#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 -0.56 -3.50 8.00 2.88 -1.26 -4.53 113.62 114.66 1b2i n SER -3 Ca 0.00 -1.07 -0.19 0.00 -1.33 0.00 0.00 58.87 56.28 1b2i n SER -3 Cb 0.00 -0.49 0.08 0.00 -0.75 0.00 0.00 64.21 63.05 1b2i n SER -3 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 1b2i n GLU -2 N -2.64 -6.46 0.10 -1.46 -0.58 -1.26 -4.82 120.64 103.52 1b2i n GLU -2 Ca 0.08 0.81 0.00 0.00 -0.42 0.00 0.00 57.16 57.62 1b2i n GLU -2 Cb 0.28 -5.75 0.00 0.00 -0.57 0.00 0.00 31.44 25.39 1b2i n GLU -2 CO 0.00 0.00 0.00 -1.91 -0.48 0.00 0.00 177.13 174.74 1b2i n GLU -1 N -4.24 0.00 -4.28 3.49 4.07 -1.26 -4.43 120.64 113.99 1b2i n GLU -1 Ca -0.26 0.00 -0.31 0.00 -0.06 0.00 0.00 57.16 56.53 1b2i n GLU -1 Cb 0.66 0.00 -0.09 0.00 -0.06 0.00 0.00 31.44 31.95 1b2i n GLU -1 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1b2i s MET 2 N -1.90 1.13 0.17 0.00 -1.94 0.05 -4.75 119.30 112.05 1b2i s MET 2 Ca 0.21 -1.50 -0.02 0.00 -1.71 0.00 0.00 55.69 52.66 1b2i s MET 2 Cb -0.11 -0.62 0.05 0.00 2.01 0.00 0.00 34.83 36.16 1b2i s MET 2 CO 0.13 0.04 1.44 0.45 -0.01 0.00 0.00 175.02 177.06 1b2i h HIS 3 N 2.71 0.60 0.00 -0.03 3.86 -1.90 -0.37 115.15 120.01 1b2i h HIS 3 Ca -0.37 -0.26 0.00 0.00 -1.16 0.00 0.00 60.37 58.58 1b2i h HIS 3 Cb 1.20 -0.09 0.00 0.00 1.06 0.00 0.00 27.41 29.57 1b2i h HIS 3 CO 0.63 1.01 0.00 0.41 0.86 0.00 0.00 177.93 180.85 1b2i n GLY 4 N 0.53 -1.94 0.06 2.45 0.00 -1.26 -4.79 105.19 100.23 1b2i n GLY 4 Ca -0.04 0.58 0.11 0.00 0.00 0.00 0.00 46.02 46.67 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 -2.19 0.65 -3.67 1.61 3.41 -1.18 -4.27 113.62 107.98 1b2i n SER 5 Ca 0.00 0.00 -0.24 0.00 -0.26 0.00 0.00 58.87 58.37 1b2i n SER 5 Cb 0.00 0.64 0.06 0.00 -0.26 0.00 0.00 64.21 64.65 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 1.31 -0.47 0.33 5.00 0.00 -1.26 -3.19 105.19 106.91 1b2i n GLY 6 Ca 0.01 0.20 -0.07 0.00 0.00 0.00 0.00 46.02 46.16 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 -2.31 -0.22 -0.38 1.61 4.57 -1.94 -1.67 114.58 114.24 1b2i h GLU 7 Ca -0.58 0.01 0.00 0.00 -1.18 0.00 0.00 59.36 57.61 1b2i h GLU 7 Cb 1.37 0.05 0.00 0.00 -0.16 0.00 0.00 28.75 30.00 1b2i h GLU 7 CO 0.58 -0.15 0.00 -1.71 -1.18 0.00 0.00 179.01 176.55 1b2i n ASN 8 N -5.42 4.34 -4.63 1.04 5.15 -1.26 -4.63 115.26 109.85 1b2i n ASN 8 Ca 0.02 -2.85 -0.43 0.00 -0.60 0.00 0.00 54.58 50.72 1b2i n ASN 8 Cb 0.34 -0.55 -0.03 0.00 -0.53 0.00 0.00 39.78 39.00 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 -2.56 3.18 -0.29 1.20 5.04 -0.63 -4.89 117.35 118.41 1b2i s TYR 9 Ca 0.44 1.08 0.17 0.00 -2.44 0.00 0.00 57.07 56.32 1b2i s TYR 9 Cb 0.34 -3.49 0.48 0.00 0.35 0.00 0.00 41.96 39.64 1b2i s TYR 9 CO 0.13 -0.67 1.12 -0.25 -1.34 0.00 0.00 175.55 174.53 1b2i n ASP 10 N 6.59 2.70 0.00 4.32 9.92 -1.26 -4.61 116.55 134.21 1b2i n ASP 10 Ca 0.09 -2.69 0.00 0.00 -0.53 0.00 0.00 54.79 51.66 1b2i n ASP 10 Cb 0.47 -0.44 0.00 0.00 -0.64 0.00 0.00 41.12 40.51 1b2i n ASP 10 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1b2i n GLY 11 N -0.56 1.52 0.00 0.44 0.00 -1.26 -4.99 105.19 100.33 1b2i n GLY 11 Ca 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.22 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 -0.05 0.00 -2.08 1.61 5.02 -1.26 -4.99 118.16 116.41 1b2i n LYS 12 Ca 0.00 0.00 -0.42 0.00 -2.02 0.00 0.00 58.31 55.87 1b2i n LYS 12 Cb 0.00 -0.24 -0.03 0.00 -0.02 0.00 0.00 35.03 34.74 1b2i n LYS 12 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1b2i s ILE 13 N -1.00 3.06 -0.30 -0.18 1.09 -1.26 -4.80 121.20 117.81 1b2i s ILE 13 Ca 0.00 0.76 0.19 0.00 -1.10 0.00 0.00 60.65 60.50 1b2i s ILE 13 Cb 0.00 -3.48 0.48 0.00 -1.06 0.00 0.00 42.46 38.39 1b2i s ILE 13 CO 0.00 0.06 1.04 -0.24 -0.10 0.00 0.00 174.94 175.70 1b2i n SER 14 N 3.99 1.29 -3.87 3.58 2.88 -1.26 -1.79 113.62 118.44 1b2i n SER 14 Ca 0.12 -2.42 -0.24 0.00 -1.33 0.00 0.00 58.87 55.01 1b2i n SER 14 Cb 0.41 -0.42 -0.17 0.00 -0.75 0.00 0.00 64.21 63.28 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 -3.18 1.09 0.10 -1.46 3.01 -1.26 -0.55 119.74 117.49 1b2i s LYS 15 Ca 0.26 -0.11 -0.30 0.00 -1.01 0.00 0.00 55.97 54.81 1b2i s LYS 15 Cb 0.40 -1.21 -0.06 0.00 -1.01 0.00 0.00 37.83 35.95 1b2i s LYS 15 CO -0.00 -0.22 0.95 0.95 0.51 0.00 0.00 175.35 177.54 1b2i s THR 16 N 1.55 4.53 0.43 2.17 -4.23 0.32 -3.45 115.64 116.96 1b2i s THR 16 Ca 0.00 2.04 0.27 0.00 -1.18 0.00 0.00 61.69 62.82 1b2i s THR 16 Cb -0.13 -4.31 0.46 0.00 1.34 0.00 0.00 72.50 69.86 1b2i s THR 16 CO -0.04 0.32 1.65 0.00 -0.54 0.00 0.00 174.62 176.00 1b2i h MET 17 N 5.61 0.14 -0.13 3.99 -0.00 -0.75 -0.96 114.93 122.83 1b2i h MET 17 Ca -0.43 -0.01 -0.16 0.00 -0.00 0.00 0.00 59.70 59.11 1b2i h MET 17 Cb 1.21 -0.03 -0.24 0.00 -0.00 0.00 0.00 31.60 32.54 1b2i h MET 17 CO 0.72 0.09 -0.81 -1.13 -0.00 0.00 0.00 176.91 175.78 1b2i n SER 18 N -4.70 1.78 0.00 -0.10 3.41 -1.26 -4.88 113.62 107.86 1b2i n SER 18 Ca 0.35 -2.94 0.00 0.00 -0.26 0.00 0.00 58.87 56.02 1b2i n SER 18 Cb 1.32 -0.41 0.00 0.00 -0.26 0.00 0.00 64.21 64.85 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 -0.39 -1.22 3.42 5.00 0.00 -0.36 -5.17 105.19 106.46 1b2i n GLY 19 Ca 0.15 0.57 -0.23 0.00 0.00 0.00 0.00 46.02 46.52 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 0.00 1.86 0.32 0.99 1.43 -1.25 -4.89 118.68 117.14 1b2i s LEU 20 Ca 0.00 -1.68 -0.27 0.00 -1.03 0.00 0.00 54.13 51.16 1b2i s LEU 20 Cb 0.00 0.13 -0.09 0.00 0.03 0.00 0.00 46.19 46.25 1b2i s LEU 20 CO 0.00 -0.96 1.01 -0.70 0.23 0.00 0.00 176.35 175.93 1b2i s GLU 21 N -3.66 4.51 0.35 1.70 2.56 -1.26 -0.52 118.70 122.37 1b2i s GLU 21 Ca 0.30 1.52 -0.25 0.00 0.00 0.00 0.00 54.97 56.55 1b2i s GLU 21 Cb 0.03 -2.88 -0.10 0.00 2.00 0.00 0.00 34.13 33.18 1b2i s GLU 21 CO 0.19 0.17 0.96 0.00 -0.56 0.00 0.00 175.26 176.01 1b2i s GLN 23 N -2.31 4.25 0.78 0.00 -0.44 0.47 -4.84 119.66 117.57 1b2i s GLN 23 Ca 0.53 0.63 -0.14 0.00 -2.50 0.00 0.00 55.36 53.88 1b2i s GLN 23 Cb -0.17 -3.33 0.06 0.00 -1.64 0.00 0.00 33.01 27.93 1b2i s GLN 23 CO 0.22 0.40 1.21 0.00 0.50 0.00 0.00 175.29 177.62 1b2i n ALA 24 N 2.67 0.17 1.40 1.58 0.00 -1.26 -4.28 120.51 120.79 1b2i n ALA 24 Ca -0.08 -0.26 0.03 0.00 0.00 0.00 0.00 53.44 53.12 1b2i n ALA 24 Cb 0.51 -2.25 0.16 0.00 0.00 0.00 0.00 19.45 17.86 1b2i n ALA 24 CO 0.00 0.00 0.00 0.91 0.00 0.00 0.00 177.50 178.41 1b2i n TRP 25 N -3.01 0.00 0.00 0.00 7.02 0.52 -4.72 117.44 117.26 1b2i n TRP 25 Ca 0.14 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.62 1b2i n TRP 25 Cb 0.50 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 29.39 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 -0.62 0.00 -3.45 -0.99 5.75 -1.26 -4.02 116.55 111.96 1b2i n ASP 26 Ca 0.04 0.00 -0.18 0.00 -0.01 0.00 0.00 54.79 54.64 1b2i n ASP 26 Cb 0.02 0.00 -0.12 0.00 -1.03 0.00 0.00 41.12 39.99 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 -1.00 1.62 0.00 -1.12 0.15 -1.26 -4.65 113.70 107.43 1b2i s SER 27 Ca 0.00 -0.50 0.00 0.00 0.70 0.00 0.00 55.95 56.15 1b2i s SER 27 Cb 0.00 0.41 0.00 0.00 -1.71 0.00 0.00 66.02 64.72 1b2i s SER 27 CO 0.00 -0.36 0.00 0.00 1.20 0.00 0.00 173.24 174.08 1b2i n GLN 28 N 5.31 0.00 0.00 5.44 0.00 -1.26 -4.99 117.38 121.89 1b2i n GLN 28 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 57.00 56.96 1b2i n GLN 28 Cb 0.48 0.00 0.00 0.00 0.00 0.00 0.00 30.24 30.72 1b2i n GLN 28 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.06 175.93 1b2i n SER 29 N -0.86 0.00 0.00 2.61 3.41 -1.26 -4.65 113.62 112.88 1b2i n SER 29 Ca 0.00 0.00 0.09 0.00 -0.26 0.00 0.00 58.87 58.70 1b2i n SER 29 Cb 0.00 0.00 0.37 0.00 -0.26 0.00 0.00 64.21 64.32 1b2i n SER 29 CO 0.00 0.00 0.00 -2.65 -0.16 0.00 0.00 175.04 172.23 1b2i n PRO 30 N -0.08 0.01 -3.57 4.33 -0.02 -1.26 -4.92 135.00 129.48 1b2i n PRO 30 Ca 0.00 0.21 -0.13 0.00 -2.02 0.00 0.00 63.50 61.56 1b2i n PRO 30 Cb 0.00 -1.51 -0.06 0.00 -0.02 0.00 0.00 33.50 31.91 1b2i n PRO 30 CO 0.00 0.00 0.00 -3.38 1.98 0.00 0.00 175.50 174.10 1b2i s HIS 31 N -3.01 -0.50 -1.36 6.00 -3.43 -1.26 -4.94 115.29 106.79 1b2i s HIS 31 Ca 0.08 0.94 -0.16 0.00 -0.80 0.00 0.00 55.06 55.13 1b2i s HIS 31 Cb 0.11 0.41 0.03 0.00 -1.43 0.00 0.00 32.58 31.70 1b2i s HIS 31 CO 0.32 -0.41 2.11 0.00 -2.00 0.00 0.00 174.74 174.76 1b2i n ALA 32 N 1.13 4.90 -1.07 -1.38 0.00 -1.26 -4.45 120.51 118.38 1b2i n ALA 32 Ca -0.13 -3.81 -0.29 0.00 0.00 0.00 0.00 53.44 49.21 1b2i n ALA 32 Cb 0.57 -3.56 0.21 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 3.72 1.50 0.93 0.00 -3.43 -1.26 -5.06 115.29 111.69 1b2i s HIS 33 Ca 0.50 0.84 -0.15 0.00 -0.80 0.00 0.00 55.06 55.44 1b2i s HIS 33 Cb 0.12 -3.30 0.17 0.00 -1.43 0.00 0.00 32.58 28.14 1b2i s HIS 33 CO -0.04 -3.35 1.28 0.20 -2.00 0.00 0.00 174.74 170.83 1b2i s GLY 34 N -3.49 1.72 -0.59 -1.38 0.00 -1.26 -4.61 107.32 97.71 1b2i s GLY 34 Ca 0.67 -1.04 -0.02 0.00 0.00 0.00 0.00 44.72 44.33 1b2i s GLY 34 CO 0.58 -0.34 0.53 -1.72 0.00 0.00 0.00 173.10 172.14 1b2i n TYR 36 N -3.70 -1.66 -4.10 1.90 4.01 -1.26 -5.04 117.16 107.31 1b2i n TYR 36 Ca 0.13 0.60 -0.35 0.00 -0.16 0.00 0.00 57.90 58.13 1b2i n TYR 36 Cb 0.60 -3.38 -0.11 0.00 -0.31 0.00 0.00 39.34 36.13 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 -3.16 4.29 0.65 -0.72 1.01 -1.26 -4.82 121.20 117.19 1b2i s ILE 37 Ca 0.18 -0.20 0.35 0.00 0.00 0.00 0.00 60.65 60.98 1b2i s ILE 37 Cb -0.02 -2.93 0.36 0.00 0.01 0.00 0.00 42.46 39.88 1b2i s ILE 37 CO 0.47 0.44 2.11 1.55 0.00 0.00 0.00 174.94 179.51 1b2i h PRO 38 N 7.08 0.00 0.00 2.79 0.13 -1.93 -0.87 132.00 139.21 1b2i h PRO 38 Ca -0.35 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.78 1b2i h PRO 38 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 1b2i h PRO 38 CO 0.64 0.00 0.00 0.43 -0.23 0.00 0.00 178.00 178.84 1b2i n SER 39 N -3.15 0.55 -0.69 1.44 7.64 -1.26 -0.88 113.62 117.27 1b2i n SER 39 Ca -0.01 0.73 0.08 0.00 1.01 0.00 0.00 58.87 60.68 1b2i n SER 39 Cb 0.27 -0.81 0.08 0.00 -1.01 0.00 0.00 64.21 62.74 1b2i n SER 39 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 1b2i n LYS 40 N -2.21 1.40 -4.02 1.43 4.01 -0.33 -4.92 118.16 113.53 1b2i n LYS 40 Ca -0.01 -1.54 -0.31 0.00 -0.51 0.00 0.00 58.31 55.94 1b2i n LYS 40 Cb 0.07 -1.33 -0.15 0.00 -0.51 0.00 0.00 35.03 33.11 1b2i n LYS 40 CO 0.00 0.00 0.00 -0.06 -1.11 0.00 0.00 177.40 176.23 1b2i s PHE 41 N -1.38 2.74 -1.41 2.13 0.08 -0.06 -4.88 117.98 115.20 1b2i s PHE 41 Ca 0.20 -1.90 0.24 0.00 0.12 0.00 0.00 56.93 55.59 1b2i s PHE 41 Cb 0.14 -1.75 1.18 0.00 -0.57 0.00 0.00 43.02 42.02 1b2i s PHE 41 CO 0.21 -0.81 1.78 -0.35 -0.10 0.00 0.00 175.22 175.95 1b2i n PRO 42 N 4.58 0.32 -2.30 0.24 -0.04 -1.26 -4.85 135.00 131.69 1b2i n PRO 42 Ca -0.14 0.07 -0.34 0.00 -0.04 0.00 0.00 63.50 63.04 1b2i n PRO 42 Cb 0.45 -1.50 -0.01 0.00 -0.04 0.00 0.00 33.50 32.40 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 -2.59 5.95 -1.27 3.54 3.84 -1.26 -4.94 114.94 118.22 1b2i s ASN 43 Ca 0.22 1.98 -0.10 0.00 0.21 0.00 0.00 52.86 55.17 1b2i s ASN 43 Cb 0.16 -2.56 0.17 0.00 -0.55 0.00 0.00 41.25 38.47 1b2i s ASN 43 CO 0.36 -1.05 1.78 1.17 -2.79 0.00 0.00 177.10 176.57 1b2i n LYS 44 N -1.39 3.57 0.00 0.43 0.00 -1.26 -4.65 118.16 114.85 1b2i n LYS 44 Ca 0.10 -3.60 0.00 0.00 0.00 0.00 0.00 58.31 54.81 1b2i n LYS 44 Cb 0.52 -2.95 0.00 0.00 0.00 0.00 0.00 35.03 32.60 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 4.27 0.00 -4.68 3.14 6.94 -1.26 -5.01 115.26 118.66 1b2i n ASN 45 Ca 0.39 0.00 -0.36 0.00 -0.02 0.00 0.00 54.58 54.59 1b2i n ASN 45 Cb 0.38 0.00 0.08 0.00 -2.36 0.00 0.00 39.78 37.87 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 4.92 0.00 -4.53 7.99 -1.26 -4.94 117.00 119.18 1b2i n LEU 46 Ca 0.00 0.76 0.00 0.00 -0.01 0.00 0.00 56.01 56.76 1b2i n LEU 46 Cb 0.00 -1.49 0.00 0.00 -0.11 0.00 0.00 43.42 41.82 1b2i n LEU 46 CO 0.00 -1.46 0.00 1.17 -1.51 0.00 0.00 177.39 175.59 1b2i n LYS 47 N -1.91 0.37 0.00 3.23 3.00 -1.26 -4.95 118.16 116.64 1b2i n LYS 47 Ca 0.15 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.46 1b2i n LYS 47 Cb 0.49 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.52 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 -0.05 1.64 5.02 -1.26 -4.09 118.16 119.42 1b2i n LYS 48 Ca 0.00 0.00 0.01 0.00 -2.02 0.00 0.00 58.31 56.30 1b2i n LYS 48 Cb 0.00 -0.17 0.01 0.00 -0.02 0.00 0.00 35.03 34.86 1b2i n LYS 48 CO 0.00 0.00 0.00 0.27 -0.52 0.00 0.00 177.40 177.15 1b2i n ASN 49 N 0.00 1.08 -4.77 4.39 6.94 -1.26 -0.35 115.26 121.29 1b2i n ASN 49 Ca 0.00 -1.72 -0.38 0.00 -0.02 0.00 0.00 54.58 52.46 1b2i n ASN 49 Cb 0.00 -0.06 -0.01 0.00 -2.36 0.00 0.00 39.78 37.35 1b2i n ASN 49 CO 0.00 0.00 0.00 -0.31 -1.03 0.00 0.00 177.26 175.92 1b2i s TYR 50 N -0.71 2.94 0.16 -2.53 2.02 -1.26 -4.53 117.35 113.43 1b2i s TYR 50 Ca 0.03 1.53 -0.32 0.00 -0.37 0.00 0.00 57.07 57.94 1b2i s TYR 50 Cb 0.03 -3.42 -0.10 0.00 -0.40 0.00 0.00 41.96 38.06 1b2i s TYR 50 CO 0.00 -1.52 1.62 0.00 -1.57 0.00 0.00 175.55 174.08 1b2i n ARG 52 N 4.22 2.23 -2.91 0.00 5.12 0.19 -4.68 116.66 120.83 1b2i n ARG 52 Ca 0.15 0.00 -0.13 0.00 -1.93 0.00 0.00 57.85 55.93 1b2i n ARG 52 Cb 0.38 0.00 0.02 0.00 -1.16 0.00 0.00 32.46 31.70 1b2i n ARG 52 CO 0.00 0.00 0.00 -1.71 -1.93 0.00 0.00 177.63 173.99 1b2i n ASN 53 N -0.79 -1.51 -0.27 0.55 2.85 -1.26 -0.49 115.26 114.34 1b2i n ASN 53 Ca 0.00 -3.24 0.05 0.00 -0.11 0.00 0.00 54.58 51.29 1b2i n ASN 53 Cb 0.00 0.95 0.20 0.00 1.24 0.00 0.00 39.78 42.17 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 3.57 0.54 -0.09 1.20 0.11 -1.94 0.25 132.00 135.64 1b2i h PRO 54 Ca -0.05 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 66.03 1b2i h PRO 54 Cb 1.01 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 32.00 1b2i h PRO 54 CO 0.33 0.35 0.00 -0.40 -0.21 0.00 0.00 178.00 178.08 1b2i n ASP 55 N -4.92 2.63 -3.72 -2.05 5.75 -1.26 -4.99 116.55 107.99 1b2i n ASP 55 Ca 0.15 -1.86 -0.25 0.00 -0.01 0.00 0.00 54.79 52.82 1b2i n ASP 55 Cb 0.40 -0.04 0.01 0.00 -1.03 0.00 0.00 41.12 40.46 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 1.03 -1.30 -0.87 0.11 0.00 0.07 -5.00 116.66 110.71 1b2i n ARG 56 Ca 0.16 0.74 -0.29 0.00 -0.00 0.00 0.00 57.85 58.46 1b2i n ARG 56 Cb 0.53 -2.98 0.20 0.00 -0.00 0.00 0.00 32.46 30.21 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 -5.12 0.07 0.11 2.89 2.56 -1.26 -4.97 118.70 112.99 1b2i s GLU 57 Ca 0.11 0.82 -0.28 0.00 0.00 0.00 0.00 54.97 55.62 1b2i s GLU 57 Cb -0.05 -1.67 -0.08 0.00 2.00 0.00 0.00 34.13 34.32 1b2i s GLU 57 CO 0.88 -3.05 1.62 1.25 -0.56 0.00 0.00 175.26 175.40 1b2i h LEU 58 N -2.14 -0.90 -9.45 2.70 5.85 -1.94 -3.41 115.31 106.01 1b2i h LEU 58 Ca -0.55 0.11 -0.67 0.00 0.84 0.00 0.00 57.88 57.61 1b2i h LEU 58 Cb 1.32 0.35 -0.12 0.00 0.37 0.00 0.00 40.66 42.57 1b2i h LEU 58 CO 0.52 -0.40 -0.59 -0.60 -0.34 0.00 0.00 178.44 177.03 1b2i s ARG 59 N -6.02 3.03 0.34 1.25 6.06 -1.26 -3.10 118.95 119.25 1b2i s ARG 59 Ca -0.16 -0.45 -0.28 0.00 -2.50 0.00 0.00 55.73 52.35 1b2i s ARG 59 Cb 0.08 -2.84 -0.10 0.00 0.06 0.00 0.00 34.95 32.16 1b2i s ARG 59 CO 0.65 0.67 1.22 -1.25 -2.50 0.00 0.00 175.30 174.09 1b2i s PRO 61 N -1.37 4.33 0.39 5.12 0.04 -1.19 -4.76 135.00 137.56 1b2i s PRO 61 Ca 0.18 2.02 0.04 0.00 0.04 0.00 0.00 61.00 63.29 1b2i s PRO 61 Cb -0.12 -2.99 -0.05 0.00 0.04 0.00 0.00 34.50 31.39 1b2i s PRO 61 CO 0.09 -0.14 0.07 1.67 0.04 0.00 0.00 177.00 178.72 1b2i s TRP 62 N -1.22 1.96 0.22 0.56 1.48 0.36 -0.16 118.94 122.14 1b2i s TRP 62 Ca 0.50 -1.03 -0.19 0.00 -1.06 0.00 0.00 56.10 54.32 1b2i s TRP 62 Cb -0.36 -1.35 0.03 0.00 -1.16 0.00 0.00 33.47 30.63 1b2i s TRP 62 CO 0.46 -0.01 0.60 0.00 -4.06 0.00 0.00 176.95 173.95 1b2i s PHE 64 N -3.88 3.14 0.55 0.00 0.08 -1.26 -1.57 117.98 115.04 1b2i s PHE 64 Ca 0.09 1.52 0.08 0.00 0.12 0.00 0.00 56.93 58.75 1b2i s PHE 64 Cb -0.03 -2.95 0.06 0.00 -0.57 0.00 0.00 43.02 39.54 1b2i s PHE 64 CO -0.00 -0.76 0.65 0.95 -0.10 0.00 0.00 175.22 175.96 1b2i s THR 65 N -2.37 2.12 -1.53 0.64 -4.23 0.02 -0.40 115.64 109.90 1b2i s THR 65 Ca 0.63 -1.14 0.28 0.00 -1.18 0.00 0.00 61.69 60.28 1b2i s THR 65 Cb -0.14 -2.26 0.38 0.00 1.34 0.00 0.00 72.50 71.82 1b2i s THR 65 CO 0.30 0.00 1.81 0.35 -0.54 0.00 0.00 174.62 176.54 1b2i n THR 66 N -2.05 0.00 -3.10 3.99 -2.24 -1.18 -4.31 114.28 105.38 1b2i n THR 66 Ca 0.10 -0.05 -0.40 0.00 -2.27 0.00 0.00 64.05 61.43 1b2i n THR 66 Cb 0.62 -0.08 -0.06 0.00 -2.10 0.00 0.00 70.33 68.71 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 -2.58 6.74 0.00 3.42 2.15 -1.26 -4.63 116.67 120.51 1b2i s ASP 67 Ca 0.26 0.90 0.00 0.00 0.43 0.00 0.00 52.55 54.13 1b2i s ASP 67 Cb 0.20 -2.36 0.00 0.00 -0.30 0.00 0.00 42.92 40.46 1b2i s ASP 67 CO 0.50 -0.25 0.51 -2.65 -0.17 0.00 0.00 175.17 173.11 1b2i n PRO 68 N 4.85 0.00 -0.04 4.34 -0.02 -1.26 -2.68 135.00 140.19 1b2i n PRO 68 Ca -0.01 0.10 -0.06 0.00 -2.02 0.00 0.00 63.50 61.51 1b2i n PRO 68 Cb 0.50 -1.53 -0.03 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 -1.01 2.14 -4.49 2.55 5.03 -1.26 -4.85 115.26 113.37 1b2i n ASN 69 Ca 0.00 0.02 -0.43 0.00 0.87 0.00 0.00 54.58 55.04 1b2i n ASN 69 Cb 0.03 -0.16 -0.02 0.00 -1.02 0.00 0.00 39.78 38.61 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 -2.14 3.67 0.00 3.52 2.47 -1.09 -4.89 119.74 121.28 1b2i s LYS 70 Ca -0.10 -1.66 0.00 0.00 -1.56 0.00 0.00 55.97 52.66 1b2i s LYS 70 Cb 0.03 -5.10 0.00 0.00 -1.46 0.00 0.00 37.83 31.30 1b2i s LYS 70 CO 0.15 -1.94 0.30 -2.13 0.16 0.00 0.00 175.35 171.89 1b2i n ARG 71 N 7.29 0.00 -3.81 4.03 0.63 -1.26 -3.74 116.66 119.80 1b2i n ARG 71 Ca 0.29 0.09 -0.22 0.00 -0.92 0.00 0.00 57.85 57.09 1b2i n ARG 71 Cb 0.49 -0.80 -0.02 0.00 0.45 0.00 0.00 32.46 32.58 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 -0.59 3.47 -0.19 -0.14 1.48 -1.26 -0.80 118.94 120.90 1b2i s TRP 72 Ca 0.00 0.09 -0.28 0.00 -1.06 0.00 0.00 56.10 54.85 1b2i s TRP 72 Cb 0.00 -1.67 0.10 0.00 -1.16 0.00 0.00 33.47 30.75 1b2i s TRP 72 CO 0.00 0.36 0.89 -2.00 -4.06 0.00 0.00 176.95 172.14 1b2i s GLU 73 N -4.03 0.71 0.53 3.25 2.12 -0.61 -4.88 118.70 115.79 1b2i s GLU 73 Ca 0.36 0.44 -0.20 0.00 0.36 0.00 0.00 54.97 55.93 1b2i s GLU 73 Cb -0.09 0.34 -0.06 0.00 0.26 0.00 0.00 34.13 34.58 1b2i s GLU 73 CO 0.31 -0.17 1.13 -0.51 -0.54 0.00 0.00 175.26 175.48 1b2i s LEU 74 N -0.49 3.78 -0.15 2.70 1.43 -1.26 -1.67 118.68 123.02 1b2i s LEU 74 Ca -0.02 2.18 -0.05 0.00 -1.03 0.00 0.00 54.13 55.21 1b2i s LEU 74 Cb -0.02 -4.55 -0.03 0.00 0.03 0.00 0.00 46.19 41.62 1b2i s LEU 74 CO 0.01 -1.17 0.02 0.00 0.23 0.00 0.00 176.35 175.44 1b2i s ASP 76 N 0.08 6.80 0.26 0.00 2.15 -1.22 -4.51 116.67 120.22 1b2i s ASP 76 Ca 0.03 -2.36 -0.30 0.00 0.43 0.00 0.00 52.55 50.35 1b2i s ASP 76 Cb -0.13 -2.44 -0.09 0.00 -0.30 0.00 0.00 42.92 39.96 1b2i s ASP 76 CO 0.02 -1.01 1.10 -0.63 -0.17 0.00 0.00 175.17 174.48 1b2i s ILE 77 N 2.72 3.56 -0.03 4.11 -1.09 -1.26 -4.94 121.20 124.26 1b2i s ILE 77 Ca 0.40 1.51 -0.38 0.00 -2.23 0.00 0.00 60.65 59.96 1b2i s ILE 77 Cb -0.03 -3.96 -0.16 0.00 -1.58 0.00 0.00 42.46 36.73 1b2i s ILE 77 CO -0.04 0.34 1.49 -2.65 -1.23 0.00 0.00 174.94 172.84 1b2i n PRO 78 N 1.49 1.22 -2.56 2.79 -0.02 -1.26 -4.80 135.00 131.86 1b2i n PRO 78 Ca -0.00 0.44 -0.41 0.00 -2.02 0.00 0.00 63.50 61.51 1b2i n PRO 78 Cb 0.45 -2.11 -0.04 0.00 -0.02 0.00 0.00 33.50 31.78 1b2i n PRO 78 CO 0.00 0.00 0.00 1.03 1.98 0.00 0.00 175.50 178.51 1b2i s ARG 79 N 1.54 4.63 -1.38 -0.52 3.00 -1.26 -0.77 118.95 124.18 1b2i s ARG 79 Ca 0.89 1.67 -0.16 0.00 0.00 0.00 0.00 55.73 58.13 1b2i s ARG 79 Cb -0.97 -3.29 0.04 0.00 0.00 0.00 0.00 34.95 30.73 1b2i s ARG 79 CO 0.52 0.13 2.07 0.00 0.00 0.00 0.00 175.30 178.03