#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fex s ARG 2 N 0.00 3.47 0.55 1.61 0.52 -1.26 -5.08 118.95 118.77 1fex s ARG 2 Ca 0.00 -0.32 -0.19 0.00 -0.52 0.00 0.00 55.73 54.70 1fex s ARG 2 Cb 0.00 -3.05 -0.05 0.00 0.52 0.00 0.00 34.95 32.37 1fex s ARG 2 CO 0.00 0.63 1.12 -1.50 0.02 0.00 0.00 175.30 175.57 1fex s ILE 3 N -1.42 3.20 1.05 1.52 2.07 -1.26 -5.03 121.20 121.32 1fex s ILE 3 Ca 0.32 0.73 -0.18 0.00 -1.41 0.00 0.00 60.65 60.11 1fex s ILE 3 Cb -0.13 -3.28 0.25 0.00 0.13 0.00 0.00 42.46 39.43 1fex s ILE 3 CO 0.23 -0.18 1.13 0.00 -1.91 0.00 0.00 174.94 174.21 1fex n ALA 4 N -1.39 -2.40 -2.55 1.50 0.00 -1.26 -5.09 120.51 109.33 1fex n ALA 4 Ca 0.11 -1.58 -0.26 0.00 0.00 0.00 0.00 53.44 51.72 1fex n ALA 4 Cb 0.51 -0.10 -0.09 0.00 0.00 0.00 0.00 19.45 19.78 1fex n ALA 4 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 1fex s PHE 5 N -3.27 1.91 0.33 0.00 0.08 -1.26 -5.13 117.98 110.63 1fex s PHE 5 Ca 0.69 -1.08 0.03 0.00 0.12 0.00 0.00 56.93 56.69 1fex s PHE 5 Cb -0.04 -1.32 -0.04 0.00 -0.57 0.00 0.00 43.02 41.05 1fex s PHE 5 CO 0.51 -0.06 0.14 0.99 -0.10 0.00 0.00 175.22 176.70 1fex s THR 6 N -3.14 0.51 0.19 0.64 2.01 -1.26 -5.04 115.64 109.56 1fex s THR 6 Ca 0.25 -2.00 -0.08 0.00 0.31 0.00 0.00 61.69 60.17 1fex s THR 6 Cb 0.05 -2.52 0.08 0.00 0.01 0.00 0.00 72.50 70.12 1fex s THR 6 CO 0.13 0.00 1.67 0.44 -0.69 0.00 0.00 174.62 176.17 1fex h ASP 7 N 2.12 1.03 -0.46 3.53 3.32 -2.02 -2.39 116.42 121.55 1fex h ASP 7 Ca -0.35 -0.28 -0.11 0.00 0.02 0.00 0.00 57.03 56.32 1fex h ASP 7 Cb 1.25 -0.28 -0.01 0.00 0.22 0.00 0.00 39.33 40.51 1fex h ASP 7 CO 0.56 1.06 -0.12 0.00 -1.72 0.00 0.00 179.24 179.02 1fex h ALA 8 N 1.04 0.64 -0.61 3.45 0.00 -2.00 -2.83 119.26 118.95 1fex h ALA 8 Ca 0.18 -0.34 -0.03 0.00 0.00 0.00 0.00 54.91 54.71 1fex h ALA 8 Cb 0.52 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 18.12 1fex h ALA 8 CO 0.03 0.55 0.27 -0.44 0.00 0.00 0.00 179.25 179.65 1fex h ASP 9 N 0.74 0.82 0.35 0.00 5.19 -1.94 -2.08 116.42 119.51 1fex h ASP 9 Ca 0.12 -0.15 -0.01 0.00 -0.62 0.00 0.00 57.03 56.36 1fex h ASP 9 Cb 0.68 -0.21 -0.00 0.00 0.18 0.00 0.00 39.33 39.97 1fex h ASP 9 CO 0.05 0.75 -0.21 0.44 -3.12 0.00 0.00 179.24 177.14 1fex h ASP 10 N 0.84 -0.52 -0.01 6.45 3.32 -1.35 0.43 116.42 125.58 1fex h ASP 10 Ca 0.21 0.03 0.00 0.00 0.02 0.00 0.00 57.03 57.29 1fex h ASP 10 Cb 0.17 0.15 -0.00 0.00 0.22 0.00 0.00 39.33 39.87 1fex h ASP 10 CO -0.02 -0.34 0.01 0.58 -1.72 0.00 0.00 179.24 177.75 1fex h VAL 11 N -0.54 0.82 0.00 -1.35 2.07 -1.44 -0.65 116.25 115.16 1fex h VAL 11 Ca -0.04 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.48 1fex h VAL 11 Cb 0.44 1.00 0.00 0.00 -1.52 0.00 0.00 31.29 31.21 1fex h VAL 11 CO 0.04 0.00 -0.02 0.00 0.02 0.00 0.00 177.57 177.61 1fex h ALA 12 N 1.99 0.00 -0.31 1.67 0.00 -0.71 -1.99 119.26 119.92 1fex h ALA 12 Ca 0.00 -0.41 -0.05 0.00 0.00 0.00 0.00 54.91 54.46 1fex h ALA 12 Cb 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 1fex h ALA 12 CO -0.00 -0.08 -0.01 0.82 0.00 0.00 0.00 179.25 179.97 1fex h ILE 13 N -0.78 1.19 0.41 0.00 2.04 -0.62 -0.02 117.51 119.72 1fex h ILE 13 Ca -0.00 -0.75 -0.02 0.00 1.00 0.00 0.00 64.86 65.09 1fex h ILE 13 Cb 0.82 0.97 0.00 0.00 -0.74 0.00 0.00 36.82 37.87 1fex h ILE 13 CO 0.00 0.25 -0.20 0.25 0.00 0.00 0.00 178.15 178.46 1fex h LEU 14 N 0.45 -0.47 -1.16 1.44 5.85 -1.19 -0.90 115.31 119.34 1fex h LEU 14 Ca 0.10 -0.02 0.09 0.00 0.84 0.00 0.00 57.88 58.89 1fex h LEU 14 Cb 0.32 0.12 -0.06 0.00 0.37 0.00 0.00 40.66 41.40 1fex h LEU 14 CO 0.01 -0.03 0.59 0.74 -0.34 0.00 0.00 178.44 179.40 1fex h THR 15 N -1.13 1.00 0.19 1.05 2.02 -1.34 0.51 112.91 115.22 1fex h THR 15 Ca -0.06 -0.33 -0.01 0.00 0.77 0.00 0.00 66.41 66.79 1fex h THR 15 Cb 0.46 -0.03 0.00 0.00 -1.74 0.00 0.00 68.15 66.83 1fex h THR 15 CO 0.09 0.17 -0.09 0.22 0.37 0.00 0.00 175.52 176.29 1fex h TYR 16 N 0.95 -0.23 -0.67 3.16 5.03 -1.05 -1.71 116.97 122.46 1fex h TYR 16 Ca 0.41 -0.01 -0.06 0.00 2.58 0.00 0.00 58.73 61.66 1fex h TYR 16 Cb 0.33 0.08 -0.03 0.00 1.55 0.00 0.00 36.73 38.66 1fex h TYR 16 CO -0.00 0.10 0.19 0.28 -1.32 0.00 0.00 178.16 177.41 1fex h VAL 17 N -0.60 1.25 0.00 1.81 2.07 -0.74 -2.00 116.25 118.04 1fex h VAL 17 Ca -0.03 -0.89 0.00 0.00 0.82 0.00 0.00 66.70 66.61 1fex h VAL 17 Cb 0.44 0.53 0.00 0.00 -1.52 0.00 0.00 31.29 30.74 1fex h VAL 17 CO 0.04 0.34 0.00 1.17 0.02 0.00 0.00 177.57 179.14 1fex n LYS 18 N -4.26 0.15 -0.05 1.57 3.00 0.18 -1.19 118.16 117.56 1fex n LYS 18 Ca 0.05 0.32 -0.20 0.00 -0.00 0.00 0.00 58.31 58.48 1fex n LYS 18 Cb 0.23 -1.75 -0.13 0.00 0.00 0.00 0.00 35.03 33.38 1fex n LYS 18 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.40 177.79 1fex n GLU 19 N -2.02 0.72 -0.09 1.64 -0.58 -0.65 -4.74 120.64 114.91 1fex n GLU 19 Ca 0.03 0.22 -0.10 0.00 -0.42 0.00 0.00 57.16 56.89 1fex n GLU 19 Cb 0.25 -1.64 -0.03 0.00 -0.57 0.00 0.00 31.44 29.45 1fex n GLU 19 CO 0.00 0.00 0.00 0.09 -0.48 0.00 0.00 177.13 176.74 1fex n ASN 20 N -3.40 1.93 -4.50 1.62 3.02 -0.86 -4.88 115.26 108.18 1fex n ASN 20 Ca -0.37 0.37 -0.46 0.00 -0.03 0.00 0.00 54.58 54.09 1fex n ASN 20 Cb 1.03 -0.76 -0.06 0.00 -0.61 0.00 0.00 39.78 39.37 1fex n ASN 20 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1fex n ALA 21 N -4.34 1.14 -2.12 5.41 0.00 -0.33 -4.68 120.51 115.59 1fex n ALA 21 Ca -0.17 -0.27 -0.03 0.00 0.00 0.00 0.00 53.44 52.98 1fex n ALA 21 Cb 0.52 -2.73 -0.03 0.00 0.00 0.00 0.00 19.45 17.21 1fex n ALA 21 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1fex n ARG 22 N 8.49 0.00 -3.79 0.00 1.74 -1.26 -4.64 116.66 117.20 1fex n ARG 22 Ca 0.40 -1.10 -0.09 0.00 -0.77 0.00 0.00 57.85 56.29 1fex n ARG 22 Cb 0.32 0.23 -0.04 0.00 -1.02 0.00 0.00 32.46 31.95 1fex n ARG 22 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 1fex s SER 23 N -1.10 -0.23 -1.06 0.55 1.04 -1.26 -5.04 113.70 106.59 1fex s SER 23 Ca 0.08 -0.56 -0.11 0.00 0.48 0.00 0.00 55.95 55.84 1fex s SER 23 Cb 0.10 0.59 -0.07 0.00 0.10 0.00 0.00 66.02 66.73 1fex s SER 23 CO -0.04 -1.08 2.22 -0.81 0.98 0.00 0.00 173.24 174.51 1fex n PRO 24 N -0.35 2.31 0.03 4.02 -0.04 -1.26 -3.54 135.00 136.17 1fex n PRO 24 Ca -0.08 -1.81 0.00 0.00 -0.04 0.00 0.00 63.50 61.57 1fex n PRO 24 Cb 0.62 -2.72 0.00 0.00 -0.04 0.00 0.00 33.50 31.36 1fex n PRO 24 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1fex n SER 25 N 5.10 -0.46 0.30 3.54 7.64 -1.26 -4.84 113.62 123.64 1fex n SER 25 Ca 0.52 0.10 -0.12 0.00 1.01 0.00 0.00 58.87 60.39 1fex n SER 25 Cb 0.24 0.83 -0.06 0.00 -1.01 0.00 0.00 64.21 64.22 1fex n SER 25 CO 0.00 0.00 0.00 0.77 -3.01 0.00 0.00 175.04 172.80 1fex h SER 26 N 0.00 -0.65 0.86 6.43 4.64 -1.92 0.87 113.55 123.79 1fex h SER 26 Ca 0.00 0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.34 1fex h SER 26 Cb 0.00 0.17 0.00 0.00 -0.31 0.00 0.00 62.40 62.26 1fex h SER 26 CO 0.00 -0.44 0.00 -0.37 -0.87 0.00 0.00 176.83 175.15 1fex h VAL 27 N -0.81 0.00 0.00 0.95 -1.51 -1.94 -2.95 116.25 109.98 1fex h VAL 27 Ca -0.08 -0.34 -0.22 0.00 -1.23 0.00 0.00 66.70 64.83 1fex h VAL 27 Cb 0.59 1.18 -0.04 0.00 -2.13 0.00 0.00 31.29 30.89 1fex h VAL 27 CO 0.13 0.00 -1.63 0.41 -1.23 0.00 0.00 177.57 175.25 1fex n THR 28 N -2.55 1.31 -0.98 7.19 -1.04 -1.13 -4.94 114.28 112.13 1fex n THR 28 Ca 0.02 -0.74 0.00 0.00 -2.04 0.00 0.00 64.05 61.29 1fex n THR 28 Cb 0.26 -0.79 0.00 0.00 -1.82 0.00 0.00 70.33 67.99 1fex n THR 28 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1fex n GLY 29 N 1.48 2.50 1.76 3.41 0.00 0.30 -4.97 105.19 109.66 1fex n GLY 29 Ca -0.14 -1.86 0.02 0.00 0.00 0.00 0.00 46.02 44.05 1fex n GLY 29 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1fex n ASN 30 N 0.00 1.32 -0.06 1.61 5.03 -1.26 -4.91 115.26 116.98 1fex n ASN 30 Ca 0.00 -2.22 -0.04 0.00 0.87 0.00 0.00 54.58 53.19 1fex n ASN 30 Cb 0.00 -0.36 -0.01 0.00 -1.02 0.00 0.00 39.78 38.38 1fex n ASN 30 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1fex n ALA 31 N 0.06 0.42 0.15 5.41 0.00 -1.26 -2.82 120.51 122.47 1fex n ALA 31 Ca 0.09 -0.41 0.19 0.00 0.00 0.00 0.00 53.44 53.31 1fex n ALA 31 Cb 1.02 0.01 0.78 0.00 0.00 0.00 0.00 19.45 21.27 1fex n ALA 31 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1fex h LEU 32 N -0.91 0.00 0.00 0.00 6.46 -1.91 0.41 115.31 119.36 1fex h LEU 32 Ca 0.00 0.00 -0.11 0.00 -0.12 0.00 0.00 57.88 57.65 1fex h LEU 32 Cb 0.48 0.00 -0.02 0.00 -0.73 0.00 0.00 40.66 40.39 1fex h LEU 32 CO 0.00 0.00 -0.64 -0.50 -0.62 0.00 0.00 178.44 176.68 1fex h TRP 33 N 0.00 0.00 -0.87 1.25 4.06 -1.86 -2.87 115.95 115.66 1fex h TRP 33 Ca 0.14 0.00 0.02 0.00 2.06 0.00 0.00 58.89 61.12 1fex h TRP 33 Cb 0.85 0.00 -0.05 0.00 -1.00 0.00 0.00 29.16 28.96 1fex h TRP 33 CO 0.00 1.19 0.57 0.87 -3.56 0.00 0.00 178.44 177.51 1fex h LYS 34 N -1.00 1.09 -0.21 0.49 1.79 -1.24 -2.29 116.57 115.20 1fex h LYS 34 Ca -0.17 -0.07 -0.09 0.00 -2.18 0.00 0.00 60.65 58.14 1fex h LYS 34 Cb 1.11 -0.25 -0.00 0.00 -1.58 0.00 0.00 32.23 31.51 1fex h LYS 34 CO -0.10 0.72 -0.22 0.00 -1.08 0.00 0.00 179.45 178.77 1fex h ALA 35 N 1.48 0.31 -0.92 3.86 0.00 -1.08 -3.00 119.26 119.91 1fex h ALA 35 Ca 0.33 -0.36 0.13 0.00 0.00 0.00 0.00 54.91 55.01 1fex h ALA 35 Cb -0.05 -0.07 -0.09 0.00 0.00 0.00 0.00 17.79 17.59 1fex h ALA 35 CO -0.09 0.26 0.54 1.98 0.00 0.00 0.00 179.25 181.95 1fex h MET 36 N 0.21 0.81 -0.36 0.00 1.85 -1.21 0.44 114.93 116.67 1fex h MET 36 Ca 0.03 -0.05 -0.01 0.00 -0.61 0.00 0.00 59.70 59.07 1fex h MET 36 Cb 0.77 -0.18 -0.02 0.00 0.43 0.00 0.00 31.60 32.60 1fex h MET 36 CO 0.05 0.54 0.20 1.49 -0.40 0.00 0.00 176.91 178.79 1fex h GLU 37 N 0.84 0.50 -0.72 0.39 4.22 -1.36 -2.22 114.58 116.24 1fex h GLU 37 Ca 0.47 -0.06 -0.04 0.00 0.08 0.00 0.00 59.36 59.81 1fex h GLU 37 Cb 0.53 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.65 1fex h GLU 37 CO -0.29 0.42 0.05 1.17 -2.18 0.00 0.00 179.01 178.18 1fex n LYS 38 N -4.76 3.77 0.00 1.92 3.00 -0.57 -4.58 118.16 116.94 1fex n LYS 38 Ca -0.01 -2.40 0.00 0.00 -0.00 0.00 0.00 58.31 55.91 1fex n LYS 38 Cb 0.08 -2.07 0.00 0.00 0.00 0.00 0.00 35.03 33.04 1fex n LYS 38 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1fex n SER 39 N 0.34 0.00 -3.15 3.14 2.88 0.15 -5.02 113.62 111.96 1fex n SER 39 Ca 0.24 0.00 0.05 0.00 -1.33 0.00 0.00 58.87 57.83 1fex n SER 39 Cb 1.02 -0.05 -0.01 0.00 -0.75 0.00 0.00 64.21 64.42 1fex n SER 39 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1fex s SER 40 N -1.45 -0.39 0.00 -3.46 0.01 -1.08 -5.06 113.70 102.26 1fex s SER 40 Ca 0.00 0.12 0.00 0.00 1.31 0.00 0.00 55.95 57.38 1fex s SER 40 Cb 0.00 1.28 0.00 0.00 0.21 0.00 0.00 66.02 67.51 1fex s SER 40 CO 0.00 -0.07 0.00 -0.11 0.41 0.00 0.00 173.24 173.47 1fex n LEU 41 N 5.26 0.00 0.00 2.44 -0.00 -1.26 -5.00 117.00 118.45 1fex n LEU 41 Ca 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.03 1fex n LEU 41 Cb 0.56 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.98 1fex n LEU 41 CO -0.15 0.00 0.00 0.41 -0.00 0.00 0.00 177.39 177.65 1fex n THR 42 N -0.93 0.00 -2.72 1.96 -1.04 -1.26 -5.06 114.28 105.23 1fex n THR 42 Ca 0.00 0.00 -0.00 0.00 -2.04 0.00 0.00 64.05 62.01 1fex n THR 42 Cb 0.00 0.00 0.02 0.00 -1.82 0.00 0.00 70.33 68.53 1fex n THR 42 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1fex s GLN 43 N -0.20 0.17 0.17 -2.82 -2.07 -1.26 -5.18 119.66 108.48 1fex s GLN 43 Ca 0.00 -0.11 -0.22 0.00 -1.82 0.00 0.00 55.36 53.21 1fex s GLN 43 Cb 0.00 0.01 0.06 0.00 -1.09 0.00 0.00 33.01 31.99 1fex s GLN 43 CO 0.00 -0.24 0.60 -1.01 -1.32 0.00 0.00 175.29 173.33 1fex s HIS 44 N 1.60 -0.48 0.09 9.60 3.76 -1.26 -5.14 115.29 123.46 1fex s HIS 44 Ca 0.18 0.23 -0.19 0.00 -0.15 0.00 0.00 55.06 55.13 1fex s HIS 44 Cb 0.07 0.56 -0.07 0.00 1.11 0.00 0.00 32.58 34.25 1fex s HIS 44 CO -0.13 -0.89 0.59 -1.54 -0.85 0.00 0.00 174.74 171.92 1fex s SER 45 N -2.77 7.07 0.34 1.40 1.04 -1.26 -4.81 113.70 114.70 1fex s SER 45 Ca 0.02 1.28 0.12 0.00 0.48 0.00 0.00 55.95 57.85 1fex s SER 45 Cb -0.01 -2.37 0.92 0.00 0.10 0.00 0.00 66.02 64.66 1fex s SER 45 CO -0.10 0.24 1.75 4.11 0.98 0.00 0.00 173.24 180.22 1fex h TRP 46 N 4.38 0.91 0.12 5.02 5.08 -1.92 -1.46 115.95 128.08 1fex h TRP 46 Ca -0.49 0.03 -0.01 0.00 1.08 0.00 0.00 58.89 59.50 1fex h TRP 46 Cb 1.21 -0.27 0.00 0.00 -3.00 0.00 0.00 29.16 27.11 1fex h TRP 46 CO 0.67 0.10 -0.06 0.37 -1.28 0.00 0.00 178.44 178.25 1fex h GLN 47 N 0.56 -0.16 -0.07 0.12 4.15 -1.93 -0.41 115.11 117.38 1fex h GLN 47 Ca 0.61 0.01 0.02 0.00 0.77 0.00 0.00 58.65 60.06 1fex h GLN 47 Cb 1.24 0.04 -0.00 0.00 0.21 0.00 0.00 27.48 28.96 1fex h GLN 47 CO -0.40 -0.04 0.08 1.03 -1.93 0.00 0.00 178.83 177.57 1fex h SER 48 N -0.23 0.00 0.16 -0.69 0.87 -1.68 -1.38 113.55 110.61 1fex h SER 48 Ca -0.02 0.00 -0.23 0.00 -1.23 0.00 0.00 61.79 60.31 1fex h SER 48 Cb 0.18 0.00 0.03 0.00 -0.44 0.00 0.00 62.40 62.17 1fex h SER 48 CO 0.03 0.00 -1.00 -0.07 -0.53 0.00 0.00 176.83 175.25 1fex h LEU 49 N 0.00 0.60 0.00 2.23 3.38 -0.90 -2.56 115.31 118.07 1fex h LEU 49 Ca 0.03 -0.93 -0.00 0.00 0.09 0.00 0.00 57.88 57.08 1fex h LEU 49 Cb 0.20 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.75 1fex h LEU 49 CO -0.00 1.48 -0.00 0.50 0.09 0.00 0.00 178.44 180.51 1fex h LYS 50 N -0.18 -0.00 -0.62 1.13 3.11 -0.31 -1.36 116.57 118.34 1fex h LYS 50 Ca -0.17 0.00 -0.01 0.00 -2.81 0.00 0.00 60.65 57.66 1fex h LYS 50 Cb 1.78 0.00 -0.03 0.00 -1.00 0.00 0.00 32.23 32.98 1fex h LYS 50 CO 0.19 0.13 0.36 0.22 -2.81 0.00 0.00 179.45 177.54 1fex h ASP 51 N -0.14 0.74 -0.49 4.20 3.58 -1.41 -1.84 116.42 121.07 1fex h ASP 51 Ca -0.00 -0.04 -0.06 0.00 0.42 0.00 0.00 57.03 57.34 1fex h ASP 51 Cb 0.14 -0.19 -0.02 0.00 1.72 0.00 0.00 39.33 40.98 1fex h ASP 51 CO 0.00 0.58 0.09 -0.09 -2.88 0.00 0.00 179.24 176.94 1fex h ARG 52 N 0.85 0.87 -0.70 0.28 9.65 -1.08 0.22 114.38 124.47 1fex h ARG 52 Ca 0.22 -0.20 0.01 0.00 -1.10 0.00 0.00 59.98 58.91 1fex h ARG 52 Cb -0.01 -0.12 -0.04 0.00 -1.39 0.00 0.00 29.97 28.42 1fex h ARG 52 CO -0.04 0.81 0.46 -0.92 2.80 0.00 0.00 179.97 183.08 1fex h TYR 53 N 0.82 0.86 0.00 2.20 3.20 -0.38 -2.05 116.97 121.63 1fex h TYR 53 Ca 0.17 0.02 -0.06 0.00 3.14 0.00 0.00 58.73 62.01 1fex h TYR 53 Cb 0.37 -0.29 -0.01 0.00 1.54 0.00 0.00 36.73 38.34 1fex h TYR 53 CO 0.02 0.54 -1.01 -0.07 -1.64 0.00 0.00 178.16 176.00 1fex h LEU 54 N 0.93 0.00 -0.25 2.82 3.38 -1.32 0.42 115.31 121.29 1fex h LEU 54 Ca 0.26 0.00 0.01 0.00 0.09 0.00 0.00 57.88 58.24 1fex h LEU 54 Cb -0.08 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.65 1fex h LEU 54 CO -0.06 0.20 0.13 0.11 0.09 0.00 0.00 178.44 178.91 1fex h LYS 55 N 0.00 0.26 0.00 1.13 1.79 0.17 -3.41 116.57 116.51 1fex h LYS 55 Ca -0.05 -0.02 -0.11 0.00 -2.18 0.00 0.00 60.65 58.29 1fex h LYS 55 Cb 1.20 -0.06 -0.10 0.00 -1.58 0.00 0.00 32.23 31.70 1fex h LYS 55 CO 0.02 0.17 -0.11 -2.39 -1.08 0.00 0.00 179.45 176.06 1fex n HIS 56 N -4.97 -1.20 0.04 -1.35 1.44 -1.15 -5.04 115.22 102.99 1fex n HIS 56 Ca -0.02 -1.06 0.00 0.00 -2.01 0.00 0.00 57.72 54.63 1fex n HIS 56 Cb 0.06 1.21 0.00 0.00 0.12 0.00 0.00 29.99 31.38 1fex n HIS 56 CO 0.00 0.00 0.00 1.28 -2.81 0.00 0.00 176.34 174.81 1fex n LEU 57 N -0.72 0.22 0.00 2.39 4.77 -1.02 -5.05 117.00 117.60 1fex n LEU 57 Ca -0.12 0.13 0.03 0.00 -0.03 0.00 0.00 56.01 56.02 1fex n LEU 57 Cb 0.72 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.80 1fex n LEU 57 CO -0.09 -0.62 -0.05 0.54 -1.33 0.00 0.00 177.39 175.85 1fex n ARG 58 N -2.92 -0.51 0.00 3.23 1.74 0.14 -5.03 116.66 113.32 1fex n ARG 58 Ca 0.00 0.33 0.00 0.00 -0.77 0.00 0.00 57.85 57.41 1fex n ARG 58 Cb 0.00 -0.62 0.00 0.00 -1.02 0.00 0.00 32.46 30.82 1fex n ARG 58 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52