#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1b2i n SER -3 N 0.00 -3.91 -3.60 1.09 2.88 -1.13 -5.04 113.62 103.90 1b2i n SER -3 Ca 0.00 -0.19 -0.16 0.00 -1.33 0.00 0.00 58.87 57.19 1b2i n SER -3 Cb 0.00 -2.40 -0.07 0.00 -0.75 0.00 0.00 64.21 60.99 1b2i n SER -3 CO 0.00 0.00 0.00 -1.83 -1.23 0.00 0.00 175.04 171.98 1b2i s GLU -2 N -3.35 0.93 -0.18 -1.46 -1.05 -0.08 -4.98 118.70 108.52 1b2i s GLU -2 Ca 0.12 0.07 -0.15 0.00 -0.15 0.00 0.00 54.97 54.86 1b2i s GLU -2 Cb -0.02 0.43 -0.10 0.00 -0.44 0.00 0.00 34.13 34.00 1b2i s GLU -2 CO 0.28 -0.29 -0.07 -0.85 0.95 0.00 0.00 175.26 175.29 1b2i n GLU -1 N 0.98 0.52 -3.45 -4.83 0.28 -1.26 -1.98 120.64 110.90 1b2i n GLU -1 Ca -0.20 0.49 -0.32 0.00 -0.16 0.00 0.00 57.16 56.98 1b2i n GLU -1 Cb 0.57 -1.67 -0.05 0.00 1.43 0.00 0.00 31.44 31.72 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 -2.86 2.00 0.44 0.00 -1.94 -0.20 -4.74 119.30 112.00 1b2i s MET 2 Ca 0.46 -2.23 0.16 0.00 -1.71 0.00 0.00 55.69 52.37 1b2i s MET 2 Cb -0.11 -0.52 1.01 0.00 2.01 0.00 0.00 34.83 37.21 1b2i s MET 2 CO 0.23 -0.55 1.97 0.45 -0.01 0.00 0.00 175.02 177.10 1b2i h HIS 3 N 1.72 0.00 0.00 -0.03 3.86 -1.94 -0.18 115.15 118.58 1b2i h HIS 3 Ca -0.33 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 58.88 1b2i h HIS 3 Cb 1.28 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.75 1b2i h HIS 3 CO 1.74 0.22 0.00 0.41 0.86 0.00 0.00 177.93 181.15 1b2i n GLY 4 N -0.83 1.45 0.10 2.45 0.00 -1.26 -4.81 105.19 102.28 1b2i n GLY 4 Ca -0.02 -0.06 0.13 0.00 0.00 0.00 0.00 46.02 46.07 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 0.79 -0.58 1.61 3.41 -1.26 -4.72 113.62 112.87 1b2i n SER 5 Ca 0.00 0.48 -0.08 0.00 -0.26 0.00 0.00 58.87 59.01 1b2i n SER 5 Cb 0.00 -0.60 -0.03 0.00 -0.26 0.00 0.00 64.21 63.32 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 1.32 0.95 0.32 5.00 0.00 -1.26 -3.45 105.19 108.07 1b2i n GLY 6 Ca 0.05 -0.57 0.03 0.00 0.00 0.00 0.00 46.02 45.53 1b2i n GLY 6 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1b2i h GLU 7 N 0.07 0.66 -0.37 1.61 4.57 -1.93 -0.92 114.58 118.26 1b2i h GLU 7 Ca -0.15 -0.04 -0.03 0.00 -1.18 0.00 0.00 59.36 57.96 1b2i h GLU 7 Cb 0.54 -0.15 -0.02 0.00 -0.16 0.00 0.00 28.75 28.97 1b2i h GLU 7 CO 0.23 0.43 0.02 -1.71 -1.18 0.00 0.00 179.01 176.80 1b2i n ASN 8 N -4.46 4.32 -4.65 1.04 5.15 -1.26 -4.85 115.26 110.55 1b2i n ASN 8 Ca 0.05 -3.06 -0.43 0.00 -0.60 0.00 0.00 54.58 50.54 1b2i n ASN 8 Cb 0.07 -0.60 -0.02 0.00 -0.53 0.00 0.00 39.78 38.70 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 -2.86 3.11 -0.41 1.20 5.04 -0.35 -2.26 117.35 120.82 1b2i s TYR 9 Ca 0.46 1.22 0.07 0.00 -2.44 0.00 0.00 57.07 56.38 1b2i s TYR 9 Cb 0.37 -3.53 0.17 0.00 0.35 0.00 0.00 41.96 39.33 1b2i s TYR 9 CO 0.10 -0.95 0.57 0.16 -1.34 0.00 0.00 175.55 174.10 1b2i s ASP 10 N 1.68 -0.76 0.00 4.32 -4.77 -1.24 -4.62 116.67 111.29 1b2i s ASP 10 Ca 0.48 -1.16 0.00 0.00 -3.30 0.00 0.00 52.55 48.56 1b2i s ASP 10 Cb -0.15 1.53 0.00 0.00 -1.09 0.00 0.00 42.92 43.21 1b2i s ASP 10 CO 0.13 -0.18 0.00 0.61 0.70 0.00 0.00 175.17 176.43 1b2i n GLY 11 N 4.15 2.35 0.00 2.12 0.00 -0.84 -0.90 105.19 112.08 1b2i n GLY 11 Ca 0.12 -0.18 0.00 0.00 0.00 0.00 0.00 46.02 45.96 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 0.36 -2.39 1.61 4.76 -1.26 -4.93 118.16 116.31 1b2i n LYS 12 Ca 0.00 -0.00 -0.41 0.00 -2.87 0.00 0.00 58.31 55.02 1b2i n LYS 12 Cb 0.00 -0.09 -0.03 0.00 -1.84 0.00 0.00 35.03 33.06 1b2i n LYS 12 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 1b2i s ILE 13 N -0.05 3.69 -0.32 -0.18 1.09 -1.26 -4.87 121.20 119.30 1b2i s ILE 13 Ca 0.00 1.36 0.17 0.00 -1.10 0.00 0.00 60.65 61.08 1b2i s ILE 13 Cb 0.00 -3.87 0.45 0.00 -1.06 0.00 0.00 42.46 37.98 1b2i s ILE 13 CO 0.00 0.19 1.29 -0.24 -0.10 0.00 0.00 174.94 176.08 1b2i n SER 14 N 2.86 -0.10 -4.26 3.58 2.88 -1.26 -2.92 113.62 114.40 1b2i n SER 14 Ca 0.05 -2.25 -0.32 0.00 -1.33 0.00 0.00 58.87 55.02 1b2i n SER 14 Cb 0.45 0.17 -0.16 0.00 -0.75 0.00 0.00 64.21 63.92 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 -1.65 2.97 0.25 -1.46 3.01 -1.26 -0.76 119.74 120.84 1b2i s LYS 15 Ca 0.19 -0.86 -0.30 0.00 -1.01 0.00 0.00 55.97 54.00 1b2i s LYS 15 Cb 0.40 -2.31 -0.09 0.00 -1.01 0.00 0.00 37.83 34.81 1b2i s LYS 15 CO -0.07 0.24 1.29 0.95 0.51 0.00 0.00 175.35 178.27 1b2i s THR 16 N 0.20 3.05 0.53 2.17 -4.23 0.49 -2.67 115.64 115.19 1b2i s THR 16 Ca -0.14 0.94 0.47 0.00 -1.18 0.00 0.00 61.69 61.79 1b2i s THR 16 Cb -0.17 -3.60 0.70 0.00 1.34 0.00 0.00 72.50 70.77 1b2i s THR 16 CO 0.07 0.18 1.56 1.15 -0.54 0.00 0.00 174.62 177.04 1b2i n MET 17 N 1.85 -0.01 -2.69 3.99 0.00 0.56 -1.69 117.12 119.13 1b2i n MET 17 Ca 0.03 1.11 -0.07 0.00 0.00 0.00 0.00 57.70 58.78 1b2i n MET 17 Cb 0.43 -2.49 0.10 0.00 0.00 0.00 0.00 33.22 31.25 1b2i n MET 17 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 175.97 176.40 1b2i n SER 18 N -4.06 -0.94 0.00 3.17 7.64 -1.26 -4.86 113.62 113.31 1b2i n SER 18 Ca 0.44 -2.49 0.00 0.00 1.01 0.00 0.00 58.87 57.83 1b2i n SER 18 Cb 1.94 0.56 0.00 0.00 -1.01 0.00 0.00 64.21 65.70 1b2i n SER 18 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1b2i n GLY 19 N -0.55 -1.76 3.28 0.23 0.00 -0.68 -5.19 105.19 100.52 1b2i n GLY 19 Ca -0.01 0.49 -0.15 0.00 0.00 0.00 0.00 46.02 46.35 1b2i n GLY 19 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1b2i s LEU 20 N -2.86 1.86 0.07 0.99 1.43 -1.26 -4.93 118.68 113.99 1b2i s LEU 20 Ca 0.00 -1.28 -0.30 0.00 -1.03 0.00 0.00 54.13 51.52 1b2i s LEU 20 Cb 0.00 -0.02 -0.05 0.00 0.03 0.00 0.00 46.19 46.16 1b2i s LEU 20 CO 0.00 -0.65 1.00 -0.70 0.23 0.00 0.00 176.35 176.23 1b2i s GLU 21 N -3.98 4.62 0.59 1.70 2.56 -1.26 -0.38 118.70 122.56 1b2i s GLU 21 Ca 0.31 1.49 -0.15 0.00 0.00 0.00 0.00 54.97 56.62 1b2i s GLU 21 Cb 0.07 -3.40 -0.04 0.00 2.00 0.00 0.00 34.13 32.76 1b2i s GLU 21 CO 0.09 0.07 1.04 0.00 -0.56 0.00 0.00 175.26 175.90 1b2i s GLN 23 N -4.30 4.18 0.78 0.00 -0.44 0.56 -4.83 119.66 115.61 1b2i s GLN 23 Ca 0.61 0.56 -0.13 0.00 -2.50 0.00 0.00 55.36 53.90 1b2i s GLN 23 Cb -0.14 -3.31 0.07 0.00 -1.64 0.00 0.00 33.01 27.99 1b2i s GLN 23 CO 0.40 0.47 1.18 0.00 0.50 0.00 0.00 175.29 177.84 1b2i s ALA 24 N -0.45 1.97 -2.00 1.58 0.00 -1.26 -4.21 121.76 117.38 1b2i s ALA 24 Ca 0.27 0.74 0.04 0.00 0.00 0.00 0.00 51.96 53.01 1b2i s ALA 24 Cb -0.17 -3.44 0.25 0.00 0.00 0.00 0.00 23.12 19.76 1b2i s ALA 24 CO 0.15 -2.09 0.88 0.91 0.00 0.00 0.00 175.76 175.61 1b2i n TRP 25 N -3.19 0.00 0.00 0.00 7.02 0.60 -4.72 117.44 117.15 1b2i n TRP 25 Ca 0.13 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.61 1b2i n TRP 25 Cb 0.51 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 29.40 1b2i n TRP 25 CO 0.00 0.00 0.00 -0.40 -2.02 0.00 0.00 177.69 175.27 1b2i n ASP 26 N -0.60 0.00 -3.43 -0.99 5.75 -1.26 -3.99 116.55 112.03 1b2i n ASP 26 Ca 0.03 0.00 -0.16 0.00 -0.01 0.00 0.00 54.79 54.65 1b2i n ASP 26 Cb 0.01 0.00 -0.11 0.00 -1.03 0.00 0.00 41.12 40.00 1b2i n ASP 26 CO 0.00 0.00 0.00 -0.55 -0.11 0.00 0.00 177.20 176.54 1b2i s SER 27 N -1.04 1.18 0.00 -1.12 0.15 -1.26 -4.70 113.70 106.90 1b2i s SER 27 Ca 0.00 -0.25 0.00 0.00 0.70 0.00 0.00 55.95 56.40 1b2i s SER 27 Cb 0.00 0.59 0.00 0.00 -1.71 0.00 0.00 66.02 64.90 1b2i s SER 27 CO 0.00 -0.34 0.00 0.00 1.20 0.00 0.00 173.24 174.10 1b2i n GLN 28 N 5.33 0.00 -3.64 5.44 0.00 -1.26 -5.01 117.38 118.24 1b2i n GLN 28 Ca -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 57.00 56.93 1b2i n GLN 28 Cb 0.49 0.00 -0.05 0.00 0.00 0.00 0.00 30.24 30.68 1b2i n GLN 28 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.06 175.52 1b2i s SER 29 N 1.02 -0.05 0.13 2.61 1.04 -1.26 -4.66 113.70 112.52 1b2i s SER 29 Ca 0.00 0.08 0.24 0.00 0.48 0.00 0.00 55.95 56.74 1b2i s SER 29 Cb 0.00 0.07 0.91 0.00 0.10 0.00 0.00 66.02 67.10 1b2i s SER 29 CO 0.00 -0.04 1.73 -2.65 0.98 0.00 0.00 173.24 173.26 1b2i n PRO 30 N 0.97 0.13 -3.54 4.02 -0.02 -1.26 -4.95 135.00 130.35 1b2i n PRO 30 Ca -0.05 0.23 -0.11 0.00 -2.02 0.00 0.00 63.50 61.56 1b2i n PRO 30 Cb 0.58 -1.69 -0.04 0.00 -0.02 0.00 0.00 33.50 32.33 1b2i n PRO 30 CO 0.00 0.00 0.00 -1.58 1.98 0.00 0.00 175.50 175.90 1b2i s HIS 31 N -3.12 -0.42 -1.21 6.00 2.46 -1.26 -5.04 115.29 112.70 1b2i s HIS 31 Ca 0.09 0.58 -0.20 0.00 0.47 0.00 0.00 55.06 56.00 1b2i s HIS 31 Cb 0.12 0.47 -0.02 0.00 -0.13 0.00 0.00 32.58 33.03 1b2i s HIS 31 CO 0.45 -0.47 1.90 0.00 -2.47 0.00 0.00 174.74 174.16 1b2i n ALA 32 N 0.42 3.22 -1.09 1.58 0.00 -1.26 -4.57 120.51 118.80 1b2i n ALA 32 Ca -0.11 -3.50 -0.29 0.00 0.00 0.00 0.00 53.44 49.54 1b2i n ALA 32 Cb 0.59 -3.56 0.19 0.00 0.00 0.00 0.00 19.45 16.67 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 6.47 1.89 0.00 0.00 -3.43 -1.26 -5.08 115.29 113.88 1b2i s HIS 33 Ca 0.58 0.95 0.00 0.00 -0.80 0.00 0.00 55.06 55.79 1b2i s HIS 33 Cb 0.05 -3.27 0.00 0.00 -1.43 0.00 0.00 32.58 27.94 1b2i s HIS 33 CO 0.08 -3.12 0.00 0.41 -2.00 0.00 0.00 174.74 170.11 1b2i n GLY 34 N -0.88 -0.79 3.24 -1.38 0.00 -1.26 -4.67 105.19 99.45 1b2i n GLY 34 Ca 0.05 -1.71 -0.15 0.00 0.00 0.00 0.00 46.02 44.21 1b2i n GLY 34 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1b2i n TYR 36 N -1.64 -2.26 -4.04 1.61 4.02 -1.26 -5.00 117.16 108.59 1b2i n TYR 36 Ca 0.00 0.85 -0.34 0.00 -0.01 0.00 0.00 57.90 58.40 1b2i n TYR 36 Cb 0.00 -4.42 -0.10 0.00 -0.02 0.00 0.00 39.34 34.80 1b2i n TYR 36 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 176.86 176.27 1b2i s ILE 37 N -3.36 4.68 0.62 -0.72 1.01 -1.26 -4.82 121.20 117.35 1b2i s ILE 37 Ca 0.27 -0.07 0.31 0.00 0.00 0.00 0.00 60.65 61.16 1b2i s ILE 37 Cb -0.03 -3.11 0.36 0.00 0.01 0.00 0.00 42.46 39.69 1b2i s ILE 37 CO 0.71 0.46 2.06 1.55 0.00 0.00 0.00 174.94 179.72 1b2i h PRO 38 N 6.73 0.00 0.00 2.79 0.13 -1.86 -0.41 132.00 139.38 1b2i h PRO 38 Ca -0.36 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.77 1b2i h PRO 38 Cb 1.17 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.30 1b2i h PRO 38 CO 0.69 0.00 0.00 0.77 -0.23 0.00 0.00 178.00 179.23 1b2i h SER 39 N 0.00 0.00 -0.23 1.44 0.02 -1.94 -0.20 113.55 112.64 1b2i h SER 39 Ca 0.07 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.02 1b2i h SER 39 Cb 0.57 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.11 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 -2.34 1.99 -4.03 3.45 5.02 -0.16 -4.91 118.16 117.18 1b2i n LYS 40 Ca -0.01 -1.88 -0.31 0.00 -2.02 0.00 0.00 58.31 54.09 1b2i n LYS 40 Cb 0.07 -1.38 -0.16 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 -1.32 2.61 -1.50 2.13 0.08 -0.09 -4.91 117.98 114.98 1b2i s PHE 41 Ca 0.27 -1.71 0.21 0.00 0.12 0.00 0.00 56.93 55.82 1b2i s PHE 41 Cb 0.17 -1.73 1.06 0.00 -0.57 0.00 0.00 43.02 41.95 1b2i s PHE 41 CO 0.24 -0.77 1.65 -0.35 -0.10 0.00 0.00 175.22 175.88 1b2i n PRO 42 N 4.64 0.34 -1.55 0.24 -0.04 -1.26 -4.83 135.00 132.53 1b2i n PRO 42 Ca -0.16 0.08 -0.31 0.00 -0.04 0.00 0.00 63.50 63.08 1b2i n PRO 42 Cb 0.46 -1.50 0.06 0.00 -0.04 0.00 0.00 33.50 32.49 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 -2.50 5.14 -0.85 3.54 3.84 -1.26 -4.95 114.94 117.89 1b2i s ASN 43 Ca 0.21 1.55 -0.02 0.00 0.21 0.00 0.00 52.86 54.81 1b2i s ASN 43 Cb 0.14 -2.39 0.29 0.00 -0.55 0.00 0.00 41.25 38.74 1b2i s ASN 43 CO 0.30 -1.59 2.11 1.17 -2.79 0.00 0.00 177.10 176.30 1b2i n LYS 44 N -3.22 3.34 0.00 0.43 0.00 -1.26 -4.75 118.16 112.70 1b2i n LYS 44 Ca 0.07 -3.60 0.00 0.00 0.00 0.00 0.00 58.31 54.79 1b2i n LYS 44 Cb 0.54 -2.31 0.00 0.00 0.00 0.00 0.00 35.03 33.26 1b2i n LYS 44 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.40 177.67 1b2i n ASN 45 N -0.15 0.00 -4.69 3.14 6.94 -1.26 -4.99 115.26 114.24 1b2i n ASN 45 Ca 0.52 0.00 -0.43 0.00 -0.02 0.00 0.00 54.58 54.65 1b2i n ASN 45 Cb 0.28 0.00 -0.02 0.00 -2.36 0.00 0.00 39.78 37.68 1b2i n ASN 45 CO 0.00 0.00 0.00 0.18 -1.03 0.00 0.00 177.26 176.41 1b2i n LEU 46 N 0.00 3.49 0.00 -4.53 7.99 -1.26 -4.96 117.00 117.73 1b2i n LEU 46 Ca 0.00 1.17 0.00 0.00 -0.01 0.00 0.00 56.01 57.17 1b2i n LEU 46 Cb 0.00 -1.48 0.00 0.00 -0.11 0.00 0.00 43.42 41.83 1b2i n LEU 46 CO 0.00 -0.38 0.00 1.17 -1.51 0.00 0.00 177.39 176.67 1b2i n LYS 47 N 1.45 0.00 0.00 3.23 3.00 -1.26 -4.76 118.16 119.82 1b2i n LYS 47 Ca 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.39 1b2i n LYS 47 Cb 0.34 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.37 1b2i n LYS 47 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.40 179.03 1b2i n LYS 48 N 0.00 0.00 0.00 1.64 4.76 -1.26 -4.16 118.16 119.14 1b2i n LYS 48 Ca 0.00 0.00 0.02 0.00 -2.87 0.00 0.00 58.31 55.46 1b2i n LYS 48 Cb 0.00 0.00 -0.02 0.00 -1.84 0.00 0.00 35.03 33.17 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 0.00 0.25 -4.66 4.39 6.94 -1.26 -0.29 115.26 120.63 1b2i n ASN 49 Ca 0.00 -0.63 -0.57 0.00 -0.02 0.00 0.00 54.58 53.37 1b2i n ASN 49 Cb 0.00 0.93 -0.07 0.00 -2.36 0.00 0.00 39.78 38.28 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 -0.99 1.75 -1.11 -2.53 4.01 -1.26 -4.78 117.16 112.25 1b2i n TYR 50 Ca 0.01 0.66 -0.35 0.00 -0.16 0.00 0.00 57.90 58.06 1b2i n TYR 50 Cb 0.06 -2.37 0.10 0.00 -0.31 0.00 0.00 39.34 36.81 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 -1.71 0.25 -3.12 0.00 3.00 -0.40 -4.66 116.66 110.02 1b2i n ARG 52 Ca 0.10 -1.59 -0.20 0.00 -0.01 0.00 0.00 57.85 56.16 1b2i n ARG 52 Cb 0.51 1.37 -0.04 0.00 0.00 0.00 0.00 32.46 34.30 1b2i n ARG 52 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.63 175.92 1b2i n ASN 53 N -2.19 -0.13 -0.33 0.55 2.85 -1.26 -0.42 115.26 114.32 1b2i n ASN 53 Ca 0.03 -2.88 0.00 0.00 -0.11 0.00 0.00 54.58 51.62 1b2i n ASN 53 Cb 0.30 -0.24 0.14 0.00 1.24 0.00 0.00 39.78 41.22 1b2i n ASN 53 CO 0.00 0.00 0.00 -0.65 -2.11 0.00 0.00 177.26 174.50 1b2i h PRO 54 N 3.72 1.05 -0.10 1.20 0.11 -1.97 0.51 132.00 136.52 1b2i h PRO 54 Ca 0.04 -0.06 0.00 0.00 0.11 0.00 0.00 66.00 66.09 1b2i h PRO 54 Cb 0.93 -0.24 0.00 0.00 0.11 0.00 0.00 31.00 31.80 1b2i h PRO 54 CO 0.44 0.69 0.00 -0.40 -0.21 0.00 0.00 178.00 178.52 1b2i n ASP 55 N -4.55 2.60 -3.73 -2.05 5.75 -1.26 -4.98 116.55 108.32 1b2i n ASP 55 Ca 0.13 -1.85 -0.23 0.00 -0.01 0.00 0.00 54.79 52.82 1b2i n ASP 55 Cb 0.14 -0.05 0.00 0.00 -1.03 0.00 0.00 41.12 40.19 1b2i n ASP 55 CO 0.00 0.00 0.00 -2.11 -0.11 0.00 0.00 177.20 174.98 1b2i n ARG 56 N 1.00 -1.46 -0.95 0.11 0.00 0.17 -5.01 116.66 110.52 1b2i n ARG 56 Ca 0.16 0.80 -0.29 0.00 -0.00 0.00 0.00 57.85 58.52 1b2i n ARG 56 Cb 0.52 -2.67 0.22 0.00 -0.00 0.00 0.00 32.46 30.54 1b2i n ARG 56 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.63 175.63 1b2i s GLU 57 N -4.87 -0.75 0.09 2.89 2.56 -1.26 -4.98 118.70 112.39 1b2i s GLU 57 Ca 0.03 0.32 -0.35 0.00 0.00 0.00 0.00 54.97 54.97 1b2i s GLU 57 Cb -0.01 -1.62 -0.16 0.00 2.00 0.00 0.00 34.13 34.34 1b2i s GLU 57 CO 0.88 -3.48 1.57 1.25 -0.56 0.00 0.00 175.26 174.93 1b2i h LEU 58 N -2.42 -1.32 -9.66 2.70 5.85 -1.95 -3.42 115.31 105.08 1b2i h LEU 58 Ca -0.52 0.11 -0.65 0.00 0.84 0.00 0.00 57.88 57.66 1b2i h LEU 58 Cb 1.32 0.44 -0.08 0.00 0.37 0.00 0.00 40.66 42.71 1b2i h LEU 58 CO 0.46 -0.63 -0.55 -0.60 -0.34 0.00 0.00 178.44 176.77 1b2i s ARG 59 N -5.89 3.15 0.41 1.25 6.06 -1.26 -4.28 118.95 118.39 1b2i s ARG 59 Ca -0.18 -0.47 -0.26 0.00 -2.50 0.00 0.00 55.73 52.32 1b2i s ARG 59 Cb 0.05 -2.91 -0.09 0.00 0.06 0.00 0.00 34.95 32.06 1b2i s ARG 59 CO 0.61 0.64 1.33 -1.25 -2.50 0.00 0.00 175.30 174.13 1b2i s PRO 61 N -1.94 3.92 0.35 5.12 0.04 -1.22 -4.78 135.00 136.48 1b2i s PRO 61 Ca 0.26 2.22 0.03 0.00 0.04 0.00 0.00 61.00 63.55 1b2i s PRO 61 Cb -0.12 -2.75 -0.04 0.00 0.04 0.00 0.00 34.50 31.63 1b2i s PRO 61 CO 0.17 -0.55 0.10 1.67 0.04 0.00 0.00 177.00 178.43 1b2i s TRP 62 N -1.25 1.79 0.23 0.56 1.48 0.43 -0.23 118.94 121.95 1b2i s TRP 62 Ca 0.57 -1.17 -0.16 0.00 -1.06 0.00 0.00 56.10 54.28 1b2i s TRP 62 Cb -0.39 -1.13 0.02 0.00 -1.16 0.00 0.00 33.47 30.81 1b2i s TRP 62 CO 0.51 -0.23 0.54 0.00 -4.06 0.00 0.00 176.95 173.71 1b2i s PHE 64 N -3.93 3.43 0.45 0.00 0.08 -1.26 -1.45 117.98 115.31 1b2i s PHE 64 Ca 0.14 1.47 0.08 0.00 0.12 0.00 0.00 56.93 58.73 1b2i s PHE 64 Cb -0.02 -2.78 0.01 0.00 -0.57 0.00 0.00 43.02 39.66 1b2i s PHE 64 CO 0.03 -0.32 0.47 0.95 -0.10 0.00 0.00 175.22 176.25 1b2i s THR 65 N -2.55 2.54 -0.85 0.64 -4.23 0.09 -0.32 115.64 110.95 1b2i s THR 65 Ca 0.59 -1.24 0.27 0.00 -1.18 0.00 0.00 61.69 60.12 1b2i s THR 65 Cb -0.10 -2.79 0.20 0.00 1.34 0.00 0.00 72.50 71.15 1b2i s THR 65 CO 0.29 0.00 1.71 0.35 -0.54 0.00 0.00 174.62 176.43 1b2i n THR 66 N -1.73 0.27 -2.58 3.99 -2.24 -1.24 -4.37 114.28 106.37 1b2i n THR 66 Ca 0.05 -0.15 -0.42 0.00 -2.27 0.00 0.00 64.05 61.27 1b2i n THR 66 Cb 0.61 -0.37 -0.03 0.00 -2.10 0.00 0.00 70.33 68.44 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 -3.75 7.21 0.00 3.42 2.15 -1.26 -4.61 116.67 119.82 1b2i s ASP 67 Ca 0.11 1.76 0.00 0.00 0.43 0.00 0.00 52.55 54.85 1b2i s ASP 67 Cb 0.15 -2.57 0.00 0.00 -0.30 0.00 0.00 42.92 40.21 1b2i s ASP 67 CO 0.61 -0.42 0.67 -2.65 -0.17 0.00 0.00 175.17 173.21 1b2i n PRO 68 N 4.40 0.00 0.00 4.34 -0.02 -1.26 -2.65 135.00 139.81 1b2i n PRO 68 Ca 0.08 0.21 0.00 0.00 -2.02 0.00 0.00 63.50 61.77 1b2i n PRO 68 Cb 0.48 -1.54 0.00 0.00 -0.02 0.00 0.00 33.50 32.42 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 -1.17 4.19 -4.50 2.55 5.03 -1.26 -4.85 115.26 115.25 1b2i n ASN 69 Ca 0.00 0.00 -0.43 0.00 0.87 0.00 0.00 54.58 55.02 1b2i n ASN 69 Cb 0.04 0.11 -0.01 0.00 -1.02 0.00 0.00 39.78 38.91 1b2i n ASN 69 CO 0.00 0.00 0.00 -0.75 -1.83 0.00 0.00 177.26 174.68 1b2i s LYS 70 N -1.99 3.93 0.00 3.52 2.47 -1.08 -4.85 119.74 121.73 1b2i s LYS 70 Ca 0.00 -2.14 0.00 0.00 -1.56 0.00 0.00 55.97 52.27 1b2i s LYS 70 Cb 0.00 -5.19 0.00 0.00 -1.46 0.00 0.00 37.83 31.18 1b2i s LYS 70 CO 0.00 -1.94 0.56 -2.13 0.16 0.00 0.00 175.35 172.00 1b2i n ARG 71 N 6.84 0.00 -3.56 4.03 0.00 -1.26 -3.69 116.66 119.02 1b2i n ARG 71 Ca 0.37 0.11 -0.27 0.00 -0.00 0.00 0.00 57.85 58.07 1b2i n ARG 71 Cb 0.46 -1.06 -0.03 0.00 0.00 0.00 0.00 32.46 31.83 1b2i n ARG 71 CO 0.00 0.00 0.00 1.67 0.00 0.00 0.00 177.63 179.30 1b2i s TRP 72 N -1.23 3.48 -0.18 -0.14 1.48 -1.26 -0.74 118.94 120.35 1b2i s TRP 72 Ca 0.00 0.40 -0.28 0.00 -1.06 0.00 0.00 56.10 55.16 1b2i s TRP 72 Cb 0.00 -1.91 0.09 0.00 -1.16 0.00 0.00 33.47 30.49 1b2i s TRP 72 CO 0.00 0.29 0.81 -2.00 -4.06 0.00 0.00 176.95 171.99 1b2i s GLU 73 N -3.57 0.81 0.26 3.25 2.12 -0.53 -4.86 118.70 116.18 1b2i s GLU 73 Ca 0.40 0.53 -0.30 0.00 0.36 0.00 0.00 54.97 55.97 1b2i s GLU 73 Cb -0.11 0.39 -0.10 0.00 0.26 0.00 0.00 34.13 34.57 1b2i s GLU 73 CO 0.30 -0.18 1.31 -0.51 -0.54 0.00 0.00 175.26 175.64 1b2i s LEU 74 N -0.42 4.43 0.61 2.70 1.43 -1.26 -2.13 118.68 124.03 1b2i s LEU 74 Ca -0.03 2.53 -0.02 0.00 -1.03 0.00 0.00 54.13 55.58 1b2i s LEU 74 Cb -0.03 -3.63 0.04 0.00 0.03 0.00 0.00 46.19 42.61 1b2i s LEU 74 CO 0.03 -0.52 0.86 0.00 0.23 0.00 0.00 176.35 176.95 1b2i s ASP 76 N -4.46 4.45 -0.17 0.00 -1.08 -1.09 -4.39 116.67 109.93 1b2i s ASP 76 Ca 0.58 -1.45 -0.08 0.00 -0.52 0.00 0.00 52.55 51.08 1b2i s ASP 76 Cb -0.10 -1.54 -0.04 0.00 -1.46 0.00 0.00 42.92 39.77 1b2i s ASP 76 CO 0.41 -0.21 0.12 -0.63 0.52 0.00 0.00 175.17 175.37 1b2i s ILE 77 N 1.10 5.29 0.26 4.11 1.09 -1.26 -4.90 121.20 126.88 1b2i s ILE 77 Ca -0.07 0.14 -0.30 0.00 -1.10 0.00 0.00 60.65 59.32 1b2i s ILE 77 Cb -0.20 -3.37 -0.10 0.00 -1.06 0.00 0.00 42.46 37.74 1b2i s ILE 77 CO -0.05 0.51 1.35 -2.16 -0.10 0.00 0.00 174.94 174.48 1b2i s PRO 78 N -0.14 4.34 0.13 2.79 0.04 -1.26 -4.80 135.00 136.10 1b2i s PRO 78 Ca 0.10 2.18 -0.31 0.00 0.04 0.00 0.00 61.00 63.01 1b2i s PRO 78 Cb -0.12 -3.13 -0.08 0.00 0.04 0.00 0.00 34.50 31.22 1b2i s PRO 78 CO 0.00 -0.28 1.30 0.50 0.04 0.00 0.00 177.00 178.57 1b2i s ARG 79 N -0.76 4.38 -0.79 4.56 6.06 -1.26 -1.03 118.95 130.11 1b2i s ARG 79 Ca 0.55 1.97 -0.25 0.00 -2.50 0.00 0.00 55.73 55.49 1b2i s ARG 79 Cb -0.39 -3.26 -0.03 0.00 0.06 0.00 0.00 34.95 31.33 1b2i s ARG 79 CO 0.45 -0.31 1.87 0.00 -2.50 0.00 0.00 175.30 174.81