#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 0.53 -1.51 3.42 0.15 -1.26 -4.87 113.70 110.16 1b2i s SER -3 Ca 0.00 -1.03 -0.11 0.00 0.70 0.00 0.00 55.95 55.51 1b2i s SER -3 Cb 0.00 0.20 0.08 0.00 -1.71 0.00 0.00 66.02 64.59 1b2i s SER -3 CO 0.00 -0.60 0.85 -0.62 1.20 0.00 0.00 173.24 174.07 1b2i n GLU -2 N 0.07 -4.83 -0.05 5.44 -0.58 -1.26 -4.47 120.64 114.95 1b2i n GLU -2 Ca -0.13 0.55 0.03 0.00 -0.42 0.00 0.00 57.16 57.19 1b2i n GLU -2 Cb 0.61 -5.28 0.04 0.00 -0.57 0.00 0.00 31.44 26.24 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 -4.54 1.98 -3.73 3.49 2.13 -1.26 -3.40 120.64 115.31 1b2i n GLU -1 Ca -0.04 -1.68 -0.12 0.00 0.66 0.00 0.00 57.16 55.97 1b2i n GLU -1 Cb 0.56 -1.07 -0.12 0.00 0.27 0.00 0.00 31.44 31.09 1b2i n GLU -1 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1b2i n MET 2 N 3.69 0.51 0.11 0.00 2.81 -0.87 -4.66 117.12 118.70 1b2i n MET 2 Ca -0.20 -1.85 -0.18 0.00 -1.81 0.00 0.00 57.70 53.67 1b2i n MET 2 Cb 0.56 1.23 -0.13 0.00 -0.71 0.00 0.00 33.22 34.17 1b2i n MET 2 CO 0.00 0.00 0.00 0.45 1.51 0.00 0.00 175.97 177.93 1b2i h HIS 3 N 1.46 0.66 0.00 2.03 3.86 -1.96 -0.71 115.15 120.49 1b2i h HIS 3 Ca -0.15 -0.45 0.00 0.00 -1.16 0.00 0.00 60.37 58.61 1b2i h HIS 3 Cb 0.66 -0.04 0.00 0.00 1.06 0.00 0.00 27.41 29.09 1b2i h HIS 3 CO 0.00 1.33 0.00 0.41 0.86 0.00 0.00 177.93 180.53 1b2i n GLY 4 N 1.45 -0.03 0.01 2.45 0.00 -1.26 -4.92 105.19 102.90 1b2i n GLY 4 Ca -0.10 -0.01 -0.00 0.00 0.00 0.00 0.00 46.02 45.91 1b2i n GLY 4 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1b2i h SER 5 N 0.00 0.00 -0.80 1.61 4.64 -1.90 -3.39 113.55 113.71 1b2i h SER 5 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1b2i h SER 5 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1b2i h SER 5 CO 0.00 0.06 0.00 0.61 -0.87 0.00 0.00 176.83 176.63 1b2i n GLY 6 N 1.82 0.88 0.29 -0.77 0.00 -1.26 -3.67 105.19 102.48 1b2i n GLY 6 Ca -0.00 -0.68 0.12 0.00 0.00 0.00 0.00 46.02 45.46 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 0.00 0.00 -0.22 1.61 4.39 -1.97 -0.96 114.58 117.43 1b2i h GLU 7 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1b2i h GLU 7 Cb 0.27 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.92 1b2i h GLU 7 CO 0.00 0.00 0.00 -1.71 -1.16 0.00 0.00 179.01 176.14 1b2i n ASN 8 N -4.31 2.69 -4.62 1.42 5.15 -1.26 -4.87 115.26 109.45 1b2i n ASN 8 Ca -0.01 -2.10 -0.43 0.00 -0.60 0.00 0.00 54.58 51.44 1b2i n ASN 8 Cb 0.19 -0.19 -0.02 0.00 -0.53 0.00 0.00 39.78 39.23 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 -1.18 2.45 -0.15 1.20 5.04 -0.36 -4.80 117.35 119.54 1b2i s TYR 9 Ca 0.18 0.74 0.21 0.00 -2.44 0.00 0.00 57.07 55.76 1b2i s TYR 9 Cb 0.10 -4.00 0.42 0.00 0.35 0.00 0.00 41.96 38.84 1b2i s TYR 9 CO 0.10 -2.13 1.17 -0.40 -1.34 0.00 0.00 175.55 172.95 1b2i n ASP 10 N 8.12 0.79 0.00 4.32 5.75 -1.22 -4.65 116.55 129.66 1b2i n ASP 10 Ca 0.16 -2.03 0.00 0.00 -0.01 0.00 0.00 54.79 52.91 1b2i n ASP 10 Cb 0.46 -0.21 0.00 0.00 -1.03 0.00 0.00 41.12 40.34 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 -0.25 -0.32 0.00 6.12 0.00 -1.23 -5.01 105.19 104.50 1b2i n GLY 11 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 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 -2.70 1.61 4.76 -1.26 -4.97 118.16 115.60 1b2i n LYS 12 Ca 0.00 0.00 -0.42 0.00 -2.87 0.00 0.00 58.31 55.02 1b2i n LYS 12 Cb 0.00 -0.01 -0.04 0.00 -1.84 0.00 0.00 35.03 33.14 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 4.61 -0.29 -0.18 1.09 -1.26 -4.92 121.20 120.25 1b2i s ILE 13 Ca 0.00 2.02 0.20 0.00 -1.10 0.00 0.00 60.65 61.77 1b2i s ILE 13 Cb 0.00 -4.29 0.48 0.00 -1.06 0.00 0.00 42.46 37.59 1b2i s ILE 13 CO 0.00 0.24 1.03 -0.24 -0.10 0.00 0.00 174.94 175.87 1b2i n SER 14 N 3.30 1.65 -4.03 3.58 2.88 -1.26 -2.83 113.62 116.91 1b2i n SER 14 Ca 0.04 -2.44 -0.31 0.00 -1.33 0.00 0.00 58.87 54.83 1b2i n SER 14 Cb 0.50 -0.50 -0.15 0.00 -0.75 0.00 0.00 64.21 63.30 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 -3.46 2.09 -0.16 -1.46 3.01 -1.26 -0.40 119.74 118.10 1b2i s LYS 15 Ca 0.28 -1.19 -0.29 0.00 -1.01 0.00 0.00 55.97 53.76 1b2i s LYS 15 Cb 0.39 -2.76 -0.00 0.00 -1.01 0.00 0.00 37.83 34.45 1b2i s LYS 15 CO -0.00 -0.55 1.07 0.95 0.51 0.00 0.00 175.35 177.32 1b2i s THR 16 N 1.21 4.63 0.35 2.17 -4.23 -0.19 -2.95 115.64 116.63 1b2i s THR 16 Ca -0.07 1.94 0.19 0.00 -1.18 0.00 0.00 61.69 62.57 1b2i s THR 16 Cb -0.19 -4.25 0.34 0.00 1.34 0.00 0.00 72.50 69.74 1b2i s THR 16 CO -0.06 -0.09 1.53 1.15 -0.54 0.00 0.00 174.62 176.61 1b2i n MET 17 N 5.78 -0.06 -2.59 3.99 0.00 0.24 -1.11 117.12 123.37 1b2i n MET 17 Ca 0.11 1.34 -0.08 0.00 0.00 0.00 0.00 57.70 59.08 1b2i n MET 17 Cb 0.47 -2.40 0.04 0.00 0.00 0.00 0.00 33.22 31.33 1b2i n MET 17 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 175.97 174.84 1b2i n SER 18 N -5.20 2.58 0.00 3.17 3.41 -1.26 -4.98 113.62 111.34 1b2i n SER 18 Ca 0.36 -2.56 0.00 0.00 -0.26 0.00 0.00 58.87 56.41 1b2i n SER 18 Cb 1.22 -0.44 0.00 0.00 -0.26 0.00 0.00 64.21 64.73 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 -0.62 3.25 0.00 5.00 0.00 -0.27 -5.05 105.19 107.51 1b2i n GLY 19 Ca 0.18 -0.13 0.00 0.00 0.00 0.00 0.00 46.02 46.07 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 -4.77 0.99 4.32 -1.24 -4.88 117.00 111.41 1b2i n LEU 20 Ca 0.00 0.00 -0.39 0.00 -0.02 0.00 0.00 56.01 55.60 1b2i n LEU 20 Cb 0.00 0.00 -0.03 0.00 -1.62 0.00 0.00 43.42 41.77 1b2i n LEU 20 CO 0.00 0.00 0.82 -0.70 -1.22 0.00 0.00 177.39 176.29 1b2i s GLU 21 N -0.05 4.26 0.39 3.23 2.56 -1.26 -1.02 118.70 126.81 1b2i s GLU 21 Ca 0.00 1.80 -0.24 0.00 0.00 0.00 0.00 54.97 56.53 1b2i s GLU 21 Cb 0.00 -2.82 -0.09 0.00 2.00 0.00 0.00 34.13 33.22 1b2i s GLU 21 CO 0.00 -0.13 1.05 0.00 -0.56 0.00 0.00 175.26 175.62 1b2i s GLN 23 N -2.46 4.01 0.63 0.00 -0.44 0.43 -4.82 119.66 117.01 1b2i s GLN 23 Ca 0.57 0.29 -0.18 0.00 -2.50 0.00 0.00 55.36 53.54 1b2i s GLN 23 Cb -0.22 -3.30 -0.03 0.00 -1.64 0.00 0.00 33.01 27.82 1b2i s GLN 23 CO 0.28 0.51 1.10 0.00 0.50 0.00 0.00 175.29 177.68 1b2i n ALA 24 N 2.53 0.56 0.35 1.58 0.00 -1.26 -4.29 120.51 119.97 1b2i n ALA 24 Ca -0.13 -0.01 0.14 0.00 0.00 0.00 0.00 53.44 53.44 1b2i n ALA 24 Cb 0.52 -2.20 0.58 0.00 0.00 0.00 0.00 19.45 18.36 1b2i n ALA 24 CO 0.00 0.00 0.00 -1.49 0.00 0.00 0.00 177.50 176.01 1b2i h TRP 25 N 0.44 0.00 -0.09 0.00 4.06 -1.00 -3.45 115.95 115.92 1b2i h TRP 25 Ca -0.50 0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.45 1b2i h TRP 25 Cb 1.36 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 29.52 1b2i h TRP 25 CO 0.38 0.00 0.00 -3.47 -3.56 0.00 0.00 178.44 171.79 1b2i n ASP 26 N -2.54 0.00 -4.35 -3.49 -0.08 -1.26 -3.92 116.55 100.90 1b2i n ASP 26 Ca 0.01 0.00 -0.38 0.00 -1.51 0.00 0.00 54.79 52.91 1b2i n ASP 26 Cb 0.24 0.00 -0.12 0.00 2.34 0.00 0.00 41.12 43.58 1b2i n ASP 26 CO 0.00 0.00 0.00 -0.55 0.12 0.00 0.00 177.20 176.77 1b2i s SER 27 N -1.00 5.28 0.00 1.67 0.15 -1.26 -4.70 113.70 113.84 1b2i s SER 27 Ca 0.00 -0.77 0.00 0.00 0.70 0.00 0.00 55.95 55.88 1b2i s SER 27 Cb 0.00 -1.91 0.00 0.00 -1.71 0.00 0.00 66.02 62.40 1b2i s SER 27 CO 0.00 -0.23 0.00 0.00 1.20 0.00 0.00 173.24 174.21 1b2i n GLN 28 N 4.89 0.00 0.00 5.44 -0.00 -1.26 -5.04 117.38 121.41 1b2i n GLN 28 Ca -0.14 0.00 0.00 0.00 -0.00 0.00 0.00 57.00 56.86 1b2i n GLN 28 Cb 0.47 0.00 0.00 0.00 -0.00 0.00 0.00 30.24 30.71 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 -1.17 0.00 0.05 2.61 3.41 -1.26 -4.67 113.62 112.58 1b2i n SER 29 Ca 0.00 0.00 0.13 0.00 -0.26 0.00 0.00 58.87 58.74 1b2i n SER 29 Cb 0.00 0.00 0.50 0.00 -0.26 0.00 0.00 64.21 64.45 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 -0.24 0.12 -3.52 4.33 -0.02 -1.26 -4.91 135.00 129.51 1b2i n PRO 30 Ca 0.00 0.13 -0.09 0.00 -2.02 0.00 0.00 63.50 61.52 1b2i n PRO 30 Cb 0.00 -1.64 -0.02 0.00 -0.02 0.00 0.00 33.50 31.82 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 -3.06 -0.36 -1.30 6.00 2.46 -1.26 -5.06 115.29 112.71 1b2i s HIS 31 Ca 0.12 0.19 -0.16 0.00 0.47 0.00 0.00 55.06 55.68 1b2i s HIS 31 Cb 0.15 0.55 0.00 0.00 -0.13 0.00 0.00 32.58 33.16 1b2i s HIS 31 CO 0.53 -0.63 2.11 0.00 -2.47 0.00 0.00 174.74 174.28 1b2i n ALA 32 N -0.29 4.80 -1.13 1.58 0.00 -1.26 -4.52 120.51 119.69 1b2i n ALA 32 Ca -0.10 -3.75 -0.29 0.00 0.00 0.00 0.00 53.44 49.31 1b2i n ALA 32 Cb 0.62 -3.56 0.19 0.00 0.00 0.00 0.00 19.45 16.69 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 3.88 1.97 0.80 0.00 -3.43 -1.26 -5.05 115.29 112.19 1b2i s HIS 33 Ca 0.50 0.95 -0.13 0.00 -0.80 0.00 0.00 55.06 55.57 1b2i s HIS 33 Cb 0.13 -3.28 0.19 0.00 -1.43 0.00 0.00 32.58 28.19 1b2i s HIS 33 CO -0.03 -3.05 0.86 0.41 -2.00 0.00 0.00 174.74 170.94 1b2i n GLY 34 N -0.99 -2.09 2.74 -1.38 0.00 -1.26 -4.54 105.19 97.67 1b2i n GLY 34 Ca 0.05 -1.58 -0.12 0.00 0.00 0.00 0.00 46.02 44.37 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 -3.79 -1.58 -3.18 1.61 4.01 -1.26 -4.98 117.16 107.99 1b2i n TYR 36 Ca 0.11 0.67 -0.43 0.00 -0.16 0.00 0.00 57.90 58.09 1b2i n TYR 36 Cb 0.42 -4.21 -0.07 0.00 -0.31 0.00 0.00 39.34 35.17 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 -3.26 4.90 0.60 -0.72 1.01 -1.25 -4.65 121.20 117.84 1b2i s ILE 37 Ca 0.00 -0.27 0.29 0.00 0.00 0.00 0.00 60.65 60.67 1b2i s ILE 37 Cb -0.00 -4.21 0.37 0.00 0.01 0.00 0.00 42.46 38.63 1b2i s ILE 37 CO 0.52 -0.66 1.87 1.55 0.00 0.00 0.00 174.94 178.23 1b2i h PRO 38 N 8.90 0.00 0.00 2.79 0.13 -1.93 -0.02 132.00 141.87 1b2i h PRO 38 Ca -0.27 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.86 1b2i h PRO 38 Cb 1.10 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.23 1b2i h PRO 38 CO 0.90 0.00 0.00 -1.13 -0.23 0.00 0.00 178.00 177.54 1b2i n SER 39 N -3.60 0.00 -0.55 1.44 3.41 -1.26 -1.07 113.62 111.99 1b2i n SER 39 Ca 0.08 0.24 0.05 0.00 -0.26 0.00 0.00 58.87 58.98 1b2i n SER 39 Cb 0.67 -0.33 0.11 0.00 -0.26 0.00 0.00 64.21 64.41 1b2i n SER 39 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 1b2i n LYS 40 N -1.33 2.17 -4.09 4.33 4.01 -0.02 -4.92 118.16 118.30 1b2i n LYS 40 Ca 0.04 -1.76 -0.33 0.00 -0.51 0.00 0.00 58.31 55.75 1b2i n LYS 40 Cb 0.07 -1.24 -0.15 0.00 -0.51 0.00 0.00 35.03 33.20 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 -0.96 3.02 -0.66 2.13 0.40 -0.23 -4.93 117.98 116.74 1b2i s PHE 41 Ca 0.19 -1.96 0.18 0.00 -0.60 0.00 0.00 56.93 54.74 1b2i s PHE 41 Cb 0.11 -1.93 0.78 0.00 0.51 0.00 0.00 43.02 42.49 1b2i s PHE 41 CO 0.14 -0.84 1.54 -0.35 0.70 0.00 0.00 175.22 176.42 1b2i n PRO 42 N 4.54 0.10 0.00 0.24 -0.04 -1.26 -4.69 135.00 133.88 1b2i n PRO 42 Ca -0.18 0.41 0.00 0.00 -0.04 0.00 0.00 63.50 63.70 1b2i n PRO 42 Cb 0.46 -1.73 0.00 0.00 -0.04 0.00 0.00 33.50 32.20 1b2i n PRO 42 CO 0.00 0.00 0.00 -1.71 -0.04 0.00 0.00 175.50 173.75 1b2i n ASN 43 N -1.93 -0.72 -2.32 3.54 2.85 -1.26 -5.03 115.26 110.39 1b2i n ASN 43 Ca 0.02 -0.40 -0.01 0.00 -0.11 0.00 0.00 54.58 54.07 1b2i n ASN 43 Cb 0.15 0.00 0.06 0.00 1.24 0.00 0.00 39.78 41.23 1b2i n ASN 43 CO 0.00 0.00 0.00 2.29 -2.11 0.00 0.00 177.26 177.44 1b2i n LYS 44 N -1.12 1.11 0.34 1.20 0.00 -1.26 -4.95 118.16 113.47 1b2i n LYS 44 Ca 0.00 -2.15 -0.14 0.00 -0.00 0.00 0.00 58.31 56.02 1b2i n LYS 44 Cb 0.00 -0.38 -0.07 0.00 -0.00 0.00 0.00 35.03 34.58 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 1.46 -0.76 -4.14 -5.58 -1.07 -1.95 -3.44 115.58 100.09 1b2i h ASN 45 Ca -0.32 0.03 -0.49 0.00 0.07 0.00 0.00 56.30 55.59 1b2i h ASN 45 Cb 1.40 0.20 0.06 0.00 -2.07 0.00 0.00 38.32 37.90 1b2i h ASN 45 CO -0.02 -0.40 0.39 -0.76 0.07 0.00 0.00 177.43 176.71 1b2i s LEU 46 N -9.30 3.64 0.00 6.14 2.01 -1.26 -4.97 118.68 114.94 1b2i s LEU 46 Ca -0.13 1.94 0.00 0.00 0.01 0.00 0.00 54.13 55.95 1b2i s LEU 46 Cb 0.01 -4.55 0.00 0.00 0.01 0.00 0.00 46.19 41.66 1b2i s LEU 46 CO 0.40 -1.11 0.00 1.17 1.01 0.00 0.00 176.35 177.82 1b2i n LYS 47 N -1.61 2.57 0.00 1.70 3.00 -1.26 -4.95 118.16 117.61 1b2i n LYS 47 Ca 0.10 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.41 1b2i n LYS 47 Cb 0.52 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.55 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 -0.16 1.64 4.76 -1.26 -4.28 118.16 118.87 1b2i n LYS 48 Ca 0.00 0.00 0.01 0.00 -2.87 0.00 0.00 58.31 55.45 1b2i n LYS 48 Cb 0.00 -0.53 0.02 0.00 -1.84 0.00 0.00 35.03 32.67 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 -0.16 0.58 -4.74 4.39 6.94 -1.26 -0.54 115.26 120.46 1b2i n ASN 49 Ca 0.00 -1.69 -0.40 0.00 -0.02 0.00 0.00 54.58 52.47 1b2i n ASN 49 Cb 0.00 -0.11 -0.05 0.00 -2.36 0.00 0.00 39.78 37.26 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 -0.48 3.83 0.43 -2.53 2.02 -1.26 -4.61 117.35 114.76 1b2i s TYR 50 Ca 0.04 1.81 -0.25 0.00 -0.37 0.00 0.00 57.07 58.29 1b2i s TYR 50 Cb 0.03 -3.08 -0.09 0.00 -0.40 0.00 0.00 41.96 38.41 1b2i s TYR 50 CO 0.00 0.10 1.36 0.00 -1.57 0.00 0.00 175.55 175.44 1b2i n ARG 52 N -0.06 0.42 -3.15 0.00 5.12 0.25 -4.67 116.66 114.56 1b2i n ARG 52 Ca 0.06 0.00 -0.20 0.00 -1.93 0.00 0.00 57.85 55.78 1b2i n ARG 52 Cb 0.40 0.00 -0.04 0.00 -1.16 0.00 0.00 32.46 31.66 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 -2.43 0.21 -0.08 0.55 4.13 -1.26 -0.65 115.26 115.73 1b2i n ASN 53 Ca 0.00 -2.90 -0.07 0.00 1.68 0.00 0.00 54.58 53.29 1b2i n ASN 53 Cb 0.00 -0.41 -0.00 0.00 -1.54 0.00 0.00 39.78 37.83 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 3.53 0.18 -0.03 3.52 0.11 -1.98 -1.69 132.00 135.64 1b2i h PRO 54 Ca 0.07 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 66.17 1b2i h PRO 54 Cb 0.93 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.00 1b2i h PRO 54 CO 0.46 0.12 0.00 -0.40 -0.21 0.00 0.00 178.00 177.97 1b2i n ASP 55 N -5.07 2.05 -3.44 -2.05 5.75 -1.26 -4.98 116.55 107.55 1b2i n ASP 55 Ca -0.00 -1.68 -0.21 0.00 -0.01 0.00 0.00 54.79 52.88 1b2i n ASP 55 Cb 0.12 -0.01 0.01 0.00 -1.03 0.00 0.00 41.12 40.21 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 0.60 -1.72 -1.17 0.11 0.00 -0.64 -5.02 116.66 108.83 1b2i n ARG 56 Ca 0.17 1.27 -0.29 0.00 -0.00 0.00 0.00 57.85 59.01 1b2i n ARG 56 Cb 0.44 -3.40 0.19 0.00 -0.00 0.00 0.00 32.46 29.70 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 -3.58 0.03 0.03 2.89 2.56 -1.26 -5.00 118.70 114.37 1b2i s GLU 57 Ca 0.14 0.35 -0.22 0.00 0.00 0.00 0.00 54.97 55.23 1b2i s GLU 57 Cb -0.02 -1.71 -0.12 0.00 2.00 0.00 0.00 34.13 34.28 1b2i s GLU 57 CO 0.84 -2.96 1.28 1.25 -0.56 0.00 0.00 175.26 175.11 1b2i h LEU 58 N -2.05 -0.68 -9.55 2.70 5.85 -1.97 -3.42 115.31 106.18 1b2i h LEU 58 Ca -0.53 0.02 -0.61 0.00 0.84 0.00 0.00 57.88 57.61 1b2i h LEU 58 Cb 1.33 0.18 -0.07 0.00 0.37 0.00 0.00 40.66 42.46 1b2i h LEU 58 CO 0.53 -0.47 -0.26 -0.60 -0.34 0.00 0.00 178.44 177.30 1b2i s ARG 59 N -4.67 3.96 0.32 1.25 6.06 -1.26 -3.63 118.95 120.99 1b2i s ARG 59 Ca -0.12 0.27 -0.29 0.00 -2.50 0.00 0.00 55.73 53.09 1b2i s ARG 59 Cb 0.01 -3.28 -0.10 0.00 0.06 0.00 0.00 34.95 31.64 1b2i s ARG 59 CO 0.35 0.55 1.27 -1.25 -2.50 0.00 0.00 175.30 173.73 1b2i s PRO 61 N -0.56 4.41 0.38 5.12 0.04 -1.24 -4.70 135.00 138.45 1b2i s PRO 61 Ca 0.21 2.14 0.04 0.00 0.04 0.00 0.00 61.00 63.43 1b2i s PRO 61 Cb -0.15 -3.10 -0.05 0.00 0.04 0.00 0.00 34.50 31.24 1b2i s PRO 61 CO 0.10 -0.12 0.05 1.67 0.04 0.00 0.00 177.00 178.74 1b2i s TRP 62 N -1.10 2.03 0.22 0.56 1.48 0.18 -0.12 118.94 122.19 1b2i s TRP 62 Ca 0.48 -0.96 -0.17 0.00 -1.06 0.00 0.00 56.10 54.39 1b2i s TRP 62 Cb -0.38 -1.41 0.02 0.00 -1.16 0.00 0.00 33.47 30.54 1b2i s TRP 62 CO 0.50 0.07 0.55 0.00 -4.06 0.00 0.00 176.95 174.01 1b2i s PHE 64 N -3.91 3.14 0.54 0.00 0.08 -1.26 -1.26 117.98 115.31 1b2i s PHE 64 Ca 0.12 1.61 0.04 0.00 0.12 0.00 0.00 56.93 58.83 1b2i s PHE 64 Cb -0.02 -3.12 0.05 0.00 -0.57 0.00 0.00 43.02 39.36 1b2i s PHE 64 CO 0.02 -0.75 0.75 0.95 -0.10 0.00 0.00 175.22 176.09 1b2i s THR 65 N -1.78 2.62 -0.91 0.64 -4.23 -0.02 -0.43 115.64 111.54 1b2i s THR 65 Ca 0.62 -0.79 0.25 0.00 -1.18 0.00 0.00 61.69 60.59 1b2i s THR 65 Cb -0.20 -2.83 0.23 0.00 1.34 0.00 0.00 72.50 71.04 1b2i s THR 65 CO 0.25 0.00 1.79 0.35 -0.54 0.00 0.00 174.62 176.47 1b2i n THR 66 N -2.26 0.38 -3.03 3.99 -2.24 -1.08 -4.41 114.28 105.62 1b2i n THR 66 Ca 0.10 0.01 -0.40 0.00 -2.27 0.00 0.00 64.05 61.48 1b2i n THR 66 Cb 0.60 -0.66 -0.05 0.00 -2.10 0.00 0.00 70.33 68.11 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 -3.41 6.81 0.00 3.42 2.15 -1.26 -4.72 116.67 119.66 1b2i s ASP 67 Ca 0.11 0.99 0.02 0.00 0.43 0.00 0.00 52.55 54.10 1b2i s ASP 67 Cb 0.15 -2.39 0.10 0.00 -0.30 0.00 0.00 42.92 40.48 1b2i s ASP 67 CO 0.48 -0.30 0.91 -2.65 -0.17 0.00 0.00 175.17 173.44 1b2i n PRO 68 N 4.98 0.02 -0.13 4.34 -0.02 -1.26 -2.64 135.00 140.29 1b2i n PRO 68 Ca 0.01 0.31 -0.24 0.00 -2.02 0.00 0.00 63.50 61.55 1b2i n PRO 68 Cb 0.50 -1.50 -0.11 0.00 -0.02 0.00 0.00 33.50 32.37 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 -1.33 1.97 -4.22 2.55 3.02 -1.26 -4.57 115.26 111.42 1b2i n ASN 69 Ca 0.01 0.12 -0.43 0.00 -0.03 0.00 0.00 54.58 54.24 1b2i n ASN 69 Cb 0.02 -0.63 0.00 0.00 -0.61 0.00 0.00 39.78 38.56 1b2i n ASN 69 CO 0.00 0.00 0.00 1.17 -2.62 0.00 0.00 177.26 175.81 1b2i n LYS 70 N -3.78 3.47 0.00 3.52 3.00 -1.08 -4.85 118.16 118.43 1b2i n LYS 70 Ca -0.50 -3.70 0.00 0.00 -0.00 0.00 0.00 58.31 54.10 1b2i n LYS 70 Cb 0.94 -3.00 0.00 0.00 0.00 0.00 0.00 35.03 32.96 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 4.96 0.00 -3.86 1.64 0.63 -1.25 -3.59 116.66 115.19 1b2i n ARG 71 Ca 0.38 0.38 -0.28 0.00 -0.92 0.00 0.00 57.85 57.41 1b2i n ARG 71 Cb 0.40 -1.02 -0.04 0.00 0.45 0.00 0.00 32.46 32.26 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 -1.08 3.50 -0.14 -0.14 1.48 -1.26 -0.84 118.94 120.45 1b2i s TRP 72 Ca 0.00 0.25 -0.23 0.00 -1.06 0.00 0.00 56.10 55.06 1b2i s TRP 72 Cb 0.00 -1.77 0.06 0.00 -1.16 0.00 0.00 33.47 30.60 1b2i s TRP 72 CO 0.00 0.50 0.58 -2.00 -4.06 0.00 0.00 176.95 171.97 1b2i s GLU 73 N -2.96 0.80 0.30 3.25 2.56 -0.39 -4.86 118.70 117.41 1b2i s GLU 73 Ca 0.36 0.52 -0.29 0.00 0.00 0.00 0.00 54.97 55.56 1b2i s GLU 73 Cb -0.12 0.38 -0.10 0.00 2.00 0.00 0.00 34.13 36.29 1b2i s GLU 73 CO 0.28 -0.17 1.31 -0.51 -0.56 0.00 0.00 175.26 175.61 1b2i s LEU 74 N -0.35 4.43 -0.13 2.70 1.43 -1.26 -2.03 118.68 123.47 1b2i s LEU 74 Ca -0.05 2.62 -0.06 0.00 -1.03 0.00 0.00 54.13 55.61 1b2i s LEU 74 Cb -0.03 -3.64 -0.04 0.00 0.03 0.00 0.00 46.19 42.51 1b2i s LEU 74 CO 0.04 -0.52 0.09 0.00 0.23 0.00 0.00 176.35 176.19 1b2i s ASP 76 N -0.65 6.38 -0.10 0.00 2.15 -1.15 -4.40 116.67 118.90 1b2i s ASP 76 Ca 0.12 -1.49 -0.13 0.00 0.43 0.00 0.00 52.55 51.48 1b2i s ASP 76 Cb -0.12 -2.41 -0.05 0.00 -0.30 0.00 0.00 42.92 40.05 1b2i s ASP 76 CO 0.02 -1.26 0.31 -0.63 -0.17 0.00 0.00 175.17 173.44 1b2i s ILE 77 N 3.39 5.25 0.12 4.11 -1.09 -1.26 -4.96 121.20 126.76 1b2i s ILE 77 Ca 0.26 0.59 -0.31 0.00 -2.23 0.00 0.00 60.65 58.96 1b2i s ILE 77 Cb -0.12 -3.62 -0.08 0.00 -1.58 0.00 0.00 42.46 37.06 1b2i s ILE 77 CO 0.01 0.49 1.43 -2.16 -1.23 0.00 0.00 174.94 173.48 1b2i s PRO 78 N -0.30 4.29 0.48 2.79 0.04 -1.26 -4.91 135.00 136.14 1b2i s PRO 78 Ca 0.19 2.13 -0.21 0.00 0.04 0.00 0.00 61.00 63.15 1b2i s PRO 78 Cb -0.14 -3.25 -0.08 0.00 0.04 0.00 0.00 34.50 31.07 1b2i s PRO 78 CO 0.07 -0.48 1.06 0.50 0.04 0.00 0.00 177.00 178.19 1b2i s ARG 79 N 1.21 3.78 -0.91 4.56 3.52 -1.26 -2.05 118.95 127.80 1b2i s ARG 79 Ca 0.66 1.44 -0.24 0.00 -0.13 0.00 0.00 55.73 57.45 1b2i s ARG 79 Cb -0.38 -2.16 -0.04 0.00 -1.56 0.00 0.00 34.95 30.81 1b2i s ARG 79 CO 0.30 -0.46 1.93 0.00 -0.81 0.00 0.00 175.30 176.26