#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 -1.64 -3.68 1.09 3.41 -1.20 -4.92 113.62 106.68 1b2i n SER -3 Ca 0.00 0.44 -0.17 0.00 -0.26 0.00 0.00 58.87 58.88 1b2i n SER -3 Cb 0.00 1.76 -0.16 0.00 -0.26 0.00 0.00 64.21 65.55 1b2i n SER -3 CO 0.00 0.00 0.00 -1.83 -0.16 0.00 0.00 175.04 173.05 1b2i s GLU -2 N -1.54 0.03 -0.05 4.33 -1.05 -1.26 -5.02 118.70 114.14 1b2i s GLU -2 Ca 0.00 0.51 0.21 0.00 -0.15 0.00 0.00 54.97 55.53 1b2i s GLU -2 Cb 0.00 -0.28 -0.27 0.00 -0.44 0.00 0.00 34.13 33.13 1b2i s GLU -2 CO 0.00 -0.29 0.44 0.39 0.95 0.00 0.00 175.26 176.76 1b2i n GLU -1 N 5.13 0.66 -4.66 -4.83 -0.58 -1.26 -3.52 120.64 111.57 1b2i n GLU -1 Ca -0.08 -0.09 -0.25 0.00 -0.42 0.00 0.00 57.16 56.32 1b2i n GLU -1 Cb 0.50 -1.57 -0.14 0.00 -0.57 0.00 0.00 31.44 29.66 1b2i n GLU -1 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1b2i s MET 2 N -0.98 1.35 0.44 0.00 -1.94 -0.48 -4.73 119.30 112.96 1b2i s MET 2 Ca 0.07 -1.64 0.29 0.00 -1.71 0.00 0.00 55.69 52.70 1b2i s MET 2 Cb -0.08 -0.94 1.09 0.00 2.01 0.00 0.00 34.83 36.90 1b2i s MET 2 CO 0.01 0.07 1.85 0.45 -0.01 0.00 0.00 175.02 177.39 1b2i h HIS 3 N 2.50 0.00 0.00 -0.03 3.86 -1.93 -0.24 115.15 119.30 1b2i h HIS 3 Ca -0.38 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 58.83 1b2i h HIS 3 Cb 1.22 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.69 1b2i h HIS 3 CO 0.67 0.00 0.00 0.41 0.86 0.00 0.00 177.93 179.87 1b2i n GLY 4 N 0.28 -1.39 0.16 2.45 0.00 -1.26 -4.91 105.19 100.52 1b2i n GLY 4 Ca 0.02 0.52 0.11 0.00 0.00 0.00 0.00 46.02 46.68 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 1.09 -3.67 1.61 3.41 -1.26 -4.68 113.62 110.13 1b2i n SER 5 Ca 0.00 -0.88 -0.30 0.00 -0.26 0.00 0.00 58.87 57.43 1b2i n SER 5 Cb 0.00 0.49 0.04 0.00 -0.26 0.00 0.00 64.21 64.48 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 1.45 -0.95 0.43 5.00 0.00 -1.26 -3.29 105.19 106.57 1b2i n GLY 6 Ca 0.07 0.44 -0.18 0.00 0.00 0.00 0.00 46.02 46.35 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 -1.84 -0.96 0.00 1.61 4.22 -1.94 -3.18 114.58 112.48 1b2i h GLU 7 Ca -0.66 0.07 -0.08 0.00 0.08 0.00 0.00 59.36 58.77 1b2i h GLU 7 Cb 1.36 0.22 -0.01 0.00 0.50 0.00 0.00 28.75 30.81 1b2i h GLU 7 CO 0.49 -0.64 -0.61 -0.97 -2.18 0.00 0.00 179.01 175.10 1b2i h ASN 8 N -1.00 0.00 -0.69 1.04 -1.24 -1.95 -3.39 115.58 108.36 1b2i h ASN 8 Ca -0.08 0.00 -0.70 0.00 0.71 0.00 0.00 56.30 56.22 1b2i h ASN 8 Cb 0.80 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.85 1b2i h ASN 8 CO 0.09 0.34 0.64 0.00 -1.29 0.00 0.00 177.43 177.22 1b2i n TYR 9 N -3.07 1.36 -3.10 0.67 9.36 -1.20 -4.91 117.16 116.26 1b2i n TYR 9 Ca 0.00 0.89 -0.21 0.00 3.32 0.00 0.00 57.90 61.90 1b2i n TYR 9 Cb 0.69 -1.82 -0.04 0.00 -0.63 0.00 0.00 39.34 37.53 1b2i n TYR 9 CO 0.00 0.00 0.00 -0.25 0.22 0.00 0.00 176.86 176.83 1b2i n ASP 10 N 3.69 -0.43 0.00 2.98 9.92 -1.26 -4.52 116.55 126.93 1b2i n ASP 10 Ca 0.28 -2.82 0.00 0.00 -0.53 0.00 0.00 54.79 51.72 1b2i n ASP 10 Cb -0.05 -0.14 0.00 0.00 -0.64 0.00 0.00 41.12 40.29 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 1.43 1.55 0.00 0.44 0.00 -1.23 0.99 105.19 108.37 1b2i n GLY 11 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.21 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 -3.10 1.61 4.76 -1.26 0.11 118.16 120.27 1b2i n LYS 12 Ca 0.00 0.00 -0.39 0.00 -2.87 0.00 0.00 58.31 55.05 1b2i n LYS 12 Cb 0.00 0.00 -0.06 0.00 -1.84 0.00 0.00 35.03 33.13 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 0.00 4.70 -0.32 -0.18 1.09 -1.26 -4.93 121.20 120.30 1b2i s ILE 13 Ca 0.00 1.45 0.17 0.00 -1.10 0.00 0.00 60.65 61.17 1b2i s ILE 13 Cb 0.00 -4.02 0.45 0.00 -1.06 0.00 0.00 42.46 37.83 1b2i s ILE 13 CO 0.00 0.45 1.17 -0.24 -0.10 0.00 0.00 174.94 176.22 1b2i n SER 14 N 2.31 0.30 -4.20 3.58 2.88 -1.26 -3.17 113.62 114.06 1b2i n SER 14 Ca -0.06 -2.40 -0.33 0.00 -1.33 0.00 0.00 58.87 54.75 1b2i n SER 14 Cb 0.50 0.01 -0.15 0.00 -0.75 0.00 0.00 64.21 63.81 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 3.13 0.04 -1.46 3.01 -1.26 -0.74 119.74 120.37 1b2i s LYS 15 Ca 0.23 -0.77 -0.30 0.00 -1.01 0.00 0.00 55.97 54.12 1b2i s LYS 15 Cb 0.41 -2.66 -0.06 0.00 -1.01 0.00 0.00 37.83 34.51 1b2i s LYS 15 CO -0.04 -0.12 1.33 0.95 0.51 0.00 0.00 175.35 177.98 1b2i s THR 16 N 1.14 3.75 0.54 2.17 -4.23 0.35 -1.98 115.64 117.39 1b2i s THR 16 Ca 0.01 1.20 0.40 0.00 -1.18 0.00 0.00 61.69 62.11 1b2i s THR 16 Cb -0.14 -3.77 0.60 0.00 1.34 0.00 0.00 72.50 70.53 1b2i s THR 16 CO -0.06 0.04 1.75 0.00 -0.54 0.00 0.00 174.62 175.81 1b2i h MET 17 N 7.30 0.01 -0.10 3.99 -0.00 -0.67 -0.33 114.93 125.13 1b2i h MET 17 Ca -0.39 -0.00 -0.14 0.00 -0.00 0.00 0.00 59.70 59.17 1b2i h MET 17 Cb 1.19 -0.00 -0.23 0.00 -0.00 0.00 0.00 31.60 32.56 1b2i h MET 17 CO 0.87 0.00 -0.80 -1.13 -0.00 0.00 0.00 176.91 175.86 1b2i n SER 18 N -4.13 1.67 0.00 -0.10 3.41 -1.26 -4.92 113.62 108.29 1b2i n SER 18 Ca 0.30 -2.96 0.00 0.00 -0.26 0.00 0.00 58.87 55.95 1b2i n SER 18 Cb 1.43 -0.42 0.00 0.00 -0.26 0.00 0.00 64.21 64.96 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 -0.38 -1.06 3.33 5.00 0.00 -0.13 -5.17 105.19 106.78 1b2i n GLY 19 Ca 0.15 0.57 -0.20 0.00 0.00 0.00 0.00 46.02 46.54 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 1.77 0.20 0.99 1.02 -1.25 -4.89 118.68 116.52 1b2i s LEU 20 Ca 0.00 -1.73 -0.30 0.00 0.02 0.00 0.00 54.13 52.12 1b2i s LEU 20 Cb 0.00 0.43 -0.09 0.00 0.02 0.00 0.00 46.19 46.55 1b2i s LEU 20 CO 0.00 -1.03 1.28 -0.70 0.02 0.00 0.00 176.35 175.91 1b2i s GLU 21 N -3.52 4.42 0.62 1.70 2.56 -1.26 -0.50 118.70 122.71 1b2i s GLU 21 Ca 0.37 2.01 -0.15 0.00 0.00 0.00 0.00 54.97 57.20 1b2i s GLU 21 Cb 0.02 -3.20 -0.02 0.00 2.00 0.00 0.00 34.13 32.93 1b2i s GLU 21 CO 0.25 -0.20 1.08 0.00 -0.56 0.00 0.00 175.26 175.82 1b2i s GLN 23 N -4.07 4.40 0.82 0.00 -0.44 0.58 -4.78 119.66 116.17 1b2i s GLN 23 Ca 0.65 0.75 -0.14 0.00 -2.50 0.00 0.00 55.36 54.13 1b2i s GLN 23 Cb -0.18 -3.43 0.05 0.00 -1.64 0.00 0.00 33.01 27.82 1b2i s GLN 23 CO 0.38 0.14 0.93 0.00 0.50 0.00 0.00 175.29 177.24 1b2i n ALA 24 N 3.57 -0.80 0.75 1.58 0.00 -1.26 -4.18 120.51 120.17 1b2i n ALA 24 Ca -0.04 -0.37 0.07 0.00 0.00 0.00 0.00 53.44 53.11 1b2i n ALA 24 Cb 0.51 -2.09 0.39 0.00 0.00 0.00 0.00 19.45 18.26 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 -3.21 0.00 -0.00 0.00 7.02 0.93 -4.67 117.44 117.51 1b2i n TRP 25 Ca 0.12 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.60 1b2i n TRP 25 Cb 0.51 -0.23 0.00 0.00 -2.42 0.00 0.00 31.31 29.16 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 -1.23 0.00 -3.83 -0.99 5.68 -1.26 -4.12 116.55 110.79 1b2i n ASP 26 Ca 0.08 0.00 -0.23 0.00 -0.50 0.00 0.00 54.79 54.14 1b2i n ASP 26 Cb 0.11 0.00 -0.17 0.00 -1.14 0.00 0.00 41.12 39.92 1b2i n ASP 26 CO 0.00 0.00 0.00 -0.55 -1.33 0.00 0.00 177.20 175.32 1b2i s SER 27 N -1.00 1.56 0.00 -1.12 0.15 -1.26 -4.73 113.70 107.29 1b2i s SER 27 Ca 0.00 -0.14 0.00 0.00 0.70 0.00 0.00 55.95 56.51 1b2i s SER 27 Cb 0.00 -0.53 0.00 0.00 -1.71 0.00 0.00 66.02 63.78 1b2i s SER 27 CO 0.00 -0.14 0.00 0.00 1.20 0.00 0.00 173.24 174.30 1b2i n GLN 28 N 4.81 0.00 0.00 5.44 0.00 -1.26 -5.06 117.38 121.30 1b2i n GLN 28 Ca -0.13 0.00 0.00 0.00 0.00 0.00 0.00 57.00 56.87 1b2i n GLN 28 Cb 0.50 0.00 0.00 0.00 0.00 0.00 0.00 30.24 30.74 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 -0.90 0.00 0.00 2.61 3.41 -1.26 -4.77 113.62 112.71 1b2i n SER 29 Ca 0.00 0.00 0.12 0.00 -0.26 0.00 0.00 58.87 58.73 1b2i n SER 29 Cb 0.00 0.00 0.52 0.00 -0.26 0.00 0.00 64.21 64.47 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 -0.51 0.00 -3.61 4.33 -0.02 -1.26 -4.92 135.00 129.01 1b2i n PRO 30 Ca 0.00 0.08 -0.12 0.00 -2.02 0.00 0.00 63.50 61.44 1b2i n PRO 30 Cb 0.00 -1.50 -0.07 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 -2.99 -0.58 -1.36 6.00 -3.43 -1.26 -5.04 115.29 106.62 1b2i s HIS 31 Ca 0.12 1.33 -0.16 0.00 -0.80 0.00 0.00 55.06 55.55 1b2i s HIS 31 Cb 0.16 0.35 0.04 0.00 -1.43 0.00 0.00 32.58 31.70 1b2i s HIS 31 CO 0.44 -0.33 2.02 0.00 -2.00 0.00 0.00 174.74 174.86 1b2i n ALA 32 N 2.02 4.57 -1.26 -1.38 0.00 -1.26 -4.67 120.51 118.53 1b2i n ALA 32 Ca -0.13 -3.82 -0.19 0.00 0.00 0.00 0.00 53.44 49.29 1b2i n ALA 32 Cb 0.56 -3.57 0.23 0.00 0.00 0.00 0.00 19.45 16.67 1b2i n ALA 32 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.50 175.11 1b2i n HIS 33 N 7.28 -3.89 -2.06 0.00 1.44 -1.26 -5.09 115.22 111.64 1b2i n HIS 33 Ca 0.51 -0.98 -0.25 0.00 -2.01 0.00 0.00 57.72 54.98 1b2i n HIS 33 Cb 0.42 -1.06 0.17 0.00 0.12 0.00 0.00 29.99 29.64 1b2i n HIS 33 CO 0.00 0.00 0.00 0.41 -2.81 0.00 0.00 176.34 173.94 1b2i n GLY 34 N -4.12 -0.86 2.62 -1.39 0.00 -1.26 -4.63 105.19 95.55 1b2i n GLY 34 Ca 0.15 -1.80 -0.10 0.00 0.00 0.00 0.00 46.02 44.26 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 -3.41 -1.53 -3.38 1.61 4.01 -1.26 -5.00 117.16 108.20 1b2i n TYR 36 Ca 0.15 0.59 -0.39 0.00 -0.16 0.00 0.00 57.90 58.09 1b2i n TYR 36 Cb 0.53 -3.77 -0.08 0.00 -0.31 0.00 0.00 39.34 35.71 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 -3.25 5.18 0.57 -0.72 1.01 -1.26 -4.84 121.20 117.89 1b2i s ILE 37 Ca 0.17 0.65 0.31 0.00 0.00 0.00 0.00 60.65 61.77 1b2i s ILE 37 Cb -0.02 -3.72 0.43 0.00 0.01 0.00 0.00 42.46 39.16 1b2i s ILE 37 CO 0.48 0.19 1.81 -0.65 0.00 0.00 0.00 174.94 176.77 1b2i h PRO 38 N 7.83 0.00 0.00 2.79 0.11 -1.93 -0.65 132.00 140.15 1b2i h PRO 38 Ca -0.33 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.78 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 0.68 0.00 0.00 0.77 -0.21 0.00 0.00 178.00 179.24 1b2i h SER 39 N 0.00 0.00 -0.21 -2.05 0.02 -1.93 -0.31 113.55 109.07 1b2i h SER 39 Ca 0.35 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.30 1b2i h SER 39 Cb 1.67 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.21 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 -2.55 1.86 -3.94 3.45 5.02 -0.25 -4.91 118.16 116.84 1b2i n LYS 40 Ca -0.02 -1.79 -0.30 0.00 -2.02 0.00 0.00 58.31 54.18 1b2i n LYS 40 Cb 0.05 -1.34 -0.16 0.00 -0.02 0.00 0.00 35.03 33.56 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 -1.21 2.35 -1.48 2.13 0.08 -0.13 -4.88 117.98 114.84 1b2i s PHE 41 Ca 0.25 -1.70 0.25 0.00 0.12 0.00 0.00 56.93 55.84 1b2i s PHE 41 Cb 0.15 -1.57 1.26 0.00 -0.57 0.00 0.00 43.02 42.29 1b2i s PHE 41 CO 0.21 -0.76 1.82 -0.35 -0.10 0.00 0.00 175.22 176.04 1b2i n PRO 42 N 4.69 0.38 -1.92 0.24 -0.04 -1.26 -4.87 135.00 132.22 1b2i n PRO 42 Ca -0.12 0.05 -0.33 0.00 -0.04 0.00 0.00 63.50 63.06 1b2i n PRO 42 Cb 0.44 -1.50 0.03 0.00 -0.04 0.00 0.00 33.50 32.43 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 -2.52 5.39 -1.30 3.54 3.84 -1.26 -4.92 114.94 117.70 1b2i s ASN 43 Ca 0.24 1.98 -0.06 0.00 0.21 0.00 0.00 52.86 55.23 1b2i s ASN 43 Cb 0.16 -2.55 0.14 0.00 -0.55 0.00 0.00 41.25 38.45 1b2i s ASN 43 CO 0.37 -1.44 2.26 1.17 -2.79 0.00 0.00 177.10 176.66 1b2i n LYS 44 N -2.13 4.47 0.00 0.43 0.00 -1.26 -4.63 118.16 115.04 1b2i n LYS 44 Ca 0.10 -3.55 0.00 0.00 0.00 0.00 0.00 58.31 54.86 1b2i n LYS 44 Cb 0.52 -2.67 0.00 0.00 0.00 0.00 0.00 35.03 32.88 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 2.00 0.00 -4.39 3.14 6.94 -1.26 -5.00 115.26 116.69 1b2i n ASN 45 Ca 0.57 0.00 -0.30 0.00 -0.02 0.00 0.00 54.58 54.83 1b2i n ASN 45 Cb 0.27 0.00 0.21 0.00 -2.36 0.00 0.00 39.78 37.90 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 -1.53 0.00 -4.53 7.99 -1.26 -4.96 117.00 112.71 1b2i n LEU 46 Ca 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 56.01 55.91 1b2i n LEU 46 Cb 0.00 -1.14 0.00 0.00 -0.11 0.00 0.00 43.42 42.17 1b2i n LEU 46 CO 0.00 -3.19 0.00 1.17 -1.51 0.00 0.00 177.39 173.86 1b2i n LYS 47 N -3.50 0.00 0.00 3.23 4.81 -1.26 -5.03 118.16 116.41 1b2i n LYS 47 Ca 0.03 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.47 1b2i n LYS 47 Cb 0.57 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.62 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 -4.05 118.16 119.25 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 -0.05 -0.02 0.00 -1.84 0.00 0.00 35.03 33.11 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 0.24 -4.59 4.39 6.94 -1.26 -0.05 115.26 120.93 1b2i n ASN 49 Ca 0.00 -0.62 -0.53 0.00 -0.02 0.00 0.00 54.58 53.41 1b2i n ASN 49 Cb 0.00 0.97 -0.06 0.00 -2.36 0.00 0.00 39.78 38.33 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 -1.06 1.47 -1.73 -2.53 4.01 -1.26 -4.79 117.16 111.27 1b2i n TYR 50 Ca 0.01 0.68 -0.38 0.00 -0.16 0.00 0.00 57.90 58.04 1b2i n TYR 50 Cb 0.07 -2.32 0.04 0.00 -0.31 0.00 0.00 39.34 36.82 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 -1.05 0.66 -3.03 0.00 5.12 0.03 -4.56 116.66 113.83 1b2i n ARG 52 Ca 0.11 0.00 -0.16 0.00 -1.93 0.00 0.00 57.85 55.87 1b2i n ARG 52 Cb 0.45 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.75 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 -1.66 -0.50 -0.02 0.55 2.85 -1.26 -0.59 115.26 114.63 1b2i n ASN 53 Ca 0.00 -3.16 0.14 0.00 -0.11 0.00 0.00 54.58 51.45 1b2i n ASN 53 Cb 0.00 0.29 0.57 0.00 1.24 0.00 0.00 39.78 41.88 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 3.30 0.23 -0.02 1.20 0.11 -1.93 0.80 132.00 135.70 1b2i h PRO 54 Ca 0.02 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 66.11 1b2i h PRO 54 Cb 0.99 -0.05 0.00 0.00 0.11 0.00 0.00 31.00 32.05 1b2i h PRO 54 CO 0.38 0.16 -0.15 -0.40 -0.21 0.00 0.00 178.00 177.78 1b2i n ASP 55 N -4.45 2.26 -3.54 -2.05 5.75 -1.26 -5.00 116.55 108.26 1b2i n ASP 55 Ca 0.08 -1.63 -0.25 0.00 -0.01 0.00 0.00 54.79 52.98 1b2i n ASP 55 Cb 0.41 0.18 0.04 0.00 -1.03 0.00 0.00 41.12 40.72 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 0.62 -1.45 -0.87 0.11 0.00 0.27 -5.02 116.66 110.32 1b2i n ARG 56 Ca 0.10 0.66 -0.29 0.00 -0.00 0.00 0.00 57.85 58.32 1b2i n ARG 56 Cb 0.44 -4.51 0.20 0.00 -0.00 0.00 0.00 32.46 28.58 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 -5.31 0.03 0.00 2.89 2.56 -1.26 -5.00 118.70 112.62 1b2i s GLU 57 Ca 0.40 0.79 0.00 0.00 0.00 0.00 0.00 54.97 56.16 1b2i s GLU 57 Cb -0.12 -1.67 0.00 0.00 2.00 0.00 0.00 34.13 34.34 1b2i s GLU 57 CO 0.83 -3.07 0.98 -0.11 -0.56 0.00 0.00 175.26 173.33 1b2i n LEU 58 N -4.45 0.00 -4.82 2.70 7.94 -1.26 -4.58 117.00 112.53 1b2i n LEU 58 Ca 0.05 0.98 -0.38 0.00 -1.11 0.00 0.00 56.01 55.55 1b2i n LEU 58 Cb 0.55 -0.48 -0.06 0.00 0.53 0.00 0.00 43.42 43.96 1b2i n LEU 58 CO 0.56 -0.48 0.27 -0.60 -1.11 0.00 0.00 177.39 176.04 1b2i s ARG 59 N -2.92 4.18 0.39 1.96 6.06 -1.26 -4.01 118.95 123.34 1b2i s ARG 59 Ca 0.00 0.71 -0.26 0.00 -2.50 0.00 0.00 55.73 53.68 1b2i s ARG 59 Cb 0.00 -3.18 -0.09 0.00 0.06 0.00 0.00 34.95 31.74 1b2i s ARG 59 CO 0.00 0.60 1.28 -1.25 -2.50 0.00 0.00 175.30 173.44 1b2i s PRO 61 N -1.27 4.03 0.39 5.12 0.04 -1.21 -4.73 135.00 137.37 1b2i s PRO 61 Ca 0.31 2.11 0.04 0.00 0.04 0.00 0.00 61.00 63.50 1b2i s PRO 61 Cb -0.19 -2.79 -0.03 0.00 0.04 0.00 0.00 34.50 31.53 1b2i s PRO 61 CO 0.19 -0.42 0.11 1.67 0.04 0.00 0.00 177.00 178.58 1b2i s TRP 62 N -1.27 1.82 0.25 0.56 1.48 0.25 -0.30 118.94 121.73 1b2i s TRP 62 Ca 0.56 -1.19 -0.20 0.00 -1.06 0.00 0.00 56.10 54.20 1b2i s TRP 62 Cb -0.37 -1.20 0.03 0.00 -1.16 0.00 0.00 33.47 30.77 1b2i s TRP 62 CO 0.48 -0.20 0.66 0.00 -4.06 0.00 0.00 176.95 173.83 1b2i s PHE 64 N -3.89 3.17 0.59 0.00 0.08 -1.26 -1.46 117.98 115.21 1b2i s PHE 64 Ca 0.10 1.62 0.01 0.00 0.12 0.00 0.00 56.93 58.77 1b2i s PHE 64 Cb -0.04 -3.08 0.05 0.00 -0.57 0.00 0.00 43.02 39.38 1b2i s PHE 64 CO 0.02 -0.66 0.82 0.95 -0.10 0.00 0.00 175.22 176.26 1b2i s THR 65 N -1.82 2.54 -1.28 0.64 -4.23 0.33 -0.31 115.64 111.51 1b2i s THR 65 Ca 0.62 -0.64 0.26 0.00 -1.18 0.00 0.00 61.69 60.75 1b2i s THR 65 Cb -0.19 -2.91 0.14 0.00 1.34 0.00 0.00 72.50 70.89 1b2i s THR 65 CO 0.23 0.00 1.54 0.35 -0.54 0.00 0.00 174.62 176.20 1b2i n THR 66 N -2.46 0.00 -2.56 3.99 -2.24 -1.17 -4.05 114.28 105.79 1b2i n THR 66 Ca 0.09 -0.04 -0.42 0.00 -2.27 0.00 0.00 64.05 61.41 1b2i n THR 66 Cb 0.60 0.21 -0.03 0.00 -2.10 0.00 0.00 70.33 69.01 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 -2.80 7.14 0.00 3.42 2.15 -1.26 -4.68 116.67 120.64 1b2i s ASP 67 Ca 0.17 1.69 0.00 0.00 0.43 0.00 0.00 52.55 54.84 1b2i s ASP 67 Cb 0.18 -2.56 0.00 0.00 -0.30 0.00 0.00 42.92 40.25 1b2i s ASP 67 CO 0.61 -0.52 0.58 -2.65 -0.17 0.00 0.00 175.17 173.02 1b2i n PRO 68 N 5.09 0.00 -0.00 4.34 -0.02 -1.26 -2.13 135.00 141.01 1b2i n PRO 68 Ca 0.10 0.13 -0.00 0.00 -2.02 0.00 0.00 63.50 61.71 1b2i n PRO 68 Cb 0.47 -1.52 -0.00 0.00 -0.02 0.00 0.00 33.50 32.43 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 -1.08 4.89 -4.39 2.55 5.03 -1.26 -4.93 115.26 116.07 1b2i n ASN 69 Ca 0.00 0.00 -0.45 0.00 0.87 0.00 0.00 54.58 55.00 1b2i n ASN 69 Cb 0.02 0.71 -0.06 0.00 -1.02 0.00 0.00 39.78 39.43 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 -2.02 3.04 0.00 3.52 2.47 -0.91 -4.97 119.74 120.87 1b2i s LYS 70 Ca -0.00 -1.25 0.00 0.00 -1.56 0.00 0.00 55.97 53.15 1b2i s LYS 70 Cb 0.00 -4.18 0.00 0.00 -1.46 0.00 0.00 37.83 32.19 1b2i s LYS 70 CO 0.02 -1.26 0.06 -2.13 0.16 0.00 0.00 175.35 172.20 1b2i n ARG 71 N 5.79 0.00 -3.44 4.03 0.63 -1.26 -3.66 116.66 118.75 1b2i n ARG 71 Ca -0.10 0.00 -0.24 0.00 -0.92 0.00 0.00 57.85 56.59 1b2i n ARG 71 Cb 0.43 -0.54 -0.01 0.00 0.45 0.00 0.00 32.46 32.79 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 -0.13 3.50 -0.21 -0.14 1.48 -1.26 -0.51 118.94 121.66 1b2i s TRP 72 Ca 0.00 0.32 -0.27 0.00 -1.06 0.00 0.00 56.10 55.09 1b2i s TRP 72 Cb 0.00 -1.87 0.10 0.00 -1.16 0.00 0.00 33.47 30.55 1b2i s TRP 72 CO 0.00 0.16 0.90 -2.00 -4.06 0.00 0.00 176.95 171.94 1b2i s GLU 73 N -4.25 0.69 0.25 3.25 2.12 -0.54 -4.82 118.70 115.41 1b2i s GLU 73 Ca 0.39 0.53 -0.30 0.00 0.36 0.00 0.00 54.97 55.95 1b2i s GLU 73 Cb -0.10 0.33 -0.10 0.00 0.26 0.00 0.00 34.13 34.53 1b2i s GLU 73 CO 0.35 -0.14 1.36 -0.51 -0.54 0.00 0.00 175.26 175.78 1b2i s LEU 74 N -0.29 4.41 0.05 2.70 1.43 -1.26 -1.89 118.68 123.83 1b2i s LEU 74 Ca -0.01 2.58 -0.11 0.00 -1.03 0.00 0.00 54.13 55.56 1b2i s LEU 74 Cb -0.03 -3.63 -0.06 0.00 0.03 0.00 0.00 46.19 42.51 1b2i s LEU 74 CO -0.00 -0.59 0.39 0.00 0.23 0.00 0.00 176.35 176.38 1b2i s ASP 76 N -1.55 6.25 -0.11 0.00 2.15 -0.84 -4.52 116.67 118.05 1b2i s ASP 76 Ca 0.30 -0.67 -0.02 0.00 0.43 0.00 0.00 52.55 52.59 1b2i s ASP 76 Cb -0.15 -2.29 -0.03 0.00 -0.30 0.00 0.00 42.92 40.16 1b2i s ASP 76 CO 0.16 -0.79 -0.04 -0.63 -0.17 0.00 0.00 175.17 173.70 1b2i s ILE 77 N 2.59 3.91 0.11 4.11 -1.09 -1.26 -4.83 121.20 124.74 1b2i s ILE 77 Ca 0.17 -0.38 -0.31 0.00 -2.23 0.00 0.00 60.65 57.90 1b2i s ILE 77 Cb -0.17 -2.66 -0.09 0.00 -1.58 0.00 0.00 42.46 37.97 1b2i s ILE 77 CO 0.15 0.55 1.50 -2.16 -1.23 0.00 0.00 174.94 173.74 1b2i s PRO 78 N -0.27 4.26 0.22 2.79 0.04 -1.26 -4.88 135.00 135.89 1b2i s PRO 78 Ca 0.05 2.21 -0.30 0.00 0.04 0.00 0.00 61.00 62.99 1b2i s PRO 78 Cb -0.13 -3.30 -0.09 0.00 0.04 0.00 0.00 34.50 31.03 1b2i s PRO 78 CO 0.02 -0.56 1.24 0.50 0.04 0.00 0.00 177.00 178.24 1b2i s ARG 79 N 1.48 4.46 -0.39 4.56 6.06 -1.26 -1.38 118.95 132.48 1b2i s ARG 79 Ca 0.68 1.97 -0.28 0.00 -2.50 0.00 0.00 55.73 55.60 1b2i s ARG 79 Cb -0.39 -3.20 -0.01 0.00 0.06 0.00 0.00 34.95 31.41 1b2i s ARG 79 CO 0.31 -0.12 1.68 0.00 -2.50 0.00 0.00 175.30 174.67