#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 0.00 -0.40 4.33 4.39 -2.05 -1.01 114.58 119.83 2h61 h GLU 2 Ca 0.00 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.70 2h61 h GLU 2 Cb 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.63 2h61 h GLU 2 CO 0.00 0.46 0.24 1.25 -1.16 0.00 0.00 179.01 179.80 2h61 h LEU 3 N 0.00 0.49 -0.39 1.33 5.85 -2.06 -1.66 115.31 118.88 2h61 h LEU 3 Ca -0.00 -0.07 -0.18 0.00 0.84 0.00 0.00 57.88 58.47 2h61 h LEU 3 Cb 0.90 -0.12 -0.00 0.00 0.37 0.00 0.00 40.66 41.80 2h61 h LEU 3 CO 0.06 0.42 -0.54 -0.33 -0.34 0.00 0.00 178.44 177.70 2h61 h GLU 4 N 0.53 0.76 -0.83 1.25 5.08 -1.93 -0.88 114.58 118.56 2h61 h GLU 4 Ca 0.14 -0.48 0.04 0.00 -1.00 0.00 0.00 59.36 58.06 2h61 h GLU 4 Cb 0.02 0.05 -0.05 0.00 0.50 0.00 0.00 28.75 29.27 2h61 h GLU 4 CO -0.03 1.10 0.53 0.87 -1.00 0.00 0.00 179.01 180.48 2h61 h LYS 5 N 0.58 0.98 -0.51 2.33 1.57 -1.11 -1.57 116.57 118.84 2h61 h LYS 5 Ca 0.01 -0.06 0.02 0.00 -1.87 0.00 0.00 60.65 58.76 2h61 h LYS 5 Cb 1.13 -0.22 -0.03 0.00 0.08 0.00 0.00 32.23 33.18 2h61 h LYS 5 CO 0.11 0.65 0.31 0.00 -0.57 0.00 0.00 179.45 179.95 2h61 h ALA 6 N 1.35 0.66 -0.40 3.86 0.00 -0.92 -0.41 119.26 123.39 2h61 h ALA 6 Ca 0.34 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.23 2h61 h ALA 6 Cb 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 2h61 h ALA 6 CO -0.13 0.01 0.25 0.52 0.00 0.00 0.00 179.25 179.90 2h61 h MET 7 N 0.61 0.55 -0.81 0.00 2.86 -0.60 -1.15 114.93 116.38 2h61 h MET 7 Ca 0.21 -0.05 -0.01 0.00 -2.06 0.00 0.00 59.70 57.78 2h61 h MET 7 Cb 0.02 -0.12 -0.04 0.00 0.06 0.00 0.00 31.60 31.52 2h61 h MET 7 CO -0.09 0.40 0.45 0.28 1.06 0.00 0.00 176.91 179.01 2h61 h VAL 8 N 0.53 1.24 -1.00 -2.22 2.07 -1.18 -2.12 116.25 113.58 2h61 h VAL 8 Ca 0.15 -0.59 0.03 0.00 0.82 0.00 0.00 66.70 67.10 2h61 h VAL 8 Cb -0.01 0.15 -0.06 0.00 -1.52 0.00 0.00 31.29 29.85 2h61 h VAL 8 CO -0.03 0.27 0.66 0.00 0.02 0.00 0.00 177.57 178.49 2h61 h ALA 9 N 1.24 1.31 -0.41 1.67 0.00 -0.77 0.14 119.26 122.43 2h61 h ALA 9 Ca 0.29 -0.05 -0.04 0.00 0.00 0.00 0.00 54.91 55.11 2h61 h ALA 9 Cb 0.03 -0.37 -0.02 0.00 0.00 0.00 0.00 17.79 17.43 2h61 h ALA 9 CO -0.05 0.58 0.11 -0.07 0.00 0.00 0.00 179.25 179.83 2h61 h LEU 10 N 1.29 0.61 -0.51 0.00 3.38 -0.94 -0.13 115.31 119.01 2h61 h LEU 10 Ca 0.39 -0.22 -0.03 0.00 0.09 0.00 0.00 57.88 58.11 2h61 h LEU 10 Cb -0.04 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 40.52 2h61 h LEU 10 CO -0.11 0.67 0.19 0.40 0.09 0.00 0.00 178.44 179.68 2h61 h ILE 11 N 0.52 1.22 -0.24 1.22 2.04 -0.88 -2.24 117.51 119.15 2h61 h ILE 11 Ca 0.13 -0.69 -0.00 0.00 1.00 0.00 0.00 64.86 65.30 2h61 h ILE 11 Cb 0.29 0.72 -0.01 0.00 -0.74 0.00 0.00 36.82 37.07 2h61 h ILE 11 CO -0.00 0.26 0.13 -0.78 0.00 0.00 0.00 178.15 177.76 2h61 h ASP 12 N 0.68 0.29 0.26 1.72 3.58 -0.41 -2.51 116.42 120.03 2h61 h ASP 12 Ca 0.17 -0.08 -0.14 0.00 0.42 0.00 0.00 57.03 57.40 2h61 h ASP 12 Cb 0.21 -0.07 -0.01 0.00 1.72 0.00 0.00 39.33 41.18 2h61 h ASP 12 CO -0.01 0.29 -0.54 1.62 -2.88 0.00 0.00 179.24 177.72 2h61 h VAL 13 N 0.28 1.35 0.29 2.25 3.04 -1.03 -0.87 116.25 121.55 2h61 h VAL 13 Ca 0.08 -1.82 -0.01 0.00 -1.01 0.00 0.00 66.70 63.94 2h61 h VAL 13 Cb 0.06 1.87 -0.01 0.00 -2.01 0.00 0.00 31.29 31.20 2h61 h VAL 13 CO -0.01 0.55 -0.19 0.15 -1.01 0.00 0.00 177.57 177.05 2h61 h PHE 14 N 0.23 -0.51 -0.20 3.17 3.57 -1.29 -2.94 116.94 118.98 2h61 h PHE 14 Ca 0.00 -0.00 -0.04 0.00 3.53 0.00 0.00 57.97 61.46 2h61 h PHE 14 Cb 1.03 0.18 -0.01 0.00 2.79 0.00 0.00 35.95 39.94 2h61 h PHE 14 CO 0.02 -0.30 -0.04 0.45 -2.23 0.00 0.00 178.31 176.21 2h61 h HIS 15 N -0.47 0.30 -0.87 0.41 3.86 -1.34 0.28 115.15 117.31 2h61 h HIS 15 Ca -0.03 -0.02 0.16 0.00 -1.16 0.00 0.00 60.37 59.32 2h61 h HIS 15 Cb 0.40 -0.09 -0.07 0.00 1.06 0.00 0.00 27.41 28.72 2h61 h HIS 15 CO -0.10 0.35 0.57 0.37 0.86 0.00 0.00 177.93 179.97 2h61 h GLN 16 N 0.29 0.56 0.03 2.45 4.15 -0.98 -2.45 115.11 119.15 2h61 h GLN 16 Ca 0.06 -0.03 -0.38 0.00 0.77 0.00 0.00 58.65 59.08 2h61 h GLN 16 Cb 0.27 -0.13 -0.06 0.00 0.21 0.00 0.00 27.48 27.78 2h61 h GLN 16 CO 0.01 0.37 -2.31 0.66 -1.93 0.00 0.00 178.83 175.63 2h61 n TYR 17 N -4.54 0.36 0.21 3.99 4.02 -0.83 -4.47 117.16 115.89 2h61 n TYR 17 Ca 0.18 0.08 0.05 0.00 -0.01 0.00 0.00 57.90 58.20 2h61 n TYR 17 Cb 0.54 -1.05 0.45 0.00 -0.02 0.00 0.00 39.34 39.27 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 0.02 0.00 0.22 7.72 4.64 -0.39 -2.97 113.55 122.80 2h61 h SER 18 Ca -0.52 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.80 2h61 h SER 18 Cb 1.99 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 64.08 2h61 h SER 18 CO -0.02 0.29 -0.08 0.61 -0.87 0.00 0.00 176.83 176.76 2h61 n GLY 19 N -0.53 -0.77 0.21 -0.77 0.00 -0.93 -4.08 105.19 98.31 2h61 n GLY 19 Ca -0.02 -0.29 -0.06 0.00 0.00 0.00 0.00 46.02 45.65 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 0.81 0.57 -4.12 1.61 3.08 -1.75 -3.46 114.38 111.12 2h61 h ARG 20 Ca 0.00 -0.03 -0.11 0.00 0.07 0.00 0.00 59.98 59.90 2h61 h ARG 20 Cb 0.33 -0.13 -0.15 0.00 0.08 0.00 0.00 29.97 30.10 2h61 h ARG 20 CO 0.00 0.38 -0.60 -1.21 -1.07 0.00 0.00 179.97 177.47 2h61 s GLU 21 N -6.14 0.67 3.60 0.04 2.02 -1.26 -5.12 118.70 112.52 2h61 s GLU 21 Ca -0.13 -1.14 0.00 0.00 0.02 0.00 0.00 54.97 53.72 2h61 s GLU 21 Cb 0.13 0.24 0.00 0.00 0.10 0.00 0.00 34.13 34.60 2h61 s GLU 21 CO 0.74 -0.15 0.00 0.41 0.02 0.00 0.00 175.26 176.28 2h61 n GLY 22 N 0.08 2.58 3.65 -1.39 0.00 -1.26 -4.30 105.19 104.55 2h61 n GLY 22 Ca -0.14 -0.20 -0.43 0.00 0.00 0.00 0.00 46.02 45.25 2h61 n GLY 22 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2h61 n ASP 23 N 1.12 3.99 -0.04 1.61 -0.08 -1.26 -4.85 116.55 117.04 2h61 n ASP 23 Ca 0.00 0.83 0.15 0.00 -1.51 0.00 0.00 54.79 54.26 2h61 n ASP 23 Cb 0.00 -1.51 0.73 0.00 2.34 0.00 0.00 41.12 42.68 2h61 n ASP 23 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 2h61 n LYS 24 N 7.59 0.61 -0.13 -0.67 5.02 -1.26 -2.96 118.16 126.38 2h61 n LYS 24 Ca 0.22 -0.09 0.06 0.00 -2.02 0.00 0.00 58.31 56.48 2h61 n LYS 24 Cb 0.40 -1.50 0.13 0.00 -0.02 0.00 0.00 35.03 34.04 2h61 n LYS 24 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 2h61 n HIS 25 N -1.11 0.33 -4.21 2.13 8.25 -1.26 -3.54 115.22 115.81 2h61 n HIS 25 Ca 0.16 -0.32 -0.20 0.00 -0.26 0.00 0.00 57.72 57.10 2h61 n HIS 25 Cb 0.24 -0.02 -0.12 0.00 1.12 0.00 0.00 29.99 31.21 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 -1.02 0.92 -0.29 -0.41 1.02 -1.15 -4.23 119.74 114.58 2h61 s LYS 26 Ca 0.22 -1.04 -0.22 0.00 0.02 0.00 0.00 55.97 54.95 2h61 s LYS 26 Cb 0.12 -1.00 -0.00 0.00 -0.52 0.00 0.00 37.83 36.43 2h61 s LYS 26 CO 0.17 0.22 0.73 -0.51 -0.92 0.00 0.00 175.35 175.05 2h61 s LEU 27 N -1.84 4.10 0.78 3.17 1.43 -0.24 -4.61 118.68 121.46 2h61 s LEU 27 Ca 0.01 0.65 -0.10 0.00 -1.03 0.00 0.00 54.13 53.66 2h61 s LEU 27 Cb -0.10 -3.00 0.07 0.00 0.03 0.00 0.00 46.19 43.20 2h61 s LEU 27 CO 0.03 -0.54 1.13 -1.59 0.23 0.00 0.00 176.35 175.61 2h61 s LYS 28 N 2.81 2.07 0.25 1.70 -2.85 -1.26 -0.16 119.74 122.29 2h61 s LYS 28 Ca 0.30 0.03 -0.03 0.00 -1.00 0.00 0.00 55.97 55.27 2h61 s LYS 28 Cb -0.15 -2.02 0.49 0.00 -2.06 0.00 0.00 37.83 34.10 2h61 s LYS 28 CO 0.11 -1.47 1.74 0.87 0.10 0.00 0.00 175.35 176.70 2h61 h LYS 29 N -0.91 0.50 -0.66 1.78 1.57 -1.97 -0.49 116.57 116.38 2h61 h LYS 29 Ca -0.46 -0.03 -0.07 0.00 -1.87 0.00 0.00 60.65 58.22 2h61 h LYS 29 Cb 1.32 -0.11 -0.03 0.00 0.08 0.00 0.00 32.23 33.49 2h61 h LYS 29 CO 0.64 0.33 0.13 0.66 -0.57 0.00 0.00 179.45 180.64 2h61 h SER 30 N 0.51 1.02 -0.41 0.86 4.64 -1.99 -0.89 113.55 117.29 2h61 h SER 30 Ca 0.43 -0.23 -0.14 0.00 -0.47 0.00 0.00 61.79 61.38 2h61 h SER 30 Cb 0.64 -0.27 -0.01 0.00 -0.31 0.00 0.00 62.40 62.45 2h61 h SER 30 CO -0.39 1.00 -0.29 -0.33 -0.87 0.00 0.00 176.83 175.96 2h61 h GLU 31 N 1.01 0.92 -0.59 4.77 5.08 -1.57 -2.31 114.58 121.89 2h61 h GLU 31 Ca 0.20 -0.44 -0.04 0.00 -1.00 0.00 0.00 59.36 58.08 2h61 h GLU 31 Cb 0.41 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.62 2h61 h GLU 31 CO 0.01 1.10 0.20 1.25 -1.00 0.00 0.00 179.01 180.56 2h61 h LEU 32 N 0.75 0.85 -0.38 1.33 5.85 -0.91 -0.87 115.31 121.92 2h61 h LEU 32 Ca 0.08 -0.20 0.00 0.00 0.84 0.00 0.00 57.88 58.61 2h61 h LEU 32 Cb 0.87 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 41.66 2h61 h LEU 32 CO 0.08 0.82 0.25 0.50 -0.34 0.00 0.00 178.44 179.75 2h61 h LYS 33 N 0.83 0.50 -0.48 1.25 3.64 -1.05 -1.36 116.57 119.90 2h61 h LYS 33 Ca 0.19 -0.03 -0.06 0.00 -1.27 0.00 0.00 60.65 59.48 2h61 h LYS 33 Cb 0.27 -0.11 -0.02 0.00 -0.41 0.00 0.00 32.23 31.96 2h61 h LYS 33 CO -0.01 0.34 0.08 0.93 -2.27 0.00 0.00 179.45 178.52 2h61 h GLU 34 N 0.51 0.79 -0.22 1.90 5.08 -1.28 -0.56 114.58 120.81 2h61 h GLU 34 Ca 0.14 -0.21 0.05 0.00 -1.00 0.00 0.00 59.36 58.33 2h61 h GLU 34 Cb -0.05 -0.09 -0.05 0.00 0.50 0.00 0.00 28.75 29.06 2h61 h GLU 34 CO -0.03 0.80 -0.08 1.25 -1.00 0.00 0.00 179.01 179.95 2h61 h LEU 35 N 0.66 -0.26 -0.52 1.33 6.46 -0.83 -0.11 115.31 122.04 2h61 h LEU 35 Ca 0.14 0.07 -0.04 0.00 -0.12 0.00 0.00 57.88 57.94 2h61 h LEU 35 Cb 0.39 0.16 -0.02 0.00 -0.73 0.00 0.00 40.66 40.46 2h61 h LEU 35 CO 0.01 -0.10 0.17 0.40 -0.62 0.00 0.00 178.44 178.30 2h61 h ILE 36 N -0.03 1.23 -0.21 4.05 2.04 -0.98 0.29 117.51 123.89 2h61 h ILE 36 Ca 0.11 -0.77 -0.16 0.00 1.00 0.00 0.00 64.86 65.04 2h61 h ILE 36 Cb 0.20 0.75 -0.01 0.00 -0.74 0.00 0.00 36.82 37.02 2h61 h ILE 36 CO -0.24 0.29 -0.53 0.78 0.00 0.00 0.00 178.15 178.44 2h61 h ASN 37 N 0.72 0.67 0.35 1.72 -0.26 -0.87 -2.00 115.58 115.90 2h61 h ASN 37 Ca 0.17 -0.35 -0.32 0.00 -0.56 0.00 0.00 56.30 55.24 2h61 h ASN 37 Cb 0.27 -0.19 -0.05 0.00 -1.06 0.00 0.00 38.32 37.29 2h61 h ASN 37 CO -0.01 1.08 -1.89 0.59 -1.06 0.00 0.00 177.43 176.14 2h61 n ASN 38 N -3.97 0.90 -0.00 5.81 3.02 -0.07 -4.33 115.26 116.61 2h61 n ASN 38 Ca -0.03 0.30 0.05 0.00 -0.03 0.00 0.00 54.58 54.87 2h61 n ASN 38 Cb 0.60 0.02 -0.06 0.00 -0.61 0.00 0.00 39.78 39.73 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 -3.05 3.55 -0.90 3.52 -0.58 1.00 -4.58 120.64 119.60 2h61 n GLU 39 Ca -0.22 -0.00 0.05 0.00 -0.42 0.00 0.00 57.16 56.57 2h61 n GLU 39 Cb 1.07 -0.99 0.13 0.00 -0.57 0.00 0.00 31.44 31.08 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 -1.26 1.93 0.31 -4.62 4.77 -0.75 -4.85 117.00 112.52 2h61 n LEU 40 Ca 0.02 -3.02 0.20 0.00 -0.03 0.00 0.00 56.01 53.18 2h61 n LEU 40 Cb 0.16 -0.30 0.96 0.00 -2.33 0.00 0.00 43.42 41.91 2h61 n LEU 40 CO 0.21 0.98 1.09 0.77 -1.33 0.00 0.00 177.39 179.10 2h61 h SER 41 N 0.89 0.00 0.49 -1.43 4.64 -1.75 0.12 113.55 116.51 2h61 h SER 41 Ca -0.09 0.00 -0.20 0.00 -0.47 0.00 0.00 61.79 61.04 2h61 h SER 41 Cb 1.35 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 63.41 2h61 h SER 41 CO 0.04 0.00 -1.67 1.41 -0.87 0.00 0.00 176.83 175.74 2h61 n HIS 42 N -3.06 0.72 -0.07 4.77 8.25 -1.26 -4.50 115.22 120.07 2h61 n HIS 42 Ca -0.01 0.24 -0.09 0.00 -0.26 0.00 0.00 57.72 57.60 2h61 n HIS 42 Cb 0.18 -1.02 -0.15 0.00 1.12 0.00 0.00 29.99 30.11 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 -2.81 0.34 -4.34 4.41 3.01 -0.98 -4.99 117.46 112.09 2h61 n PHE 43 Ca -0.14 0.12 -0.20 0.00 1.01 0.00 0.00 57.45 58.25 2h61 n PHE 43 Cb 0.89 -1.04 -0.13 0.00 -0.01 0.00 0.00 39.48 39.18 2h61 n PHE 43 CO 0.00 0.00 0.00 -0.51 1.01 0.00 0.00 176.76 177.26 2h61 s LEU 44 N -5.65 2.18 0.18 4.37 1.43 0.37 -5.10 118.68 116.46 2h61 s LEU 44 Ca -0.08 -0.47 -0.33 0.00 -1.03 0.00 0.00 54.13 52.22 2h61 s LEU 44 Cb 0.07 -0.60 -0.15 0.00 0.03 0.00 0.00 46.19 45.54 2h61 s LEU 44 CO 0.83 0.02 1.31 -0.62 0.23 0.00 0.00 176.35 178.12 2h61 n GLU 45 N 1.84 1.55 -1.74 1.70 -0.58 -1.26 -4.44 120.64 117.72 2h61 n GLU 45 Ca -0.18 0.55 -0.42 0.00 -0.42 0.00 0.00 57.16 56.69 2h61 n GLU 45 Cb 0.55 -2.15 -0.01 0.00 -0.57 0.00 0.00 31.44 29.25 2h61 n GLU 45 CO 0.00 0.00 0.00 -1.91 -0.48 0.00 0.00 177.13 174.74 2h61 n GLU 46 N 2.12 2.51 -3.11 3.49 2.13 -1.26 -4.95 120.64 121.57 2h61 n GLU 46 Ca 0.15 0.89 -0.41 0.00 0.66 0.00 0.00 57.16 58.44 2h61 n GLU 46 Cb 0.27 -2.60 -0.06 0.00 0.27 0.00 0.00 31.44 29.31 2h61 n GLU 46 CO 0.00 0.00 0.00 0.42 -0.41 0.00 0.00 177.13 177.14 2h61 s ILE 47 N -0.54 4.94 -0.36 6.31 1.01 -1.26 -4.92 121.20 126.38 2h61 s ILE 47 Ca 0.60 0.90 0.04 0.00 0.00 0.00 0.00 60.65 62.18 2h61 s ILE 47 Cb -0.52 -3.99 0.09 0.00 0.01 0.00 0.00 42.46 38.05 2h61 s ILE 47 CO 0.56 -0.12 0.99 0.29 0.00 0.00 0.00 174.94 176.66 2h61 n LYS 48 N 5.86 2.22 -3.77 2.79 5.02 -1.26 -5.00 118.16 124.01 2h61 n LYS 48 Ca -0.01 -1.49 -0.14 0.00 -2.02 0.00 0.00 58.31 54.66 2h61 n LYS 48 Cb 0.49 -1.09 -0.15 0.00 -0.02 0.00 0.00 35.03 34.26 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 -0.85 0.03 0.38 1.97 0.41 -1.26 -5.02 118.70 114.36 2h61 s GLU 49 Ca 0.07 0.24 0.18 0.00 -0.41 0.00 0.00 54.97 55.05 2h61 s GLU 49 Cb 0.04 -0.18 1.09 0.00 -1.78 0.00 0.00 34.13 33.30 2h61 s GLU 49 CO 0.05 -0.14 1.74 0.37 -0.49 0.00 0.00 175.26 176.79 2h61 h GLN 50 N 7.08 0.38 -0.87 1.61 5.75 -1.99 -1.58 115.11 125.49 2h61 h GLN 50 Ca -0.41 -0.02 0.01 0.00 -0.15 0.00 0.00 58.65 58.07 2h61 h GLN 50 Cb 1.14 -0.09 -0.04 0.00 1.07 0.00 0.00 27.48 29.56 2h61 h GLN 50 CO 0.46 0.25 0.58 1.49 -2.65 0.00 0.00 178.83 178.96 2h61 h GLU 51 N 0.40 1.14 -0.19 1.69 4.81 -1.99 -0.07 114.58 120.36 2h61 h GLU 51 Ca 0.64 -0.07 -0.16 0.00 -0.13 0.00 0.00 59.36 59.64 2h61 h GLU 51 Cb 1.57 -0.26 0.00 0.00 0.63 0.00 0.00 28.75 30.69 2h61 h GLU 51 CO -0.36 0.76 -0.50 0.28 -0.73 0.00 0.00 179.01 178.46 2h61 h VAL 52 N 1.18 1.32 -0.31 0.32 2.07 -1.73 -2.04 116.25 117.06 2h61 h VAL 52 Ca 0.32 -1.73 0.06 0.00 0.82 0.00 0.00 66.70 66.17 2h61 h VAL 52 Cb -0.13 1.91 -0.06 0.00 -1.52 0.00 0.00 31.29 31.49 2h61 h VAL 52 CO -0.07 0.54 -0.11 0.58 0.02 0.00 0.00 177.57 178.52 2h61 h VAL 53 N 0.36 0.61 -1.01 2.57 2.07 -1.18 -0.95 116.25 118.72 2h61 h VAL 53 Ca -0.01 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.55 2h61 h VAL 53 Cb 1.11 0.61 -0.06 0.00 -1.52 0.00 0.00 31.29 31.43 2h61 h VAL 53 CO 0.11 0.00 0.66 0.44 0.02 0.00 0.00 177.57 178.80 2h61 h ASP 54 N -0.06 1.09 -0.29 0.57 3.32 -0.84 -2.19 116.42 118.03 2h61 h ASP 54 Ca 0.15 -0.01 -0.17 0.00 0.02 0.00 0.00 57.03 57.03 2h61 h ASP 54 Cb 0.29 -0.25 -0.00 0.00 0.22 0.00 0.00 39.33 39.59 2h61 h ASP 54 CO -0.35 0.74 -0.47 0.50 -1.72 0.00 0.00 179.24 177.95 2h61 h LYS 55 N 1.26 0.83 -0.44 3.56 3.64 -0.68 0.35 116.57 125.09 2h61 h LYS 55 Ca 0.41 -0.50 -0.01 0.00 -1.27 0.00 0.00 60.65 59.28 2h61 h LYS 55 Cb 0.02 0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 31.87 2h61 h LYS 55 CO -0.13 1.14 0.26 0.28 -2.27 0.00 0.00 179.45 178.72 2h61 h VAL 56 N 0.61 1.15 -0.36 2.00 2.07 -1.08 -1.42 116.25 119.22 2h61 h VAL 56 Ca 0.03 -0.36 -0.14 0.00 0.82 0.00 0.00 66.70 67.04 2h61 h VAL 56 Cb 1.07 0.59 -0.01 0.00 -1.52 0.00 0.00 31.29 31.42 2h61 h VAL 56 CO 0.11 0.15 -0.34 -0.03 0.02 0.00 0.00 177.57 177.48 2h61 h MET 57 N 0.58 0.82 -0.90 1.57 1.85 -1.21 -0.98 114.93 116.67 2h61 h MET 57 Ca 0.16 -0.40 0.05 0.00 -0.61 0.00 0.00 59.70 58.90 2h61 h MET 57 Cb 0.02 -0.00 -0.05 0.00 0.43 0.00 0.00 31.60 31.99 2h61 h MET 57 CO -0.03 1.03 0.59 0.93 -0.40 0.00 0.00 176.91 179.03 2h61 h GLU 58 N 0.69 1.05 -0.43 0.39 5.08 -0.73 0.14 114.58 120.76 2h61 h GLU 58 Ca 0.07 -0.06 -0.12 0.00 -1.00 0.00 0.00 59.36 58.25 2h61 h GLU 58 Cb 0.89 -0.24 -0.01 0.00 0.50 0.00 0.00 28.75 29.89 2h61 h GLU 58 CO 0.08 0.69 -0.20 1.15 -1.00 0.00 0.00 179.01 179.74 2h61 h THR 59 N 1.08 1.28 0.00 1.13 2.02 -0.88 -3.31 112.91 114.23 2h61 h THR 59 Ca 0.37 -1.34 -0.13 0.00 0.77 0.00 0.00 66.41 66.07 2h61 h THR 59 Cb 0.09 1.22 -0.02 0.00 -1.74 0.00 0.00 68.15 67.70 2h61 h THR 59 CO -0.12 0.46 -0.87 -0.07 0.37 0.00 0.00 175.52 175.28 2h61 h LEU 60 N 0.73 0.00 -7.36 2.58 3.38 -0.63 -3.41 115.31 110.59 2h61 h LEU 60 Ca 0.10 0.00 -0.70 0.00 0.09 0.00 0.00 57.88 57.37 2h61 h LEU 60 Cb 0.76 0.00 -0.08 0.00 0.09 0.00 0.00 40.66 41.43 2h61 h LEU 60 CO 0.06 0.55 2.34 -0.67 0.09 0.00 0.00 178.44 180.81 2h61 n ASP 61 N -3.10 4.72 0.07 -0.43 2.03 0.45 -4.78 116.55 115.51 2h61 n ASP 61 Ca -0.02 -2.91 -0.01 0.00 0.52 0.00 0.00 54.79 52.36 2h61 n ASP 61 Cb 0.78 -1.70 0.26 0.00 -0.72 0.00 0.00 41.12 39.74 2h61 n ASP 61 CO 0.00 0.00 0.00 0.78 -1.92 0.00 0.00 177.20 176.06 2h61 h ASN 62 N 7.10 0.34 -0.02 1.67 -0.26 -1.86 -2.77 115.58 119.77 2h61 h ASN 62 Ca 0.46 -0.11 0.00 0.00 -0.56 0.00 0.00 56.30 56.10 2h61 h ASN 62 Cb 0.81 -0.09 0.00 0.00 -1.06 0.00 0.00 38.32 37.98 2h61 h ASN 62 CO 1.55 0.60 0.00 -0.90 -1.06 0.00 0.00 177.43 177.62 2h61 n ASP 63 N -4.14 1.54 -1.34 5.81 3.85 -1.26 -4.96 116.55 116.04 2h61 n ASP 63 Ca -0.01 -1.52 -0.14 0.00 -0.71 0.00 0.00 54.79 52.42 2h61 n ASP 63 Cb 0.38 -0.00 -0.03 0.00 -1.35 0.00 0.00 41.12 40.12 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 1.18 0.56 0.41 6.12 0.00 -1.05 -4.89 105.19 107.52 2h61 n GLY 64 Ca 0.19 -0.33 0.11 0.00 0.00 0.00 0.00 46.02 45.98 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 -0.47 1.24 0.00 1.61 5.75 -1.26 -4.92 116.55 118.50 2h61 n ASP 65 Ca -0.15 -1.61 0.00 0.00 -0.01 0.00 0.00 54.79 53.02 2h61 n ASP 65 Cb 0.55 -0.07 0.00 0.00 -1.03 0.00 0.00 41.12 40.57 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 1.06 0.87 3.37 6.12 0.00 -1.26 -5.03 105.19 110.32 2h61 n GLY 66 Ca 0.16 0.00 -0.19 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 -0.11 1.49 -0.35 1.61 2.02 -1.26 -4.64 118.70 117.46 2h61 s GLU 67 Ca 0.00 -1.80 -0.10 0.00 0.02 0.00 0.00 54.97 53.09 2h61 s GLU 67 Cb 0.00 -0.60 0.02 0.00 0.10 0.00 0.00 34.13 33.65 2h61 s GLU 67 CO 0.00 -0.20 0.18 0.00 0.02 0.00 0.00 175.26 175.26 2h61 n ASP 69 N 4.97 0.00 0.05 0.00 5.68 -1.26 -1.08 116.55 124.91 2h61 n ASP 69 Ca -0.12 -0.97 -0.18 0.00 -0.50 0.00 0.00 54.79 53.01 2h61 n ASP 69 Cb 0.47 0.00 -0.09 0.00 -1.14 0.00 0.00 41.12 40.36 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 -0.63 0.92 -0.62 2.11 3.57 -1.99 -0.64 116.94 119.67 2h61 h PHE 70 Ca 0.00 -0.50 0.11 0.00 3.53 0.00 0.00 57.97 61.12 2h61 h PHE 70 Cb 0.00 -0.11 -0.08 0.00 2.79 0.00 0.00 35.95 38.55 2h61 h PHE 70 CO 0.00 1.33 0.16 0.37 -2.23 0.00 0.00 178.31 177.94 2h61 h GLN 71 N 0.35 0.30 -0.40 1.11 4.15 -1.96 0.16 115.11 118.82 2h61 h GLN 71 Ca -0.11 -0.02 -0.14 0.00 0.77 0.00 0.00 58.65 59.15 2h61 h GLN 71 Cb 1.65 -0.07 -0.01 0.00 0.21 0.00 0.00 27.48 29.27 2h61 h GLN 71 CO 0.19 0.20 -0.31 0.93 -1.93 0.00 0.00 178.83 177.91 2h61 h GLU 72 N 0.30 0.87 -0.77 1.69 5.08 -1.86 -2.10 114.58 117.80 2h61 h GLU 72 Ca 0.32 -0.41 -0.02 0.00 -1.00 0.00 0.00 59.36 58.25 2h61 h GLU 72 Cb 0.47 -0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.67 2h61 h GLU 72 CO -0.38 1.06 0.39 0.35 -1.00 0.00 0.00 179.01 179.43 2h61 h PHE 73 N 0.74 1.07 -0.75 4.33 3.57 -0.58 -1.50 116.94 123.82 2h61 h PHE 73 Ca 0.08 -0.03 -0.04 0.00 3.53 0.00 0.00 57.97 61.51 2h61 h PHE 73 Cb 0.87 -0.34 -0.03 0.00 2.79 0.00 0.00 35.95 39.24 2h61 h PHE 73 CO 0.05 0.76 0.31 0.52 -2.23 0.00 0.00 178.31 177.72 2h61 h MET 74 N 1.08 1.10 -0.44 1.11 2.86 -0.37 0.96 114.93 121.23 2h61 h MET 74 Ca 0.27 -0.18 -0.10 0.00 -2.06 0.00 0.00 59.70 57.63 2h61 h MET 74 Cb 0.07 -0.19 -0.02 0.00 0.06 0.00 0.00 31.60 31.52 2h61 h MET 74 CO -0.04 0.88 -0.12 0.00 1.06 0.00 0.00 176.91 178.69 2h61 h ALA 75 N 1.26 0.96 -0.25 6.32 0.00 -0.83 -0.23 119.26 126.49 2h61 h ALA 75 Ca 0.25 -0.33 -0.02 0.00 0.00 0.00 0.00 54.91 54.82 2h61 h ALA 75 Cb 0.18 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 2h61 h ALA 75 CO -0.02 0.61 0.10 0.35 0.00 0.00 0.00 179.25 180.28 2h61 h PHE 76 N 0.72 0.39 -0.74 0.00 3.57 -0.61 -1.58 116.94 118.68 2h61 h PHE 76 Ca 0.12 -0.03 0.04 0.00 3.53 0.00 0.00 57.97 61.62 2h61 h PHE 76 Cb 0.62 -0.12 -0.05 0.00 2.79 0.00 0.00 35.95 39.19 2h61 h PHE 76 CO 0.03 0.41 0.46 0.28 -2.23 0.00 0.00 178.31 177.27 2h61 h VAL 77 N 0.25 1.08 -0.81 1.41 2.07 -0.60 0.17 116.25 119.83 2h61 h VAL 77 Ca 0.08 -0.30 -0.04 0.00 0.82 0.00 0.00 66.70 67.26 2h61 h VAL 77 Cb 0.19 0.12 -0.04 0.00 -1.52 0.00 0.00 31.29 30.04 2h61 h VAL 77 CO -0.01 0.16 0.36 0.00 0.02 0.00 0.00 177.57 178.11 2h61 h ALA 78 N 1.32 1.05 -0.15 1.67 0.00 -0.93 0.17 119.26 122.39 2h61 h ALA 78 Ca 0.30 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 55.04 2h61 h ALA 78 Cb 0.05 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.51 2h61 h ALA 78 CO -0.12 0.64 0.09 0.52 0.00 0.00 0.00 179.25 180.38 2h61 h MET 79 N 1.16 0.21 -0.18 0.00 2.07 -0.25 -0.40 114.93 117.54 2h61 h MET 79 Ca 0.27 -0.02 -0.02 0.00 -2.07 0.00 0.00 59.70 57.86 2h61 h MET 79 Cb 0.16 -0.04 -0.01 0.00 -1.87 0.00 0.00 31.60 29.84 2h61 h MET 79 CO -0.03 0.18 0.02 0.28 1.07 0.00 0.00 176.91 178.43 2h61 h VAL 80 N 0.18 1.24 -0.65 -2.22 2.07 -0.76 -2.25 116.25 113.86 2h61 h VAL 80 Ca 0.06 -0.78 0.12 0.00 0.82 0.00 0.00 66.70 66.91 2h61 h VAL 80 Cb 0.02 1.41 -0.09 0.00 -1.52 0.00 0.00 31.29 31.12 2h61 h VAL 80 CO -0.01 0.24 0.20 0.74 0.02 0.00 0.00 177.57 178.76 2h61 h THR 81 N 0.07 0.68 -0.25 2.57 2.02 -0.60 -1.86 112.91 115.54 2h61 h THR 81 Ca 0.05 -0.12 0.04 0.00 0.77 0.00 0.00 66.41 67.16 2h61 h THR 81 Cb 0.34 0.30 -0.04 0.00 -1.74 0.00 0.00 68.15 67.01 2h61 h THR 81 CO 0.01 0.06 -0.01 0.74 0.37 0.00 0.00 175.52 176.69 2h61 h THR 82 N 0.35 0.81 -0.13 3.16 2.02 -0.87 0.24 112.91 118.48 2h61 h THR 82 Ca 0.34 -0.02 0.05 0.00 0.77 0.00 0.00 66.41 67.54 2h61 h THR 82 Cb 0.49 0.74 -0.05 0.00 -1.74 0.00 0.00 68.15 67.59 2h61 h THR 82 CO -0.38 0.01 -0.19 0.00 0.37 0.00 0.00 175.52 175.33 2h61 h ALA 83 N 1.22 -0.14 -0.69 6.16 0.00 -0.86 -1.74 119.26 123.21 2h61 h ALA 83 Ca 0.12 0.05 0.07 0.00 0.00 0.00 0.00 54.91 55.15 2h61 h ALA 83 Cb 0.16 0.39 -0.06 0.00 0.00 0.00 0.00 17.79 18.27 2h61 h ALA 83 CO -0.21 -0.65 0.37 0.00 0.00 0.00 0.00 179.25 178.76 2h61 h HIS 85 N 0.66 0.00 -0.25 0.00 6.17 0.20 -2.42 115.15 119.51 2h61 h HIS 85 Ca 0.32 0.00 -0.01 0.00 0.71 0.00 0.00 60.37 61.39 2h61 h HIS 85 Cb 0.27 0.00 -0.01 0.00 2.52 0.00 0.00 27.41 30.18 2h61 h HIS 85 CO -0.09 0.06 0.11 1.49 0.71 0.00 0.00 177.93 180.21 2h61 h GLU 86 N 0.00 0.36 -1.11 5.26 4.57 -0.88 -2.30 114.58 120.48 2h61 h GLU 86 Ca -0.00 -0.06 0.32 0.00 -1.18 0.00 0.00 59.36 58.44 2h61 h GLU 86 Cb 0.12 -0.06 -0.04 0.00 -0.16 0.00 0.00 28.75 28.60 2h61 h GLU 86 CO 0.01 0.38 0.82 0.35 -1.18 0.00 0.00 179.01 179.38 2h61 h PHE 87 N 0.27 0.00 -0.31 0.92 3.04 -1.47 -2.51 116.94 116.87 2h61 h PHE 87 Ca 0.08 0.00 0.00 0.00 3.98 0.00 0.00 57.97 62.03 2h61 h PHE 87 Cb 0.14 0.00 0.00 0.00 2.56 0.00 0.00 35.95 38.65 2h61 h PHE 87 CO -0.02 0.00 0.00 1.19 -2.02 0.00 0.00 178.31 177.46 2h61 n PHE 88 N -4.14 0.40 -3.60 0.41 3.72 -0.87 -4.84 117.46 108.53 2h61 n PHE 88 Ca 0.24 -0.20 -0.39 0.00 -0.05 0.00 0.00 57.45 57.05 2h61 n PHE 88 Cb 1.19 -0.00 -0.11 0.00 -0.94 0.00 0.00 39.48 39.62 2h61 n PHE 88 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 176.76 175.50 2h61 s GLU 89 N -1.60 3.49 0.00 -1.08 0.41 -0.95 -5.11 118.70 113.86 2h61 s GLU 89 Ca 0.37 -0.63 0.00 0.00 -0.41 0.00 0.00 54.97 54.29 2h61 s GLU 89 Cb 0.22 -3.66 0.00 0.00 -1.78 0.00 0.00 34.13 28.92 2h61 s GLU 89 CO 0.31 -0.39 0.49 0.72 -0.49 0.00 0.00 175.26 175.90