#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2a6r s LYS 2 N 0.00 4.55 -0.31 0.03 1.02 -0.48 -4.86 119.74 119.69 2a6r s LYS 2 Ca 0.00 1.20 -0.10 0.00 0.02 0.00 0.00 55.97 57.09 2a6r s LYS 2 Cb 0.00 -3.05 -0.01 0.00 -0.52 0.00 0.00 37.83 34.25 2a6r s LYS 2 CO 0.00 0.44 0.15 -1.17 -0.92 0.00 0.00 175.35 173.86 2a6r s LEU 3 N -1.59 4.11 -0.16 3.17 2.96 -1.26 0.14 118.68 126.05 2a6r s LEU 3 Ca 0.42 -0.52 -0.01 0.00 -0.22 0.00 0.00 54.13 53.81 2a6r s LEU 3 Cb -0.21 -2.00 -0.01 0.00 0.50 0.00 0.00 46.19 44.47 2a6r s LEU 3 CO 0.25 -0.19 -0.12 -0.63 -1.32 0.00 0.00 176.35 174.35 2a6r s ILE 4 N 1.62 3.00 -0.12 6.68 1.01 0.17 -4.97 121.20 128.58 2a6r s ILE 4 Ca 0.05 -0.66 -0.02 0.00 0.00 0.00 0.00 60.65 60.03 2a6r s ILE 4 Cb -0.17 -2.29 -0.03 0.00 0.01 0.00 0.00 42.46 39.98 2a6r s ILE 4 CO 0.06 0.50 -0.06 0.26 0.00 0.00 0.00 174.94 175.70 2a6r s TRP 5 N 0.79 2.98 0.80 3.97 0.52 -1.26 -0.30 118.94 126.43 2a6r s TRP 5 Ca -0.04 -0.18 -0.12 0.00 0.02 0.00 0.00 56.10 55.78 2a6r s TRP 5 Cb -0.15 -1.84 0.07 0.00 -1.15 0.00 0.00 33.47 30.40 2a6r s TRP 5 CO 0.01 0.12 1.10 -1.54 0.02 0.00 0.00 176.95 176.66 2a6r s SER 6 N -0.15 4.50 0.24 2.95 1.04 -1.14 -4.81 113.70 116.33 2a6r s SER 6 Ca 0.02 1.24 -0.06 0.00 0.48 0.00 0.00 55.95 57.63 2a6r s SER 6 Cb -0.13 -1.96 0.30 0.00 0.10 0.00 0.00 66.02 64.33 2a6r s SER 6 CO 0.03 -1.95 1.86 -0.33 0.98 0.00 0.00 173.24 173.82 2a6r h GLU 7 N -1.08 0.97 -0.36 4.02 5.08 -1.95 -1.78 114.58 119.49 2a6r h GLU 7 Ca -0.47 -0.06 -0.07 0.00 -1.00 0.00 0.00 59.36 57.76 2a6r h GLU 7 Cb 1.27 -0.22 -0.01 0.00 0.50 0.00 0.00 28.75 30.29 2a6r h GLU 7 CO 0.60 0.64 -0.06 0.93 -1.00 0.00 0.00 179.01 180.13 2a6r h GLU 8 N 1.00 0.67 -0.24 2.33 3.07 -1.91 -2.39 114.58 117.11 2a6r h GLU 8 Ca 0.36 -0.25 -0.12 0.00 -0.50 0.00 0.00 59.36 58.85 2a6r h GLU 8 Cb 0.10 -0.05 -0.01 0.00 -0.84 0.00 0.00 28.75 27.96 2a6r h GLU 8 CO -0.15 0.82 -0.36 0.66 -1.40 0.00 0.00 179.01 178.58 2a6r h SER 9 N 0.47 0.56 -0.62 1.42 4.64 -1.66 -1.18 113.55 117.18 2a6r h SER 9 Ca 0.09 -0.23 -0.06 0.00 -0.47 0.00 0.00 61.79 61.12 2a6r h SER 9 Cb 0.55 -0.16 -0.03 0.00 -0.31 0.00 0.00 62.40 62.46 2a6r h SER 9 CO 0.03 0.87 0.16 -0.25 -0.87 0.00 0.00 176.83 176.77 2a6r h TRP 10 N 0.45 1.04 -0.92 4.77 2.91 -1.29 -0.26 115.95 122.64 2a6r h TRP 10 Ca 0.05 -0.12 -0.01 0.00 1.13 0.00 0.00 58.89 59.94 2a6r h TRP 10 Cb 0.84 -0.29 -0.04 0.00 -0.51 0.00 0.00 29.16 29.15 2a6r h TRP 10 CO 0.03 0.87 0.54 -0.44 -1.03 0.00 0.00 178.44 178.41 2a6r h ASP 11 N 0.91 1.12 -0.32 2.65 3.32 -1.11 -0.50 116.42 122.48 2a6r h ASP 11 Ca 0.20 -0.07 0.02 0.00 0.02 0.00 0.00 57.03 57.19 2a6r h ASP 11 Cb 0.35 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.59 2a6r h ASP 11 CO 0.00 0.87 0.17 0.44 -1.72 0.00 0.00 179.24 179.00 2a6r h ASP 12 N 1.28 0.27 -0.63 6.45 3.32 -0.50 -0.81 116.42 125.79 2a6r h ASP 12 Ca 0.33 0.01 -0.01 0.00 0.02 0.00 0.00 57.03 57.37 2a6r h ASP 12 Cb -0.04 -0.05 -0.03 0.00 0.22 0.00 0.00 39.33 39.44 2a6r h ASP 12 CO -0.06 0.20 0.34 0.22 -1.72 0.00 0.00 179.24 178.22 2a6r h TYR 13 N 0.36 0.88 -0.58 4.55 3.20 -0.49 -1.91 116.97 122.98 2a6r h TYR 13 Ca 0.13 -0.03 -0.01 0.00 3.14 0.00 0.00 58.73 61.96 2a6r h TYR 13 Cb 0.03 -0.28 -0.03 0.00 1.54 0.00 0.00 36.73 37.99 2a6r h TYR 13 CO -0.09 0.64 0.32 -0.07 -1.64 0.00 0.00 178.16 177.32 2a6r h LEU 14 N 0.86 0.72 -0.58 2.82 3.38 -0.82 -1.81 115.31 119.87 2a6r h LEU 14 Ca 0.22 -0.09 0.07 0.00 0.09 0.00 0.00 57.88 58.17 2a6r h LEU 14 Cb 0.06 -0.18 -0.06 0.00 0.09 0.00 0.00 40.66 40.57 2a6r h LEU 14 CO -0.03 0.61 0.26 0.22 0.09 0.00 0.00 178.44 179.58 2a6r h TYR 15 N 0.78 0.46 -0.34 1.13 3.20 -0.72 -0.98 116.97 120.51 2a6r h TYR 15 Ca 0.20 0.03 -0.03 0.00 3.14 0.00 0.00 58.73 62.06 2a6r h TYR 15 Cb 0.05 -0.12 -0.02 0.00 1.54 0.00 0.00 36.73 38.18 2a6r h TYR 15 CO -0.01 0.17 0.06 -1.49 -1.64 0.00 0.00 178.16 175.26 2a6r h TRP 16 N 0.48 0.51 -0.04 -3.82 -0.00 -0.84 0.15 115.95 112.40 2a6r h TRP 16 Ca 0.28 -0.03 -0.06 0.00 -0.00 0.00 0.00 58.89 59.08 2a6r h TRP 16 Cb 0.27 -0.15 -0.01 0.00 -0.00 0.00 0.00 29.16 29.27 2a6r h TRP 16 CO -0.13 0.46 -0.26 1.96 -0.00 0.00 0.00 178.44 180.47 2a6r h GLN 17 N 0.49 0.06 0.00 0.49 4.20 -0.37 0.15 115.11 120.14 2a6r h GLN 17 Ca 0.11 -0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.81 2a6r h GLN 17 Cb 0.22 -0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.00 2a6r h GLN 17 CO -0.00 0.32 -0.81 0.39 -0.67 0.00 0.00 178.83 178.06 2a6r n GLU 18 N -4.21 0.37 -0.09 1.46 1.02 -0.59 -4.63 120.64 113.96 2a6r n GLU 18 Ca -0.02 0.07 -0.19 0.00 -0.02 0.00 0.00 57.16 57.01 2a6r n GLU 18 Cb 0.32 -1.70 -0.07 0.00 -0.02 0.00 0.00 31.44 29.98 2a6r n GLU 18 CO 0.00 0.00 0.00 2.41 1.18 0.00 0.00 177.13 180.72 2a6r n THR 19 N -2.21 1.03 -3.36 2.62 -1.04 0.43 -5.03 114.28 106.72 2a6r n THR 19 Ca 0.02 -0.28 -0.07 0.00 -2.04 0.00 0.00 64.05 61.68 2a6r n THR 19 Cb 0.46 -1.65 -0.07 0.00 -1.82 0.00 0.00 70.33 67.26 2a6r n THR 19 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 2a6r s ASP 20 N -6.52 -0.09 0.52 8.00 -1.08 0.47 -5.02 116.67 112.95 2a6r s ASP 20 Ca -0.26 0.44 0.17 0.00 -0.52 0.00 0.00 52.55 52.39 2a6r s ASP 20 Cb 0.09 1.32 1.31 0.00 -1.46 0.00 0.00 42.92 44.18 2a6r s ASP 20 CO 0.34 -0.28 2.15 0.11 0.52 0.00 0.00 175.17 178.01 2a6r h LYS 21 N 8.15 0.00 -0.64 4.34 1.79 -1.87 -2.31 116.57 126.03 2a6r h LYS 21 Ca -0.20 0.00 -0.07 0.00 -2.18 0.00 0.00 60.65 58.20 2a6r h LYS 21 Cb 1.15 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 31.77 2a6r h LYS 21 CO 0.25 0.00 0.11 0.00 -1.08 0.00 0.00 179.45 178.73 2a6r h ARG 22 N 0.00 1.03 -0.56 3.15 3.08 -1.95 -1.22 114.38 117.92 2a6r h ARG 22 Ca 0.01 -0.26 -0.11 0.00 0.07 0.00 0.00 59.98 59.69 2a6r h ARG 22 Cb 0.04 -0.13 -0.02 0.00 0.08 0.00 0.00 29.97 29.94 2a6r h ARG 22 CO -0.00 0.94 -0.09 0.82 -1.07 0.00 0.00 179.97 180.58 2a6r h ILE 23 N 0.97 1.27 -0.16 2.04 1.08 -1.78 -1.42 117.51 119.52 2a6r h ILE 23 Ca 0.20 -1.25 -0.00 0.00 -0.39 0.00 0.00 64.86 63.42 2a6r h ILE 23 Cb 0.41 0.93 -0.01 0.00 -3.07 0.00 0.00 36.82 35.08 2a6r h ILE 23 CO 0.01 0.44 0.09 0.58 -0.69 0.00 0.00 178.15 178.58 2a6r h VAL 24 N 0.93 1.08 -0.77 1.67 2.07 -1.32 -0.65 116.25 119.26 2a6r h VAL 24 Ca 0.15 -0.21 0.04 0.00 0.82 0.00 0.00 66.70 67.50 2a6r h VAL 24 Cb 0.66 0.94 -0.05 0.00 -1.52 0.00 0.00 31.29 31.31 2a6r h VAL 24 CO 0.05 0.08 0.48 0.11 0.02 0.00 0.00 177.57 178.30 2a6r h LYS 25 N 0.17 0.88 -0.59 1.57 1.57 -1.08 0.03 116.57 119.13 2a6r h LYS 25 Ca 0.06 -0.05 -0.02 0.00 -1.87 0.00 0.00 60.65 58.76 2a6r h LYS 25 Cb 0.04 -0.20 -0.03 0.00 0.08 0.00 0.00 32.23 32.13 2a6r h LYS 25 CO -0.01 0.58 0.28 -0.22 -0.57 0.00 0.00 179.45 179.51 2a6r h LYS 26 N 0.90 0.85 -0.38 3.15 1.63 -0.96 0.28 116.57 122.04 2a6r h LYS 26 Ca 0.32 -0.13 -0.01 0.00 -0.85 0.00 0.00 60.65 59.99 2a6r h LYS 26 Cb 0.09 -0.15 -0.02 0.00 -0.60 0.00 0.00 32.23 31.55 2a6r h LYS 26 CO -0.14 0.69 0.19 0.82 -3.45 0.00 0.00 179.45 177.56 2a6r h ILE 27 N 0.80 1.16 -0.59 2.00 2.04 -0.45 0.77 117.51 123.24 2a6r h ILE 27 Ca 0.20 -0.45 0.02 0.00 1.00 0.00 0.00 64.86 65.63 2a6r h ILE 27 Cb 0.12 0.76 -0.04 0.00 -0.74 0.00 0.00 36.82 36.93 2a6r h ILE 27 CO -0.03 0.17 0.37 0.78 0.00 0.00 0.00 178.15 179.44 2a6r h ASN 28 N 0.48 0.61 -0.61 1.72 2.35 -0.64 -0.15 115.58 119.34 2a6r h ASN 28 Ca 0.13 -0.00 -0.00 0.00 -0.55 0.00 0.00 56.30 55.88 2a6r h ASN 28 Cb 0.10 -0.13 -0.03 0.00 0.05 0.00 0.00 38.32 38.31 2a6r h ASN 28 CO -0.02 0.43 0.37 -0.08 -1.65 0.00 0.00 177.43 176.48 2a6r h GLU 29 N 0.73 0.82 -0.65 0.81 4.81 0.03 -1.26 114.58 119.88 2a6r h GLU 29 Ca 0.23 -0.07 -0.08 0.00 -0.13 0.00 0.00 59.36 59.31 2a6r h GLU 29 Cb -0.01 -0.17 -0.03 0.00 0.63 0.00 0.00 28.75 29.18 2a6r h GLU 29 CO -0.09 0.59 0.10 -0.07 -0.73 0.00 0.00 179.01 178.81 2a6r h LEU 30 N 0.82 1.04 -0.16 1.64 3.38 -0.34 -1.64 115.31 120.05 2a6r h LEU 30 Ca 0.22 -0.26 -0.01 0.00 0.09 0.00 0.00 57.88 57.92 2a6r h LEU 30 Cb -0.02 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.44 2a6r h LEU 30 CO -0.04 1.04 0.08 0.40 0.09 0.00 0.00 178.44 180.01 2a6r h ILE 31 N 1.00 1.13 -0.45 1.22 2.04 -0.73 -0.00 117.51 121.72 2a6r h ILE 31 Ca 0.20 -0.37 0.03 0.00 1.00 0.00 0.00 64.86 65.72 2a6r h ILE 31 Cb 0.45 1.08 -0.04 0.00 -0.74 0.00 0.00 36.82 37.57 2a6r h ILE 31 CO 0.01 0.12 0.24 0.50 0.00 0.00 0.00 178.15 179.02 2a6r h LYS 32 N 0.13 0.46 -0.58 2.37 3.64 -1.11 -1.66 116.57 119.83 2a6r h LYS 32 Ca 0.06 -0.03 -0.07 0.00 -1.27 0.00 0.00 60.65 59.34 2a6r h LYS 32 Cb 0.12 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 31.81 2a6r h LYS 32 CO -0.01 0.31 0.09 0.22 -2.27 0.00 0.00 179.45 177.79 2a6r h ASP 33 N 0.48 0.88 -0.11 4.20 3.58 -1.12 -2.50 116.42 121.82 2a6r h ASP 33 Ca 0.19 -0.19 -0.03 0.00 0.42 0.00 0.00 57.03 57.41 2a6r h ASP 33 Cb 0.07 -0.23 -0.01 0.00 1.72 0.00 0.00 39.33 40.88 2a6r h ASP 33 CO -0.12 0.89 -0.02 0.74 -2.88 0.00 0.00 179.24 177.85 2a6r h THR 34 N 0.88 1.15 -0.65 2.25 2.02 -0.41 0.32 112.91 118.47 2a6r h THR 34 Ca 0.18 -0.60 -0.06 0.00 0.77 0.00 0.00 66.41 66.70 2a6r h THR 34 Cb 0.39 1.00 -0.03 0.00 -1.74 0.00 0.00 68.15 67.78 2a6r h THR 34 CO 0.01 0.20 0.16 0.03 0.37 0.00 0.00 175.52 176.28 2a6r h ARG 35 N 0.32 1.03 0.38 6.66 3.08 -0.87 -2.04 114.38 122.95 2a6r h ARG 35 Ca 0.07 -0.23 -0.02 0.00 0.07 0.00 0.00 59.98 59.87 2a6r h ARG 35 Cb 0.25 -0.14 0.00 0.00 0.08 0.00 0.00 29.97 30.16 2a6r h ARG 35 CO 0.01 0.91 -0.18 -0.09 -1.07 0.00 0.00 179.97 179.54 2a6r h ARG 36 N 0.98 -0.50 -3.24 0.04 2.43 -1.03 -3.41 114.38 109.65 2a6r h ARG 36 Ca 0.21 0.03 -0.59 0.00 -0.81 0.00 0.00 59.98 58.82 2a6r h ARG 36 Cb 0.35 0.11 -0.40 0.00 -0.42 0.00 0.00 29.97 29.61 2a6r h ARG 36 CO 0.00 -0.21 -0.76 0.95 -1.51 0.00 0.00 179.97 178.44 2a6r s THR 37 N -3.86 0.98 0.24 0.20 -4.23 -0.03 -5.04 115.64 103.91 2a6r s THR 37 Ca -0.11 -1.85 -0.06 0.00 -1.18 0.00 0.00 61.69 58.49 2a6r s THR 37 Cb 0.01 -1.72 0.24 0.00 1.34 0.00 0.00 72.50 72.37 2a6r s THR 37 CO 0.39 -0.79 1.67 -0.65 -0.54 0.00 0.00 174.62 174.70 2a6r h PRO 38 N 7.48 0.21 -0.41 3.99 0.11 -1.59 -2.90 132.00 138.88 2a6r h PRO 38 Ca -0.07 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 66.03 2a6r h PRO 38 Cb 0.98 -0.05 0.00 0.00 0.11 0.00 0.00 31.00 32.04 2a6r h PRO 38 CO 0.45 0.14 0.00 1.19 -0.21 0.00 0.00 178.00 179.57 2a6r n PHE 39 N -5.21 1.21 -3.74 0.65 0.99 -1.26 -4.90 117.46 105.19 2a6r n PHE 39 Ca 0.14 -0.74 -0.10 0.00 -0.00 0.00 0.00 57.45 56.75 2a6r n PHE 39 Cb 0.46 -0.30 -0.05 0.00 -1.00 0.00 0.00 39.48 38.60 2a6r n PHE 39 CO 0.00 0.00 0.00 -1.21 -0.00 0.00 0.00 176.76 175.55 2a6r s GLU 40 N -2.36 1.20 0.00 -1.08 2.02 -1.10 -4.82 118.70 112.57 2a6r s GLU 40 Ca 0.44 -0.87 0.00 0.00 0.02 0.00 0.00 54.97 54.56 2a6r s GLU 40 Cb 0.32 0.47 0.00 0.00 0.10 0.00 0.00 34.13 35.02 2a6r s GLU 40 CO 0.14 -0.48 0.00 0.41 0.02 0.00 0.00 175.26 175.35 2a6r n GLY 41 N -0.26 0.36 3.77 -1.39 0.00 -1.26 -4.59 105.19 101.81 2a6r n GLY 41 Ca -0.12 -1.78 -0.40 0.00 0.00 0.00 0.00 46.02 43.72 2a6r n GLY 41 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2a6r s LYS 42 N 0.00 3.66 -0.23 1.61 1.02 -1.26 -3.36 119.74 121.18 2a6r s LYS 42 Ca 0.00 2.42 0.00 0.00 0.02 0.00 0.00 55.97 58.41 2a6r s LYS 42 Cb 0.00 -2.64 0.00 0.00 -0.52 0.00 0.00 37.83 34.67 2a6r s LYS 42 CO 0.00 -0.84 0.00 0.41 -0.92 0.00 0.00 175.35 174.00 2a6r n GLY 43 N 0.58 0.56 3.82 -3.33 0.00 -1.26 -4.27 105.19 101.28 2a6r n GLY 43 Ca 0.05 -0.74 -0.30 0.00 0.00 0.00 0.00 46.02 45.04 2a6r n GLY 43 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 2a6r n LYS 44 N -2.82 -1.14 -1.64 1.61 4.81 -1.21 -0.52 118.16 117.25 2a6r n LYS 44 Ca -0.02 0.59 -0.47 0.00 -0.87 0.00 0.00 58.31 57.54 2a6r n LYS 44 Cb 0.09 -2.70 -0.04 0.00 0.02 0.00 0.00 35.03 32.39 2a6r n LYS 44 CO 0.00 0.00 0.00 -2.30 1.17 0.00 0.00 177.40 176.27 2a6r n PRO 45 N -3.37 1.80 -3.87 1.64 -0.02 -1.26 -4.69 135.00 125.23 2a6r n PRO 45 Ca -0.23 0.65 -0.11 0.00 -2.02 0.00 0.00 63.50 61.79 2a6r n PRO 45 Cb 0.64 -2.32 -0.12 0.00 -0.02 0.00 0.00 33.50 31.69 2a6r n PRO 45 CO 0.00 0.00 0.00 -1.83 1.98 0.00 0.00 175.50 175.65 2a6r s GLU 46 N 0.18 0.26 0.18 -0.52 -1.05 -0.68 -4.92 118.70 112.16 2a6r s GLU 46 Ca 0.75 -0.16 -0.30 0.00 -0.15 0.00 0.00 54.97 55.12 2a6r s GLU 46 Cb -0.74 0.11 -0.08 0.00 -0.44 0.00 0.00 34.13 32.99 2a6r s GLU 46 CO 0.46 -0.05 0.94 -1.25 0.95 0.00 0.00 175.26 176.31 2a6r s PRO 47 N -0.65 4.78 0.76 -4.83 0.04 -1.26 -0.89 135.00 132.96 2a6r s PRO 47 Ca -0.07 1.46 -0.09 0.00 0.04 0.00 0.00 61.00 62.33 2a6r s PRO 47 Cb -0.04 -3.32 0.07 0.00 0.04 0.00 0.00 34.50 31.25 2a6r s PRO 47 CO 0.00 0.40 1.10 -0.51 0.04 0.00 0.00 177.00 178.03 2a6r s LEU 48 N -0.70 2.65 0.31 -3.56 1.43 0.19 -4.92 118.68 114.09 2a6r s LEU 48 Ca 0.43 0.62 0.03 0.00 -1.03 0.00 0.00 54.13 54.18 2a6r s LEU 48 Cb -0.25 -3.18 -0.04 0.00 0.03 0.00 0.00 46.19 42.76 2a6r s LEU 48 CO 0.31 -1.77 0.15 -0.54 0.23 0.00 0.00 176.35 174.72 2a6r s LYS 49 N -5.43 1.62 8.00 1.70 1.02 -1.26 -4.28 119.74 121.11 2a6r s LYS 49 Ca 0.61 -1.93 0.00 0.00 0.02 0.00 0.00 55.97 54.68 2a6r s LYS 49 Cb -0.11 -0.18 0.00 0.00 -0.52 0.00 0.00 37.83 37.02 2a6r s LYS 49 CO 0.47 -0.44 0.00 0.72 -0.92 0.00 0.00 175.35 175.19 2a6r n HIS 50 N -0.61 0.00 0.29 3.18 8.25 -1.26 -1.41 115.22 123.66 2a6r n HIS 50 Ca 0.00 0.00 0.07 0.00 -0.26 0.00 0.00 57.72 57.53 2a6r n HIS 50 Cb 0.65 0.00 0.31 0.00 1.12 0.00 0.00 29.99 32.07 2a6r n HIS 50 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 2a6r n ASN 51 N 8.94 0.24 -0.52 0.41 6.94 -1.26 -1.79 115.26 128.21 2a6r n ASN 51 Ca 0.00 0.58 0.07 0.00 -0.02 0.00 0.00 54.58 55.21 2a6r n ASN 51 Cb 0.00 -0.62 0.18 0.00 -2.36 0.00 0.00 39.78 36.97 2a6r n ASN 51 CO 0.00 0.00 0.00 0.18 -1.03 0.00 0.00 177.26 176.41 2a6r n LEU 52 N -1.79 3.07 -4.76 -4.53 4.77 -0.50 -5.02 117.00 108.24 2a6r n LEU 52 Ca 0.01 -2.70 -0.41 0.00 -0.03 0.00 0.00 56.01 52.89 2a6r n LEU 52 Cb 0.12 -0.38 -0.01 0.00 -2.33 0.00 0.00 43.42 40.81 2a6r n LEU 52 CO 0.11 0.67 1.16 -0.55 -1.33 0.00 0.00 177.39 177.45 2a6r s SER 53 N -1.85 6.44 0.00 -1.43 0.15 -0.74 -1.79 113.70 114.48 2a6r s SER 53 Ca 0.30 2.92 0.00 0.00 0.70 0.00 0.00 55.95 59.88 2a6r s SER 53 Cb 0.24 -2.65 0.00 0.00 -1.71 0.00 0.00 66.02 61.90 2a6r s SER 53 CO 0.08 -0.83 0.00 0.61 1.20 0.00 0.00 173.24 174.29 2a6r n GLY 54 N 1.40 2.78 3.79 9.45 0.00 -1.26 -4.98 105.19 116.37 2a6r n GLY 54 Ca 0.04 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.81 2a6r n GLY 54 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2a6r s PHE 55 N -2.58 3.11 0.24 1.61 0.40 -0.74 -4.64 117.98 115.38 2a6r s PHE 55 Ca 0.00 -0.05 0.10 0.00 -0.60 0.00 0.00 56.93 56.38 2a6r s PHE 55 Cb 0.00 -1.47 -0.05 0.00 0.51 0.00 0.00 43.02 42.01 2a6r s PHE 55 CO 0.00 0.52 -0.18 -1.58 0.70 0.00 0.00 175.22 174.68 2a6r s TRP 56 N -1.84 2.03 -0.01 0.36 0.52 0.14 -0.63 118.94 119.50 2a6r s TRP 56 Ca 0.31 -0.44 0.02 0.00 0.02 0.00 0.00 56.10 56.01 2a6r s TRP 56 Cb -0.09 -0.91 0.00 0.00 -1.15 0.00 0.00 33.47 31.32 2a6r s TRP 56 CO 0.23 0.55 -0.06 0.45 0.02 0.00 0.00 176.95 178.15 2a6r s SER 57 N -3.38 0.76 0.08 2.95 0.15 -0.07 -0.77 113.70 113.42 2a6r s SER 57 Ca 0.26 -0.11 0.07 0.00 0.70 0.00 0.00 55.95 56.87 2a6r s SER 57 Cb -0.03 -0.15 -0.03 0.00 -1.71 0.00 0.00 66.02 64.09 2a6r s SER 57 CO 0.11 0.05 -0.18 -0.13 1.20 0.00 0.00 173.24 174.29 2a6r s ARG 58 N 0.08 1.02 -0.16 5.44 0.52 -0.53 -1.68 118.95 123.64 2a6r s ARG 58 Ca -0.01 -1.03 -0.29 0.00 -0.52 0.00 0.00 55.73 53.88 2a6r s ARG 58 Cb -0.05 -1.16 -0.00 0.00 0.52 0.00 0.00 34.95 34.26 2a6r s ARG 58 CO -0.00 0.27 1.02 1.03 0.02 0.00 0.00 175.30 177.64 2a6r s ARG 59 N -1.71 4.35 -0.21 3.54 0.52 0.32 -0.49 118.95 125.27 2a6r s ARG 59 Ca 0.03 1.37 -0.18 0.00 -0.52 0.00 0.00 55.73 56.43 2a6r s ARG 59 Cb -0.10 -3.59 -0.19 0.00 0.52 0.00 0.00 34.95 31.59 2a6r s ARG 59 CO 0.03 -0.46 0.16 -0.89 0.02 0.00 0.00 175.30 174.16 2a6r n ILE 60 N 4.91 1.57 -3.99 1.52 5.41 -0.16 -4.52 119.36 124.10 2a6r n ILE 60 Ca 0.10 -0.16 -0.13 0.00 1.00 0.00 0.00 62.75 63.56 2a6r n ILE 60 Cb 0.47 -1.97 -0.03 0.00 -0.71 0.00 0.00 39.64 37.41 2a6r n ILE 60 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 176.55 176.90 2a6r n THR 61 N -4.26 0.00 -0.33 1.39 -2.24 -0.66 -4.97 114.28 103.20 2a6r n THR 61 Ca -0.35 -1.56 -0.03 0.00 -2.27 0.00 0.00 64.05 59.84 2a6r n THR 61 Cb 0.76 0.98 0.12 0.00 -2.10 0.00 0.00 70.33 70.09 2a6r n THR 61 CO 0.00 0.00 0.00 -0.08 -0.57 0.00 0.00 175.07 174.42 2a6r h GLU 62 N 0.00 1.24 0.04 -0.78 4.57 -2.01 -3.16 114.58 114.48 2a6r h GLU 62 Ca -0.25 -0.12 -0.26 0.00 -1.18 0.00 0.00 59.36 57.55 2a6r h GLU 62 Cb 1.07 -0.25 -0.03 0.00 -0.16 0.00 0.00 28.75 29.38 2a6r h GLU 62 CO 0.34 0.88 -1.35 0.93 -1.18 0.00 0.00 179.01 178.62 2a6r h GLU 63 N 1.25 0.09 -5.52 1.92 3.07 -1.96 -3.47 114.58 109.97 2a6r h GLU 63 Ca 0.32 -0.15 -0.66 0.00 -0.50 0.00 0.00 59.36 58.37 2a6r h GLU 63 Cb -0.03 0.06 -0.26 0.00 -0.84 0.00 0.00 28.75 27.68 2a6r h GLU 63 CO -0.06 0.92 -0.76 -1.01 -1.40 0.00 0.00 179.01 176.70 2a6r s HIS 64 N -2.65 2.80 0.09 4.33 3.76 -1.19 -3.55 115.29 118.87 2a6r s HIS 64 Ca -0.04 -0.53 0.09 0.00 -0.15 0.00 0.00 55.06 54.43 2a6r s HIS 64 Cb 0.08 -1.81 -0.03 0.00 1.11 0.00 0.00 32.58 31.93 2a6r s HIS 64 CO 0.83 -0.12 -0.24 1.03 -0.85 0.00 0.00 174.74 175.39 2a6r s ARG 65 N 0.13 1.37 -0.42 1.40 1.81 0.41 -0.99 118.95 122.66 2a6r s ARG 65 Ca -0.06 -1.17 -0.18 0.00 -1.72 0.00 0.00 55.73 52.59 2a6r s ARG 65 Cb -0.15 -1.67 0.02 0.00 -0.45 0.00 0.00 34.95 32.70 2a6r s ARG 65 CO 0.05 0.41 0.51 -1.17 -0.68 0.00 0.00 175.30 174.41 2a6r s LEU 66 N -1.71 4.71 -0.20 2.53 2.96 0.36 -3.71 118.68 123.62 2a6r s LEU 66 Ca 0.10 -0.52 -0.10 0.00 -0.22 0.00 0.00 54.13 53.39 2a6r s LEU 66 Cb -0.10 -2.51 -0.05 0.00 0.50 0.00 0.00 46.19 44.03 2a6r s LEU 66 CO 0.04 -0.64 0.12 -0.69 -1.32 0.00 0.00 176.35 173.86 2a6r s VAL 67 N 2.38 5.33 0.24 1.68 1.01 0.11 -1.45 120.40 129.69 2a6r s VAL 67 Ca 0.16 0.16 -0.12 0.00 0.00 0.00 0.00 61.98 62.18 2a6r s VAL 67 Cb -0.16 -3.43 -0.00 0.00 0.00 0.00 0.00 36.38 32.79 2a6r s VAL 67 CO 0.15 0.44 0.45 -0.72 0.00 0.00 0.00 175.10 175.42 2a6r s TYR 68 N 0.36 0.38 0.03 5.22 -0.85 0.05 -0.20 117.35 122.35 2a6r s TYR 68 Ca 0.07 -0.73 0.02 0.00 -0.52 0.00 0.00 57.07 55.91 2a6r s TYR 68 Cb -0.11 0.14 -0.02 0.00 0.38 0.00 0.00 41.96 42.35 2a6r s TYR 68 CO -0.02 -0.95 -0.06 0.00 -1.52 0.00 0.00 175.55 173.00 2a6r s ALA 69 N -4.01 0.46 -0.11 9.51 0.00 0.16 0.28 121.76 128.03 2a6r s ALA 69 Ca 0.22 -0.62 0.03 0.00 0.00 0.00 0.00 51.96 51.59 2a6r s ALA 69 Cb -0.00 0.03 -0.00 0.00 0.00 0.00 0.00 23.12 23.15 2a6r s ALA 69 CO 0.08 -0.02 -0.20 0.08 0.00 0.00 0.00 175.76 175.70 2a6r s VAL 70 N -1.13 2.36 0.31 0.00 1.01 -1.26 -0.50 120.40 121.18 2a6r s VAL 70 Ca -0.09 -0.91 0.02 0.00 0.00 0.00 0.00 61.98 61.00 2a6r s VAL 70 Cb -0.08 -1.94 0.02 0.00 0.00 0.00 0.00 36.38 34.38 2a6r s VAL 70 CO 0.00 0.55 0.13 0.35 0.00 0.00 0.00 175.10 176.13 2a6r n THR 71 N 3.60 0.00 0.16 3.92 -2.24 -0.40 -4.99 114.28 114.33 2a6r n THR 71 Ca -0.19 -1.33 0.16 0.00 -2.27 0.00 0.00 64.05 60.42 2a6r n THR 71 Cb 0.53 0.00 0.75 0.00 -2.10 0.00 0.00 70.33 69.51 2a6r n THR 71 CO 0.00 0.00 0.00 -2.24 -0.57 0.00 0.00 175.07 172.26 2a6r h ASP 72 N 0.53 0.00 0.00 3.42 2.03 -2.04 -3.26 116.42 117.10 2a6r h ASP 72 Ca -0.22 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.08 2a6r h ASP 72 Cb 0.74 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.24 2a6r h ASP 72 CO 0.36 0.00 -0.29 -0.90 -1.03 0.00 0.00 179.24 177.38 2a6r n ASP 73 N -4.14 0.00 -3.98 4.15 5.75 -1.26 -5.06 116.55 112.01 2a6r n ASP 73 Ca 0.03 -1.58 -0.10 0.00 -0.01 0.00 0.00 54.79 53.13 2a6r n ASP 73 Cb 0.35 -0.12 -0.11 0.00 -1.03 0.00 0.00 41.12 40.21 2a6r n ASP 73 CO 0.00 0.00 0.00 -0.44 -0.11 0.00 0.00 177.20 176.65 2a6r s SER 74 N -0.58 0.33 -0.28 -1.12 0.01 -1.23 -1.39 113.70 109.43 2a6r s SER 74 Ca 0.00 -0.44 -0.01 0.00 1.31 0.00 0.00 55.95 56.81 2a6r s SER 74 Cb 0.00 0.07 0.05 0.00 0.21 0.00 0.00 66.02 66.35 2a6r s SER 74 CO 0.00 -0.24 -0.03 -0.22 0.41 0.00 0.00 173.24 173.16 2a6r s LEU 75 N -1.28 3.70 -0.24 2.44 2.96 0.12 -1.27 118.68 125.10 2a6r s LEU 75 Ca -0.13 -1.23 -0.12 0.00 -0.22 0.00 0.00 54.13 52.44 2a6r s LEU 75 Cb -0.09 -1.67 -0.05 0.00 0.50 0.00 0.00 46.19 44.88 2a6r s LEU 75 CO -0.01 -0.23 0.21 -0.22 -1.32 0.00 0.00 176.35 174.79 2a6r s LEU 76 N 1.24 4.10 -0.38 -0.68 2.96 0.34 -0.66 118.68 125.61 2a6r s LEU 76 Ca -0.05 0.16 -0.15 0.00 -0.22 0.00 0.00 54.13 53.87 2a6r s LEU 76 Cb -0.19 -2.18 0.00 0.00 0.50 0.00 0.00 46.19 44.32 2a6r s LEU 76 CO -0.02 0.02 0.33 -0.63 -1.32 0.00 0.00 176.35 174.73 2a6r s ILE 77 N 1.24 5.21 -0.00 6.68 -1.09 0.59 -0.67 121.20 133.15 2a6r s ILE 77 Ca 0.09 -0.30 -0.02 0.00 -2.23 0.00 0.00 60.65 58.19 2a6r s ILE 77 Cb -0.14 -3.87 -0.27 0.00 -1.58 0.00 0.00 42.46 36.59 2a6r s ILE 77 CO 0.06 -0.20 0.84 0.00 -1.23 0.00 0.00 174.94 174.41 2a6r h ALA 78 N 8.57 0.31 -2.30 9.38 0.00 -0.88 -3.02 119.26 131.31 2a6r h ALA 78 Ca -0.29 -1.13 0.01 0.00 0.00 0.00 0.00 54.91 53.50 2a6r h ALA 78 Cb 1.13 0.30 -0.17 0.00 0.00 0.00 0.00 17.79 19.05 2a6r h ALA 78 CO 0.71 1.17 0.31 0.00 0.00 0.00 0.00 179.25 181.44 2a6r s ALA 79 N -2.62 -1.75 -0.14 0.00 0.00 -1.07 -4.11 121.76 112.07 2a6r s ALA 79 Ca -0.09 1.04 0.18 0.00 0.00 0.00 0.00 51.96 53.09 2a6r s ALA 79 Cb 0.07 0.25 0.36 0.00 0.00 0.00 0.00 23.12 23.80 2a6r s ALA 79 CO 0.85 -0.55 1.18 0.00 0.00 0.00 0.00 175.76 177.25 2a6r s ARG 81 N -1.09 0.50 1.81 0.00 3.52 -1.24 -4.77 118.95 117.68 2a6r s ARG 81 Ca 0.21 0.73 0.00 0.00 -0.13 0.00 0.00 55.73 56.54 2a6r s ARG 81 Cb 0.30 0.16 0.00 0.00 -1.56 0.00 0.00 34.95 33.86 2a6r s ARG 81 CO -0.09 -0.10 0.00 0.66 -0.81 0.00 0.00 175.30 174.96 2a6r n TYR 82 N 3.38 -1.55 0.46 5.12 0.53 -1.25 -3.77 117.16 120.07 2a6r n TYR 82 Ca -0.17 0.00 0.13 0.00 -1.02 0.00 0.00 57.90 56.84 2a6r n TYR 82 Cb 0.56 0.20 0.43 0.00 -1.03 0.00 0.00 39.34 39.50 2a6r n TYR 82 CO 0.00 0.00 0.00 0.45 -1.02 0.00 0.00 176.86 176.29 2a6r h HIS 83 N 0.00 0.00 0.00 -0.72 3.86 -1.88 0.12 115.15 116.52 2a6r h HIS 83 Ca 0.00 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.21 2a6r h HIS 83 Cb 0.00 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.47 2a6r h HIS 83 CO 0.00 0.00 0.00 2.48 0.86 0.00 0.00 177.93 181.27