#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1irf n VAL 3 N 0.00 4.39 -2.43 0.52 0.24 -1.26 -5.04 118.33 114.75 1irf n VAL 3 Ca 0.00 -5.71 -0.24 0.00 -2.04 0.00 0.00 64.34 56.35 1irf n VAL 3 Cb 0.00 -2.00 0.06 0.00 -1.47 0.00 0.00 33.84 30.43 1irf n VAL 3 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 1irf s GLU 4 N -2.88 2.26 -0.52 7.34 8.01 -1.26 -5.07 118.70 126.58 1irf s GLU 4 Ca 0.35 -0.59 0.04 0.00 0.01 0.00 0.00 54.97 54.78 1irf s GLU 4 Cb 0.10 -2.32 0.16 0.00 -4.31 0.00 0.00 34.13 27.76 1irf s GLU 4 CO 0.04 -1.06 0.36 1.03 0.01 0.00 0.00 175.26 175.64 1irf s ARG 5 N -5.04 1.60 0.59 1.61 0.52 -1.26 -4.83 118.95 112.14 1irf s ARG 5 Ca 0.60 -2.51 0.37 0.00 -0.52 0.00 0.00 55.73 53.67 1irf s ARG 5 Cb -0.10 -2.47 1.81 0.00 0.52 0.00 0.00 34.95 34.71 1irf s ARG 5 CO 0.42 -1.27 2.16 0.52 0.02 0.00 0.00 175.30 177.15 1irf h MET 6 N 5.96 0.00 -0.41 3.54 2.86 -1.98 -3.48 114.93 121.42 1irf h MET 6 Ca 0.12 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.76 1irf h MET 6 Cb 0.86 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.52 1irf h MET 6 CO 0.54 0.02 0.00 0.54 1.06 0.00 0.00 176.91 179.07 1irf n ARG 7 N -3.19 0.00 -0.10 1.72 3.00 -1.26 -4.50 116.66 112.33 1irf n ARG 7 Ca -0.01 0.21 -0.10 0.00 -0.01 0.00 0.00 57.85 57.94 1irf n ARG 7 Cb 0.20 0.00 -0.02 0.00 0.00 0.00 0.00 32.46 32.64 1irf n ARG 7 CO 0.00 0.00 0.00 1.98 0.00 0.00 0.00 177.63 179.61 1irf h MET 8 N 0.00 0.49 -0.46 5.56 4.05 -1.95 -1.21 114.93 121.41 1irf h MET 8 Ca 0.00 -0.10 0.08 0.00 -0.28 0.00 0.00 59.70 59.40 1irf h MET 8 Cb 0.00 -0.08 -0.10 0.00 -0.80 0.00 0.00 31.60 30.63 1irf h MET 8 CO 0.00 0.51 -0.43 0.00 0.23 0.00 0.00 176.91 177.22 1irf h ARG 9 N 0.37 -0.28 -0.21 0.39 3.08 -2.00 0.22 114.38 115.95 1irf h ARG 9 Ca 0.11 0.02 -0.16 0.00 0.07 0.00 0.00 59.98 60.01 1irf h ARG 9 Cb 0.21 0.06 -0.00 0.00 0.08 0.00 0.00 29.97 30.32 1irf h ARG 9 CO -0.01 -0.19 -0.54 -1.00 -1.07 0.00 0.00 179.97 177.16 1irf h PRO 10 N -0.29 0.62 -0.70 0.04 0.13 -1.84 -1.17 132.00 128.79 1irf h PRO 10 Ca 0.15 -0.39 0.09 0.00 -0.87 0.00 0.00 66.00 64.99 1irf h PRO 10 Cb 0.58 0.04 -0.07 0.00 0.13 0.00 0.00 31.00 31.68 1irf h PRO 10 CO -0.61 1.00 0.34 2.35 -0.23 0.00 0.00 178.00 180.85 1irf h TRP 11 N 0.48 0.61 -0.06 1.56 7.01 -0.04 0.15 115.95 125.66 1irf h TRP 11 Ca 0.01 0.03 -0.06 0.00 2.11 0.00 0.00 58.89 60.98 1irf h TRP 11 Cb 1.10 -0.17 0.00 0.00 -2.10 0.00 0.00 29.16 28.00 1irf h TRP 11 CO 0.05 0.21 -0.18 -0.07 -2.79 0.00 0.00 178.44 175.66 1irf h LEU 12 N 0.58 0.27 -1.21 0.65 4.07 -0.52 -1.37 115.31 117.77 1irf h LEU 12 Ca 0.35 -0.61 0.23 0.00 0.08 0.00 0.00 57.88 57.93 1irf h LEU 12 Cb 0.38 -0.08 -0.10 0.00 1.08 0.00 0.00 40.66 41.94 1irf h LEU 12 CO -0.28 0.83 0.63 -0.08 -1.08 0.00 0.00 178.44 178.46 1irf h GLU 13 N -0.28 0.53 0.34 1.13 4.57 -0.53 0.36 114.58 120.70 1irf h GLU 13 Ca -0.01 -0.03 -0.02 0.00 -1.18 0.00 0.00 59.36 58.13 1irf h GLU 13 Cb 0.80 -0.12 0.00 0.00 -0.16 0.00 0.00 28.75 29.27 1irf h GLU 13 CO 0.04 0.35 -0.16 1.49 -1.18 0.00 0.00 179.01 179.55 1irf h GLU 14 N 0.55 -0.44 -0.73 1.92 4.22 -0.58 -1.25 114.58 118.27 1irf h GLU 14 Ca 0.58 0.03 0.15 0.00 0.08 0.00 0.00 59.36 60.20 1irf h GLU 14 Cb 1.21 0.10 -0.11 0.00 0.50 0.00 0.00 28.75 30.46 1irf h GLU 14 CO -0.33 -0.29 0.18 1.96 -2.18 0.00 0.00 179.01 178.34 1irf h GLN 15 N -0.97 0.27 -0.07 1.92 1.08 -0.64 0.47 115.11 117.17 1irf h GLN 15 Ca -0.05 -0.02 -0.00 0.00 -1.45 0.00 0.00 58.65 57.13 1irf h GLN 15 Cb 0.35 -0.06 -0.00 0.00 -0.05 0.00 0.00 27.48 27.72 1irf h GLN 15 CO 0.08 0.18 0.03 0.82 -0.95 0.00 0.00 178.83 178.99 1irf h ILE 16 N 0.28 1.11 -0.39 2.54 2.04 -0.39 0.24 117.51 122.94 1irf h ILE 16 Ca 0.41 -0.32 -0.00 0.00 1.00 0.00 0.00 64.86 65.94 1irf h ILE 16 Cb 0.68 1.21 -0.02 0.00 -0.74 0.00 0.00 36.82 37.95 1irf h ILE 16 CO -0.49 0.09 0.23 0.78 0.00 0.00 0.00 178.15 178.76 1irf h ASN 17 N -0.02 0.48 0.74 1.72 4.21 0.12 -2.42 115.58 120.41 1irf h ASN 17 Ca 0.02 -0.06 -0.06 0.00 1.21 0.00 0.00 56.30 57.42 1irf h ASN 17 Cb 0.12 -0.12 -0.01 0.00 -1.12 0.00 0.00 38.32 37.19 1irf h ASN 17 CO -0.00 0.40 -0.27 0.28 -1.29 0.00 0.00 177.43 176.54 1irf h SER 18 N 0.52 0.00 -4.99 5.81 0.02 0.01 -3.48 113.55 111.44 1irf h SER 18 Ca 0.14 0.00 -0.20 0.00 -0.84 0.00 0.00 61.79 60.89 1irf h SER 18 Cb 0.01 0.00 0.16 0.00 0.14 0.00 0.00 62.40 62.71 1irf h SER 18 CO -0.03 0.27 -0.68 -3.20 -1.14 0.00 0.00 176.83 172.05 1irf n ASN 19 N -3.55 -5.80 0.07 3.07 5.15 0.85 -4.94 115.26 110.11 1irf n ASN 19 Ca -0.01 -0.57 -0.06 0.00 -0.60 0.00 0.00 54.58 53.34 1irf n ASN 19 Cb 0.42 -4.33 -0.10 0.00 -0.53 0.00 0.00 39.78 35.24 1irf n ASN 19 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1irf h THR 20 N -0.85 1.68 -3.30 -0.44 1.03 -1.82 -3.44 112.91 105.76 1irf h THR 20 Ca -0.49 -3.31 -0.64 0.00 -0.01 0.00 0.00 66.41 61.97 1irf h THR 20 Cb 1.25 2.79 -0.19 0.00 -1.07 0.00 0.00 68.15 70.93 1irf h THR 20 CO 0.35 0.94 -0.63 -0.63 -0.01 0.00 0.00 175.52 175.55 1irf s ILE 21 N -2.78 4.21 -1.12 0.00 -1.09 -1.26 -5.01 121.20 114.15 1irf s ILE 21 Ca 0.01 -0.25 -0.23 0.00 -2.23 0.00 0.00 60.65 57.95 1irf s ILE 21 Cb 0.10 -2.85 -0.12 0.00 -1.58 0.00 0.00 42.46 38.01 1irf s ILE 21 CO 0.81 0.50 1.95 -0.81 -1.23 0.00 0.00 174.94 176.17 1irf n PRO 22 N 3.33 1.36 0.00 2.79 -0.04 -1.26 -2.07 135.00 139.11 1irf n PRO 22 Ca -0.17 -2.29 0.00 0.00 -0.04 0.00 0.00 63.50 61.00 1irf n PRO 22 Cb 0.53 -3.67 0.00 0.00 -0.04 0.00 0.00 33.50 30.32 1irf n PRO 22 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1irf n GLY 23 N 5.71 2.99 3.69 0.55 0.00 -1.26 -5.02 105.19 111.84 1irf n GLY 23 Ca 0.45 -0.38 -0.42 0.00 0.00 0.00 0.00 46.02 45.66 1irf n GLY 23 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1irf s LEU 24 N 0.00 4.27 -0.10 0.99 2.96 -0.88 -4.54 118.68 121.38 1irf s LEU 24 Ca 0.00 1.60 -0.33 0.00 -0.22 0.00 0.00 54.13 55.18 1irf s LEU 24 Cb 0.00 -3.56 0.14 0.00 0.50 0.00 0.00 46.19 43.27 1irf s LEU 24 CO 0.00 -0.44 1.39 -1.59 -1.32 0.00 0.00 176.35 174.39 1irf s LYS 25 N 1.88 0.11 -0.14 1.98 0.00 0.50 -4.59 119.74 119.49 1irf s LYS 25 Ca 0.50 -0.06 -0.29 0.00 0.00 0.00 0.00 55.97 56.12 1irf s LYS 25 Cb -0.20 0.04 -0.02 0.00 0.00 0.00 0.00 37.83 37.65 1irf s LYS 25 CO 0.20 -0.05 1.27 -1.58 0.00 0.00 0.00 175.35 175.19 1irf s TRP 26 N -2.13 2.87 0.07 1.78 0.52 -1.26 0.25 118.94 121.04 1irf s TRP 26 Ca 0.14 1.01 -0.03 0.00 0.02 0.00 0.00 56.10 57.23 1irf s TRP 26 Cb 0.06 -3.51 -0.28 0.00 -1.15 0.00 0.00 33.47 28.59 1irf s TRP 26 CO -0.06 -1.74 1.13 -0.07 0.02 0.00 0.00 176.95 176.24 1irf h LEU 27 N 9.47 0.39 -5.97 2.99 3.38 0.53 -3.39 115.31 122.70 1irf h LEU 27 Ca -0.28 -0.42 -0.50 0.00 0.09 0.00 0.00 57.88 56.77 1irf h LEU 27 Cb 1.12 -0.13 -0.34 0.00 0.09 0.00 0.00 40.66 41.40 1irf h LEU 27 CO 0.95 1.33 -0.92 0.59 0.09 0.00 0.00 178.44 180.49 1irf n ASN 28 N -3.51 -0.87 0.22 -0.43 5.03 -0.96 -4.99 115.26 109.74 1irf n ASN 28 Ca -0.08 -2.61 0.12 0.00 0.87 0.00 0.00 54.58 52.88 1irf n ASN 28 Cb 1.02 -0.09 0.70 0.00 -1.02 0.00 0.00 39.78 40.39 1irf n ASN 28 CO 0.00 0.00 0.00 0.50 -1.83 0.00 0.00 177.26 175.93 1irf h LYS 29 N 4.95 0.00 -0.36 3.52 1.63 -1.77 0.14 116.57 124.68 1irf h LYS 29 Ca 0.15 0.00 0.06 0.00 -0.85 0.00 0.00 60.65 60.01 1irf h LYS 29 Cb 0.94 0.00 -0.05 0.00 -0.60 0.00 0.00 32.23 32.52 1irf h LYS 29 CO 0.35 0.00 0.05 1.05 -3.45 0.00 0.00 179.45 177.45 1irf h GLU 30 N 0.00 0.16 -0.33 1.90 9.09 -1.94 -0.07 114.58 123.39 1irf h GLU 30 Ca 0.05 -0.01 0.00 0.00 0.05 0.00 0.00 59.36 59.45 1irf h GLU 30 Cb 0.20 -0.04 0.00 0.00 -1.65 0.00 0.00 28.75 27.26 1irf h GLU 30 CO -0.00 0.11 0.00 1.63 0.05 0.00 0.00 179.01 180.80 1irf n LYS 31 N -5.12 2.08 -2.73 1.06 5.02 -0.85 -4.95 118.16 112.67 1irf n LYS 31 Ca 0.02 -1.64 -0.09 0.00 -2.02 0.00 0.00 58.31 54.57 1irf n LYS 31 Cb 0.17 -1.42 0.05 0.00 -0.02 0.00 0.00 35.03 33.80 1irf n LYS 31 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1irf n LYS 32 N 0.85 -3.10 -3.72 1.97 5.02 -0.04 -4.66 118.16 114.48 1irf n LYS 32 Ca 0.17 0.49 -0.38 0.00 -2.02 0.00 0.00 58.31 56.58 1irf n LYS 32 Cb 0.43 -4.31 -0.12 0.00 -0.02 0.00 0.00 35.03 31.01 1irf n LYS 32 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1irf s ILE 33 N -3.21 4.24 0.03 -0.18 1.09 0.33 0.65 121.20 124.14 1irf s ILE 33 Ca 0.08 -0.54 0.09 0.00 -1.10 0.00 0.00 60.65 59.17 1irf s ILE 33 Cb -0.01 -3.16 -0.03 0.00 -1.06 0.00 0.00 42.46 38.21 1irf s ILE 33 CO 0.42 0.10 -0.26 0.72 -0.10 0.00 0.00 174.94 175.82 1irf s PHE 34 N 1.55 2.28 -0.05 3.97 -0.71 0.13 0.12 117.98 125.28 1irf s PHE 34 Ca 0.04 -0.42 0.05 0.00 -1.04 0.00 0.00 56.93 55.57 1irf s PHE 34 Cb -0.17 -1.40 -0.01 0.00 -1.21 0.00 0.00 43.02 40.23 1irf s PHE 34 CO 0.04 0.08 -0.22 -1.14 -1.34 0.00 0.00 175.22 172.64 1irf s GLN 35 N -1.05 2.15 0.17 1.99 -0.44 0.14 0.95 119.66 123.57 1irf s GLN 35 Ca 0.11 -0.77 0.09 0.00 -2.50 0.00 0.00 55.36 52.29 1irf s GLN 35 Cb -0.10 -1.87 -0.04 0.00 -1.64 0.00 0.00 33.01 29.36 1irf s GLN 35 CO 0.01 0.34 -0.13 0.42 0.50 0.00 0.00 175.29 176.43 1irf s ILE 36 N -0.13 3.03 0.03 -2.34 1.01 -0.59 -0.37 121.20 121.85 1irf s ILE 36 Ca -0.02 -1.66 -0.03 0.00 0.00 0.00 0.00 60.65 58.94 1irf s ILE 36 Cb -0.12 -2.47 -0.28 0.00 0.01 0.00 0.00 42.46 39.60 1irf s ILE 36 CO 0.03 -0.06 0.98 1.55 0.00 0.00 0.00 174.94 177.43 1irf h PRO 37 N 3.12 0.25 -1.36 2.79 0.13 -1.85 0.06 132.00 135.13 1irf h PRO 37 Ca -0.47 -0.42 0.17 0.00 -0.87 0.00 0.00 66.00 64.40 1irf h PRO 37 Cb 1.20 0.16 -0.04 0.00 0.13 0.00 0.00 31.00 32.44 1irf h PRO 37 CO 0.52 1.14 -0.24 0.91 -0.23 0.00 0.00 178.00 180.10 1irf n TRP 38 N -3.47 -1.53 -1.73 1.56 7.02 -1.26 -4.34 117.44 113.68 1irf n TRP 38 Ca -0.13 0.77 -0.37 0.00 -1.02 0.00 0.00 57.50 56.75 1irf n TRP 38 Cb 1.03 -1.39 0.05 0.00 -2.42 0.00 0.00 31.31 28.58 1irf n TRP 38 CO 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 177.69 175.67 1irf n MET 39 N -2.45 2.78 -0.40 -0.99 -0.00 -1.26 -4.57 117.12 110.22 1irf n MET 39 Ca 0.00 -3.49 0.39 0.00 -0.00 0.00 0.00 57.70 54.60 1irf n MET 39 Cb 0.28 -2.28 0.76 0.00 -0.00 0.00 0.00 33.22 31.99 1irf n MET 39 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 175.97 176.42 1irf h HIS 40 N 2.59 0.01 0.19 3.17 3.86 -1.90 -2.00 115.15 121.08 1irf h HIS 40 Ca 0.57 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.77 1irf h HIS 40 Cb 0.39 -0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.85 1irf h HIS 40 CO 1.25 -0.00 -0.09 0.00 0.86 0.00 0.00 177.93 179.95 1irf h ALA 41 N 1.33 -0.56 -1.92 2.45 0.00 -1.85 -3.40 119.26 115.31 1irf h ALA 41 Ca 0.64 -0.06 -0.68 0.00 0.00 0.00 0.00 54.91 54.81 1irf h ALA 41 Cb 2.55 0.10 -0.18 0.00 0.00 0.00 0.00 17.79 20.26 1irf h ALA 41 CO -0.01 -0.54 0.18 0.00 0.00 0.00 0.00 179.25 178.88 1irf s ALA 42 N -3.48 3.35 -1.40 0.00 0.00 -0.75 -4.88 121.76 114.60 1irf s ALA 42 Ca -0.04 -1.97 0.19 0.00 0.00 0.00 0.00 51.96 50.14 1irf s ALA 42 Cb 0.00 -3.53 0.94 0.00 0.00 0.00 0.00 23.12 20.53 1irf s ALA 42 CO 0.11 -2.31 1.58 0.54 0.00 0.00 0.00 175.76 175.69 1irf n ARG 43 N 6.55 0.25 0.00 0.00 1.74 -1.25 -4.50 116.66 119.44 1irf n ARG 43 Ca -0.07 0.11 0.00 0.00 -0.77 0.00 0.00 57.85 57.12 1irf n ARG 43 Cb 0.44 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.38 1irf n ARG 43 CO 0.00 0.00 0.00 0.72 -1.52 0.00 0.00 177.63 176.83 1irf n HIS 44 N -1.30 0.00 -2.74 -1.55 8.25 -1.26 -5.09 115.22 111.53 1irf n HIS 44 Ca 0.09 0.00 -0.05 0.00 -0.26 0.00 0.00 57.72 57.50 1irf n HIS 44 Cb 0.16 0.00 0.03 0.00 1.12 0.00 0.00 29.99 31.30 1irf n HIS 44 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1irf n GLY 45 N 2.79 -0.66 0.00 -1.41 0.00 -1.26 -4.85 105.19 99.80 1irf n GLY 45 Ca 0.00 0.54 0.00 0.00 0.00 0.00 0.00 46.02 46.56 1irf n GLY 45 CO 0.00 0.00 0.00 -2.67 0.00 0.00 0.00 173.32 170.65 1irf n TRP 46 N 2.38 0.00 -0.95 1.61 2.14 -1.26 -4.92 117.44 116.44 1irf n TRP 46 Ca 0.13 0.00 -0.18 0.00 2.07 0.00 0.00 57.50 59.52 1irf n TRP 46 Cb 0.61 0.00 -0.11 0.00 -0.81 0.00 0.00 31.31 31.00 1irf n TRP 46 CO 0.00 0.00 0.00 -3.47 2.07 0.00 0.00 177.69 176.29 1irf n ASP 47 N -0.01 5.52 -1.96 -0.67 2.03 -1.26 -4.34 116.55 115.86 1irf n ASP 47 Ca 0.00 -2.39 -0.22 0.00 0.52 0.00 0.00 54.79 52.70 1irf n ASP 47 Cb 0.00 -1.29 0.03 0.00 -0.72 0.00 0.00 41.12 39.14 1irf n ASP 47 CO 0.00 0.00 0.00 0.55 -1.92 0.00 0.00 177.20 175.83 1irf n VAL 48 N 2.96 2.48 0.50 5.18 3.14 -1.26 -2.58 118.33 128.75 1irf n VAL 48 Ca 0.47 -4.13 0.11 0.00 -2.96 0.00 0.00 64.34 57.84 1irf n VAL 48 Cb 0.60 -1.02 0.02 0.00 -1.06 0.00 0.00 33.84 32.38 1irf n VAL 48 CO 0.00 0.00 0.00 -1.84 -6.46 0.00 0.00 176.83 168.53 1irf n GLU 49 N -0.73 0.33 -0.02 1.45 0.00 -1.26 -3.08 120.64 117.32 1irf n GLU 49 Ca 0.42 0.01 -0.09 0.00 0.00 0.00 0.00 57.16 57.49 1irf n GLU 49 Cb 0.95 -1.62 -0.04 0.00 0.00 0.00 0.00 31.44 30.74 1irf n GLU 49 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.13 178.00 1irf h LYS 50 N 0.00 0.05 -0.18 3.44 6.56 -1.89 -3.17 116.57 121.38 1irf h LYS 50 Ca 0.00 -0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.59 1irf h LYS 50 Cb 0.76 -0.01 0.00 0.00 -0.57 0.00 0.00 32.23 32.41 1irf h LYS 50 CO 0.00 0.03 0.00 -0.25 -2.06 0.00 0.00 179.45 177.17 1irf n ASP 51 N -5.13 2.58 -0.02 0.86 8.00 -1.26 -4.69 116.55 116.90 1irf n ASP 51 Ca -0.03 -2.13 0.04 0.00 0.71 0.00 0.00 54.79 53.38 1irf n ASP 51 Cb 0.09 -0.17 0.42 0.00 -0.02 0.00 0.00 41.12 41.44 1irf n ASP 51 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1irf h ALA 52 N 1.06 1.72 -0.30 2.24 0.00 -1.51 0.33 119.26 122.79 1irf h ALA 52 Ca 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.85 1irf h ALA 52 Cb 0.70 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.31 1irf h ALA 52 CO 0.02 0.25 0.05 -1.00 0.00 0.00 0.00 179.25 178.57 1irf h PRO 53 N 0.57 0.44 0.00 0.00 0.13 -1.84 0.83 132.00 132.14 1irf h PRO 53 Ca 0.17 -0.07 0.00 0.00 -0.87 0.00 0.00 66.00 65.23 1irf h PRO 53 Cb -0.02 -0.08 0.00 0.00 0.13 0.00 0.00 31.00 31.03 1irf h PRO 53 CO -0.04 0.43 -0.01 -0.07 -0.23 0.00 0.00 178.00 178.09 1irf h LEU 54 N 0.43 0.00 -0.86 1.56 4.07 -1.64 -2.86 115.31 116.02 1irf h LEU 54 Ca 0.10 0.00 0.22 0.00 0.08 0.00 0.00 57.88 58.28 1irf h LEU 54 Cb 0.21 0.00 -0.16 0.00 1.08 0.00 0.00 40.66 41.79 1irf h LEU 54 CO 0.00 0.12 -0.04 0.49 -1.08 0.00 0.00 178.44 177.94 1irf n PHE 55 N -2.68 0.49 -0.09 1.13 3.72 0.10 0.71 117.46 120.84 1irf n PHE 55 Ca -0.00 1.04 -0.12 0.00 -0.05 0.00 0.00 57.45 58.31 1irf n PHE 55 Cb 0.00 -1.11 -0.04 0.00 -0.94 0.00 0.00 39.48 37.39 1irf n PHE 55 CO 0.00 0.00 0.00 -0.09 -0.05 0.00 0.00 176.76 176.62 1irf h ARG 56 N 0.00 0.58 -0.31 -1.08 1.12 0.56 -2.85 114.38 112.40 1irf h ARG 56 Ca 0.49 -0.26 0.09 0.00 -1.11 0.00 0.00 59.98 59.19 1irf h ARG 56 Cb 0.96 -0.01 -0.01 0.00 -0.01 0.00 0.00 29.97 30.90 1irf h ARG 56 CO -0.83 0.83 0.24 -2.95 -3.11 0.00 0.00 179.97 174.15 1irf h ASN 57 N 0.32 0.00 -0.83 -3.80 7.08 0.53 -2.56 115.58 116.32 1irf h ASN 57 Ca 0.06 0.00 0.18 0.00 -3.08 0.00 0.00 56.30 53.46 1irf h ASN 57 Cb 0.67 0.00 -0.16 0.00 -2.08 0.00 0.00 38.32 36.75 1irf h ASN 57 CO 0.04 0.00 -0.14 -0.50 -2.08 0.00 0.00 177.43 174.75 1irf h TRP 58 N 0.00 -0.32 -0.83 4.14 -0.00 -0.97 1.15 115.95 119.12 1irf h TRP 58 Ca 0.14 0.07 0.09 0.00 -0.00 0.00 0.00 58.89 59.19 1irf h TRP 58 Cb 0.62 0.27 -0.07 0.00 -0.00 0.00 0.00 29.16 29.98 1irf h TRP 58 CO 0.00 -0.34 0.48 0.00 -0.00 0.00 0.00 178.44 178.58 1irf h ALA 59 N 1.82 1.18 0.11 1.49 0.00 -1.63 0.63 119.26 122.86 1irf h ALA 59 Ca 0.42 0.02 -0.30 0.00 0.00 0.00 0.00 54.91 55.06 1irf h ALA 59 Cb 0.70 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 1irf h ALA 59 CO -0.82 0.13 -1.56 0.82 0.00 0.00 0.00 179.25 177.82 1irf h ILE 60 N 0.82 0.92 -0.35 0.00 1.08 -0.91 0.50 117.51 119.58 1irf h ILE 60 Ca 0.39 -2.38 -0.07 0.00 -0.39 0.00 0.00 64.86 62.42 1irf h ILE 60 Cb 0.33 2.63 -0.01 0.00 -3.07 0.00 0.00 36.82 36.70 1irf h ILE 60 CO -0.23 0.72 -0.05 -0.74 -0.69 0.00 0.00 178.15 177.17 1irf h HIS 61 N -0.25 0.72 -0.22 1.37 -0.00 0.13 -2.71 115.15 114.19 1irf h HIS 61 Ca -0.34 -0.14 0.00 0.00 -0.00 0.00 0.00 60.37 59.89 1irf h HIS 61 Cb 1.81 -0.18 0.00 0.00 -0.00 0.00 0.00 27.41 29.04 1irf h HIS 61 CO 0.11 0.78 0.00 0.25 -0.00 0.00 0.00 177.93 179.07 1irf n THR 62 N -4.45 0.41 -3.46 6.26 -2.24 0.22 -4.75 114.28 106.26 1irf n THR 62 Ca -0.02 -0.33 -0.21 0.00 -2.27 0.00 0.00 64.05 61.22 1irf n THR 62 Cb 0.31 0.05 0.04 0.00 -2.10 0.00 0.00 70.33 68.63 1irf n THR 62 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1irf n GLY 63 N 0.75 -1.12 0.00 3.38 0.00 -1.02 -4.94 105.19 102.24 1irf n GLY 63 Ca 0.08 0.51 0.00 0.00 0.00 0.00 0.00 46.02 46.61 1irf n GLY 63 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1irf n LYS 64 N -3.34 0.28 -4.52 1.61 4.81 0.16 -5.02 118.16 112.14 1irf n LYS 64 Ca -0.09 0.00 -0.24 0.00 -0.87 0.00 0.00 58.31 57.11 1irf n LYS 64 Cb 0.59 -0.86 -0.14 0.00 0.02 0.00 0.00 35.03 34.64 1irf n LYS 64 CO 0.00 0.00 0.00 -1.58 1.17 0.00 0.00 177.40 176.99 1irf s HIS 65 N -1.73 1.74 -0.10 5.64 5.04 -0.28 -5.03 115.29 120.58 1irf s HIS 65 Ca 0.00 -0.38 0.03 0.00 -1.54 0.00 0.00 55.06 53.17 1irf s HIS 65 Cb 0.00 -1.01 0.01 0.00 0.04 0.00 0.00 32.58 31.61 1irf s HIS 65 CO 0.00 0.11 -0.20 -0.65 -2.34 0.00 0.00 174.74 171.66 1irf s GLN 66 N -1.35 2.64 -0.43 2.88 -1.52 -1.26 -4.21 119.66 116.41 1irf s GLN 66 Ca 0.06 -0.73 -0.29 0.00 -1.95 0.00 0.00 55.36 52.46 1irf s GLN 66 Cb -0.09 -2.05 0.01 0.00 -0.22 0.00 0.00 33.01 30.66 1irf s GLN 66 CO 0.02 0.11 1.47 -1.25 -0.25 0.00 0.00 175.29 175.39 1irf s PRO 67 N 0.51 3.49 0.00 2.91 0.04 -1.26 -1.85 135.00 138.83 1irf s PRO 67 Ca -0.16 0.93 0.00 0.00 0.04 0.00 0.00 61.00 61.81 1irf s PRO 67 Cb -0.17 -4.07 0.00 0.00 0.04 0.00 0.00 34.50 30.30 1irf s PRO 67 CO 0.06 -1.68 0.00 0.41 0.04 0.00 0.00 177.00 175.83 1irf n GLY 68 N 5.16 1.59 1.05 0.56 0.00 -1.26 -4.92 105.19 107.37 1irf n GLY 68 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.19 1irf n GLY 68 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1irf n ILE 69 N -0.52 0.02 -4.05 -0.61 -0.00 -1.07 -5.10 119.36 108.03 1irf n ILE 69 Ca 0.00 0.01 -0.24 0.00 -0.00 0.00 0.00 62.75 62.52 1irf n ILE 69 Cb 0.00 -1.45 -0.01 0.00 -0.00 0.00 0.00 39.64 38.17 1irf n ILE 69 CO 0.00 0.00 0.00 -0.67 -0.00 0.00 0.00 176.55 175.88 1irf n ASP 70 N -2.98 2.69 -4.73 4.38 -0.08 -0.77 -5.02 116.55 110.03 1irf n ASP 70 Ca 0.00 -2.70 -0.39 0.00 -1.51 0.00 0.00 54.79 50.19 1irf n ASP 70 Cb 0.47 0.05 -0.05 0.00 2.34 0.00 0.00 41.12 43.93 1irf n ASP 70 CO 0.00 0.00 0.00 -0.54 0.12 0.00 0.00 177.20 176.78 1irf s LYS 71 N -3.84 4.37 -1.32 -0.67 3.01 -1.26 -4.76 119.74 115.26 1irf s LYS 71 Ca 0.20 0.68 -0.16 0.00 -1.01 0.00 0.00 55.97 55.67 1irf s LYS 71 Cb -0.02 -3.42 0.02 0.00 -1.01 0.00 0.00 37.83 33.41 1irf s LYS 71 CO 0.13 0.18 2.05 -0.35 0.51 0.00 0.00 175.35 177.87 1irf n PRO 72 N 3.48 2.72 -2.87 -1.68 -0.04 -1.26 -4.89 135.00 130.46 1irf n PRO 72 Ca -0.05 -2.68 -0.43 0.00 -0.04 0.00 0.00 63.50 60.30 1irf n PRO 72 Cb 0.51 -3.32 -0.04 0.00 -0.04 0.00 0.00 33.50 30.61 1irf n PRO 72 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 1irf s ASP 73 N 3.83 6.43 0.38 3.54 2.15 -1.26 -4.89 116.67 126.85 1irf s ASP 73 Ca 0.51 -0.07 0.21 0.00 0.43 0.00 0.00 52.55 53.63 1irf s ASP 73 Cb 0.11 -2.43 0.54 0.00 -0.30 0.00 0.00 42.92 40.84 1irf s ASP 73 CO -0.01 -1.06 1.66 1.55 -0.17 0.00 0.00 175.17 177.15 1irf h PRO 74 N 9.11 0.00 -0.12 4.34 0.13 -1.99 -3.19 132.00 140.28 1irf h PRO 74 Ca -0.25 0.00 0.04 0.00 -0.87 0.00 0.00 66.00 64.92 1irf h PRO 74 Cb 1.08 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.16 1irf h PRO 74 CO 1.02 0.29 -0.17 0.87 -0.23 0.00 0.00 178.00 179.78 1irf h LYS 75 N 0.00 -0.21 -0.23 0.86 1.57 -1.90 -0.77 116.57 115.88 1irf h LYS 75 Ca -0.00 0.01 -0.12 0.00 -1.87 0.00 0.00 60.65 58.67 1irf h LYS 75 Cb 1.01 0.05 -0.01 0.00 0.08 0.00 0.00 32.23 33.35 1irf h LYS 75 CO 0.04 -0.14 -0.37 1.15 -0.57 0.00 0.00 179.45 179.56 1irf h THR 76 N -0.22 1.29 -0.87 -0.16 2.02 -1.98 -2.73 112.91 110.26 1irf h THR 76 Ca 0.09 -1.50 0.10 0.00 0.77 0.00 0.00 66.41 65.88 1irf h THR 76 Cb 0.36 1.52 -0.06 0.00 -1.74 0.00 0.00 68.15 68.22 1irf h THR 76 CO -0.25 0.47 0.56 -0.50 0.37 0.00 0.00 175.52 176.17 1irf h TRP 77 N 0.43 0.90 -0.16 3.16 6.55 -1.30 0.65 115.95 126.19 1irf h TRP 77 Ca 0.04 0.02 0.03 0.00 0.95 0.00 0.00 58.89 59.94 1irf h TRP 77 Cb 0.84 -0.29 -0.03 0.00 -0.86 0.00 0.00 29.16 28.82 1irf h TRP 77 CO 0.03 0.41 -0.03 -0.22 -1.05 0.00 0.00 178.44 177.57 1irf h LYS 78 N 0.83 0.01 -0.70 0.49 3.64 -0.85 -1.89 116.57 118.09 1irf h LYS 78 Ca 0.41 -0.00 -0.04 0.00 -1.27 0.00 0.00 60.65 59.75 1irf h LYS 78 Cb 0.46 -0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 32.24 1irf h LYS 78 CO -0.17 0.00 0.30 0.00 -2.27 0.00 0.00 179.45 177.31 1irf h ALA 79 N 1.15 0.91 -0.88 5.00 0.00 -1.20 -2.55 119.26 121.70 1irf h ALA 79 Ca 0.07 -0.17 0.17 0.00 0.00 0.00 0.00 54.91 54.99 1irf h ALA 79 Cb 0.11 -0.28 -0.10 0.00 0.00 0.00 0.00 17.79 17.52 1irf h ALA 79 CO -0.16 0.51 0.45 -0.91 0.00 0.00 0.00 179.25 179.15 1irf h ASN 80 N 1.00 0.52 -0.42 0.00 2.35 -0.18 -0.14 115.58 118.70 1irf h ASN 80 Ca 0.24 0.11 0.02 0.00 -0.55 0.00 0.00 56.30 56.11 1irf h ASN 80 Cb 0.18 0.03 -0.03 0.00 0.05 0.00 0.00 38.32 38.55 1irf h ASN 80 CO -0.02 0.17 0.25 0.15 -1.65 0.00 0.00 177.43 176.33 1irf h PHE 81 N 0.59 0.48 -0.57 1.19 3.04 -0.94 -2.60 116.94 118.12 1irf h PHE 81 Ca 0.50 0.01 -0.05 0.00 3.98 0.00 0.00 57.97 62.42 1irf h PHE 81 Cb 0.80 -0.16 -0.03 0.00 2.56 0.00 0.00 35.95 39.12 1irf h PHE 81 CO -0.09 0.28 0.15 -0.09 -2.02 0.00 0.00 178.31 176.54 1irf h ARG 82 N 0.51 0.87 -0.84 1.11 1.12 -1.01 -2.71 114.38 113.44 1irf h ARG 82 Ca 0.16 -0.18 0.06 0.00 -1.11 0.00 0.00 59.98 58.92 1irf h ARG 82 Cb -0.01 -0.13 -0.06 0.00 -0.01 0.00 0.00 29.97 29.76 1irf h ARG 82 CO -0.07 0.77 0.52 0.00 -3.11 0.00 0.00 179.97 178.08 1irf h ALA 84 N 1.39 1.43 -0.24 0.00 0.00 -1.33 -0.65 119.26 119.86 1irf h ALA 84 Ca 0.36 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 55.20 1irf h ALA 84 Cb 0.16 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 1irf h ALA 84 CO -0.17 0.42 -0.09 0.52 0.00 0.00 0.00 179.25 179.94 1irf h MET 85 N 1.14 0.38 -0.20 0.00 2.07 -1.15 -0.05 114.93 117.13 1irf h MET 85 Ca 0.42 -0.09 0.00 0.00 -2.07 0.00 0.00 59.70 57.96 1irf h MET 85 Cb 0.17 -0.05 0.00 0.00 -1.87 0.00 0.00 31.60 29.85 1irf h MET 85 CO -0.16 0.48 0.00 0.09 1.07 0.00 0.00 176.91 178.38 1irf n ASN 86 N -4.26 1.09 0.00 1.22 4.13 -0.31 -4.85 115.26 112.28 1irf n ASN 86 Ca 0.00 -1.99 0.00 0.00 1.68 0.00 0.00 54.58 54.28 1irf n ASN 86 Cb 0.27 -0.13 0.00 0.00 -1.54 0.00 0.00 39.78 38.38 1irf n ASN 86 CO 0.00 0.00 0.00 -0.24 0.28 0.00 0.00 177.26 177.30 1irf n SER 87 N 0.09 1.24 -2.35 6.41 2.88 -0.03 -4.96 113.62 116.90 1irf n SER 87 Ca 0.07 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.61 1irf n SER 87 Cb 0.17 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.63 1irf n SER 87 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1irf n LEU 88 N 0.00 -2.84 -2.07 2.46 4.32 -1.26 -4.57 117.00 113.04 1irf n LEU 88 Ca 0.00 0.43 -0.02 0.00 -0.02 0.00 0.00 56.01 56.40 1irf n LEU 88 Cb 0.00 -1.12 -0.03 0.00 -1.62 0.00 0.00 43.42 40.65 1irf n LEU 88 CO 0.00 -1.37 0.59 -0.81 -1.22 0.00 0.00 177.39 174.58 1irf n PRO 89 N 1.44 0.49 -0.13 3.23 -0.04 -1.26 -2.11 135.00 136.62 1irf n PRO 89 Ca 0.00 -0.16 0.00 0.00 -0.04 0.00 0.00 63.50 63.30 1irf n PRO 89 Cb 0.23 -1.49 0.00 0.00 -0.04 0.00 0.00 33.50 32.20 1irf n PRO 89 CO 0.00 0.00 0.00 -0.40 -0.04 0.00 0.00 175.50 175.06 1irf n ASP 90 N 2.31 0.00 -4.56 3.54 5.68 -1.26 -4.99 116.55 117.27 1irf n ASP 90 Ca 0.07 -1.16 -0.34 0.00 -0.50 0.00 0.00 54.79 52.86 1irf n ASP 90 Cb 0.23 -0.03 -0.11 0.00 -1.14 0.00 0.00 41.12 40.07 1irf n ASP 90 CO 0.00 0.00 0.00 0.27 -1.33 0.00 0.00 177.20 176.14 1irf s ILE 91 N 0.00 3.84 -0.28 2.12 -4.36 -0.90 0.50 121.20 122.12 1irf s ILE 91 Ca 0.00 -0.41 0.03 0.00 -0.26 0.00 0.00 60.65 60.01 1irf s ILE 91 Cb 0.00 -2.62 0.07 0.00 1.25 0.00 0.00 42.46 41.16 1irf s ILE 91 CO 0.00 0.56 -0.04 -0.70 0.24 0.00 0.00 174.94 175.00 1irf s GLU 92 N -0.33 1.82 0.03 0.37 2.12 0.13 -4.84 118.70 117.99 1irf s GLU 92 Ca 0.05 -1.45 -0.25 0.00 0.36 0.00 0.00 54.97 53.68 1irf s GLU 92 Cb -0.12 -2.90 -0.05 0.00 0.26 0.00 0.00 34.13 31.31 1irf s GLU 92 CO 0.02 -0.71 0.78 -1.83 -0.54 0.00 0.00 175.26 172.98 1irf s GLU 93 N 1.11 4.50 -0.25 4.30 -1.05 -1.26 -0.37 118.70 125.68 1irf s GLU 93 Ca -0.01 1.09 -0.04 0.00 -0.15 0.00 0.00 54.97 55.86 1irf s GLU 93 Cb -0.19 -3.38 0.09 0.00 -0.44 0.00 0.00 34.13 30.20 1irf s GLU 93 CO -0.07 0.22 0.11 0.08 0.95 0.00 0.00 175.26 176.55 1irf s VAL 94 N 0.14 0.06 -0.61 1.83 1.01 0.17 -4.94 120.40 118.06 1irf s VAL 94 Ca 0.40 -0.63 0.15 0.00 0.00 0.00 0.00 61.98 61.90 1irf s VAL 94 Cb -0.20 -0.93 0.52 0.00 0.00 0.00 0.00 36.38 35.77 1irf s VAL 94 CO 0.23 -0.55 1.44 2.29 0.00 0.00 0.00 175.10 178.51 1irf n LYS 95 N 5.21 3.22 -0.82 2.72 2.85 -1.26 -1.25 118.16 128.83 1irf n LYS 95 Ca -0.06 -2.64 0.11 0.00 -1.05 0.00 0.00 58.31 54.66 1irf n LYS 95 Cb 0.44 -1.71 -0.03 0.00 -0.65 0.00 0.00 35.03 33.08 1irf n LYS 95 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 177.40 173.88 1irf n ASP 96 N 0.22 -4.88 0.04 -5.58 -0.08 -1.26 -4.81 116.55 100.20 1irf n ASP 96 Ca 0.20 0.47 0.00 0.00 -1.51 0.00 0.00 54.79 53.94 1irf n ASP 96 Cb 0.78 -2.56 0.00 0.00 2.34 0.00 0.00 41.12 41.67 1irf n ASP 96 CO 0.00 0.00 0.00 -1.14 0.12 0.00 0.00 177.20 176.18 1irf n ARG 97 N -3.21 0.00 -1.94 -0.67 3.00 -1.26 -4.98 116.66 107.61 1irf n ARG 97 Ca -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 57.85 57.85 1irf n ARG 97 Cb 0.38 -0.05 0.03 0.00 0.00 0.00 0.00 32.46 32.81 1irf n ARG 97 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.63 178.06 1irf n SER 98 N -2.83 0.84 0.00 6.15 7.64 -1.26 -4.99 113.62 119.17 1irf n SER 98 Ca 0.00 -2.02 0.00 0.00 1.01 0.00 0.00 58.87 57.86 1irf n SER 98 Cb 0.04 -0.24 0.00 0.00 -1.01 0.00 0.00 64.21 63.00 1irf n SER 98 CO 0.00 0.00 0.00 -0.38 -3.01 0.00 0.00 175.04 171.65 1irf n ILE 99 N -0.01 0.00 -1.50 0.44 -0.00 -1.26 -4.91 119.36 112.12 1irf n ILE 99 Ca 0.02 0.00 -0.42 0.00 -0.00 0.00 0.00 62.75 62.35 1irf n ILE 99 Cb 0.98 -0.24 -0.02 0.00 -0.00 0.00 0.00 39.64 40.36 1irf n ILE 99 CO 0.00 0.00 0.00 0.29 -0.00 0.00 0.00 176.55 176.84 1irf n LYS 100 N -1.44 2.40 -2.89 0.38 5.02 -1.26 -4.58 118.16 115.78 1irf n LYS 100 Ca 0.00 -2.31 -0.18 0.00 -2.02 0.00 0.00 58.31 53.80 1irf n LYS 100 Cb 0.00 -3.13 -0.01 0.00 -0.02 0.00 0.00 35.03 31.87 1irf n LYS 100 CO 0.00 0.00 0.00 0.36 -0.52 0.00 0.00 177.40 177.24 1irf n LYS 101 N 6.29 1.80 -2.69 1.97 -0.00 -1.26 -4.42 118.16 119.84 1irf n LYS 101 Ca 0.52 -3.79 -0.07 0.00 -0.00 0.00 0.00 58.31 54.97 1irf n LYS 101 Cb 0.38 -1.76 0.09 0.00 -0.00 0.00 0.00 35.03 33.75 1irf n LYS 101 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1irf n GLY 102 N -0.02 0.83 0.76 2.58 0.00 -1.26 -5.00 105.19 103.07 1irf n GLY 102 Ca 0.24 -0.07 0.00 0.00 0.00 0.00 0.00 46.02 46.19 1irf n GLY 102 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1irf n ASN 103 N -0.47 -1.19 0.04 1.61 2.85 -1.26 -5.04 115.26 111.80 1irf n ASN 103 Ca -0.06 0.50 0.00 0.00 -0.11 0.00 0.00 54.58 54.91 1irf n ASN 103 Cb 0.80 1.39 0.00 0.00 1.24 0.00 0.00 39.78 43.20 1irf n ASN 103 CO 0.00 0.00 0.00 0.59 -2.11 0.00 0.00 177.26 175.74 1irf n ASN 104 N -2.94 -0.31 -2.87 1.20 3.02 -1.26 -5.09 115.26 107.01 1irf n ASN 104 Ca 0.00 0.14 -0.08 0.00 -0.03 0.00 0.00 54.58 54.61 1irf n ASN 104 Cb 0.00 0.44 0.04 0.00 -0.61 0.00 0.00 39.78 39.65 1irf n ASN 104 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1irf n ALA 105 N -2.72 -2.20 -1.81 5.41 0.00 -1.26 -5.03 120.51 112.90 1irf n ALA 105 Ca 0.00 0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.51 1irf n ALA 105 Cb 0.00 -3.48 0.00 0.00 0.00 0.00 0.00 19.45 15.97 1irf n ALA 105 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 177.50 179.47 1irf n PHE 106 N -2.43 -1.52 -4.02 0.00 1.16 -1.26 -4.94 117.46 104.44 1irf n PHE 106 Ca -0.04 0.00 -0.32 0.00 -1.87 0.00 0.00 57.45 55.22 1irf n PHE 106 Cb 0.56 0.00 -0.15 0.00 -1.61 0.00 0.00 39.48 38.28 1irf n PHE 106 CO 0.00 0.00 0.00 1.03 -1.87 0.00 0.00 176.76 175.92 1irf s ARG 107 N -0.15 2.09 -0.21 3.97 0.52 0.01 -4.31 118.95 120.87 1irf s ARG 107 Ca 0.00 -1.47 -0.26 0.00 -0.52 0.00 0.00 55.73 53.48 1irf s ARG 107 Cb 0.00 -3.04 -0.00 0.00 0.52 0.00 0.00 34.95 32.43 1irf s ARG 107 CO 0.00 -0.68 0.90 0.08 0.02 0.00 0.00 175.30 175.62 1irf s VAL 108 N 1.08 4.80 -0.20 3.52 1.01 -0.38 -1.54 120.40 128.68 1irf s VAL 108 Ca -0.03 1.73 -0.03 0.00 0.00 0.00 0.00 61.98 63.66 1irf s VAL 108 Cb -0.20 -4.18 -0.00 0.00 0.00 0.00 0.00 36.38 31.99 1irf s VAL 108 CO -0.05 -0.07 -0.08 -0.31 0.00 0.00 0.00 175.10 174.58 1irf s TYR 109 N 2.73 2.91 -0.31 5.22 1.51 0.27 0.45 117.35 130.12 1irf s TYR 109 Ca 0.39 -1.05 -0.20 0.00 -1.01 0.00 0.00 57.07 55.20 1irf s TYR 109 Cb -0.16 -2.05 -0.01 0.00 -0.11 0.00 0.00 41.96 39.64 1irf s TYR 109 CO 0.09 -0.57 0.63 1.03 -1.11 0.00 0.00 175.55 175.62 1irf s ARG 110 N 1.34 3.86 -0.17 -0.62 0.52 0.50 0.19 118.95 124.56 1irf s ARG 110 Ca 0.04 0.25 -0.07 0.00 -0.52 0.00 0.00 55.73 55.44 1irf s ARG 110 Cb -0.14 -3.74 -0.04 0.00 0.52 0.00 0.00 34.95 31.55 1irf s ARG 110 CO -0.04 -0.60 0.04 1.41 0.02 0.00 0.00 175.30 176.13 1irf s MET 111 N 2.63 3.90 0.62 3.54 1.75 0.21 0.17 119.30 132.12 1irf s MET 111 Ca 0.25 -0.38 -0.08 0.00 -1.25 0.00 0.00 55.69 54.24 1irf s MET 111 Cb -0.15 -3.15 0.14 0.00 2.84 0.00 0.00 34.83 34.51 1irf s MET 111 CO 0.12 0.28 0.85 1.28 -0.65 0.00 0.00 175.02 176.90 1irf n LEU 112 N 3.49 0.00 0.00 4.11 4.77 0.18 -4.29 117.00 125.26 1irf n LEU 112 Ca -0.17 -1.17 0.10 0.00 -0.03 0.00 0.00 56.01 54.74 1irf n LEU 112 Cb 0.52 -0.62 0.57 0.00 -2.33 0.00 0.00 43.42 41.57 1irf n LEU 112 CO 0.35 -1.05 0.77 -0.81 -1.33 0.00 0.00 177.39 175.32