#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2uua s ILE 3 N 0.00 -0.77 0.62 0.52 1.01 -1.26 -5.13 121.20 116.19 2uua s ILE 3 Ca 0.00 0.02 -0.10 0.00 0.00 0.00 0.00 60.65 60.57 2uua s ILE 3 Cb 0.00 -0.85 -0.02 0.00 0.01 0.00 0.00 42.46 41.60 2uua s ILE 3 CO 0.00 -0.03 1.00 0.42 0.00 0.00 0.00 174.94 176.33 2uua s THR 4 N 2.69 4.32 0.18 2.92 -4.23 -1.26 -4.82 115.64 115.44 2uua s THR 4 Ca 0.09 0.59 -0.18 0.00 -1.18 0.00 0.00 61.69 61.00 2uua s THR 4 Cb -0.14 -3.73 0.12 0.00 1.34 0.00 0.00 72.50 70.10 2uua s THR 4 CO -0.17 -0.90 1.63 0.11 -0.54 0.00 0.00 174.62 174.75 2uua h LYS 5 N -0.31 -0.11 0.13 3.99 6.56 -2.02 0.21 116.57 125.02 2uua h LYS 5 Ca -0.45 0.01 0.01 0.00 -1.06 0.00 0.00 60.65 59.16 2uua h LYS 5 Cb 1.22 0.02 -0.04 0.00 -0.57 0.00 0.00 32.23 32.86 2uua h LYS 5 CO 0.62 -0.07 -0.49 1.05 -2.06 0.00 0.00 179.45 178.50 2uua h GLU 6 N -0.11 -0.68 -0.14 3.15 9.09 -1.97 1.87 114.58 125.79 2uua h GLU 6 Ca 0.22 0.05 0.02 0.00 0.05 0.00 0.00 59.36 59.69 2uua h GLU 6 Cb 0.45 0.16 -0.03 0.00 -1.65 0.00 0.00 28.75 27.68 2uua h GLU 6 CO -0.53 -0.45 -0.21 0.93 0.05 0.00 0.00 179.01 178.79 2uua h GLU 7 N -0.71 -0.15 -0.24 1.06 5.08 -1.73 0.64 114.58 118.53 2uua h GLU 7 Ca -0.01 0.01 0.02 0.00 -1.00 0.00 0.00 59.36 58.39 2uua h GLU 7 Cb 0.71 0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.96 2uua h GLU 7 CO -0.26 -0.10 -0.20 -0.22 -1.00 0.00 0.00 179.01 177.23 2uua h LYS 8 N -0.16 -0.07 -0.90 2.33 1.63 -0.23 -0.21 116.57 118.97 2uua h LYS 8 Ca 0.03 0.00 0.24 0.00 -0.85 0.00 0.00 60.65 60.07 2uua h LYS 8 Cb 0.23 0.01 -0.16 0.00 -0.60 0.00 0.00 32.23 31.71 2uua h LYS 8 CO -0.22 -0.04 0.10 1.96 -3.45 0.00 0.00 179.45 177.81 2uua h GLN 9 N -0.07 0.10 -0.02 1.90 1.08 0.35 -1.93 115.11 116.51 2uua h GLN 9 Ca 0.04 -0.01 0.01 0.00 -1.45 0.00 0.00 58.65 57.25 2uua h GLN 9 Cb 0.17 -0.02 -0.04 0.00 -0.05 0.00 0.00 27.48 27.55 2uua h GLN 9 CO -0.27 0.06 -0.35 -0.22 -0.95 0.00 0.00 178.83 177.11 2uua h LYS 10 N 0.10 -0.41 -0.86 1.46 3.11 0.21 -1.33 116.57 118.85 2uua h LYS 10 Ca 0.54 0.03 0.12 0.00 -2.81 0.00 0.00 60.65 58.53 2uua h LYS 10 Cb 1.09 0.09 -0.06 0.00 -1.00 0.00 0.00 32.23 32.35 2uua h LYS 10 CO -0.77 -0.27 0.56 -0.24 -2.81 0.00 0.00 179.45 175.92 2uua h VAL 11 N -0.42 0.90 -0.25 2.00 3.04 -1.03 0.18 116.25 120.67 2uua h VAL 11 Ca 0.01 -0.25 0.01 0.00 -1.01 0.00 0.00 66.70 65.46 2uua h VAL 11 Cb 0.46 0.09 -0.02 0.00 -2.01 0.00 0.00 31.29 29.81 2uua h VAL 11 CO -0.24 0.14 0.13 0.40 -1.01 0.00 0.00 177.57 176.98 2uua h ILE 12 N 0.74 1.01 -0.04 3.17 2.04 -0.74 -0.81 117.51 122.88 2uua h ILE 12 Ca 0.41 -0.09 -0.01 0.00 1.00 0.00 0.00 64.86 66.17 2uua h ILE 12 Cb 0.57 0.71 -0.00 0.00 -0.74 0.00 0.00 36.82 37.36 2uua h ILE 12 CO -0.18 0.05 -0.01 1.56 0.00 0.00 0.00 178.15 179.57 2uua h GLN 13 N 0.27 0.07 -0.02 2.37 4.20 -0.20 0.26 115.11 122.06 2uua h GLN 13 Ca 0.10 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.79 2uua h GLN 13 Cb 0.02 -0.00 -0.00 0.00 0.30 0.00 0.00 27.48 27.79 2uua h GLN 13 CO -0.06 0.42 0.29 1.49 -0.67 0.00 0.00 178.83 180.30 2uua h GLU 14 N -0.28 0.00 0.00 1.46 4.57 -0.51 -2.98 114.58 116.84 2uua h GLU 14 Ca 0.01 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.19 2uua h GLU 14 Cb 0.39 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.98 2uua h GLU 14 CO 0.00 0.00 -0.57 1.19 -1.18 0.00 0.00 179.01 178.46 2uua n PHE 15 N -2.95 0.00 -1.65 0.92 3.01 -0.33 -5.04 117.46 111.42 2uua n PHE 15 Ca -0.02 0.00 -0.47 0.00 1.01 0.00 0.00 57.45 57.97 2uua n PHE 15 Cb 0.35 -0.01 -0.04 0.00 -0.01 0.00 0.00 39.48 39.76 2uua n PHE 15 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 2uua n ALA 16 N -1.29 0.89 0.19 4.37 0.00 0.88 -4.49 120.51 121.05 2uua n ALA 16 Ca -0.00 0.46 0.10 0.00 0.00 0.00 0.00 53.44 54.00 2uua n ALA 16 Cb 0.03 -2.29 0.52 0.00 0.00 0.00 0.00 19.45 17.71 2uua n ALA 16 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2uua n ARG 17 N 3.11 0.13 -3.59 0.00 5.12 -1.26 -4.74 116.66 115.43 2uua n ARG 17 Ca 0.17 0.59 -0.05 0.00 -1.93 0.00 0.00 57.85 56.63 2uua n ARG 17 Cb 0.27 -1.90 -0.02 0.00 -1.16 0.00 0.00 32.46 29.64 2uua n ARG 17 CO 0.00 0.00 0.00 -0.59 -1.93 0.00 0.00 177.63 175.11 2uua s PHE 18 N -3.46 -0.16 0.12 -1.55 -0.12 -1.26 -5.07 117.98 106.47 2uua s PHE 18 Ca -0.01 0.12 -0.35 0.00 -0.05 0.00 0.00 56.93 56.64 2uua s PHE 18 Cb 0.06 0.51 -0.17 0.00 -0.63 0.00 0.00 43.02 42.80 2uua s PHE 18 CO 0.21 -0.24 1.22 -0.35 -0.05 0.00 0.00 175.22 176.01 2uua n PRO 19 N -0.04 1.02 -0.36 1.99 -0.04 -1.26 -0.97 135.00 135.33 2uua n PRO 19 Ca -0.01 0.36 0.00 0.00 -0.04 0.00 0.00 63.50 63.81 2uua n PRO 19 Cb 0.59 -1.91 0.00 0.00 -0.04 0.00 0.00 33.50 32.13 2uua n PRO 19 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2uua n GLY 20 N 2.19 1.64 3.57 0.55 0.00 -1.26 -4.99 105.19 106.89 2uua n GLY 20 Ca 0.17 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.79 2uua n GLY 20 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2uua s ASP 21 N -3.28 5.65 -0.25 1.61 3.68 -0.14 -4.81 116.67 119.12 2uua s ASP 21 Ca 0.00 0.60 -0.02 0.00 2.13 0.00 0.00 52.55 55.26 2uua s ASP 21 Cb 0.00 -2.53 -0.17 0.00 -1.45 0.00 0.00 42.92 38.77 2uua s ASP 21 CO 0.00 -2.03 -0.19 0.35 0.13 0.00 0.00 175.17 173.43 2uua n THR 22 N 7.19 1.52 -1.46 1.71 -2.24 -1.26 -4.51 114.28 115.24 2uua n THR 22 Ca 0.19 -0.53 -0.26 0.00 -2.27 0.00 0.00 64.05 61.18 2uua n THR 22 Cb 0.50 -1.55 0.11 0.00 -2.10 0.00 0.00 70.33 67.29 2uua n THR 22 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2uua n GLY 23 N 2.03 5.53 3.85 3.38 0.00 -1.26 -4.61 105.19 114.11 2uua n GLY 23 Ca -0.46 -1.94 -0.31 0.00 0.00 0.00 0.00 46.02 43.30 2uua n GLY 23 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2uua s SER 24 N -2.16 6.10 0.61 1.61 1.04 -1.26 -4.85 113.70 114.79 2uua s SER 24 Ca 0.57 1.53 0.31 0.00 0.48 0.00 0.00 55.95 58.84 2uua s SER 24 Cb 0.47 -2.49 1.75 0.00 0.10 0.00 0.00 66.02 65.86 2uua s SER 24 CO 0.02 -0.95 2.10 0.74 0.98 0.00 0.00 173.24 176.13 2uua h THR 25 N -0.07 0.31 0.01 2.02 2.02 -1.99 -1.32 112.91 113.89 2uua h THR 25 Ca -0.45 0.00 -0.00 0.00 0.77 0.00 0.00 66.41 66.73 2uua h THR 25 Cb 1.20 0.82 0.00 0.00 -1.74 0.00 0.00 68.15 68.42 2uua h THR 25 CO 0.60 0.00 -0.01 -0.33 0.37 0.00 0.00 175.52 176.16 2uua h GLU 26 N 0.00 -0.02 -0.51 6.66 3.07 -1.90 -2.86 114.58 119.02 2uua h GLU 26 Ca 0.07 0.00 0.10 0.00 -0.50 0.00 0.00 59.36 59.03 2uua h GLU 26 Cb 0.49 0.00 -0.10 0.00 -0.84 0.00 0.00 28.75 28.30 2uua h GLU 26 CO -0.00 0.59 -0.20 0.28 -1.40 0.00 0.00 179.01 178.28 2uua h VAL 27 N -0.98 0.37 0.39 3.13 2.07 -1.59 0.18 116.25 119.82 2uua h VAL 27 Ca -0.00 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.51 2uua h VAL 27 Cb 0.62 0.37 -0.02 0.00 -1.52 0.00 0.00 31.29 30.73 2uua h VAL 27 CO 0.00 0.00 -0.46 1.56 0.02 0.00 0.00 177.57 178.69 2uua h GLN 28 N -0.08 -0.84 -0.95 1.57 4.20 -1.41 0.16 115.11 117.75 2uua h GLN 28 Ca 0.24 0.06 0.18 0.00 0.06 0.00 0.00 58.65 59.19 2uua h GLN 28 Cb 0.45 0.19 -0.10 0.00 0.30 0.00 0.00 27.48 28.32 2uua h GLN 28 CO -0.56 -0.56 0.55 0.28 -0.67 0.00 0.00 178.83 177.86 2uua h VAL 29 N -0.87 0.69 0.67 -0.54 2.07 -1.13 0.28 116.25 117.42 2uua h VAL 29 Ca -0.05 -0.24 -0.03 0.00 0.82 0.00 0.00 66.70 67.20 2uua h VAL 29 Cb 0.77 -0.07 0.01 0.00 -1.52 0.00 0.00 31.29 30.48 2uua h VAL 29 CO -0.09 0.13 -0.33 0.00 0.02 0.00 0.00 177.57 177.29 2uua h ALA 30 N 1.63 -1.24 -0.74 1.67 0.00 -0.09 -0.05 119.26 120.44 2uua h ALA 30 Ca 0.55 -0.20 0.14 0.00 0.00 0.00 0.00 54.91 55.40 2uua h ALA 30 Cb 0.84 0.38 -0.14 0.00 0.00 0.00 0.00 17.79 18.87 2uua h ALA 30 CO -0.39 -1.17 -0.24 -0.07 0.00 0.00 0.00 179.25 177.38 2uua h LEU 31 N -0.91 -0.87 0.16 0.00 4.07 0.34 0.13 115.31 118.23 2uua h LEU 31 Ca -0.09 0.24 0.02 0.00 0.08 0.00 0.00 57.88 58.12 2uua h LEU 31 Cb 0.70 0.52 -0.04 0.00 1.08 0.00 0.00 40.66 42.92 2uua h LEU 31 CO 0.14 -0.27 -0.40 -0.07 -1.08 0.00 0.00 178.44 176.77 2uua h LEU 32 N -0.04 -1.15 -1.67 1.67 3.38 -0.36 -1.17 115.31 115.96 2uua h LEU 32 Ca 0.34 0.13 0.31 0.00 0.09 0.00 0.00 57.88 58.74 2uua h LEU 32 Cb 0.56 0.43 -0.07 0.00 0.09 0.00 0.00 40.66 41.67 2uua h LEU 32 CO -0.78 -0.48 0.76 0.74 0.09 0.00 0.00 178.44 178.77 2uua h THR 33 N -0.65 0.45 -0.05 0.22 2.02 0.12 0.50 112.91 115.51 2uua h THR 33 Ca 0.02 -0.06 -0.01 0.00 0.77 0.00 0.00 66.41 67.12 2uua h THR 33 Cb 0.67 0.25 -0.00 0.00 -1.74 0.00 0.00 68.15 67.32 2uua h THR 33 CO -0.21 0.03 -0.01 0.25 0.37 0.00 0.00 175.52 175.96 2uua h LEU 34 N 0.19 0.10 0.41 2.58 6.46 0.00 -1.81 115.31 123.23 2uua h LEU 34 Ca 0.59 -0.36 -0.02 0.00 -0.12 0.00 0.00 57.88 57.97 2uua h LEU 34 Cb 1.92 -0.03 0.00 0.00 -0.73 0.00 0.00 40.66 41.83 2uua h LEU 34 CO -0.16 0.44 -0.20 0.03 -0.62 0.00 0.00 178.44 177.92 2uua h ARG 35 N -0.24 -0.53 -0.61 1.25 3.08 0.56 -1.23 114.38 116.65 2uua h ARG 35 Ca 0.01 0.04 0.12 0.00 0.07 0.00 0.00 59.98 60.22 2uua h ARG 35 Cb 0.39 0.12 -0.11 0.00 0.08 0.00 0.00 29.97 30.45 2uua h ARG 35 CO 0.00 -0.30 -0.13 0.82 -1.07 0.00 0.00 179.97 179.29 2uua h ILE 36 N -0.66 0.40 -0.21 2.04 2.04 -0.37 0.22 117.51 120.98 2uua h ILE 36 Ca -0.06 -0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.78 2uua h ILE 36 Cb 0.48 0.39 -0.01 0.00 -0.74 0.00 0.00 36.82 36.94 2uua h ILE 36 CO 0.09 0.00 0.05 0.78 0.00 0.00 0.00 178.15 179.08 2uua h ASN 37 N 0.01 0.31 -0.44 1.72 -0.26 -1.24 0.34 115.58 116.03 2uua h ASN 37 Ca 0.30 -0.22 0.04 0.00 -0.56 0.00 0.00 56.30 55.86 2uua h ASN 37 Cb 0.46 -0.08 -0.04 0.00 -1.06 0.00 0.00 38.32 37.60 2uua h ASN 37 CO -0.62 0.45 0.20 -0.09 -1.06 0.00 0.00 177.43 176.32 2uua h ARG 38 N 0.16 0.39 -0.16 0.81 2.43 -0.55 -0.73 114.38 116.73 2uua h ARG 38 Ca 0.07 -0.02 -0.11 0.00 -0.81 0.00 0.00 59.98 59.10 2uua h ARG 38 Cb 0.26 -0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 29.71 2uua h ARG 38 CO -0.00 0.26 -0.40 1.25 -1.51 0.00 0.00 179.97 179.57 2uua h LEU 39 N 0.40 0.37 -0.60 3.80 7.12 -0.42 -2.59 115.31 123.39 2uua h LEU 39 Ca 0.19 -0.16 -0.04 0.00 0.13 0.00 0.00 57.88 58.01 2uua h LEU 39 Cb 0.13 -0.10 -0.03 0.00 -0.53 0.00 0.00 40.66 40.13 2uua h LEU 39 CO -0.15 0.74 0.23 0.28 -0.13 0.00 0.00 178.44 179.40 2uua h SER 40 N 0.30 0.85 -0.38 1.25 0.02 0.46 -1.93 113.55 114.10 2uua h SER 40 Ca 0.03 -0.18 -0.01 0.00 -0.84 0.00 0.00 61.79 60.78 2uua h SER 40 Cb 0.83 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 63.14 2uua h SER 40 CO 0.07 0.80 0.19 -0.08 -1.14 0.00 0.00 176.83 176.66 2uua h GLU 41 N 0.84 0.55 -0.38 3.45 4.57 -0.93 -2.34 114.58 120.34 2uua h GLU 41 Ca 0.20 -0.08 0.08 0.00 -1.18 0.00 0.00 59.36 58.38 2uua h GLU 41 Cb 0.23 -0.10 -0.08 0.00 -0.16 0.00 0.00 28.75 28.64 2uua h GLU 41 CO -0.01 0.49 -0.13 1.25 -1.18 0.00 0.00 179.01 179.42 2uua h HIS 42 N 0.48 -0.30 -0.26 0.92 2.76 -1.16 -1.88 115.15 115.71 2uua h HIS 42 Ca 0.13 0.04 -0.03 0.00 -2.20 0.00 0.00 60.37 58.31 2uua h HIS 42 Cb 0.11 0.19 -0.01 0.00 1.55 0.00 0.00 27.41 29.25 2uua h HIS 42 CO -0.01 -0.21 0.02 -0.07 -1.30 0.00 0.00 177.93 176.36 2uua h LEU 43 N -0.05 0.36 -1.67 0.26 3.38 -1.14 0.69 115.31 117.13 2uua h LEU 43 Ca 0.19 -0.05 0.02 0.00 0.09 0.00 0.00 57.88 58.13 2uua h LEU 43 Cb 0.34 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 40.97 2uua h LEU 43 CO -0.42 0.40 0.25 0.11 0.09 0.00 0.00 178.44 178.88 2uua h LYS 44 N 0.38 0.42 0.00 1.13 1.57 -0.80 -2.73 116.57 116.55 2uua h LYS 44 Ca 0.09 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.84 2uua h LYS 44 Cb 0.23 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.44 2uua h LYS 44 CO 0.00 0.28 -0.05 0.28 -0.57 0.00 0.00 179.45 179.39 2uua h VAL 45 N 0.44 0.00 -2.40 0.50 2.07 -1.16 -3.41 116.25 112.28 2uua h VAL 45 Ca 0.15 -0.45 -0.72 0.00 0.82 0.00 0.00 66.70 66.50 2uua h VAL 45 Cb 0.07 0.00 -0.18 0.00 -1.52 0.00 0.00 31.29 29.65 2uua h VAL 45 CO -0.03 0.00 1.05 -1.00 0.02 0.00 0.00 177.57 177.60 2uua s HIS 46 N -1.32 3.39 -0.46 1.57 3.76 0.14 -4.81 115.29 117.57 2uua s HIS 46 Ca -0.02 -1.85 0.25 0.00 -0.15 0.00 0.00 55.06 53.29 2uua s HIS 46 Cb 0.00 -4.26 0.99 0.00 1.11 0.00 0.00 32.58 30.42 2uua s HIS 46 CO 0.02 -1.40 1.75 0.87 -0.85 0.00 0.00 174.74 175.14 2uua h LYS 47 N 7.84 0.00 -0.00 1.40 1.57 -1.72 -2.92 116.57 122.73 2uua h LYS 47 Ca 0.24 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.02 2uua h LYS 47 Cb 0.94 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.25 2uua h LYS 47 CO 1.16 0.00 -0.48 1.63 -0.57 0.00 0.00 179.45 181.19 2uua n LYS 48 N -2.35 0.05 -0.69 3.15 4.76 -1.26 -4.50 118.16 117.31 2uua n LYS 48 Ca 0.03 -0.03 -0.12 0.00 -2.87 0.00 0.00 58.31 55.32 2uua n LYS 48 Cb 0.27 -1.50 -0.09 0.00 -1.84 0.00 0.00 35.03 31.87 2uua n LYS 48 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 2uua n ASP 49 N -1.45 3.91 -0.25 4.39 2.03 -1.10 -4.66 116.55 119.41 2uua n ASP 49 Ca 0.06 -2.19 0.02 0.00 0.52 0.00 0.00 54.79 53.20 2uua n ASP 49 Cb 0.34 -0.98 0.09 0.00 -0.72 0.00 0.00 41.12 39.85 2uua n ASP 49 CO 0.00 0.00 0.00 0.45 -1.92 0.00 0.00 177.20 175.73 2uua h HIS 50 N 4.49 -0.34 -0.60 -0.67 3.86 -1.87 -1.58 115.15 118.44 2uua h HIS 50 Ca 0.22 0.06 0.09 0.00 -1.16 0.00 0.00 60.37 59.59 2uua h HIS 50 Cb 0.81 0.26 -0.11 0.00 1.06 0.00 0.00 27.41 29.44 2uua h HIS 50 CO 1.61 -0.30 -0.43 0.45 0.86 0.00 0.00 177.93 180.11 2uua h HIS 51 N 0.01 -1.27 -0.31 2.45 3.86 -1.99 0.23 115.15 118.13 2uua h HIS 51 Ca 0.36 0.08 0.07 0.00 -1.16 0.00 0.00 60.37 59.72 2uua h HIS 51 Cb 0.56 0.64 -0.08 0.00 1.06 0.00 0.00 27.41 29.59 2uua h HIS 51 CO -0.56 -0.42 -0.22 0.77 0.86 0.00 0.00 177.93 178.36 2uua h SER 52 N -0.21 -0.72 -1.27 2.45 0.02 -1.70 -0.20 113.55 111.92 2uua h SER 52 Ca 0.19 0.14 0.38 0.00 -0.84 0.00 0.00 61.79 61.66 2uua h SER 52 Cb 0.56 0.36 -0.10 0.00 0.14 0.00 0.00 62.40 63.35 2uua h SER 52 CO -0.70 -0.25 0.84 -0.74 -1.14 0.00 0.00 176.83 174.84 2uua h HIS 53 N -0.19 0.45 -0.67 3.45 6.17 -0.19 0.98 115.15 125.15 2uua h HIS 53 Ca 0.16 0.02 -0.00 0.00 0.71 0.00 0.00 60.37 61.25 2uua h HIS 53 Cb 0.44 -0.12 -0.03 0.00 2.52 0.00 0.00 27.41 30.22 2uua h HIS 53 CO -0.41 -0.08 0.41 -0.09 0.71 0.00 0.00 177.93 178.47 2uua h ARG 54 N 0.16 0.91 -0.57 5.26 2.43 0.05 -0.86 114.38 121.76 2uua h ARG 54 Ca 0.73 -0.08 0.04 0.00 -0.81 0.00 0.00 59.98 59.85 2uua h ARG 54 Cb 2.31 -0.19 -0.04 0.00 -0.42 0.00 0.00 29.97 31.63 2uua h ARG 54 CO -0.29 0.64 0.33 0.78 -1.51 0.00 0.00 179.97 179.92 2uua h GLY 55 N 0.91 0.81 0.21 2.80 0.00 0.10 -1.24 103.07 106.67 2uua h GLY 55 Ca 0.24 -0.24 0.07 0.00 0.00 0.00 0.00 47.33 47.40 2uua h GLY 55 CO -0.05 0.18 -0.18 -2.00 0.00 0.00 0.00 176.54 174.50 2uua h LEU 56 N 0.64 -0.58 -0.68 3.11 5.85 -0.69 -0.52 115.31 122.44 2uua h LEU 56 Ca 0.24 0.13 0.12 0.00 0.84 0.00 0.00 57.88 59.21 2uua h LEU 56 Cb 0.08 0.30 -0.09 0.00 0.37 0.00 0.00 40.66 41.32 2uua h LEU 56 CO -0.13 -0.21 0.23 -0.07 -0.34 0.00 0.00 178.44 177.92 2uua h LEU 57 N -0.15 0.18 -0.85 2.25 4.07 -0.32 -0.10 115.31 120.39 2uua h LEU 57 Ca 0.15 0.10 -0.06 0.00 0.08 0.00 0.00 57.88 58.16 2uua h LEU 57 Cb 0.38 0.10 -0.03 0.00 1.08 0.00 0.00 40.66 42.19 2uua h LEU 57 CO -0.38 0.08 0.20 0.24 -1.08 0.00 0.00 178.44 177.50 2uua h MET 58 N 0.38 1.05 0.77 1.13 2.86 -0.09 -1.80 114.93 119.23 2uua h MET 58 Ca 0.36 -0.22 -0.04 0.00 -2.06 0.00 0.00 59.70 57.74 2uua h MET 58 Cb 0.52 -0.15 0.01 0.00 0.06 0.00 0.00 31.60 32.04 2uua h MET 58 CO -0.39 0.91 -0.37 0.52 1.06 0.00 0.00 176.91 178.64 2uua h MET 59 N 1.01 -1.00 -1.07 1.72 2.86 0.11 0.30 114.93 118.85 2uua h MET 59 Ca 0.22 0.07 0.34 0.00 -2.06 0.00 0.00 59.70 58.26 2uua h MET 59 Cb 0.31 0.23 -0.14 0.00 0.06 0.00 0.00 31.60 32.06 2uua h MET 59 CO -0.01 -0.67 0.64 0.28 1.06 0.00 0.00 176.91 178.22 2uua h VAL 60 N -1.28 0.30 0.26 -2.22 2.07 -1.06 0.39 116.25 114.71 2uua h VAL 60 Ca -0.11 -0.10 -0.01 0.00 0.82 0.00 0.00 66.70 67.30 2uua h VAL 60 Cb 0.79 -0.01 0.00 0.00 -1.52 0.00 0.00 31.29 30.55 2uua h VAL 60 CO 0.17 0.05 -0.12 1.23 0.02 0.00 0.00 177.57 178.92 2uua h GLY 61 N 0.29 -0.36 -1.00 2.17 0.00 -1.15 -2.27 103.07 100.76 2uua h GLY 61 Ca 0.73 0.13 0.37 0.00 0.00 0.00 0.00 47.33 48.56 2uua h GLY 61 CO -0.52 -0.13 0.35 -1.61 0.00 0.00 0.00 176.54 174.63 2uua h GLN 62 N -0.51 0.00 0.25 4.80 5.75 0.75 0.63 115.11 126.79 2uua h GLN 62 Ca -0.04 -0.00 -0.01 0.00 -0.15 0.00 0.00 58.65 58.45 2uua h GLN 62 Cb 0.26 -0.00 0.00 0.00 1.07 0.00 0.00 27.48 28.82 2uua h GLN 62 CO 0.06 0.00 -0.12 -0.09 -2.65 0.00 0.00 178.83 176.03 2uua h ARG 63 N 0.00 -0.33 -0.36 1.69 2.43 -0.29 -2.63 114.38 114.90 2uua h ARG 63 Ca 0.76 0.02 0.08 0.00 -0.81 0.00 0.00 59.98 60.03 2uua h ARG 63 Cb 1.88 0.07 -0.08 0.00 -0.42 0.00 0.00 29.97 31.42 2uua h ARG 63 CO -0.83 -0.17 -0.23 0.00 -1.51 0.00 0.00 179.97 177.23 2uua h ARG 64 N -0.40 -0.18 -0.63 0.20 3.08 0.85 -0.74 114.38 116.57 2uua h ARG 64 Ca -0.03 0.01 0.12 0.00 0.07 0.00 0.00 59.98 60.15 2uua h ARG 64 Cb 0.31 0.04 -0.12 0.00 0.08 0.00 0.00 29.97 30.28 2uua h ARG 64 CO 0.06 -0.12 -0.26 0.00 -1.07 0.00 0.00 179.97 178.58 2uua h ARG 65 N -0.18 -0.09 0.84 0.04 3.08 -1.15 0.78 114.38 117.70 2uua h ARG 65 Ca 0.18 0.01 -0.04 0.00 0.07 0.00 0.00 59.98 60.19 2uua h ARG 65 Cb 0.46 0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.53 2uua h ARG 65 CO -0.46 -0.06 -0.47 -0.07 -1.07 0.00 0.00 179.97 177.84 2uua h LEU 66 N -0.09 -1.16 -0.55 3.04 3.38 -0.87 -1.22 115.31 117.83 2uua h LEU 66 Ca 0.28 0.06 0.11 0.00 0.09 0.00 0.00 57.88 58.41 2uua h LEU 66 Cb 0.53 0.33 -0.10 0.00 0.09 0.00 0.00 40.66 41.51 2uua h LEU 66 CO -0.69 -0.75 -0.07 -0.07 0.09 0.00 0.00 178.44 176.96 2uua h LEU 67 N -1.21 -0.37 -1.27 1.67 3.38 -0.52 0.51 115.31 117.48 2uua h LEU 67 Ca -0.11 0.15 0.17 0.00 0.09 0.00 0.00 57.88 58.17 2uua h LEU 67 Cb 0.96 0.29 -0.08 0.00 0.09 0.00 0.00 40.66 41.92 2uua h LEU 67 CO 0.15 -0.14 0.59 -0.09 0.09 0.00 0.00 178.44 179.04 2uua h ARG 68 N 0.06 0.63 -0.25 1.13 2.43 0.74 0.92 114.38 120.04 2uua h ARG 68 Ca 0.28 -0.04 -0.13 0.00 -0.81 0.00 0.00 59.98 59.27 2uua h ARG 68 Cb 0.43 -0.14 -0.00 0.00 -0.42 0.00 0.00 29.97 29.84 2uua h ARG 68 CO -0.52 0.42 -0.37 -0.92 -1.51 0.00 0.00 179.97 177.07 2uua h TYR 69 N 0.65 0.85 0.85 2.20 3.20 0.11 -3.09 116.97 121.74 2uua h TYR 69 Ca 0.49 -0.29 -0.04 0.00 3.14 0.00 0.00 58.73 62.03 2uua h TYR 69 Cb 0.87 -0.17 0.01 0.00 1.54 0.00 0.00 36.73 38.98 2uua h TYR 69 CO -0.00 1.05 -0.41 1.25 -1.64 0.00 0.00 178.16 178.41 2uua h LEU 70 N 0.41 -0.97 -0.30 2.82 7.12 0.57 -2.54 115.31 122.43 2uua h LEU 70 Ca 0.02 0.03 0.00 0.00 0.13 0.00 0.00 57.88 58.07 2uua h LEU 70 Cb 0.96 0.25 0.00 0.00 -0.53 0.00 0.00 40.66 41.34 2uua h LEU 70 CO 0.09 -0.64 0.26 0.00 -0.13 0.00 0.00 178.44 178.01 2uua n GLN 71 N -5.37 0.03 -0.00 1.25 -0.00 0.19 0.64 117.38 114.12 2uua n GLN 71 Ca -0.14 0.38 0.08 0.00 -0.00 0.00 0.00 57.00 57.32 2uua n GLN 71 Cb 0.45 -1.86 -0.10 0.00 -0.00 0.00 0.00 30.24 28.73 2uua n GLN 71 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.06 174.93 2uua n ARG 72 N -1.56 1.15 -0.02 2.61 0.63 -0.98 -3.95 116.66 114.53 2uua n ARG 72 Ca -0.00 -0.00 -0.02 0.00 -0.92 0.00 0.00 57.85 56.91 2uua n ARG 72 Cb 0.27 -1.34 -0.05 0.00 0.45 0.00 0.00 32.46 31.79 2uua n ARG 72 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 2uua n GLU 73 N -1.42 2.37 -2.82 -0.14 -0.58 0.21 -4.88 120.64 113.37 2uua n GLU 73 Ca 0.03 -0.02 -0.10 0.00 -0.42 0.00 0.00 57.16 56.66 2uua n GLU 73 Cb 0.28 -1.16 0.03 0.00 -0.57 0.00 0.00 31.44 30.02 2uua n GLU 73 CO 0.00 0.00 0.00 -3.47 -0.48 0.00 0.00 177.13 173.18 2uua n ASP 74 N -2.12 -2.50 0.12 1.62 -0.08 0.29 -4.99 116.55 108.89 2uua n ASP 74 Ca -0.08 -3.17 0.02 0.00 -1.51 0.00 0.00 54.79 50.05 2uua n ASP 74 Cb 0.58 1.45 0.12 0.00 2.34 0.00 0.00 41.12 45.61 2uua n ASP 74 CO 0.00 0.00 0.00 -0.81 0.12 0.00 0.00 177.20 176.51 2uua n PRO 75 N 1.77 0.04 -0.02 -0.67 -0.04 -1.25 -1.20 135.00 133.62 2uua n PRO 75 Ca 0.12 0.41 -0.01 0.00 -0.04 0.00 0.00 63.50 63.98 2uua n PRO 75 Cb 0.61 -2.10 -0.00 0.00 -0.04 0.00 0.00 33.50 31.96 2uua n PRO 75 CO 0.00 0.00 0.00 1.49 -0.04 0.00 0.00 175.50 176.95 2uua h GLU 76 N 0.00 0.00 -1.43 0.54 4.57 -1.92 -3.02 114.58 113.33 2uua h GLU 76 Ca 0.00 0.00 0.42 0.00 -1.18 0.00 0.00 59.36 58.60 2uua h GLU 76 Cb 0.98 0.00 -0.08 0.00 -0.16 0.00 0.00 28.75 29.49 2uua h GLU 76 CO 0.00 0.00 0.99 0.00 -1.18 0.00 0.00 179.01 178.82 2uua h ARG 77 N -0.38 0.07 0.00 1.92 3.08 -1.54 0.12 114.38 117.64 2uua h ARG 77 Ca 0.00 -0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 2uua h ARG 77 Cb 0.09 -0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.13 2uua h ARG 77 CO 0.00 0.04 0.00 0.98 -1.07 0.00 0.00 179.97 179.92 2uua n TYR 78 N -4.29 0.00 -0.38 3.04 9.36 -0.73 0.48 117.16 124.64 2uua n TYR 78 Ca 0.34 0.00 0.33 0.00 3.32 0.00 0.00 57.90 61.88 2uua n TYR 78 Cb 1.47 -0.39 0.65 0.00 -0.63 0.00 0.00 39.34 40.45 2uua n TYR 78 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 2uua h ARG 79 N 0.00 0.15 0.50 2.98 3.08 -0.97 0.77 114.38 120.89 2uua h ARG 79 Ca 0.00 -0.01 -0.02 0.00 0.07 0.00 0.00 59.98 60.02 2uua h ARG 79 Cb 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.02 2uua h ARG 79 CO 0.00 0.10 -0.24 0.00 -1.07 0.00 0.00 179.97 178.76 2uua h ALA 80 N 1.49 -0.98 -0.66 0.04 0.00 -0.57 -1.17 119.26 117.41 2uua h ALA 80 Ca 0.65 -0.15 0.14 0.00 0.00 0.00 0.00 54.91 55.56 2uua h ALA 80 Cb 2.18 0.26 -0.10 0.00 0.00 0.00 0.00 17.79 20.12 2uua h ALA 80 CO -0.19 -0.93 0.10 1.25 0.00 0.00 0.00 179.25 179.48 2uua h LEU 81 N -0.80 -0.11 0.19 0.00 6.46 0.21 -1.21 115.31 120.06 2uua h LEU 81 Ca -0.07 0.14 -0.01 0.00 -0.12 0.00 0.00 57.88 57.83 2uua h LEU 81 Cb 0.51 0.22 -0.01 0.00 -0.73 0.00 0.00 40.66 40.65 2uua h LEU 81 CO 0.11 -0.06 -0.19 0.40 -0.62 0.00 0.00 178.44 178.09 2uua h ILE 82 N 0.21 0.00 -0.74 4.05 2.04 -0.97 0.48 117.51 122.57 2uua h ILE 82 Ca 0.36 0.00 0.10 0.00 1.00 0.00 0.00 64.86 66.32 2uua h ILE 82 Cb 0.59 0.00 -0.11 0.00 -0.74 0.00 0.00 36.82 36.56 2uua h ILE 82 CO -0.50 0.00 -0.33 1.21 0.00 0.00 0.00 178.15 178.53 2uua n GLU 83 N -3.45 -0.21 0.48 2.37 4.07 -0.45 0.38 120.64 123.83 2uua n GLU 83 Ca -0.04 1.14 -0.20 0.00 -0.06 0.00 0.00 57.16 57.99 2uua n GLU 83 Cb 0.17 -1.68 -0.10 0.00 -0.06 0.00 0.00 31.44 29.77 2uua n GLU 83 CO 0.00 0.00 0.00 -0.22 -0.06 0.00 0.00 177.13 176.85 2uua h LYS 84 N 0.00 -1.24 0.00 5.31 3.64 -1.00 -2.83 116.57 120.46 2uua h LYS 84 Ca 0.22 0.08 -0.05 0.00 -1.27 0.00 0.00 60.65 59.64 2uua h LYS 84 Cb 0.41 0.28 -0.01 0.00 -0.41 0.00 0.00 32.23 32.50 2uua h LYS 84 CO -0.73 -0.82 -0.22 -0.07 -2.27 0.00 0.00 179.45 175.33 2uua h LEU 85 N -1.28 0.00 -2.76 5.20 3.38 0.15 -3.47 115.31 116.53 2uua h LEU 85 Ca -0.12 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.81 2uua h LEU 85 Cb 1.01 0.00 0.03 0.00 0.09 0.00 0.00 40.66 41.79 2uua h LEU 85 CO 0.16 0.22 -0.13 0.61 0.09 0.00 0.00 178.44 179.40 2uua n GLY 86 N -0.75 -0.39 0.00 0.83 0.00 1.23 -5.06 105.19 101.05 2uua n GLY 86 Ca -0.02 0.07 0.00 0.00 0.00 0.00 0.00 46.02 46.07 2uua n GLY 86 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 2uua n ILE 87 N -1.64 0.00 -4.86 -0.61 5.41 -1.22 -5.03 119.36 111.42 2uua n ILE 87 Ca -0.01 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.74 2uua n ILE 87 Cb 0.52 -0.03 0.00 0.00 -0.71 0.00 0.00 39.64 39.42 2uua n ILE 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 2uua n ARG 88 N 0.00 0.00 0.00 0.38 5.12 -1.26 -4.98 116.66 115.92 2uua n ARG 88 Ca 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 2uua n ARG 88 Cb 0.00 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.30 2uua n ARG 88 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11