0.10 -0.35 0.15 0.00 0.00 0.00 0.00 46.02 45.92 2h61 n GLY 64 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2h61 n ASP 65 N -0.26 0.67 0.00 1.61 5.75 -1.26 -4.90 116.55 118.16 2h61 n ASP 65 Ca -0.13 -1.24 0.00 0.00 -0.01 0.00 0.00 54.79 53.41 2h61 n ASP 65 Cb 0.44 -0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.53 2h61 n ASP 65 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 2h61 n GLY 66 N 1.07 0.52 3.51 6.12 0.00 -1.26 -4.99 105.19 110.15 2h61 n GLY 66 Ca 0.21 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.99 2h61 n GLY 66 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2h61 s GLU 67 N -0.28 1.82 -0.36 1.61 2.02 -1.26 -4.71 118.70 117.53 2h61 s GLU 67 Ca 0.00 -2.07 -0.03 0.00 0.02 0.00 0.00 54.97 52.89 2h61 s GLU 67 Cb 0.00 -0.88 0.08 0.00 0.10 0.00 0.00 34.13 33.42 2h61 s GLU 67 CO 0.00 -0.30 0.13 0.00 0.02 0.00 0.00 175.26 175.11 2h61 n ASP 69 N 4.66 -0.68 -0.15 0.00 5.68 -1.26 -0.02 116.55 124.77 2h61 n ASP 69 Ca -0.08 -1.20 -0.10 0.00 -0.50 0.00 0.00 54.79 52.91 2h61 n ASP 69 Cb 0.43 -0.74 -0.01 0.00 -1.14 0.00 0.00 41.12 39.66 2h61 n ASP 69 CO 0.00 0.00 0.00 0.15 -1.33 0.00 0.00 177.20 176.02 2h61 h PHE 70 N -1.90 0.75 -0.57 2.11 3.57 -2.00 -1.40 116.94 117.50 2h61 h PHE 70 Ca -0.31 -0.10 0.03 0.00 3.53 0.00 0.00 57.97 61.11 2h61 h PHE 70 Cb 0.88 -0.21 -0.04 0.00 2.79 0.00 0.00 35.95 39.38 2h61 h PHE 70 CO 0.00 0.72 0.35 0.37 -2.23 0.00 0.00 178.31 177.52 2h61 h GLN 71 N 0.57 0.67 -0.34 1.11 4.15 -1.97 0.23 115.11 119.52 2h61 h GLN 71 Ca 0.13 -0.04 -0.07 0.00 0.77 0.00 0.00 58.65 59.44 2h61 h GLN 71 Cb 0.37 -0.15 -0.02 0.00 0.21 0.00 0.00 27.48 27.90 2h61 h GLN 71 CO 0.01 0.44 -0.08 0.93 -1.93 0.00 0.00 178.83 178.20 2h61 h GLU 72 N 0.69 0.57 -0.55 1.69 5.08 -1.83 -2.85 114.58 117.39 2h61 h GLU 72 Ca 0.23 -0.16 -0.10 0.00 -1.00 0.00 0.00 59.36 58.33 2h61 h GLU 72 Cb 0.02 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.18 2h61 h GLU 72 CO -0.10 0.65 -0.07 0.35 -1.00 0.00 0.00 179.01 178.85 2h61 h PHE 73 N 0.53 1.10 -0.65 4.33 3.57 -0.38 -2.68 116.94 122.77 2h61 h PHE 73 Ca 0.10 -0.21 0.05 0.00 3.53 0.00 0.00 57.97 61.45 2h61 h PHE 73 Cb 0.46 -0.28 -0.04 0.00 2.79 0.00 0.00 35.95 38.88 2h61 h PHE 73 CO 0.02 1.01 0.43 0.52 -2.23 0.00 0.00 178.31 178.05 2h61 h MET 74 N 0.90 0.68 -0.53 1.11 2.86 -0.80 0.14 114.93 119.29 2h61 h MET 74 Ca 0.15 -0.04 -0.11 0.00 -2.06 0.00 0.00 59.70 57.64 2h61 h MET 74 Cb 0.61 -0.15 -0.02 0.00 0.06 0.00 0.00 31.60 32.10 2h61 h MET 74 CO 0.04 0.45 -0.09 0.00 1.06 0.00 0.00 176.91 178.37 2h61 h ALA 75 N 1.64 0.83 -0.10 6.32 0.00 -1.26 0.22 119.26 126.91 2h61 h ALA 75 Ca 0.27 -0.34 -0.00 0.00 0.00 0.00 0.00 54.91 54.84 2h61 h ALA 75 Cb 0.19 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.78 2h61 h ALA 75 CO -0.08 0.66 0.06 0.35 0.00 0.00 0.00 179.25 180.24 2h61 h PHE 76 N 0.88 0.13 -0.31 0.00 3.57 -0.86 -1.31 116.94 119.04 2h61 h PHE 76 Ca 0.14 -0.00 0.06 0.00 3.53 0.00 0.00 57.97 61.70 2h61 h PHE 76 Cb 0.64 -0.04 -0.06 0.00 2.79 0.00 0.00 35.95 39.28 2h61 h PHE 76 CO 0.04 0.13 -0.06 0.28 -2.23 0.00 0.00 178.31 176.47 2h61 h VAL 77 N 0.10 0.71 -0.53 1.41 2.07 -0.66 -1.12 116.25 118.23 2h61 h VAL 77 Ca 0.04 -0.01 0.06 0.00 0.82 0.00 0.00 66.70 67.61 2h61 h VAL 77 Cb 0.03 0.68 -0.05 0.00 -1.52 0.00 0.00 31.29 30.43 2h61 h VAL 77 CO -0.01 0.00 0.24 0.00 0.02 0.00 0.00 177.57 177.83 2h61 h ALA 78 N 1.30 0.68 0.29 1.67 0.00 -0.79 0.14 119.26 122.55 2h61 h ALA 78 Ca 0.15 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 2h61 h ALA 78 Cb 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.99 2h61 h ALA 78 CO -0.31 -0.13 -0.14 1.98 0.00 0.00 0.00 179.25 180.65 2h61 h MET 79 N 0.46 -0.38 -0.37 0.00 -1.53 -0.84 -0.16 114.93 112.12 2h61 h MET 79 Ca 0.25 0.03 -0.04 0.00 -3.44 0.00 0.00 59.70 56.49 2h61 h MET 79 Cb 0.21 0.09 -0.01 0.00 -0.55 0.00 0.00 31.60 31.33 2h61 h MET 79 CO -0.20 -0.25 0.08 0.28 0.14 0.00 0.00 176.91 176.95 2h61 h VAL 80 N -0.40 1.23 -0.43 -5.77 2.07 -0.80 -2.23 116.25 109.92 2h61 h VAL 80 Ca -0.04 -0.80 -0.01 0.00 0.82 0.00 0.00 66.70 66.67 2h61 h VAL 80 Cb 0.31 1.05 -0.02 0.00 -1.52 0.00 0.00 31.29 31.11 2h61 h VAL 80 CO 0.06 0.27 0.23 0.74 0.02 0.00 0.00 177.57 178.89 2h61 h THR 81 N 0.44 1.17 -0.43 2.57 2.02 -0.72 -1.46 112.91 116.50 2h61 h THR 81 Ca 0.11 -0.44 0.06 0.00 0.77 0.00 0.00 66.41 66.91 2h61 h THR 81 Cb 0.33 0.66 -0.05 0.00 -1.74 0.00 0.00 68.15 67.35 2h61 h THR 81 CO 0.00 0.18 0.13 0.74 0.37 0.00 0.00 175.52 176.94 2h61 h THR 82 N 0.57 0.84 -0.94 3.16 2.02 -0.94 0.27 112.91 117.88 2h61 h THR 82 Ca 0.15 -0.10 0.03 0.00 0.77 0.00 0.00 66.41 67.26 2h61 h THR 82 Cb 0.08 0.52 -0.05 0.00 -1.74 0.00 0.00 68.15 66.96 2h61 h THR 82 CO -0.02 0.05 0.62 0.00 0.37 0.00 0.00 175.52 176.54 2h61 h ALA 83 N 1.30 1.23 -0.45 6.16 0.00 -1.02 -1.80 119.26 124.68 2h61 h ALA 83 Ca 0.20 -0.05 -0.10 0.00 0.00 0.00 0.00 54.91 54.97 2h61 h ALA 83 Cb 0.22 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 17.64 2h61 h ALA 83 CO -0.23 0.53 -0.12 0.00 0.00 0.00 0.00 179.25 179.43 2h61 h HIS 85 N 0.73 -0.05 -0.78 0.00 6.17 0.32 -2.96 115.15 118.59 2h61 h HIS 85 Ca 0.12 -0.00 0.12 0.00 0.71 0.00 0.00 60.37 61.32 2h61 h HIS 85 Cb 0.61 0.02 -0.05 0.00 2.52 0.00 0.00 27.41 30.50 2h61 h HIS 85 CO 0.03 0.09 0.51 0.93 0.71 0.00 0.00 177.93 180.20 2h61 h GLU 86 N -0.18 0.59 -0.53 5.26 5.08 -1.43 0.28 114.58 123.65 2h61 h GLU 86 Ca -0.01 -0.04 0.15 0.00 -1.00 0.00 0.00 59.36 58.47 2h61 h GLU 86 Cb 0.16 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.26 2h61 h GLU 86 CO 0.01 0.39 0.38 0.35 -1.00 0.00 0.00 179.01 179.14 2h61 h PHE 87 N 0.61 0.00 -0.26 4.33 3.57 -1.52 0.04 116.94 123.71 2h61 h PHE 87 Ca 0.37 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.87 2h61 h PHE 87 Cb 0.60 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.34 2h61 h PHE 87 CO -0.00 0.00 0.00 1.19 -2.23 0.00 0.00 178.31 177.27 2h61 n PHE 88 N -4.35 0.34 -2.79 0.41 3.01 0.96 -5.01 117.46 110.02 2h61 n PHE 88 Ca 0.10 -0.17 -0.40 0.00 1.01 0.00 0.00 57.45 57.99 2h61 n PHE 88 Cb 0.61 0.00 -0.05 0.00 -0.01 0.00 0.00 39.48 40.02 2h61 n PHE 88 CO 0.00 0.00 0.00 -1.21 1.01 0.00 0.00 176.76 176.56 2h61 s GLU 89 N -1.66 4.74 0.00 -1.08 0.41 -0.00 -5.12 118.70 115.98 2h61 s GLU 89 Ca 0.34 1.40 0.26 0.00 -0.41 0.00 0.00 54.97 56.56 2h61 s GLU 89 Cb 0.19 -3.31 1.56 0.00 -1.78 0.00 0.00 34.13 30.79 2h61 s GLU 89 CO 0.28 0.42 1.91 1.58 -0.49 0.00 0.00 175.26 178.96