#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knl s ILE 3 N 0.00 4.27 0.24 0.52 -0.00 -1.26 -5.01 121.20 119.96 3knl s ILE 3 Ca 0.00 1.53 -0.12 0.00 -0.00 0.00 0.00 60.65 62.06 3knl s ILE 3 Cb 0.00 -3.99 -0.08 0.00 -0.00 0.00 0.00 42.46 38.39 3knl s ILE 3 CO 0.00 -0.13 0.61 0.42 -0.00 0.00 0.00 174.94 175.84 3knl s THR 4 N 3.48 4.83 0.58 8.37 -4.23 -1.26 -4.91 115.64 122.50 3knl s THR 4 Ca 0.55 0.70 0.38 0.00 -1.18 0.00 0.00 61.69 62.14 3knl s THR 4 Cb -0.22 -3.64 0.55 0.00 1.34 0.00 0.00 72.50 70.53 3knl s THR 4 CO 0.15 -0.05 1.48 0.07 -0.54 0.00 0.00 174.62 175.74 3knl h LYS 5 N 2.65 0.00 0.00 3.99 2.10 -1.99 -0.69 116.57 122.63 3knl h LYS 5 Ca -0.47 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.18 3knl h LYS 5 Cb 1.18 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.51 3knl h LYS 5 CO 0.67 0.00 0.00 0.39 -2.00 0.00 0.00 179.45 178.51 3knl n GLU 6 N -3.62 0.00 -0.46 0.07 4.71 -1.26 -2.68 120.64 117.40 3knl n GLU 6 Ca 0.32 0.00 0.35 0.00 -0.01 0.00 0.00 57.16 57.82 3knl n GLU 6 Cb 1.67 -0.24 0.54 0.00 -1.01 0.00 0.00 31.44 32.40 3knl n GLU 6 CO 0.00 0.00 0.00 -0.85 0.09 0.00 0.00 177.13 176.37 3knl n GLU 7 N -0.09 0.00 0.30 3.49 0.28 -1.07 0.33 120.64 123.88 3knl n GLU 7 Ca 0.00 0.74 -0.17 0.00 -0.16 0.00 0.00 57.16 57.58 3knl n GLU 7 Cb 0.00 -1.72 -0.09 0.00 1.43 0.00 0.00 31.44 31.06 3knl n GLU 7 CO 0.00 0.00 0.00 -0.22 -0.16 0.00 0.00 177.13 176.75 3knl h LYS 8 N 0.00 -0.92 -0.02 3.44 1.63 -1.21 -3.28 116.57 116.22 3knl h LYS 8 Ca 0.62 0.06 0.03 0.00 -0.85 0.00 0.00 60.65 60.51 3knl h LYS 8 Cb 2.55 0.21 -0.06 0.00 -0.60 0.00 0.00 32.23 34.34 3knl h LYS 8 CO -0.01 -0.61 -0.46 1.96 -3.45 0.00 0.00 179.45 176.88 3knl h GLN 9 N -0.95 -0.58 -0.90 1.90 1.08 0.56 -2.82 115.11 113.39 3knl h GLN 9 Ca -0.07 0.04 0.16 0.00 -1.45 0.00 0.00 58.65 57.33 3knl h GLN 9 Cb 0.80 0.13 -0.16 0.00 -0.05 0.00 0.00 27.48 28.20 3knl h GLN 9 CO -0.01 -0.39 -0.28 0.36 -0.95 0.00 0.00 178.83 177.57 3knl n LYS 10 N -5.46 -0.13 -0.07 1.46 2.85 -1.18 0.51 118.16 116.14 3knl n LYS 10 Ca -0.06 1.39 -0.07 0.00 -1.05 0.00 0.00 58.31 58.52 3knl n LYS 10 Cb 0.38 -2.08 -0.01 0.00 -0.65 0.00 0.00 35.03 32.68 3knl n LYS 10 CO 0.00 0.00 0.00 0.28 -0.05 0.00 0.00 177.40 177.63 3knl h VAL 11 N 0.00 0.56 0.24 0.58 2.07 -1.55 -0.12 116.25 118.03 3knl h VAL 11 Ca 0.38 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.90 3knl h VAL 11 Cb 0.61 0.56 -0.01 0.00 -1.52 0.00 0.00 31.29 30.93 3knl h VAL 11 CO -0.91 0.00 -0.17 0.40 0.02 0.00 0.00 177.57 176.91 3knl h ILE 12 N -0.10 0.64 -0.04 4.57 2.04 0.11 0.21 117.51 124.94 3knl h ILE 12 Ca 0.15 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.99 3knl h ILE 12 Cb 0.33 0.64 -0.01 0.00 -0.74 0.00 0.00 36.82 37.04 3knl h ILE 12 CO -0.36 0.00 0.02 0.00 0.00 0.00 0.00 178.15 177.82 3knl n GLN 13 N -5.29 1.05 0.00 2.37 6.02 0.66 -1.38 117.38 120.81 3knl n GLN 13 Ca -0.09 -0.11 0.00 0.00 -0.01 0.00 0.00 57.00 56.79 3knl n GLN 13 Cb 0.21 -1.04 0.00 0.00 1.02 0.00 0.00 30.24 30.42 3knl n GLN 13 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14 3knl n GLU 14 N 0.54 0.00 0.00 -1.09 4.07 -0.11 -4.82 120.64 119.23 3knl n GLU 14 Ca 0.02 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.12 3knl n GLU 14 Cb 0.54 -0.07 0.00 0.00 -0.06 0.00 0.00 31.44 31.85 3knl n GLU 14 CO 0.00 0.00 0.00 1.19 -0.06 0.00 0.00 177.13 178.26 3knl n PHE 15 N 0.00 0.00 -2.31 4.31 3.01 0.64 -5.01 117.46 118.10 3knl n PHE 15 Ca 0.00 -0.31 -0.39 0.00 1.01 0.00 0.00 57.45 57.76 3knl n PHE 15 Cb 0.05 -0.03 -0.03 0.00 -0.01 0.00 0.00 39.48 39.46 3knl n PHE 15 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 3knl s ALA 16 N -0.61 3.30 -1.52 4.37 0.00 -0.48 -4.00 121.76 122.82 3knl s ALA 16 Ca 0.00 1.01 0.30 0.00 0.00 0.00 0.00 51.96 53.27 3knl s ALA 16 Cb 0.00 -3.38 1.57 0.00 0.00 0.00 0.00 23.12 21.31 3knl s ALA 16 CO 0.00 -0.44 2.07 0.54 0.00 0.00 0.00 175.76 177.93 3knl n ARG 17 N 0.55 0.52 0.00 0.00 5.12 -1.26 -4.74 116.66 116.84 3knl n ARG 17 Ca 0.02 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.94 3knl n ARG 17 Cb 0.45 -1.50 0.00 0.00 -1.16 0.00 0.00 32.46 30.25 3knl n ARG 17 CO 0.00 0.00 0.00 1.97 -1.93 0.00 0.00 177.63 177.67 3knl n PHE 18 N -1.24 0.00 -0.81 -1.55 1.16 -1.26 -5.07 117.46 108.70 3knl n PHE 18 Ca 0.16 0.00 -0.31 0.00 -1.87 0.00 0.00 57.45 55.42 3knl n PHE 18 Cb 0.22 0.00 -0.05 0.00 -1.61 0.00 0.00 39.48 38.04 3knl n PHE 18 CO 0.00 0.00 0.00 -2.30 -1.87 0.00 0.00 176.76 172.59 3knl n PRO 19 N 0.00 0.00 0.00 3.97 -0.02 -1.26 -1.51 135.00 136.17 3knl n PRO 19 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.48 3knl n PRO 19 Cb 0.00 -0.70 0.00 0.00 -0.02 0.00 0.00 33.50 32.78 3knl n PRO 19 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3knl n GLY 20 N 1.74 2.41 3.52 -1.23 0.00 -1.26 -5.04 105.19 105.31 3knl n GLY 20 Ca 0.14 -0.71 -0.27 0.00 0.00 0.00 0.00 46.02 45.18 3knl n GLY 20 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3knl n ASP 21 N 0.18 0.01 -2.03 1.61 4.64 -0.57 -4.77 116.55 115.62 3knl n ASP 21 Ca 0.00 -0.51 -0.25 0.00 -1.38 0.00 0.00 54.79 52.65 3knl n ASP 21 Cb 0.00 -0.95 0.09 0.00 -1.04 0.00 0.00 41.12 39.22 3knl n ASP 21 CO 0.00 0.00 0.00 0.35 -0.82 0.00 0.00 177.20 176.73 3knl n THR 22 N 6.91 3.08 0.00 5.18 -2.24 -1.26 -4.65 114.28 121.31 3knl n THR 22 Ca 0.60 -3.19 0.00 0.00 -2.27 0.00 0.00 64.05 59.19 3knl n THR 22 Cb 0.21 -0.94 0.00 0.00 -2.10 0.00 0.00 70.33 67.50 3knl n THR 22 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3knl n GLY 23 N -0.92 -0.99 3.67 3.38 0.00 -1.26 -5.05 105.19 104.02 3knl n GLY 23 Ca 0.52 0.35 0.00 0.00 0.00 0.00 0.00 46.02 46.89 3knl n GLY 23 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3knl n SER 24 N -0.65 0.00 -0.07 1.61 3.41 -1.26 -3.43 113.62 113.23 3knl n SER 24 Ca 0.00 0.00 -0.14 0.00 -0.26 0.00 0.00 58.87 58.47 3knl n SER 24 Cb 0.00 0.00 -0.05 0.00 -0.26 0.00 0.00 64.21 63.90 3knl n SER 24 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 175.04 175.29 3knl n THR 25 N 0.00 0.73 -0.33 6.66 -1.04 -1.26 -4.31 114.28 114.73 3knl n THR 25 Ca 0.00 -0.19 0.00 0.00 -2.04 0.00 0.00 64.05 61.82 3knl n THR 25 Cb 0.00 -1.65 0.06 0.00 -1.82 0.00 0.00 70.33 66.92 3knl n THR 25 CO 0.00 0.00 0.00 -0.33 -0.64 0.00 0.00 175.07 174.10 3knl h GLU 26 N -0.46 -0.03 0.07 -2.82 4.39 -1.88 -1.88 114.58 111.98 3knl h GLU 26 Ca -0.34 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.36 3knl h GLU 26 Cb 1.30 0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.96 3knl h GLU 26 CO -0.20 -0.02 -0.03 0.28 -1.16 0.00 0.00 179.01 177.88 3knl h VAL 27 N -0.03 1.18 -0.83 3.13 2.07 -1.75 -3.11 116.25 116.91 3knl h VAL 27 Ca 0.36 -0.95 0.18 0.00 0.82 0.00 0.00 66.70 67.11 3knl h VAL 27 Cb 0.61 1.79 -0.15 0.00 -1.52 0.00 0.00 31.29 32.03 3knl h VAL 27 CO -0.92 0.23 -0.10 1.56 0.02 0.00 0.00 177.57 178.36 3knl h GLN 28 N -0.53 0.03 0.22 1.57 4.20 -1.39 0.42 115.11 119.64 3knl h GLN 28 Ca -0.01 -0.00 -0.00 0.00 0.06 0.00 0.00 58.65 58.70 3knl h GLN 28 Cb 0.45 -0.01 -0.02 0.00 0.30 0.00 0.00 27.48 28.21 3knl h GLN 28 CO 0.02 0.02 -0.34 0.28 -0.67 0.00 0.00 178.83 178.14 3knl h VAL 29 N 0.04 0.00 -0.12 -0.54 2.07 -1.40 0.14 116.25 116.44 3knl h VAL 29 Ca 0.43 0.00 0.05 0.00 0.82 0.00 0.00 66.70 68.00 3knl h VAL 29 Cb 0.74 0.00 -0.06 0.00 -1.52 0.00 0.00 31.29 30.45 3knl h VAL 29 CO -0.80 0.00 -0.29 0.00 0.02 0.00 0.00 177.57 176.50 3knl h ALA 30 N -1.07 -0.32 -1.07 1.67 0.00 -1.06 1.20 119.26 118.61 3knl h ALA 30 Ca -0.03 0.03 0.29 0.00 0.00 0.00 0.00 54.91 55.20 3knl h ALA 30 Cb 0.54 0.55 -0.08 0.00 0.00 0.00 0.00 17.79 18.80 3knl h ALA 30 CO -0.11 -0.76 0.71 1.25 0.00 0.00 0.00 179.25 180.34 3knl h LEU 31 N -0.37 0.34 0.00 0.00 5.85 -0.05 0.12 115.31 121.20 3knl h LEU 31 Ca 0.10 0.07 -0.01 0.00 0.84 0.00 0.00 57.88 58.87 3knl h LEU 31 Cb 0.51 0.01 -0.00 0.00 0.37 0.00 0.00 40.66 41.56 3knl h LEU 31 CO -0.33 0.06 -0.18 -0.07 -0.34 0.00 0.00 178.44 177.57 3knl h LEU 32 N 0.30 0.00 -1.79 2.25 3.38 0.16 -3.16 115.31 116.45 3knl h LEU 32 Ca 0.59 -0.18 0.35 0.00 0.09 0.00 0.00 57.88 58.73 3knl h LEU 32 Cb 1.69 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 42.39 3knl h LEU 32 CO -0.24 0.69 0.99 0.74 0.09 0.00 0.00 178.44 180.72 3knl h THR 33 N -1.00 0.22 0.43 0.22 2.02 0.19 0.74 112.91 115.73 3knl h THR 33 Ca -0.02 0.00 -0.02 0.00 0.77 0.00 0.00 66.41 67.14 3knl h THR 33 Cb 0.34 0.27 0.00 0.00 -1.74 0.00 0.00 68.15 67.02 3knl h THR 33 CO -0.01 0.00 -0.21 0.25 0.37 0.00 0.00 175.52 175.92 3knl h LEU 34 N 0.00 -0.49 -0.94 2.58 5.85 -0.89 -2.66 115.31 118.77 3knl h LEU 34 Ca 0.57 -0.07 0.12 0.00 0.84 0.00 0.00 57.88 59.34 3knl h LEU 34 Cb 2.55 0.13 -0.08 0.00 0.37 0.00 0.00 40.66 43.62 3knl h LEU 34 CO -0.01 -0.06 0.57 0.03 -0.34 0.00 0.00 178.44 178.63 3knl h ARG 35 N -1.06 0.86 0.77 1.25 3.08 0.37 -2.71 114.38 116.94 3knl h ARG 35 Ca -0.06 -0.05 -0.04 0.00 0.07 0.00 0.00 59.98 59.90 3knl h ARG 35 Cb 0.53 -0.19 0.01 0.00 0.08 0.00 0.00 29.97 30.39 3knl h ARG 35 CO 0.10 0.57 -0.37 0.82 -1.07 0.00 0.00 179.97 180.01 3knl h ILE 36 N 0.89 0.21 0.00 2.04 2.04 -0.71 -2.50 117.51 119.48 3knl h ILE 36 Ca 0.47 -0.06 0.00 0.00 1.00 0.00 0.00 64.86 66.27 3knl h ILE 36 Cb 0.50 0.23 0.00 0.00 -0.74 0.00 0.00 36.82 36.81 3knl h ILE 36 CO -0.28 0.01 0.08 0.59 0.00 0.00 0.00 178.15 178.55 3knl n ASN 37 N -5.52 0.30 0.00 1.72 5.03 -1.00 0.89 115.26 116.67 3knl n ASN 37 Ca -0.14 0.59 0.00 0.00 0.87 0.00 0.00 54.58 55.90 3knl n ASN 37 Cb 0.42 -0.61 0.00 0.00 -1.02 0.00 0.00 39.78 38.57 3knl n ASN 37 CO 0.00 0.00 0.00 0.54 -1.83 0.00 0.00 177.26 175.97 3knl n ARG 38 N -1.90 0.00 -0.28 3.52 5.12 -0.97 -3.04 116.66 119.12 3knl n ARG 38 Ca -0.01 0.49 0.10 0.00 -1.93 0.00 0.00 57.85 56.50 3knl n ARG 38 Cb 0.10 -1.14 0.24 0.00 -1.16 0.00 0.00 32.46 30.50 3knl n ARG 38 CO 0.00 0.00 0.00 -0.07 -1.93 0.00 0.00 177.63 175.63 3knl h LEU 39 N 0.00 -0.05 -0.89 0.55 3.38 -0.74 0.63 115.31 118.20 3knl h LEU 39 Ca 0.00 0.18 0.24 0.00 0.09 0.00 0.00 57.88 58.39 3knl h LEU 39 Cb 0.00 0.26 -0.15 0.00 0.09 0.00 0.00 40.66 40.86 3knl h LEU 39 CO 0.00 -0.12 0.18 -1.28 0.09 0.00 0.00 178.44 177.31 3knl h SER 40 N 0.22 -0.12 0.61 -0.43 0.87 0.39 0.76 113.55 115.85 3knl h SER 40 Ca 0.49 0.21 -0.28 0.00 -1.23 0.00 0.00 61.79 60.99 3knl h SER 40 Cb 0.94 0.32 0.00 0.00 -0.44 0.00 0.00 62.40 63.22 3knl h SER 40 CO -0.62 -0.21 -1.28 -0.08 -0.53 0.00 0.00 176.83 174.12 3knl h GLU 41 N 0.15 0.27 0.78 2.24 4.57 0.28 -3.08 114.58 119.79 3knl h GLU 41 Ca 0.55 -0.46 -0.04 0.00 -1.18 0.00 0.00 59.36 58.24 3knl h GLU 41 Cb 1.12 0.17 0.01 0.00 -0.16 0.00 0.00 28.75 29.89 3knl h GLU 41 CO -0.71 1.21 -0.37 1.25 -1.18 0.00 0.00 179.01 179.20 3knl h HIS 42 N 0.07 -0.97 -0.84 0.92 2.76 0.61 -2.69 115.15 115.01 3knl h HIS 42 Ca -0.15 -0.02 0.17 0.00 -2.20 0.00 0.00 60.37 58.17 3knl h HIS 42 Cb 1.98 0.32 -0.06 0.00 1.55 0.00 0.00 27.41 31.20 3knl h HIS 42 CO 0.06 -0.60 0.55 -0.07 -1.30 0.00 0.00 177.93 176.57 3knl h LEU 43 N -1.11 0.46 -1.14 0.26 3.38 -1.32 0.62 115.31 116.45 3knl h LEU 43 Ca -0.11 0.03 0.00 0.00 0.09 0.00 0.00 57.88 57.90 3knl h LEU 43 Cb 0.80 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.50 3knl h LEU 43 CO 0.18 0.22 0.04 1.17 0.09 0.00 0.00 178.44 180.13 3knl n LYS 44 N -4.51 0.11 -0.04 1.13 4.81 -1.02 0.20 118.16 118.84 3knl n LYS 44 Ca 0.17 0.60 -0.04 0.00 -0.87 0.00 0.00 58.31 58.17 3knl n LYS 44 Cb 0.58 -1.90 -0.06 0.00 0.02 0.00 0.00 35.03 33.67 3knl n LYS 44 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 3knl n VAL 45 N -2.11 0.50 -2.59 3.15 0.31 0.19 -4.65 118.33 113.13 3knl n VAL 45 Ca -0.01 -0.30 -0.29 0.00 -0.01 0.00 0.00 64.34 63.72 3knl n VAL 45 Cb 0.06 -0.81 -0.01 0.00 -0.91 0.00 0.00 33.84 32.18 3knl n VAL 45 CO 0.00 0.00 0.00 1.41 -1.32 0.00 0.00 176.83 176.92 3knl n HIS 46 N -2.29 3.55 0.00 3.52 8.25 0.17 -4.90 115.22 123.52 3knl n HIS 46 Ca -0.12 -3.30 0.00 0.00 -0.26 0.00 0.00 57.72 54.04 3knl n HIS 46 Cb 0.73 -0.41 0.00 0.00 1.12 0.00 0.00 29.99 31.43 3knl n HIS 46 CO 0.00 0.00 0.00 0.36 0.64 0.00 0.00 176.34 177.34 3knl n LYS 47 N -0.38 0.00 0.00 -0.41 2.85 0.13 -0.13 118.16 120.22 3knl n LYS 47 Ca 0.38 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.64 3knl n LYS 47 Cb 0.50 -1.35 0.00 0.00 -0.65 0.00 0.00 35.03 33.53 3knl n LYS 47 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 3knl n LYS 48 N 0.86 0.08 -2.33 -1.58 4.76 -1.26 -4.87 118.16 113.82 3knl n LYS 48 Ca 0.00 -0.49 -0.42 0.00 -2.87 0.00 0.00 58.31 54.53 3knl n LYS 48 Cb 0.00 -0.77 0.00 0.00 -1.84 0.00 0.00 35.03 32.42 3knl n LYS 48 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 3knl n ASP 49 N -0.08 5.86 0.07 4.39 -0.08 0.81 -4.78 116.55 122.75 3knl n ASP 49 Ca 0.00 -3.16 0.08 0.00 -1.51 0.00 0.00 54.79 50.21 3knl n ASP 49 Cb 0.19 -1.43 0.37 0.00 2.34 0.00 0.00 41.12 42.59 3knl n ASP 49 CO 0.00 0.00 0.00 1.41 0.12 0.00 0.00 177.20 178.73 3knl n HIS 50 N 3.10 0.41 0.09 -0.67 8.25 -1.26 -1.99 115.22 123.14 3knl n HIS 50 Ca 0.43 0.17 -0.23 0.00 -0.26 0.00 0.00 57.72 57.84 3knl n HIS 50 Cb 0.33 -0.78 -0.15 0.00 1.12 0.00 0.00 29.99 30.51 3knl n HIS 50 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 3knl h HIS 51 N 0.00 0.74 -0.43 4.41 3.86 -1.99 -2.83 115.15 118.90 3knl h HIS 51 Ca 0.00 -0.54 -0.10 0.00 -1.16 0.00 0.00 60.37 58.57 3knl h HIS 51 Cb 0.21 -0.03 -0.02 0.00 1.06 0.00 0.00 27.41 28.64 3knl h HIS 51 CO 0.00 1.63 -0.14 0.77 0.86 0.00 0.00 177.93 181.05 3knl h SER 52 N 0.11 0.80 -0.39 2.45 0.02 -1.85 -1.97 113.55 112.72 3knl h SER 52 Ca -0.32 -0.26 0.02 0.00 -0.84 0.00 0.00 61.79 60.39 3knl h SER 52 Cb 2.11 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 64.41 3knl h SER 52 CO 0.19 0.95 0.26 -0.74 -1.14 0.00 0.00 176.83 176.36 3knl h HIS 53 N 0.72 0.45 -0.13 3.45 2.76 -1.44 -0.66 115.15 120.29 3knl h HIS 53 Ca 0.11 0.01 0.04 0.00 -2.20 0.00 0.00 60.37 58.33 3knl h HIS 53 Cb 0.64 -0.15 -0.04 0.00 1.55 0.00 0.00 27.41 29.41 3knl h HIS 53 CO 0.03 0.28 -0.10 -0.09 -1.30 0.00 0.00 177.93 176.75 3knl h ARG 54 N 0.48 -0.11 -0.74 5.26 9.65 -1.10 0.19 114.38 128.01 3knl h ARG 54 Ca 0.15 0.01 -0.04 0.00 -1.10 0.00 0.00 59.98 58.99 3knl h ARG 54 Cb 0.02 0.02 -0.03 0.00 -1.39 0.00 0.00 29.97 28.59 3knl h ARG 54 CO -0.03 -0.07 0.29 0.78 2.80 0.00 0.00 179.97 183.73 3knl h GLY 55 N -0.11 1.19 0.38 2.80 0.00 -1.15 -1.54 103.07 104.64 3knl h GLY 55 Ca 0.08 -0.66 0.02 0.00 0.00 0.00 0.00 47.33 46.77 3knl h GLY 55 CO -0.20 0.62 -0.38 -2.00 0.00 0.00 0.00 176.54 174.58 3knl h LEU 56 N 1.07 -1.11 -0.42 3.11 5.85 -0.34 0.32 115.31 123.79 3knl h LEU 56 Ca 0.25 0.12 0.09 0.00 0.84 0.00 0.00 57.88 59.17 3knl h LEU 56 Cb 0.22 0.41 -0.09 0.00 0.37 0.00 0.00 40.66 41.58 3knl h LEU 56 CO -0.02 -0.47 -0.17 0.25 -0.34 0.00 0.00 178.44 177.69 3knl h LEU 57 N -0.64 -0.60 -0.11 2.25 6.46 -0.27 0.21 115.31 122.60 3knl h LEU 57 Ca 0.02 0.15 0.03 0.00 -0.12 0.00 0.00 57.88 57.96 3knl h LEU 57 Cb 0.65 0.34 -0.03 0.00 -0.73 0.00 0.00 40.66 40.90 3knl h LEU 57 CO -0.20 -0.21 -0.07 0.24 -0.62 0.00 0.00 178.44 177.58 3knl h MET 58 N -0.09 -0.07 -0.76 1.25 2.86 -0.87 -0.18 114.93 117.07 3knl h MET 58 Ca 0.21 0.00 0.09 0.00 -2.06 0.00 0.00 59.70 57.95 3knl h MET 58 Cb 0.40 0.02 -0.12 0.00 0.06 0.00 0.00 31.60 31.96 3knl h MET 58 CO -0.48 -0.05 -0.49 1.98 1.06 0.00 0.00 176.91 178.93 3knl h MET 59 N -0.08 -0.14 0.00 1.72 4.05 0.18 0.83 114.93 121.49 3knl h MET 59 Ca 0.07 0.01 -0.04 0.00 -0.28 0.00 0.00 59.70 59.46 3knl h MET 59 Cb 0.17 0.03 -0.01 0.00 -0.80 0.00 0.00 31.60 31.00 3knl h MET 59 CO -0.16 -0.09 -0.17 0.28 0.23 0.00 0.00 176.91 177.00 3knl h VAL 60 N -0.14 0.80 -0.57 -5.77 2.07 -0.30 -1.79 116.25 110.56 3knl h VAL 60 Ca 0.19 -0.66 0.03 0.00 0.82 0.00 0.00 66.70 67.07 3knl h VAL 60 Cb 0.53 1.39 -0.03 0.00 -1.52 0.00 0.00 31.29 31.66 3knl h VAL 60 CO -0.81 0.17 0.38 1.23 0.02 0.00 0.00 177.57 178.56 3knl h GLY 61 N 0.83 0.76 0.75 2.17 0.00 0.25 -1.94 103.07 105.89 3knl h GLY 61 Ca -0.00 -0.27 -0.11 0.00 0.00 0.00 0.00 47.33 46.95 3knl h GLY 61 CO 0.02 0.24 -0.36 -1.61 0.00 0.00 0.00 176.54 174.83 3knl h GLN 62 N 0.69 0.40 -0.85 4.80 5.75 -0.42 -2.58 115.11 122.90 3knl h GLN 62 Ca 0.22 -0.31 0.23 0.00 -0.15 0.00 0.00 58.65 58.64 3knl h GLN 62 Cb 0.04 0.06 -0.04 0.00 1.07 0.00 0.00 27.48 28.61 3knl h GLN 62 CO -0.06 0.95 0.60 -0.09 -2.65 0.00 0.00 178.83 177.58 3knl h ARG 63 N -0.06 0.11 0.16 1.69 2.43 -1.19 -0.12 114.38 117.41 3knl h ARG 63 Ca -0.02 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.14 3knl h ARG 63 Cb 1.00 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.53 3knl h ARG 63 CO 0.08 0.07 -0.08 -0.09 -1.51 0.00 0.00 179.97 178.44 3knl h ARG 64 N 0.11 -0.20 -0.58 0.20 2.43 -1.19 -2.32 114.38 112.83 3knl h ARG 64 Ca 0.42 0.01 0.09 0.00 -0.81 0.00 0.00 59.98 59.69 3knl h ARG 64 Cb 1.47 0.05 -0.11 0.00 -0.42 0.00 0.00 29.97 30.96 3knl h ARG 64 CO -0.05 -0.14 -0.44 0.00 -1.51 0.00 0.00 179.97 177.83 3knl h ARG 65 N -0.95 -0.22 0.08 0.20 -0.00 -1.02 0.24 114.38 112.71 3knl h ARG 65 Ca -0.02 0.02 0.01 0.00 -0.50 0.00 0.00 59.98 59.49 3knl h ARG 65 Cb 0.16 0.05 -0.04 0.00 0.00 0.00 0.00 29.97 30.14 3knl h ARG 65 CO 0.04 -0.15 -0.46 -0.07 0.00 0.00 0.00 179.97 179.33 3knl h LEU 66 N -0.23 -1.39 -0.64 3.04 4.07 -1.18 -1.89 115.31 117.09 3knl h LEU 66 Ca 0.17 0.15 0.13 0.00 0.08 0.00 0.00 57.88 58.41 3knl h LEU 66 Cb 0.56 0.52 -0.12 0.00 1.08 0.00 0.00 40.66 42.70 3knl h LEU 66 CO -0.69 -0.48 -0.15 -0.07 -1.08 0.00 0.00 178.44 175.98 3knl h LEU 67 N -0.64 -0.58 -0.81 1.67 3.38 -0.73 0.72 115.31 118.33 3knl h LEU 67 Ca -0.00 0.19 0.16 0.00 0.09 0.00 0.00 57.88 58.32 3knl h LEU 67 Cb 0.65 0.39 -0.10 0.00 0.09 0.00 0.00 40.66 41.69 3knl h LEU 67 CO -0.26 -0.21 0.35 -0.09 0.09 0.00 0.00 178.44 178.32 3knl h ARG 68 N 0.01 0.46 0.30 1.13 2.43 0.17 0.26 114.38 119.15 3knl h ARG 68 Ca 0.31 -0.03 -0.01 0.00 -0.81 0.00 0.00 59.98 59.44 3knl h ARG 68 Cb 0.48 -0.10 -0.00 0.00 -0.42 0.00 0.00 29.97 29.92 3knl h ARG 68 CO -0.65 0.30 -0.18 -0.92 -1.51 0.00 0.00 179.97 177.02 3knl h TYR 69 N 0.47 -0.46 -0.94 2.20 3.20 -0.13 0.17 116.97 121.48 3knl h TYR 69 Ca 0.46 -0.01 0.28 0.00 3.14 0.00 0.00 58.73 62.60 3knl h TYR 69 Cb 0.73 0.16 -0.16 0.00 1.54 0.00 0.00 36.73 39.00 3knl h TYR 69 CO -0.15 -0.27 0.25 1.25 -1.64 0.00 0.00 178.16 177.61 3knl h LEU 70 N -0.44 -0.05 0.30 2.82 5.85 -0.59 0.46 115.31 123.66 3knl h LEU 70 Ca -0.04 0.23 -0.01 0.00 0.84 0.00 0.00 57.88 58.90 3knl h LEU 70 Cb 0.35 0.32 0.00 0.00 0.37 0.00 0.00 40.66 41.71 3knl h LEU 70 CO 0.05 -0.26 -0.15 -0.61 -0.34 0.00 0.00 178.44 177.13 3knl h GLN 71 N 0.13 -0.39 -0.13 1.25 4.15 -0.32 -2.06 115.11 117.73 3knl h GLN 71 Ca 0.63 0.03 0.01 0.00 0.77 0.00 0.00 58.65 60.09 3knl h GLN 71 Cb 1.37 0.09 -0.02 0.00 0.21 0.00 0.00 27.48 29.13 3knl h GLN 71 CO -0.75 -0.12 -0.16 -0.09 -1.93 0.00 0.00 178.83 175.78 3knl h ARG 72 N -0.64 -0.10 0.00 1.69 2.43 0.29 -2.02 114.38 116.03 3knl h ARG 72 Ca -0.04 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.14 3knl h ARG 72 Cb 0.46 0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.03 3knl h ARG 72 CO 0.07 -0.07 0.00 0.39 -1.51 0.00 0.00 179.97 178.85 3knl n GLU 73 N -3.48 0.00 -3.47 0.20 -0.58 0.09 -4.24 120.64 109.17 3knl n GLU 73 Ca -0.01 0.19 -0.33 0.00 -0.42 0.00 0.00 57.16 56.59 3knl n GLU 73 Cb 0.09 -1.03 -0.06 0.00 -0.57 0.00 0.00 31.44 29.87 3knl n GLU 73 CO 0.00 0.00 0.00 -3.47 -0.48 0.00 0.00 177.13 173.18 3knl n ASP 74 N -0.76 4.30 -0.33 1.62 -0.08 -0.78 -4.91 116.55 115.62 3knl n ASP 74 Ca 0.00 -3.32 0.25 0.00 -1.51 0.00 0.00 54.79 50.21 3knl n ASP 74 Cb 0.00 -0.90 0.48 0.00 2.34 0.00 0.00 41.12 43.03 3knl n ASP 74 CO 0.00 0.00 0.00 1.55 0.12 0.00 0.00 177.20 178.87 3knl h PRO 75 N 5.09 0.10 0.00 -0.67 0.13 -1.35 -2.56 132.00 132.73 3knl h PRO 75 Ca 0.18 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 65.31 3knl h PRO 75 Cb 0.71 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 31.81 3knl h PRO 75 CO 0.92 0.06 0.00 -1.91 -0.23 0.00 0.00 178.00 176.85 3knl n GLU 76 N -5.25 0.00 0.05 0.86 4.07 -1.26 -0.48 120.64 118.63 3knl n GLU 76 Ca 0.32 0.63 0.02 0.00 -0.06 0.00 0.00 57.16 58.08 3knl n GLU 76 Cb 1.06 -1.37 0.12 0.00 -0.06 0.00 0.00 31.44 31.19 3knl n GLU 76 CO 0.00 0.00 0.00 2.89 -0.06 0.00 0.00 177.13 179.96 3knl n ARG 77 N -2.07 0.03 0.08 5.31 1.85 -0.98 -0.60 116.66 120.28 3knl n ARG 77 Ca 0.00 0.41 -0.11 0.00 -1.00 0.00 0.00 57.85 57.15 3knl n ARG 77 Cb 0.00 -1.79 -0.07 0.00 -1.05 0.00 0.00 32.46 29.55 3knl n ARG 77 CO 0.00 0.00 0.00 -0.92 -0.01 0.00 0.00 177.63 176.70 3knl h TYR 78 N 0.00 -0.26 -0.04 2.89 3.20 -0.62 -1.95 116.97 120.19 3knl h TYR 78 Ca 0.00 -0.01 0.01 0.00 3.14 0.00 0.00 58.73 61.88 3knl h TYR 78 Cb 0.37 0.09 -0.00 0.00 1.54 0.00 0.00 36.73 38.73 3knl h TYR 78 CO 0.00 0.13 0.04 0.00 -1.64 0.00 0.00 178.16 176.69 3knl h ARG 79 N -0.88 0.00 0.56 1.82 -0.00 -0.07 0.14 114.38 115.95 3knl h ARG 79 Ca -0.03 0.00 -0.03 0.00 -0.50 0.00 0.00 59.98 59.42 3knl h ARG 79 Cb 0.51 0.00 0.01 0.00 0.00 0.00 0.00 29.97 30.48 3knl h ARG 79 CO 0.05 0.00 -0.27 0.00 0.00 0.00 0.00 179.97 179.75 3knl h ALA 80 N 1.96 -0.75 0.03 0.04 0.00 -1.45 -1.55 119.26 117.54 3knl h ALA 80 Ca 0.02 -0.20 0.03 0.00 0.00 0.00 0.00 54.91 54.76 3knl h ALA 80 Cb 0.09 0.29 -0.05 0.00 0.00 0.00 0.00 17.79 18.13 3knl h ALA 80 CO -0.00 -0.79 -0.34 1.25 0.00 0.00 0.00 179.25 179.37 3knl h LEU 81 N -1.03 -1.03 -0.66 0.00 5.85 -0.52 0.66 115.31 118.59 3knl h LEU 81 Ca -0.08 0.13 0.06 0.00 0.84 0.00 0.00 57.88 58.83 3knl h LEU 81 Cb 0.64 0.40 -0.09 0.00 0.37 0.00 0.00 40.66 41.99 3knl h LEU 81 CO 0.13 -0.41 -0.47 0.40 -0.34 0.00 0.00 178.44 177.75 3knl h ILE 82 N -0.52 0.00 0.22 4.05 1.08 -0.76 0.21 117.51 121.79 3knl h ILE 82 Ca 0.05 0.00 -0.01 0.00 -0.39 0.00 0.00 64.86 64.51 3knl h ILE 82 Cb 0.59 0.00 0.00 0.00 -3.07 0.00 0.00 36.82 34.34 3knl h ILE 82 CO -0.26 0.00 -0.10 -0.33 -0.69 0.00 0.00 178.15 176.76 3knl h GLU 83 N -0.10 -0.28 -0.85 2.37 5.08 -0.93 0.97 114.58 120.85 3knl h GLU 83 Ca 0.11 0.02 0.12 0.00 -1.00 0.00 0.00 59.36 58.61 3knl h GLU 83 Cb 0.37 0.06 -0.14 0.00 0.50 0.00 0.00 28.75 29.55 3knl h GLU 83 CO -0.67 0.02 -0.42 -0.22 -1.00 0.00 0.00 179.01 176.71 3knl h LYS 84 N -0.59 -0.07 0.00 2.33 3.64 0.83 0.50 116.57 123.22 3knl h LYS 84 Ca -0.03 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.36 3knl h LYS 84 Cb 0.43 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.27 3knl h LYS 84 CO 0.05 -0.05 0.00 -0.07 -2.27 0.00 0.00 179.45 177.11 3knl h LEU 85 N -0.07 0.00 -2.61 5.20 3.38 -0.52 -3.49 115.31 117.19 3knl h LEU 85 Ca 0.26 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.23 3knl h LEU 85 Cb 0.55 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.30 3knl h LEU 85 CO -0.87 0.00 -0.33 0.61 0.09 0.00 0.00 178.44 177.93 3knl n GLY 86 N 0.92 -1.84 2.10 0.83 0.00 0.33 -5.06 105.19 102.47 3knl n GLY 86 Ca 0.04 0.44 -0.14 0.00 0.00 0.00 0.00 46.02 46.36 3knl n GLY 86 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3knl n ILE 87 N -0.16 0.00 -2.37 -0.61 5.41 -0.62 -5.00 119.36 116.01 3knl n ILE 87 Ca 0.04 -1.56 -0.02 0.00 1.00 0.00 0.00 62.75 62.20 3knl n ILE 87 Cb 0.16 0.72 -0.02 0.00 -0.71 0.00 0.00 39.64 39.79 3knl n ILE 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 3knl n ARG 88 N -0.46 -3.09 0.00 0.38 1.74 -1.26 -4.86 116.66 109.11 3knl n ARG 88 Ca 0.03 2.51 0.00 0.00 -0.77 0.00 0.00 57.85 59.61 3knl n ARG 88 Cb 0.39 -4.21 0.00 0.00 -1.02 0.00 0.00 32.46 27.62 3knl n ARG 88 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52