#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1b2i s SER -3 N 0.00 -0.61 -1.34 8.00 0.15 -1.26 -4.96 113.70 113.68 1b2i s SER -3 Ca 0.00 1.01 -0.08 0.00 0.70 0.00 0.00 55.95 57.59 1b2i s SER -3 Cb 0.00 1.19 0.05 0.00 -1.71 0.00 0.00 66.02 65.55 1b2i s SER -3 CO 0.00 -0.16 0.50 -0.62 1.20 0.00 0.00 173.24 174.15 1b2i n GLU -2 N 3.48 -3.73 -0.50 5.44 1.02 -1.26 -4.81 120.64 120.29 1b2i n GLU -2 Ca -0.17 0.59 0.07 0.00 -0.02 0.00 0.00 57.16 57.62 1b2i n GLU -2 Cb 0.57 -5.33 0.18 0.00 -0.02 0.00 0.00 31.44 26.84 1b2i n GLU -2 CO 0.00 0.00 0.00 -0.85 1.18 0.00 0.00 177.13 177.46 1b2i n GLU -1 N -3.76 1.43 -3.63 3.49 0.28 -1.26 -4.11 120.64 113.08 1b2i n GLU -1 Ca -0.05 -3.05 -0.11 0.00 -0.16 0.00 0.00 57.16 53.79 1b2i n GLU -1 Cb 0.56 -1.52 -0.07 0.00 1.43 0.00 0.00 31.44 31.85 1b2i n GLU -1 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1b2i s MET 2 N 0.71 1.67 0.32 0.00 -1.94 -0.50 -4.71 119.30 114.85 1b2i s MET 2 Ca -0.02 -1.94 0.16 0.00 -1.71 0.00 0.00 55.69 52.17 1b2i s MET 2 Cb -0.05 -0.77 0.46 0.00 2.01 0.00 0.00 34.83 36.49 1b2i s MET 2 CO -0.05 -0.25 1.63 0.45 -0.01 0.00 0.00 175.02 176.79 1b2i h HIS 3 N 2.09 0.00 0.00 -0.03 3.86 -1.95 -1.26 115.15 117.85 1b2i h HIS 3 Ca -0.40 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 58.81 1b2i h HIS 3 Cb 1.25 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.72 1b2i h HIS 3 CO 0.72 0.48 0.00 0.41 0.86 0.00 0.00 177.93 180.40 1b2i n GLY 4 N 0.46 2.61 0.12 2.45 0.00 -1.26 -4.93 105.19 104.65 1b2i n GLY 4 Ca -0.00 -0.30 -0.24 0.00 0.00 0.00 0.00 46.02 45.49 1b2i n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1b2i n SER 5 N 0.00 1.92 -1.96 1.61 3.41 -1.25 -4.04 113.62 113.31 1b2i n SER 5 Ca 0.00 0.38 -0.05 0.00 -0.26 0.00 0.00 58.87 58.94 1b2i n SER 5 Cb 0.00 -0.85 0.02 0.00 -0.26 0.00 0.00 64.21 63.12 1b2i n SER 5 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1b2i n GLY 6 N 1.35 0.26 0.17 5.00 0.00 -1.26 -3.26 105.19 107.44 1b2i n GLY 6 Ca -0.41 -0.09 -0.05 0.00 0.00 0.00 0.00 46.02 45.48 1b2i n GLY 6 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1b2i h GLU 7 N -0.40 0.12 -0.58 1.61 4.39 -1.97 -1.91 114.58 115.85 1b2i h GLU 7 Ca -0.19 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.51 1b2i h GLU 7 Cb 1.10 -0.03 0.00 0.00 -0.10 0.00 0.00 28.75 29.72 1b2i h GLU 7 CO 0.14 0.08 0.00 -1.71 -1.16 0.00 0.00 179.01 176.36 1b2i n ASN 8 N -5.18 3.86 -4.56 1.42 5.15 -1.26 -4.56 115.26 110.13 1b2i n ASN 8 Ca 0.03 -2.17 -0.38 0.00 -0.60 0.00 0.00 54.58 51.46 1b2i n ASN 8 Cb 0.20 -0.44 -0.03 0.00 -0.53 0.00 0.00 39.78 38.98 1b2i n ASN 8 CO 0.00 0.00 0.00 -0.47 1.40 0.00 0.00 177.26 178.19 1b2i s TYR 9 N -1.31 2.28 -0.65 1.20 5.04 -0.72 -4.76 117.35 118.43 1b2i s TYR 9 Ca 0.42 -0.28 0.03 0.00 -2.44 0.00 0.00 57.07 54.79 1b2i s TYR 9 Cb 0.24 -4.53 0.37 0.00 0.35 0.00 0.00 41.96 38.39 1b2i s TYR 9 CO 0.25 -1.97 1.34 -0.40 -1.34 0.00 0.00 175.55 173.43 1b2i n ASP 10 N 10.17 5.58 0.00 4.32 5.75 -1.26 -4.60 116.55 136.51 1b2i n ASP 10 Ca 0.26 -3.73 0.00 0.00 -0.01 0.00 0.00 54.79 51.32 1b2i n ASP 10 Cb 0.50 -0.72 0.00 0.00 -1.03 0.00 0.00 41.12 39.87 1b2i n ASP 10 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1b2i n GLY 11 N -0.35 1.35 0.00 6.12 0.00 -1.26 -5.01 105.19 106.05 1b2i n GLY 11 Ca 0.40 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.42 1b2i n GLY 11 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1b2i n LYS 12 N 0.00 0.00 -2.40 1.61 4.01 -1.26 -5.02 118.16 115.10 1b2i n LYS 12 Ca 0.00 0.00 -0.42 0.00 -0.51 0.00 0.00 58.31 57.38 1b2i n LYS 12 Cb 0.00 -0.15 -0.03 0.00 -0.51 0.00 0.00 35.03 34.34 1b2i n LYS 12 CO 0.00 0.00 0.00 0.42 -1.11 0.00 0.00 177.40 176.71 1b2i s ILE 13 N -1.00 3.87 -0.14 -0.18 1.09 -1.26 -4.82 121.20 118.76 1b2i s ILE 13 Ca 0.00 1.41 0.24 0.00 -1.10 0.00 0.00 60.65 61.20 1b2i s ILE 13 Cb 0.00 -3.90 0.47 0.00 -1.06 0.00 0.00 42.46 37.97 1b2i s ILE 13 CO 0.00 0.15 1.14 -0.24 -0.10 0.00 0.00 174.94 175.89 1b2i n SER 14 N 3.46 1.39 -4.26 3.58 2.88 -1.26 -1.27 113.62 118.15 1b2i n SER 14 Ca 0.07 -2.09 -0.34 0.00 -1.33 0.00 0.00 58.87 55.19 1b2i n SER 14 Cb 0.46 -0.40 -0.15 0.00 -0.75 0.00 0.00 64.21 63.37 1b2i n SER 14 CO 0.00 0.00 0.00 -0.54 -1.23 0.00 0.00 175.04 173.27 1b2i s LYS 15 N -2.08 3.25 -0.01 -1.46 3.01 -1.26 -0.78 119.74 120.41 1b2i s LYS 15 Ca 0.31 -0.71 -0.30 0.00 -1.01 0.00 0.00 55.97 54.25 1b2i s LYS 15 Cb 0.35 -2.75 -0.04 0.00 -1.01 0.00 0.00 37.83 34.39 1b2i s LYS 15 CO -0.10 -0.08 1.09 0.95 0.51 0.00 0.00 175.35 177.72 1b2i s THR 16 N 1.09 4.48 0.38 2.17 -4.23 -0.19 -2.05 115.64 117.29 1b2i s THR 16 Ca 0.00 1.78 0.22 0.00 -1.18 0.00 0.00 61.69 62.52 1b2i s THR 16 Cb -0.14 -4.14 0.37 0.00 1.34 0.00 0.00 72.50 69.93 1b2i s THR 16 CO -0.03 0.09 1.59 0.00 -0.54 0.00 0.00 174.62 175.73 1b2i h MET 17 N 6.97 0.03 0.00 3.99 -0.00 -0.52 -3.19 114.93 122.21 1b2i h MET 17 Ca -0.38 -0.00 -0.08 0.00 -0.00 0.00 0.00 59.70 59.24 1b2i h MET 17 Cb 1.20 -0.01 -0.01 0.00 -0.00 0.00 0.00 31.60 32.78 1b2i h MET 17 CO 0.81 0.02 -1.01 -1.13 -0.00 0.00 0.00 176.91 175.60 1b2i n SER 18 N -5.15 0.77 0.00 -0.10 3.41 -1.26 -4.92 113.62 106.37 1b2i n SER 18 Ca 0.38 0.12 0.00 0.00 -0.26 0.00 0.00 58.87 59.11 1b2i n SER 18 Cb 1.31 -0.29 0.00 0.00 -0.26 0.00 0.00 64.21 64.98 1b2i n SER 18 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1b2i n GLY 19 N 2.70 -1.74 0.00 5.00 0.00 -1.20 -5.10 105.19 104.85 1b2i n GLY 19 Ca -0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.92 1b2i n GLY 19 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1b2i n LEU 20 N 0.00 0.00 -4.76 0.99 4.77 -1.26 -4.95 117.00 111.79 1b2i n LEU 20 Ca 0.00 0.00 -0.40 0.00 -0.03 0.00 0.00 56.01 55.58 1b2i n LEU 20 Cb 0.00 0.00 -0.05 0.00 -2.33 0.00 0.00 43.42 41.04 1b2i n LEU 20 CO 0.00 0.00 0.76 -0.70 -1.33 0.00 0.00 177.39 176.12 1b2i s GLU 21 N -1.45 4.61 0.55 3.23 2.56 -1.26 -1.03 118.70 125.91 1b2i s GLU 21 Ca 0.00 1.72 -0.17 0.00 0.00 0.00 0.00 54.97 56.52 1b2i s GLU 21 Cb 0.00 -3.12 -0.06 0.00 2.00 0.00 0.00 34.13 32.96 1b2i s GLU 21 CO 0.00 0.21 1.03 0.00 -0.56 0.00 0.00 175.26 175.94 1b2i s GLN 23 N -3.89 3.78 0.64 0.00 -0.44 0.37 -4.83 119.66 115.29 1b2i s GLN 23 Ca 0.63 0.19 -0.18 0.00 -2.50 0.00 0.00 55.36 53.49 1b2i s GLN 23 Cb -0.14 -3.23 -0.01 0.00 -1.64 0.00 0.00 33.01 27.98 1b2i s GLN 23 CO 0.31 0.67 1.27 0.00 0.50 0.00 0.00 175.29 178.05 1b2i s ALA 24 N -0.89 2.40 -1.44 1.58 0.00 -1.26 -4.35 121.76 117.80 1b2i s ALA 24 Ca 0.20 1.16 0.17 0.00 0.00 0.00 0.00 51.96 53.48 1b2i s ALA 24 Cb -0.15 -3.53 0.84 0.00 0.00 0.00 0.00 23.12 20.28 1b2i s ALA 24 CO 0.09 -1.51 1.48 0.91 0.00 0.00 0.00 175.76 176.72 1b2i n TRP 25 N -1.87 0.00 0.00 0.00 7.02 0.46 -4.65 117.44 118.40 1b2i n TRP 25 Ca 0.15 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.63 1b2i n TRP 25 Cb 0.49 -0.28 0.00 0.00 -2.42 0.00 0.00 31.31 29.10 1b2i n TRP 25 CO 0.00 0.00 0.00 -0.25 -2.02 0.00 0.00 177.69 175.42 1b2i n ASP 26 N -1.28 0.00 -3.67 -0.99 8.00 -1.26 -4.00 116.55 113.35 1b2i n ASP 26 Ca 0.08 0.00 -0.16 0.00 0.71 0.00 0.00 54.79 55.42 1b2i n ASP 26 Cb 0.13 0.00 -0.15 0.00 -0.02 0.00 0.00 41.12 41.08 1b2i n ASP 26 CO 0.00 0.00 0.00 -0.55 -0.39 0.00 0.00 177.20 176.26 1b2i s SER 27 N -1.25 0.58 0.18 -2.24 0.15 -1.26 -4.79 113.70 105.07 1b2i s SER 27 Ca 0.00 0.40 0.00 0.00 0.70 0.00 0.00 55.95 57.05 1b2i s SER 27 Cb 0.00 0.38 0.00 0.00 -1.71 0.00 0.00 66.02 64.69 1b2i s SER 27 CO 0.00 -0.24 0.00 0.00 1.20 0.00 0.00 173.24 174.20 1b2i n GLN 28 N 5.25 0.00 -3.63 5.44 0.00 -1.26 -5.08 117.38 118.10 1b2i n GLN 28 Ca -0.07 0.00 -0.00 0.00 0.00 0.00 0.00 57.00 56.93 1b2i n GLN 28 Cb 0.50 0.00 -0.01 0.00 0.00 0.00 0.00 30.24 30.73 1b2i n GLN 28 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.06 175.94 1b2i s SER 29 N -3.30 -0.09 0.46 2.61 0.01 -1.26 -4.75 113.70 107.38 1b2i s SER 29 Ca 0.00 -0.14 0.31 0.00 1.31 0.00 0.00 55.95 57.43 1b2i s SER 29 Cb 0.00 0.20 1.57 0.00 0.21 0.00 0.00 66.02 68.00 1b2i s SER 29 CO 0.00 -0.37 1.95 -0.65 0.41 0.00 0.00 173.24 174.58 1b2i h PRO 30 N 2.00 0.00 -2.17 12.44 0.11 -1.81 -3.47 132.00 139.10 1b2i h PRO 30 Ca -0.26 0.00 0.21 0.00 0.11 0.00 0.00 66.00 66.05 1b2i h PRO 30 Cb 1.20 0.00 -0.08 0.00 0.11 0.00 0.00 31.00 32.23 1b2i h PRO 30 CO 0.27 0.00 0.56 -1.01 -0.21 0.00 0.00 178.00 177.61 1b2i s HIS 31 N -3.72 -0.10 -1.23 0.65 3.76 -1.26 -5.01 115.29 108.38 1b2i s HIS 31 Ca -0.01 -0.17 -0.20 0.00 -0.15 0.00 0.00 55.06 54.52 1b2i s HIS 31 Cb 0.09 0.63 -0.02 0.00 1.11 0.00 0.00 32.58 34.39 1b2i s HIS 31 CO 0.35 -0.72 1.85 0.00 -0.85 0.00 0.00 174.74 175.37 1b2i n ALA 32 N -0.49 2.75 -0.94 -1.40 0.00 -1.26 -4.66 120.51 114.51 1b2i n ALA 32 Ca -0.06 -3.43 -0.29 0.00 0.00 0.00 0.00 53.44 49.66 1b2i n ALA 32 Cb 0.61 -3.54 0.21 0.00 0.00 0.00 0.00 19.45 16.73 1b2i n ALA 32 CO 0.00 0.00 0.00 -3.38 0.00 0.00 0.00 177.50 174.12 1b2i s HIS 33 N 7.55 1.66 1.06 0.00 -3.43 -1.26 -5.05 115.29 115.82 1b2i s HIS 33 Ca 0.61 0.97 -0.18 0.00 -0.80 0.00 0.00 55.06 55.66 1b2i s HIS 33 Cb 0.02 -3.22 0.24 0.00 -1.43 0.00 0.00 32.58 28.20 1b2i s HIS 33 CO 0.10 -3.40 1.28 0.20 -2.00 0.00 0.00 174.74 170.92 1b2i s GLY 34 N -3.18 1.75 -0.88 -1.38 0.00 -1.26 -4.54 107.32 97.82 1b2i s GLY 34 Ca 0.67 -1.22 -0.02 0.00 0.00 0.00 0.00 44.72 44.15 1b2i s GLY 34 CO 0.60 -0.37 0.75 -1.72 0.00 0.00 0.00 173.10 172.35 1b2i n TYR 36 N -4.14 -1.77 -3.61 1.90 4.01 -1.26 -5.01 117.16 107.27 1b2i n TYR 36 Ca 0.16 0.70 -0.36 0.00 -0.16 0.00 0.00 57.90 58.24 1b2i n TYR 36 Cb 0.59 -4.14 -0.08 0.00 -0.31 0.00 0.00 39.34 35.40 1b2i n TYR 36 CO 0.00 0.00 0.00 0.42 -0.46 0.00 0.00 176.86 176.82 1b2i s ILE 37 N -3.29 5.33 0.60 -0.72 1.01 -1.26 -4.80 121.20 118.08 1b2i s ILE 37 Ca 0.14 0.33 0.28 0.00 0.00 0.00 0.00 60.65 61.39 1b2i s ILE 37 Cb -0.02 -3.55 0.38 0.00 0.01 0.00 0.00 42.46 39.28 1b2i s ILE 37 CO 0.57 0.35 1.67 -0.65 0.00 0.00 0.00 174.94 176.88 1b2i h PRO 38 N 7.20 0.00 0.00 2.79 0.11 -1.91 -0.71 132.00 139.48 1b2i h PRO 38 Ca -0.39 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.72 1b2i h PRO 38 Cb 1.16 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.27 1b2i h PRO 38 CO 0.70 0.00 0.03 0.77 -0.21 0.00 0.00 178.00 179.30 1b2i h SER 39 N 0.00 0.00 -0.43 -2.05 0.02 -1.93 -0.25 113.55 108.91 1b2i h SER 39 Ca 0.31 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.26 1b2i h SER 39 Cb 1.83 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.37 1b2i h SER 39 CO -0.00 0.00 0.00 0.29 -1.14 0.00 0.00 176.83 175.98 1b2i n LYS 40 N -2.94 2.48 -4.07 3.45 5.02 -0.27 -4.90 118.16 116.93 1b2i n LYS 40 Ca -0.03 -2.18 -0.32 0.00 -2.02 0.00 0.00 58.31 53.77 1b2i n LYS 40 Cb 0.10 -1.40 -0.15 0.00 -0.02 0.00 0.00 35.03 33.55 1b2i n LYS 40 CO 0.00 0.00 0.00 -0.06 -0.52 0.00 0.00 177.40 176.82 1b2i s PHE 41 N -1.11 3.06 -0.90 2.13 0.40 -0.11 -4.91 117.98 116.54 1b2i s PHE 41 Ca 0.33 -2.11 0.19 0.00 -0.60 0.00 0.00 56.93 54.74 1b2i s PHE 41 Cb 0.18 -1.88 0.81 0.00 0.51 0.00 0.00 43.02 42.64 1b2i s PHE 41 CO 0.24 -0.85 1.61 -0.35 0.70 0.00 0.00 175.22 176.58 1b2i n PRO 42 N 4.50 0.04 -2.19 0.24 -0.04 -1.26 -4.75 135.00 131.55 1b2i n PRO 42 Ca -0.15 0.22 -0.31 0.00 -0.04 0.00 0.00 63.50 63.22 1b2i n PRO 42 Cb 0.44 -1.58 -0.01 0.00 -0.04 0.00 0.00 33.50 32.31 1b2i n PRO 42 CO 0.00 0.00 0.00 1.21 -0.04 0.00 0.00 175.50 176.67 1b2i s ASN 43 N -3.28 6.40 -0.38 3.54 3.84 -1.26 -4.98 114.94 118.83 1b2i s ASN 43 Ca 0.08 1.42 0.07 0.00 0.21 0.00 0.00 52.86 54.65 1b2i s ASN 43 Cb 0.12 -2.46 0.66 0.00 -0.55 0.00 0.00 41.25 39.02 1b2i s ASN 43 CO 0.36 -0.71 1.80 2.29 -2.79 0.00 0.00 177.10 178.04 1b2i n LYS 44 N -2.17 2.66 0.44 0.43 0.00 -1.26 -4.68 118.16 113.58 1b2i n LYS 44 Ca 0.06 -3.06 -0.20 0.00 -0.00 0.00 0.00 58.31 55.11 1b2i n LYS 44 Cb 0.54 -2.12 -0.10 0.00 -0.00 0.00 0.00 35.03 33.35 1b2i n LYS 44 CO 0.00 0.00 0.00 -2.95 0.00 0.00 0.00 177.40 174.45 1b2i h ASN 45 N 1.54 -1.18 -3.89 -5.58 -1.07 -1.93 -3.43 115.58 100.04 1b2i h ASN 45 Ca 0.44 0.06 -0.47 0.00 0.07 0.00 0.00 56.30 56.40 1b2i h ASN 45 Cb 2.47 0.34 0.16 0.00 -2.07 0.00 0.00 38.32 39.22 1b2i h ASN 45 CO 0.85 -0.75 0.19 -0.76 0.07 0.00 0.00 177.43 177.03 1b2i s LEU 46 N -10.04 1.84 0.00 6.14 2.01 -1.26 -4.71 118.68 112.65 1b2i s LEU 46 Ca -0.19 1.44 0.00 0.00 0.01 0.00 0.00 54.13 55.39 1b2i s LEU 46 Cb 0.03 -3.69 0.00 0.00 0.01 0.00 0.00 46.19 42.54 1b2i s LEU 46 CO 0.60 -3.10 0.00 1.17 1.01 0.00 0.00 176.35 176.04 1b2i n LYS 47 N -4.18 0.00 0.00 1.70 4.81 -1.26 -5.05 118.16 114.18 1b2i n LYS 47 Ca 0.06 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.50 1b2i n LYS 47 Cb 0.55 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.60 1b2i n LYS 47 CO 0.00 0.00 0.00 1.63 1.17 0.00 0.00 177.40 180.20 1b2i n LYS 48 N 0.00 0.00 0.00 1.64 4.76 -1.26 -4.25 118.16 119.05 1b2i n LYS 48 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 1b2i n LYS 48 Cb 0.00 -0.48 0.00 0.00 -1.84 0.00 0.00 35.03 32.71 1b2i n LYS 48 CO 0.00 0.00 0.00 0.27 -1.37 0.00 0.00 177.40 176.30 1b2i n ASN 49 N -0.14 0.31 -4.59 4.39 6.94 -1.26 -0.40 115.26 120.50 1b2i n ASN 49 Ca 0.00 -0.89 -0.47 0.00 -0.02 0.00 0.00 54.58 53.20 1b2i n ASN 49 Cb 0.00 0.05 -0.03 0.00 -2.36 0.00 0.00 39.78 37.44 1b2i n ASN 49 CO 0.00 0.00 0.00 -1.22 -1.03 0.00 0.00 177.26 175.01 1b2i n TYR 50 N -0.05 1.35 -1.91 -2.53 4.01 -1.26 -4.71 117.16 112.06 1b2i n TYR 50 Ca 0.00 0.66 -0.42 0.00 -0.16 0.00 0.00 57.90 57.99 1b2i n TYR 50 Cb 0.14 -2.29 -0.03 0.00 -0.31 0.00 0.00 39.34 36.86 1b2i n TYR 50 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1b2i n ARG 52 N 3.41 1.36 -3.15 0.00 5.12 0.49 -4.72 116.66 119.17 1b2i n ARG 52 Ca 0.12 -0.53 -0.19 0.00 -1.93 0.00 0.00 57.85 55.31 1b2i n ARG 52 Cb 0.38 0.21 -0.03 0.00 -1.16 0.00 0.00 32.46 31.86 1b2i n ARG 52 CO 0.00 0.00 0.00 0.09 -1.93 0.00 0.00 177.63 175.79 1b2i n ASN 53 N -1.51 1.37 0.27 0.55 4.13 -1.26 -0.28 115.26 118.54 1b2i n ASN 53 Ca -0.02 -3.11 0.12 0.00 1.68 0.00 0.00 54.58 53.25 1b2i n ASN 53 Cb 0.09 -0.61 0.75 0.00 -1.54 0.00 0.00 39.78 38.47 1b2i n ASN 53 CO 0.00 0.00 0.00 -0.65 0.28 0.00 0.00 177.26 176.89 1b2i h PRO 54 N 3.00 0.00 -0.03 3.52 0.11 -1.92 0.37 132.00 137.05 1b2i h PRO 54 Ca 0.10 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.21 1b2i h PRO 54 Cb 0.90 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.01 1b2i h PRO 54 CO 0.55 0.08 0.00 -0.40 -0.21 0.00 0.00 178.00 178.01 1b2i n ASP 55 N -3.93 2.48 -2.66 -2.05 5.68 -1.26 -5.03 116.55 109.78 1b2i n ASP 55 Ca -0.02 -2.95 -0.23 0.00 -0.50 0.00 0.00 54.79 51.09 1b2i n ASP 55 Cb 0.17 -0.39 0.02 0.00 -1.14 0.00 0.00 41.12 39.78 1b2i n ASP 55 CO 0.00 0.00 0.00 -2.11 -1.33 0.00 0.00 177.20 173.76 1b2i n ARG 56 N -1.21 -1.15 -1.67 0.11 0.00 0.12 -4.99 116.66 107.87 1b2i n ARG 56 Ca 0.15 0.90 -0.27 0.00 -0.00 0.00 0.00 57.85 58.63 1b2i n ARG 56 Cb 0.62 -1.25 0.19 0.00 -0.00 0.00 0.00 32.46 32.02 1b2i n ARG 56 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.63 175.72 1b2i n GLU 57 N 0.04 -1.28 0.00 2.89 4.07 -1.26 -5.03 120.64 120.06 1b2i n GLU 57 Ca -0.05 -1.84 0.00 0.00 -0.06 0.00 0.00 57.16 55.21 1b2i n GLU 57 Cb 0.45 -1.25 0.00 0.00 -0.06 0.00 0.00 31.44 30.58 1b2i n GLU 57 CO 0.00 0.00 0.00 -0.11 -0.06 0.00 0.00 177.13 176.96 1b2i n LEU 58 N 0.00 0.02 -4.87 4.31 7.94 -1.26 -4.75 117.00 118.38 1b2i n LEU 58 Ca 0.15 0.87 -0.33 0.00 -1.11 0.00 0.00 56.01 55.59 1b2i n LEU 58 Cb 0.52 -0.38 -0.05 0.00 0.53 0.00 0.00 43.42 44.04 1b2i n LEU 58 CO 0.38 -0.38 -0.19 -0.60 -1.11 0.00 0.00 177.39 175.49 1b2i s ARG 59 N -2.48 3.30 0.34 1.96 3.52 -1.26 -3.79 118.95 120.54 1b2i s ARG 59 Ca 0.00 -0.41 -0.29 0.00 -0.13 0.00 0.00 55.73 54.90 1b2i s ARG 59 Cb 0.00 -3.00 -0.11 0.00 -1.56 0.00 0.00 34.95 30.28 1b2i s ARG 59 CO 0.00 0.65 1.50 -1.25 -0.81 0.00 0.00 175.30 175.39 1b2i s PRO 61 N -2.02 4.15 0.38 5.12 0.04 -1.20 -4.69 135.00 136.78 1b2i s PRO 61 Ca 0.28 2.52 0.04 0.00 0.04 0.00 0.00 61.00 63.88 1b2i s PRO 61 Cb -0.12 -3.00 -0.06 0.00 0.04 0.00 0.00 34.50 31.35 1b2i s PRO 61 CO 0.19 -0.52 0.05 1.67 0.04 0.00 0.00 177.00 178.43 1b2i s TRP 62 N -0.71 2.06 0.23 0.56 1.48 0.62 -0.20 118.94 122.98 1b2i s TRP 62 Ca 0.56 -0.94 -0.19 0.00 -1.06 0.00 0.00 56.10 54.47 1b2i s TRP 62 Cb -0.46 -1.42 0.03 0.00 -1.16 0.00 0.00 33.47 30.46 1b2i s TRP 62 CO 0.56 0.09 0.60 0.00 -4.06 0.00 0.00 176.95 174.15 1b2i s PHE 64 N -3.88 3.26 0.47 0.00 0.08 -1.26 -1.57 117.98 115.08 1b2i s PHE 64 Ca 0.10 1.47 0.07 0.00 0.12 0.00 0.00 56.93 58.69 1b2i s PHE 64 Cb -0.03 -2.88 0.00 0.00 -0.57 0.00 0.00 43.02 39.55 1b2i s PHE 64 CO 0.00 -0.73 0.39 0.95 -0.10 0.00 0.00 175.22 175.74 1b2i s THR 65 N -2.61 2.20 -0.73 0.64 -4.23 0.39 -0.48 115.64 110.83 1b2i s THR 65 Ca 0.60 -1.42 0.26 0.00 -1.18 0.00 0.00 61.69 59.95 1b2i s THR 65 Cb -0.13 -2.62 0.28 0.00 1.34 0.00 0.00 72.50 71.37 1b2i s THR 65 CO 0.36 0.00 1.78 0.35 -0.54 0.00 0.00 174.62 176.57 1b2i n THR 66 N -1.63 0.58 -2.98 3.99 -2.24 -1.24 -4.49 114.28 106.27 1b2i n THR 66 Ca 0.02 -0.20 -0.40 0.00 -2.27 0.00 0.00 64.05 61.20 1b2i n THR 66 Cb 0.63 -0.65 -0.04 0.00 -2.10 0.00 0.00 70.33 68.17 1b2i n THR 66 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1b2i s ASP 67 N -4.35 7.03 0.00 3.42 2.15 -1.26 -4.58 116.67 119.07 1b2i s ASP 67 Ca 0.10 1.25 0.00 0.00 0.43 0.00 0.00 52.55 54.33 1b2i s ASP 67 Cb 0.13 -2.44 0.00 0.00 -0.30 0.00 0.00 42.92 40.31 1b2i s ASP 67 CO 0.56 -0.18 0.66 -2.65 -0.17 0.00 0.00 175.17 173.39 1b2i n PRO 68 N 4.03 0.00 -0.02 4.34 -0.02 -1.26 -2.77 135.00 139.29 1b2i n PRO 68 Ca 0.01 0.18 -0.03 0.00 -2.02 0.00 0.00 63.50 61.64 1b2i n PRO 68 Cb 0.51 -1.52 -0.02 0.00 -0.02 0.00 0.00 33.50 32.45 1b2i n PRO 68 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 1b2i n ASN 69 N -1.16 3.65 -4.44 2.55 5.03 -1.26 -4.75 115.26 114.88 1b2i n ASN 69 Ca 0.00 -0.02 -0.44 0.00 0.87 0.00 0.00 54.58 54.99 1b2i n ASN 69 Cb 0.02 -0.04 0.00 0.00 -1.02 0.00 0.00 39.78 38.74 1b2i n ASN 69 CO 0.00 0.00 0.00 1.17 -1.83 0.00 0.00 177.26 176.60 1b2i n LYS 70 N -2.61 3.32 0.00 3.52 3.00 -1.12 -4.83 118.16 119.43 1b2i n LYS 70 Ca -0.08 -3.61 0.00 0.00 -0.00 0.00 0.00 58.31 54.61 1b2i n LYS 70 Cb 0.59 -3.19 0.00 0.00 0.00 0.00 0.00 35.03 32.44 1b2i n LYS 70 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.40 175.27 1b2i n ARG 71 N 6.41 0.00 -3.97 1.64 0.63 -1.26 -3.71 116.66 116.41 1b2i n ARG 71 Ca 0.41 0.16 -0.21 0.00 -0.92 0.00 0.00 57.85 57.29 1b2i n ARG 71 Cb 0.43 -1.03 -0.02 0.00 0.45 0.00 0.00 32.46 32.29 1b2i n ARG 71 CO 0.00 0.00 0.00 1.67 -2.51 0.00 0.00 177.63 176.79 1b2i s TRP 72 N -1.11 3.35 -0.11 -0.14 1.48 -1.26 -0.46 118.94 120.70 1b2i s TRP 72 Ca 0.00 -0.05 -0.30 0.00 -1.06 0.00 0.00 56.10 54.69 1b2i s TRP 72 Cb 0.00 -1.57 0.08 0.00 -1.16 0.00 0.00 33.47 30.82 1b2i s TRP 72 CO 0.00 0.42 0.73 -2.00 -4.06 0.00 0.00 176.95 172.04 1b2i s GLU 73 N -3.96 0.96 0.40 3.25 2.56 -0.61 -4.88 118.70 116.41 1b2i s GLU 73 Ca 0.35 0.39 -0.25 0.00 0.00 0.00 0.00 54.97 55.45 1b2i s GLU 73 Cb -0.09 0.46 -0.09 0.00 2.00 0.00 0.00 34.13 36.41 1b2i s GLU 73 CO 0.28 -0.27 1.15 -0.51 -0.56 0.00 0.00 175.26 175.36 1b2i s LEU 74 N -0.86 4.20 0.26 2.70 1.43 -1.26 -2.17 118.68 122.98 1b2i s LEU 74 Ca -0.08 2.31 0.02 0.00 -1.03 0.00 0.00 54.13 55.35 1b2i s LEU 74 Cb -0.01 -4.03 -0.03 0.00 0.03 0.00 0.00 46.19 42.15 1b2i s LEU 74 CO 0.07 -0.63 0.42 0.00 0.23 0.00 0.00 176.35 176.44 1b2i s ASP 76 N -3.78 6.27 -0.12 0.00 -1.08 -0.87 -4.55 116.67 112.54 1b2i s ASP 76 Ca 0.37 -2.16 -0.06 0.00 -0.52 0.00 0.00 52.55 50.18 1b2i s ASP 76 Cb -0.10 -2.17 -0.04 0.00 -1.46 0.00 0.00 42.92 39.16 1b2i s ASP 76 CO 0.31 -0.72 0.12 -0.63 0.52 0.00 0.00 175.17 174.77 1b2i s ILE 77 N 1.01 5.32 0.09 4.11 1.09 -1.26 -4.89 121.20 126.67 1b2i s ILE 77 Ca 0.09 0.14 -0.30 0.00 -1.10 0.00 0.00 60.65 59.48 1b2i s ILE 77 Cb -0.22 -3.32 -0.06 0.00 -1.06 0.00 0.00 42.46 37.80 1b2i s ILE 77 CO -0.02 0.60 1.09 -2.16 -0.10 0.00 0.00 174.94 174.36 1b2i s PRO 78 N -0.90 4.54 0.35 2.79 0.04 -1.26 -4.94 135.00 135.63 1b2i s PRO 78 Ca 0.14 1.64 -0.27 0.00 0.04 0.00 0.00 61.00 62.55 1b2i s PRO 78 Cb -0.12 -3.35 -0.09 0.00 0.04 0.00 0.00 34.50 30.98 1b2i s PRO 78 CO 0.03 -0.05 1.17 0.50 0.04 0.00 0.00 177.00 178.69 1b2i s ARG 79 N 0.46 4.28 -0.49 4.56 3.52 -1.26 -1.42 118.95 128.60 1b2i s ARG 79 Ca 0.53 1.88 -0.27 0.00 -0.13 0.00 0.00 55.73 57.73 1b2i s ARG 79 Cb -0.27 -2.88 -0.02 0.00 -1.56 0.00 0.00 34.95 30.23 1b2i s ARG 79 CO 0.31 -0.14 1.79 0.00 -0.81 0.00 0.00 175.30 176.45