#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3f1g s ILE 3 N 0.00 4.44 0.25 0.52 1.09 -1.26 -4.99 121.20 121.25 3f1g s ILE 3 Ca 0.00 1.74 -0.30 0.00 -1.10 0.00 0.00 60.65 60.99 3f1g s ILE 3 Cb 0.00 -4.12 -0.10 0.00 -1.06 0.00 0.00 42.46 37.18 3f1g s ILE 3 CO 0.00 -0.09 1.48 0.42 -0.10 0.00 0.00 174.94 176.65 3f1g s THR 4 N 2.87 2.52 0.47 2.92 -4.23 -1.26 -4.82 115.64 114.11 3f1g s THR 4 Ca 0.52 0.43 0.15 0.00 -1.18 0.00 0.00 61.69 61.61 3f1g s THR 4 Cb -0.20 -3.28 0.31 0.00 1.34 0.00 0.00 72.50 70.67 3f1g s THR 4 CO 0.15 0.07 2.05 0.07 -0.54 0.00 0.00 174.62 176.42 3f1g h LYS 5 N 5.10 0.26 -0.25 3.99 -0.00 -1.97 0.72 116.57 124.41 3f1g h LYS 5 Ca -0.46 -0.02 -0.03 0.00 -0.00 0.00 0.00 60.65 60.14 3f1g h LYS 5 Cb 1.22 -0.06 -0.01 0.00 -0.00 0.00 0.00 32.23 33.38 3f1g h LYS 5 CO 0.79 0.17 0.03 1.49 -0.00 0.00 0.00 179.45 181.93 3f1g h GLU 6 N 0.27 0.42 0.00 0.07 4.81 -2.00 0.04 114.58 118.20 3f1g h GLU 6 Ca 0.17 -0.12 -0.07 0.00 -0.13 0.00 0.00 59.36 59.21 3f1g h GLU 6 Cb 0.32 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.64 3f1g h GLU 6 CO -0.03 0.57 -0.33 1.49 -0.73 0.00 0.00 179.01 179.97 3f1g h GLU 7 N 0.22 0.00 -0.37 1.92 4.81 -1.54 -2.47 114.58 117.15 3f1g h GLU 7 Ca 0.07 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 59.28 3f1g h GLU 7 Cb 0.36 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.72 3f1g h GLU 7 CO 0.01 0.33 0.14 -0.22 -0.73 0.00 0.00 179.01 178.54 3f1g h LYS 8 N 0.00 0.56 0.07 1.92 3.11 0.11 -3.08 116.57 119.26 3f1g h LYS 8 Ca -0.00 -0.11 -0.00 0.00 -2.81 0.00 0.00 60.65 57.73 3f1g h LYS 8 Cb 0.70 -0.09 0.00 0.00 -1.00 0.00 0.00 32.23 31.85 3f1g h LYS 8 CO 0.04 0.55 -0.03 1.96 -2.81 0.00 0.00 179.45 179.15 3f1g h GLN 9 N 0.45 -0.09 -0.94 1.90 1.08 -0.82 -2.69 115.11 113.98 3f1g h GLN 9 Ca 0.12 0.01 0.33 0.00 -1.45 0.00 0.00 58.65 57.66 3f1g h GLN 9 Cb 0.20 0.02 -0.17 0.00 -0.05 0.00 0.00 27.48 27.48 3f1g h GLN 9 CO -0.01 0.15 0.28 1.63 -0.95 0.00 0.00 178.83 179.94 3f1g n LYS 10 N -5.02 -0.07 -0.02 1.46 5.02 -0.95 0.31 118.16 118.89 3f1g n LYS 10 Ca -0.08 1.35 -0.15 0.00 -2.02 0.00 0.00 58.31 57.41 3f1g n LYS 10 Cb 0.16 -2.30 -0.11 0.00 -0.02 0.00 0.00 35.03 32.77 3f1g n LYS 10 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 3f1g h VAL 11 N 0.00 1.50 -0.31 -0.18 2.07 -1.48 -2.10 116.25 115.75 3f1g h VAL 11 Ca 0.70 -1.87 0.07 0.00 0.82 0.00 0.00 66.70 66.41 3f1g h VAL 11 Cb 1.69 2.62 -0.08 0.00 -1.52 0.00 0.00 31.29 34.00 3f1g h VAL 11 CO -0.80 0.52 -0.27 0.40 0.02 0.00 0.00 177.57 177.44 3f1g h ILE 12 N -0.39 0.33 -0.12 4.57 2.04 0.02 -2.67 117.51 121.30 3f1g h ILE 12 Ca -0.03 0.00 0.03 0.00 1.00 0.00 0.00 64.86 65.86 3f1g h ILE 12 Cb 1.00 0.33 -0.03 0.00 -0.74 0.00 0.00 36.82 37.38 3f1g h ILE 12 CO 0.06 0.00 -0.07 1.56 0.00 0.00 0.00 178.15 179.69 3f1g h GLN 13 N -0.24 -0.07 0.00 2.37 1.08 -0.14 -0.04 115.11 118.07 3f1g h GLN 13 Ca 0.16 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.36 3f1g h GLN 13 Cb 0.49 0.02 0.00 0.00 -0.05 0.00 0.00 27.48 27.93 3f1g h GLN 13 CO -0.45 -0.05 0.05 0.93 -0.95 0.00 0.00 178.83 178.36 3f1g h GLU 14 N -0.07 0.00 0.00 1.46 4.39 -1.04 -3.02 114.58 116.29 3f1g h GLU 14 Ca 0.07 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.77 3f1g h GLU 14 Cb 0.18 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.83 3f1g h GLU 14 CO -0.16 0.00 0.00 1.19 -1.16 0.00 0.00 179.01 178.88 3f1g n PHE 15 N -2.55 0.00 -1.92 4.33 0.99 -0.82 -4.98 117.46 112.51 3f1g n PHE 15 Ca -0.02 0.00 -0.42 0.00 -0.00 0.00 0.00 57.45 57.01 3f1g n PHE 15 Cb 0.09 0.00 -0.03 0.00 -1.00 0.00 0.00 39.48 38.55 3f1g n PHE 15 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 3f1g s ALA 16 N -0.07 3.63 -2.01 4.37 0.00 -0.09 -4.21 121.76 123.38 3f1g s ALA 16 Ca 0.00 1.10 0.06 0.00 0.00 0.00 0.00 51.96 53.11 3f1g s ALA 16 Cb 0.00 -3.75 0.27 0.00 0.00 0.00 0.00 23.12 19.64 3f1g s ALA 16 CO 0.00 -1.33 1.18 2.89 0.00 0.00 0.00 175.76 178.50 3f1g n ARG 17 N 6.69 1.15 -3.65 0.00 1.85 -1.26 -4.69 116.66 116.75 3f1g n ARG 17 Ca 0.17 -0.24 -0.01 0.00 -1.00 0.00 0.00 57.85 56.78 3f1g n ARG 17 Cb 0.42 -1.11 -0.06 0.00 -1.05 0.00 0.00 32.46 30.66 3f1g n ARG 17 CO 0.00 0.00 0.00 -0.59 -0.01 0.00 0.00 177.63 177.03 3f1g s PHE 18 N -1.92 -0.34 -0.34 2.89 -0.12 -1.26 -5.08 117.98 111.81 3f1g s PHE 18 Ca 0.10 0.68 -0.44 0.00 -0.05 0.00 0.00 56.93 57.21 3f1g s PHE 18 Cb 0.05 0.22 -0.20 0.00 -0.63 0.00 0.00 43.02 42.46 3f1g s PHE 18 CO 0.07 -0.17 1.46 -2.30 -0.05 0.00 0.00 175.22 174.23 3f1g n PRO 19 N 3.33 0.09 0.00 1.99 -0.02 -1.26 -0.72 135.00 138.41 3f1g n PRO 19 Ca -0.18 0.03 0.00 0.00 -2.02 0.00 0.00 63.50 61.34 3f1g n PRO 19 Cb 0.57 -1.55 0.00 0.00 -0.02 0.00 0.00 33.50 32.50 3f1g n PRO 19 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3f1g n GLY 20 N 3.31 0.19 3.57 -1.23 0.00 -1.26 -5.03 105.19 104.74 3f1g n GLY 20 Ca 0.28 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.89 3f1g n GLY 20 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3f1g s ASP 21 N -2.38 5.35 -0.31 1.61 3.68 0.10 -4.85 116.67 119.88 3f1g s ASP 21 Ca 0.00 1.01 0.07 0.00 2.13 0.00 0.00 52.55 55.76 3f1g s ASP 21 Cb 0.00 -2.52 0.46 0.00 -1.45 0.00 0.00 42.92 39.41 3f1g s ASP 21 CO 0.00 -2.19 1.31 0.35 0.13 0.00 0.00 175.17 174.77 3f1g n THR 22 N 7.50 2.56 -0.54 1.71 -2.24 -1.26 -4.56 114.28 117.46 3f1g n THR 22 Ca 0.26 -3.68 0.00 0.00 -2.27 0.00 0.00 64.05 58.35 3f1g n THR 22 Cb 0.50 -0.83 0.00 0.00 -2.10 0.00 0.00 70.33 67.90 3f1g n THR 22 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3f1g n GLY 23 N -0.88 0.27 3.75 3.38 0.00 -1.26 -5.00 105.19 105.45 3f1g n GLY 23 Ca 0.39 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 46.04 3f1g n GLY 23 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3f1g s SER 24 N 0.00 5.14 0.50 1.61 0.15 -1.26 -4.78 113.70 115.06 3f1g s SER 24 Ca 0.00 2.43 0.23 0.00 0.70 0.00 0.00 55.95 59.31 3f1g s SER 24 Cb 0.00 -2.60 1.29 0.00 -1.71 0.00 0.00 66.02 63.00 3f1g s SER 24 CO 0.00 -1.63 1.96 0.71 1.20 0.00 0.00 173.24 175.48 3f1g h THR 25 N 0.89 0.74 0.65 6.45 1.35 -1.98 -0.99 112.91 120.02 3f1g h THR 25 Ca -0.51 -0.05 -0.03 0.00 -0.55 0.00 0.00 66.41 65.28 3f1g h THR 25 Cb 1.30 0.58 -0.01 0.00 -1.73 0.00 0.00 68.15 68.30 3f1g h THR 25 CO 0.55 0.03 -0.43 -0.33 -0.25 0.00 0.00 175.52 175.09 3f1g h GLU 26 N 0.14 -0.98 -0.21 4.72 4.39 -1.89 -2.17 114.58 118.57 3f1g h GLU 26 Ca 0.31 0.07 0.06 0.00 0.34 0.00 0.00 59.36 60.13 3f1g h GLU 26 Cb 1.03 0.22 -0.07 0.00 -0.10 0.00 0.00 28.75 29.83 3f1g h GLU 26 CO -0.04 -0.65 -0.29 0.28 -1.16 0.00 0.00 179.01 177.15 3f1g h VAL 27 N -1.01 0.32 -0.63 3.13 2.07 -1.37 -0.01 116.25 118.75 3f1g h VAL 27 Ca -0.09 0.00 0.13 0.00 0.82 0.00 0.00 66.70 67.56 3f1g h VAL 27 Cb 0.82 0.32 -0.11 0.00 -1.52 0.00 0.00 31.29 30.80 3f1g h VAL 27 CO 0.07 0.00 -0.07 1.56 0.02 0.00 0.00 177.57 179.15 3f1g h GLN 28 N -0.32 0.06 0.00 1.57 4.20 -1.44 0.87 115.11 120.04 3f1g h GLN 28 Ca 0.12 -0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.83 3f1g h GLN 28 Cb 0.51 -0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.28 3f1g h GLN 28 CO -0.39 0.04 0.00 0.28 -0.67 0.00 0.00 178.83 178.09 3f1g n VAL 29 N -5.35 0.00 -0.33 -0.54 0.31 -0.15 -0.74 118.33 111.52 3f1g n VAL 29 Ca 0.09 1.36 0.15 0.00 -0.01 0.00 0.00 64.34 65.93 3f1g n VAL 29 Cb 0.35 -2.21 0.30 0.00 -0.91 0.00 0.00 33.84 31.38 3f1g n VAL 29 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3f1g h ALA 30 N -1.77 1.24 -0.64 3.52 0.00 -0.60 1.40 119.26 122.41 3f1g h ALA 30 Ca 0.00 0.31 0.09 0.00 0.00 0.00 0.00 54.91 55.30 3f1g h ALA 30 Cb 0.00 0.51 -0.07 0.00 0.00 0.00 0.00 17.79 18.24 3f1g h ALA 30 CO 0.00 -0.57 0.29 1.25 0.00 0.00 0.00 179.25 180.22 3f1g h LEU 31 N 0.05 0.35 -0.01 0.00 5.85 0.12 0.32 115.31 121.99 3f1g h LEU 31 Ca 0.60 0.06 -0.01 0.00 0.84 0.00 0.00 57.88 59.37 3f1g h LEU 31 Cb 1.26 0.01 -0.00 0.00 0.37 0.00 0.00 40.66 42.29 3f1g h LEU 31 CO -0.84 0.21 -0.02 -0.07 -0.34 0.00 0.00 178.44 177.38 3f1g h LEU 32 N 0.51 0.03 -1.19 2.25 3.38 0.36 -2.82 115.31 117.83 3f1g h LEU 32 Ca 0.31 -0.54 0.30 0.00 0.09 0.00 0.00 57.88 58.04 3f1g h LEU 32 Cb 0.34 -0.01 -0.12 0.00 0.09 0.00 0.00 40.66 40.96 3f1g h LEU 32 CO -0.27 0.57 0.65 0.74 0.09 0.00 0.00 178.44 180.23 3f1g h THR 33 N -0.50 0.41 0.11 0.22 2.02 0.18 0.28 112.91 115.62 3f1g h THR 33 Ca 0.00 -0.13 -0.01 0.00 0.77 0.00 0.00 66.41 67.05 3f1g h THR 33 Cb 0.56 0.00 0.00 0.00 -1.74 0.00 0.00 68.15 66.98 3f1g h THR 33 CO 0.00 0.07 -0.05 0.25 0.37 0.00 0.00 175.52 176.16 3f1g h LEU 34 N 0.37 -0.12 -1.64 2.58 5.85 -0.38 -2.85 115.31 119.12 3f1g h LEU 34 Ca 0.68 -0.45 -0.01 0.00 0.84 0.00 0.00 57.88 58.93 3f1g h LEU 34 Cb 1.65 0.03 -0.01 0.00 0.37 0.00 0.00 40.66 42.69 3f1g h LEU 34 CO -0.44 0.50 0.12 -0.09 -0.34 0.00 0.00 178.44 178.18 3f1g h ARG 35 N -0.85 0.35 0.80 1.25 2.43 -0.97 -2.10 114.38 115.29 3f1g h ARG 35 Ca -0.01 -0.03 -0.04 0.00 -0.81 0.00 0.00 59.98 59.08 3f1g h ARG 35 Cb 0.57 -0.07 0.01 0.00 -0.42 0.00 0.00 29.97 30.05 3f1g h ARG 35 CO 0.02 0.28 -0.38 0.82 -1.51 0.00 0.00 179.97 179.20 3f1g h ILE 36 N 0.36 0.06 -0.85 1.20 2.04 -0.57 -1.33 117.51 118.42 3f1g h ILE 36 Ca 0.09 -0.19 0.10 0.00 1.00 0.00 0.00 64.86 65.86 3f1g h ILE 36 Cb 0.05 0.07 -0.06 0.00 -0.74 0.00 0.00 36.82 36.14 3f1g h ILE 36 CO -0.01 0.01 0.55 0.78 0.00 0.00 0.00 178.15 179.47 3f1g h ASN 37 N -1.25 0.73 0.71 1.72 -0.26 -1.24 0.72 115.58 116.71 3f1g h ASN 37 Ca -0.11 0.02 -0.03 0.00 -0.56 0.00 0.00 56.30 55.62 3f1g h ASN 37 Cb 0.83 -0.13 0.00 0.00 -1.06 0.00 0.00 38.32 37.96 3f1g h ASN 37 CO 0.18 0.43 -0.38 0.03 -1.06 0.00 0.00 177.43 176.64 3f1g h ARG 38 N 0.81 -0.96 -0.51 0.81 3.08 -1.40 -2.79 114.38 113.43 3f1g h ARG 38 Ca 0.39 0.07 0.15 0.00 0.07 0.00 0.00 59.98 60.65 3f1g h ARG 38 Cb 0.43 0.22 -0.02 0.00 0.08 0.00 0.00 29.97 30.67 3f1g h ARG 38 CO -0.16 -0.64 0.37 1.25 -1.07 0.00 0.00 179.97 179.72 3f1g h LEU 39 N -0.99 0.00 0.13 3.04 7.12 0.02 0.40 115.31 125.02 3f1g h LEU 39 Ca -0.10 0.00 0.01 0.00 0.13 0.00 0.00 57.88 57.93 3f1g h LEU 39 Cb 0.78 0.00 -0.02 0.00 -0.53 0.00 0.00 40.66 40.88 3f1g h LEU 39 CO 0.13 0.00 -0.19 -1.28 -0.13 0.00 0.00 178.44 176.97 3f1g h SER 40 N 0.00 -0.54 -0.34 1.25 0.87 0.61 -2.13 113.55 113.27 3f1g h SER 40 Ca 0.24 0.06 0.06 0.00 -1.23 0.00 0.00 61.79 60.92 3f1g h SER 40 Cb 0.98 0.20 -0.05 0.00 -0.44 0.00 0.00 62.40 63.09 3f1g h SER 40 CO -0.00 -0.28 0.03 -0.33 -0.53 0.00 0.00 176.83 175.72 3f1g h GLU 41 N -0.38 0.13 -1.15 2.24 3.07 0.04 0.27 114.58 118.79 3f1g h GLU 41 Ca 0.02 -0.01 0.32 0.00 -0.50 0.00 0.00 59.36 59.20 3f1g h GLU 41 Cb 0.39 -0.03 -0.07 0.00 -0.84 0.00 0.00 28.75 28.21 3f1g h GLU 41 CO -0.09 0.08 0.79 1.25 -1.40 0.00 0.00 179.01 179.65 3f1g h HIS 42 N 0.13 0.25 0.01 4.33 -0.00 -1.13 0.51 115.15 119.24 3f1g h HIS 42 Ca 0.17 0.01 -0.25 0.00 -0.00 0.00 0.00 60.37 60.29 3f1g h HIS 42 Cb 0.21 -0.07 -0.04 0.00 -0.00 0.00 0.00 27.41 27.52 3f1g h HIS 42 CO -0.22 0.01 -1.34 -0.07 -0.00 0.00 0.00 177.93 176.31 3f1g h LEU 43 N 0.13 0.04 0.00 0.26 3.38 0.06 -2.90 115.31 116.28 3f1g h LEU 43 Ca 0.59 -0.05 0.00 0.00 0.09 0.00 0.00 57.88 58.51 3f1g h LEU 43 Cb 2.04 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 42.77 3f1g h LEU 43 CO -0.12 1.04 0.00 0.29 0.09 0.00 0.00 178.44 179.74 3f1g n LYS 44 N -3.24 0.06 0.00 1.13 4.01 0.18 -1.90 118.16 118.39 3f1g n LYS 44 Ca -0.08 0.07 0.00 0.00 -0.51 0.00 0.00 58.31 57.78 3f1g n LYS 44 Cb 1.00 -1.50 0.00 0.00 -0.51 0.00 0.00 35.03 34.02 3f1g n LYS 44 CO 0.00 0.00 0.00 1.33 -1.11 0.00 0.00 177.40 177.62 3f1g n VAL 45 N -1.07 0.00 -2.93 -0.18 0.24 -1.12 -4.88 118.33 108.39 3f1g n VAL 45 Ca 0.01 0.00 -0.15 0.00 -2.04 0.00 0.00 64.34 62.16 3f1g n VAL 45 Cb 0.01 1.55 -0.00 0.00 -1.47 0.00 0.00 33.84 33.93 3f1g n VAL 45 CO 0.00 0.00 0.00 1.41 -2.14 0.00 0.00 176.83 176.10 3f1g n HIS 46 N 0.00 0.90 -0.32 6.34 8.25 -0.80 -4.95 115.22 124.63 3f1g n HIS 46 Ca 0.00 -3.37 0.28 0.00 -0.26 0.00 0.00 57.72 54.37 3f1g n HIS 46 Cb 0.32 -0.39 0.52 0.00 1.12 0.00 0.00 29.99 31.56 3f1g n HIS 46 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 3f1g h LYS 47 N 2.98 0.10 0.00 -0.41 6.56 -1.85 0.21 116.57 124.16 3f1g h LYS 47 Ca 0.03 -0.01 0.00 0.00 -1.06 0.00 0.00 60.65 59.61 3f1g h LYS 47 Cb 1.03 -0.02 0.00 0.00 -0.57 0.00 0.00 32.23 32.67 3f1g h LYS 47 CO 0.53 0.06 0.00 1.63 -2.06 0.00 0.00 179.45 179.61 3f1g n LYS 48 N -5.22 0.02 -2.34 3.15 4.76 -1.26 -4.41 118.16 112.87 3f1g n LYS 48 Ca 0.35 0.08 -0.41 0.00 -2.87 0.00 0.00 58.31 55.46 3f1g n LYS 48 Cb 1.14 -1.53 -0.01 0.00 -1.84 0.00 0.00 35.03 32.79 3f1g n LYS 48 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 3f1g n ASP 49 N -1.57 4.43 0.09 4.39 -0.08 0.74 -4.71 116.55 119.84 3f1g n ASP 49 Ca 0.06 -2.87 -0.06 0.00 -1.51 0.00 0.00 54.79 50.42 3f1g n ASP 49 Cb 0.30 -1.72 0.01 0.00 2.34 0.00 0.00 41.12 42.06 3f1g n ASP 49 CO 0.00 0.00 0.00 0.45 0.12 0.00 0.00 177.20 177.77 3f1g h HIS 50 N 7.68 0.10 -0.18 -0.67 3.86 -1.84 -3.18 115.15 120.91 3f1g h HIS 50 Ca 0.43 -0.05 -0.00 0.00 -1.16 0.00 0.00 60.37 59.58 3f1g h HIS 50 Cb 0.84 -0.01 -0.01 0.00 1.06 0.00 0.00 27.41 29.29 3f1g h HIS 50 CO 1.39 0.87 0.10 0.45 0.86 0.00 0.00 177.93 181.60 3f1g h HIS 51 N 0.04 0.25 -0.83 2.45 3.86 -1.97 -0.96 115.15 117.99 3f1g h HIS 51 Ca -0.02 -0.01 -0.00 0.00 -1.16 0.00 0.00 60.37 59.18 3f1g h HIS 51 Cb 1.46 -0.08 -0.04 0.00 1.06 0.00 0.00 27.41 29.81 3f1g h HIS 51 CO 0.01 0.24 0.51 0.77 0.86 0.00 0.00 177.93 180.32 3f1g h SER 52 N 0.19 0.98 -0.66 2.45 0.02 -1.98 -1.90 113.55 112.66 3f1g h SER 52 Ca 0.06 -0.05 0.13 0.00 -0.84 0.00 0.00 61.79 61.10 3f1g h SER 52 Cb 0.07 -0.25 -0.04 0.00 0.14 0.00 0.00 62.40 62.33 3f1g h SER 52 CO -0.01 0.74 0.44 -0.74 -1.14 0.00 0.00 176.83 176.12 3f1g h HIS 53 N 1.13 0.36 0.40 3.45 6.17 -1.19 0.25 115.15 125.72 3f1g h HIS 53 Ca 0.30 0.01 -0.01 0.00 0.71 0.00 0.00 60.37 61.38 3f1g h HIS 53 Cb -0.07 -0.11 -0.01 0.00 2.52 0.00 0.00 27.41 29.74 3f1g h HIS 53 CO 0.00 0.15 -0.25 -0.09 0.71 0.00 0.00 177.93 178.45 3f1g h ARG 54 N 0.32 -0.60 -0.90 5.26 2.43 -0.44 -2.02 114.38 118.43 3f1g h ARG 54 Ca 0.31 0.04 0.15 0.00 -0.81 0.00 0.00 59.98 59.68 3f1g h ARG 54 Cb 0.79 0.14 -0.09 0.00 -0.42 0.00 0.00 29.97 30.38 3f1g h ARG 54 CO -0.08 -0.40 0.50 0.78 -1.51 0.00 0.00 179.97 179.26 3f1g h GLY 55 N -0.63 1.50 0.52 2.80 0.00 -0.98 -0.67 103.07 105.61 3f1g h GLY 55 Ca -0.04 -0.30 0.05 0.00 0.00 0.00 0.00 47.33 47.04 3f1g h GLY 55 CO 0.04 -0.01 -0.03 -2.00 0.00 0.00 0.00 176.54 174.54 3f1g h LEU 56 N 0.71 -0.17 -1.13 3.11 5.85 -0.83 0.20 115.31 123.05 3f1g h LEU 56 Ca 0.49 0.07 0.00 0.00 0.84 0.00 0.00 57.88 59.28 3f1g h LEU 56 Cb 0.67 0.14 -0.04 0.00 0.37 0.00 0.00 40.66 41.80 3f1g h LEU 56 CO -0.35 -0.05 0.54 -0.07 -0.34 0.00 0.00 178.44 178.17 3f1g h LEU 57 N 0.04 0.99 -0.03 2.25 3.38 -0.45 0.07 115.31 121.56 3f1g h LEU 57 Ca 0.13 -0.04 -0.00 0.00 0.09 0.00 0.00 57.88 58.06 3f1g h LEU 57 Cb 0.19 -0.25 -0.00 0.00 0.09 0.00 0.00 40.66 40.69 3f1g h LEU 57 CO -0.25 0.74 0.02 0.24 0.09 0.00 0.00 178.44 179.28 3f1g h MET 58 N 1.16 0.05 -0.70 1.13 2.86 -0.04 -1.15 114.93 118.24 3f1g h MET 58 Ca 0.31 -0.01 0.09 0.00 -2.06 0.00 0.00 59.70 58.04 3f1g h MET 58 Cb -0.10 -0.01 -0.07 0.00 0.06 0.00 0.00 31.60 31.48 3f1g h MET 58 CO -0.06 0.12 0.33 0.52 1.06 0.00 0.00 176.91 178.88 3f1g h MET 59 N -0.04 0.55 -0.37 1.72 2.86 -0.25 -1.68 114.93 117.72 3f1g h MET 59 Ca 0.01 -0.03 0.02 0.00 -2.06 0.00 0.00 59.70 57.63 3f1g h MET 59 Cb 0.09 -0.12 -0.02 0.00 0.06 0.00 0.00 31.60 31.60 3f1g h MET 59 CO -0.00 0.36 0.22 0.28 1.06 0.00 0.00 176.91 178.83 3f1g h VAL 60 N 0.57 1.04 -0.03 -2.22 2.07 -0.57 -1.45 116.25 115.65 3f1g h VAL 60 Ca 0.35 -0.15 0.03 0.00 0.82 0.00 0.00 66.70 67.74 3f1g h VAL 60 Cb 0.38 0.56 -0.06 0.00 -1.52 0.00 0.00 31.29 30.65 3f1g h VAL 60 CO -0.28 0.08 -0.46 1.23 0.02 0.00 0.00 177.57 178.17 3f1g h GLY 61 N 0.44 -0.87 -0.29 2.17 0.00 -0.34 -0.54 103.07 103.64 3f1g h GLY 61 Ca 0.15 0.56 0.04 0.00 0.00 0.00 0.00 47.33 48.08 3f1g h GLY 61 CO -0.07 -0.24 -0.55 -1.61 0.00 0.00 0.00 176.54 174.07 3f1g h GLN 62 N -0.59 -0.46 -0.90 4.80 5.75 -1.08 0.39 115.11 123.01 3f1g h GLN 62 Ca 0.04 0.03 0.18 0.00 -0.15 0.00 0.00 58.65 58.76 3f1g h GLN 62 Cb 0.67 0.10 -0.11 0.00 1.07 0.00 0.00 27.48 29.22 3f1g h GLN 62 CO -0.35 -0.31 0.47 -0.09 -2.65 0.00 0.00 178.83 175.91 3f1g h ARG 63 N -0.48 0.56 0.11 1.69 2.43 -0.96 -2.01 114.38 115.73 3f1g h ARG 63 Ca 0.06 -0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 59.19 3f1g h ARG 63 Cb 0.63 -0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 30.05 3f1g h ARG 63 CO -0.53 0.37 -0.16 -0.09 -1.51 0.00 0.00 179.97 178.05 3f1g h ARG 64 N 0.58 -0.28 -0.24 0.20 2.43 0.70 -2.12 114.38 115.65 3f1g h ARG 64 Ca 0.53 0.02 0.02 0.00 -0.81 0.00 0.00 59.98 59.74 3f1g h ARG 64 Cb 0.86 0.06 -0.03 0.00 -0.42 0.00 0.00 29.97 30.45 3f1g h ARG 64 CO -0.42 -0.19 -0.15 0.00 -1.51 0.00 0.00 179.97 177.70 3f1g h ARG 65 N -0.29 -0.01 -1.12 0.20 -0.00 -0.59 0.19 114.38 112.77 3f1g h ARG 65 Ca -0.01 0.00 0.40 0.00 -0.50 0.00 0.00 59.98 59.87 3f1g h ARG 65 Cb 0.26 0.00 -0.15 0.00 0.00 0.00 0.00 29.97 30.08 3f1g h ARG 65 CO -0.05 -0.01 0.66 -0.07 0.00 0.00 0.00 179.97 180.51 3f1g h LEU 66 N -0.01 0.34 0.00 3.04 4.07 -1.38 0.73 115.31 122.10 3f1g h LEU 66 Ca 0.04 0.20 -0.01 0.00 0.08 0.00 0.00 57.88 58.19 3f1g h LEU 66 Cb 0.11 0.19 0.00 0.00 1.08 0.00 0.00 40.66 42.03 3f1g h LEU 66 CO -0.23 -0.28 -0.02 -0.07 -1.08 0.00 0.00 178.44 176.76 3f1g h LEU 67 N 0.11 0.02 -0.86 1.67 3.38 -0.03 0.64 115.31 120.23 3f1g h LEU 67 Ca 0.82 -0.85 0.22 0.00 0.09 0.00 0.00 57.88 58.15 3f1g h LEU 67 Cb 2.25 -0.01 -0.13 0.00 0.09 0.00 0.00 40.66 42.86 3f1g h LEU 67 CO -0.60 0.87 0.26 0.03 0.09 0.00 0.00 178.44 179.08 3f1g h ARG 68 N -0.83 0.25 0.02 1.13 2.47 0.17 0.47 114.38 118.06 3f1g h ARG 68 Ca -0.00 -0.02 -0.00 0.00 -1.26 0.00 0.00 59.98 58.70 3f1g h ARG 68 Cb 0.87 -0.06 0.00 0.00 -1.65 0.00 0.00 29.97 29.13 3f1g h ARG 68 CO 0.00 0.17 -0.01 -0.92 0.56 0.00 0.00 179.97 179.77 3f1g h TYR 69 N 0.26 -0.02 -0.84 3.04 3.20 0.37 -1.71 116.97 121.27 3f1g h TYR 69 Ca 0.53 -0.00 0.10 0.00 3.14 0.00 0.00 58.73 62.50 3f1g h TYR 69 Cb 1.03 0.01 -0.12 0.00 1.54 0.00 0.00 36.73 39.18 3f1g h TYR 69 CO -0.24 -0.01 -0.51 1.25 -1.64 0.00 0.00 178.16 177.01 3f1g h LEU 70 N -0.02 -1.83 -1.16 2.82 5.85 -0.30 0.33 115.31 120.99 3f1g h LEU 70 Ca -0.00 0.30 0.24 0.00 0.84 0.00 0.00 57.88 59.26 3f1g h LEU 70 Cb 0.02 0.83 -0.11 0.00 0.37 0.00 0.00 40.66 41.77 3f1g h LEU 70 CO 0.00 -0.29 0.63 -0.61 -0.34 0.00 0.00 178.44 177.83 3f1g h GLN 71 N -0.10 0.52 -0.05 1.25 4.15 -0.10 0.37 115.11 121.15 3f1g h GLN 71 Ca 0.19 -0.03 -0.04 0.00 0.77 0.00 0.00 58.65 59.55 3f1g h GLN 71 Cb 0.51 -0.12 0.00 0.00 0.21 0.00 0.00 27.48 28.08 3f1g h GLN 71 CO -0.85 0.34 -0.11 -0.09 -1.93 0.00 0.00 178.83 176.19 3f1g h ARG 72 N 0.54 0.16 -0.40 1.69 2.43 0.54 -3.21 114.38 116.12 3f1g h ARG 72 Ca 0.61 -0.11 -0.15 0.00 -0.81 0.00 0.00 59.98 59.52 3f1g h ARG 72 Cb 1.27 0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 30.83 3f1g h ARG 72 CO -0.38 0.70 -0.35 1.49 -1.51 0.00 0.00 179.97 179.92 3f1g h GLU 73 N -0.37 0.93 -1.57 0.20 4.57 -0.07 -3.42 114.58 114.86 3f1g h GLU 73 Ca -0.00 -0.47 -0.23 0.00 -1.18 0.00 0.00 59.36 57.48 3f1g h GLU 73 Cb 0.70 0.01 -0.26 0.00 -0.16 0.00 0.00 28.75 29.03 3f1g h GLU 73 CO 0.02 1.12 -0.58 0.34 -1.18 0.00 0.00 179.01 178.74 3f1g s ASP 74 N -6.82 0.06 0.27 1.04 3.68 0.12 -5.04 116.67 109.98 3f1g s ASP 74 Ca -0.11 -1.09 -0.05 0.00 2.13 0.00 0.00 52.55 53.44 3f1g s ASP 74 Cb 0.11 1.16 0.33 0.00 -1.45 0.00 0.00 42.92 43.07 3f1g s ASP 74 CO 0.88 -0.24 1.94 1.55 0.13 0.00 0.00 175.17 179.42 3f1g h PRO 75 N 7.22 1.24 -0.33 4.34 0.13 -1.73 -2.66 132.00 140.21 3f1g h PRO 75 Ca 0.03 -0.07 -0.17 0.00 -0.87 0.00 0.00 66.00 64.91 3f1g h PRO 75 Cb 1.11 -0.28 -0.00 0.00 0.13 0.00 0.00 31.00 31.96 3f1g h PRO 75 CO 0.17 0.82 -0.46 1.49 -0.23 0.00 0.00 178.00 179.79 3f1g h GLU 76 N 1.28 0.88 -0.31 0.86 4.57 -1.93 -1.29 114.58 118.63 3f1g h GLU 76 Ca 0.35 -0.50 -0.02 0.00 -1.18 0.00 0.00 59.36 58.01 3f1g h GLU 76 Cb -0.13 0.04 -0.01 0.00 -0.16 0.00 0.00 28.75 28.48 3f1g h GLU 76 CO -0.08 1.15 0.11 -0.09 -1.18 0.00 0.00 179.01 178.92 3f1g h ARG 77 N 0.70 0.47 -0.73 1.92 2.43 -1.90 -2.65 114.38 114.61 3f1g h ARG 77 Ca 0.04 -0.09 0.09 0.00 -0.81 0.00 0.00 59.98 59.21 3f1g h ARG 77 Cb 1.06 -0.07 -0.07 0.00 -0.42 0.00 0.00 29.97 30.46 3f1g h ARG 77 CO 0.11 0.49 0.38 -0.92 -1.51 0.00 0.00 179.97 178.52 3f1g h TYR 78 N 0.35 0.68 -0.19 2.20 3.20 -1.35 -1.56 116.97 120.29 3f1g h TYR 78 Ca 0.10 0.03 0.05 0.00 3.14 0.00 0.00 58.73 62.05 3f1g h TYR 78 Cb 0.21 -0.19 -0.07 0.00 1.54 0.00 0.00 36.73 38.21 3f1g h TYR 78 CO -0.00 0.25 -0.34 -0.09 -1.64 0.00 0.00 178.16 176.35 3f1g h ARG 79 N 0.64 -0.36 0.00 1.82 9.65 -0.87 -1.39 114.38 123.87 3f1g h ARG 79 Ca 0.36 0.02 -0.05 0.00 -1.10 0.00 0.00 59.98 59.21 3f1g h ARG 79 Cb 0.36 0.08 -0.01 0.00 -1.39 0.00 0.00 29.97 29.02 3f1g h ARG 79 CO -0.26 -0.24 -0.26 0.00 2.80 0.00 0.00 179.97 182.01 3f1g h ALA 80 N 0.46 0.89 0.04 2.80 0.00 -1.44 -2.88 119.26 119.12 3f1g h ALA 80 Ca 0.11 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 54.79 3f1g h ALA 80 Cb 0.55 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.30 3f1g h ALA 80 CO -0.40 0.32 -0.02 1.25 0.00 0.00 0.00 179.25 180.40 3f1g h LEU 81 N 0.00 -0.04 -0.37 0.00 5.85 -0.35 -1.84 115.31 118.56 3f1g h LEU 81 Ca -0.00 -0.10 -0.03 0.00 0.84 0.00 0.00 57.88 58.59 3f1g h LEU 81 Cb 1.02 0.01 -0.02 0.00 0.37 0.00 0.00 40.66 42.05 3f1g h LEU 81 CO 0.03 0.08 0.12 -0.29 -0.34 0.00 0.00 178.44 178.04 3f1g h ILE 82 N -0.15 1.21 -0.86 4.05 -0.00 -1.28 -2.86 117.51 117.62 3f1g h ILE 82 Ca -0.00 -0.67 0.12 0.00 -0.00 0.00 0.00 64.86 64.31 3f1g h ILE 82 Cb 0.14 0.95 -0.08 0.00 -0.00 0.00 0.00 36.82 37.82 3f1g h ILE 82 CO 0.01 0.23 0.48 -0.08 -0.00 0.00 0.00 178.15 178.79 3f1g h GLU 83 N 0.45 0.71 -0.62 2.19 4.22 -1.33 0.51 114.58 120.72 3f1g h GLU 83 Ca 0.12 -0.04 -0.00 0.00 0.08 0.00 0.00 59.36 59.52 3f1g h GLU 83 Cb 0.24 -0.16 -0.03 0.00 0.50 0.00 0.00 28.75 29.30 3f1g h GLU 83 CO -0.01 0.47 0.38 0.87 -2.18 0.00 0.00 179.01 178.55 3f1g h LYS 84 N 0.73 0.83 -0.01 1.92 1.79 -1.12 -2.69 116.57 118.03 3f1g h LYS 84 Ca 0.44 -0.07 0.00 0.00 -2.18 0.00 0.00 60.65 58.84 3f1g h LYS 84 Cb 0.52 -0.18 0.00 0.00 -1.58 0.00 0.00 32.23 30.99 3f1g h LYS 84 CO -0.30 0.58 -0.15 1.28 -1.08 0.00 0.00 179.45 179.78 3f1g n LEU 85 N -4.62 1.34 -3.15 2.94 4.77 -0.55 -5.01 117.00 112.72 3f1g n LEU 85 Ca 0.04 -0.41 -0.17 0.00 -0.03 0.00 0.00 56.01 55.45 3f1g n LEU 85 Cb 0.04 -0.06 0.02 0.00 -2.33 0.00 0.00 43.42 41.09 3f1g n LEU 85 CO 0.36 0.24 -0.28 0.61 -1.33 0.00 0.00 177.39 176.99 3f1g n GLY 86 N 1.27 -0.94 0.00 -0.72 0.00 0.17 -5.02 105.19 99.95 3f1g n GLY 86 Ca 0.15 0.82 0.00 0.00 0.00 0.00 0.00 46.02 46.99 3f1g n GLY 86 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3f1g n ILE 87 N 0.26 0.00 -3.80 -0.61 5.41 -1.20 -4.93 119.36 114.49 3f1g n ILE 87 Ca -0.00 0.00 -0.31 0.00 1.00 0.00 0.00 62.75 63.44 3f1g n ILE 87 Cb 0.48 0.00 0.02 0.00 -0.71 0.00 0.00 39.64 39.43 3f1g n ILE 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 3f1g n ARG 88 N 0.00 -1.90 0.00 0.38 5.12 -1.26 -4.97 116.66 114.04 3f1g n ARG 88 Ca 0.00 0.41 0.13 0.00 -1.93 0.00 0.00 57.85 56.47 3f1g n ARG 88 Cb 0.00 -4.15 0.79 0.00 -1.16 0.00 0.00 32.46 27.94 3f1g n ARG 88 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11