#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1bsh n MET 2 N 0.00 -0.33 -0.82 0.00 0.00 -1.26 -4.90 117.12 109.81 1bsh n MET 2 Ca 0.00 -0.13 0.10 0.00 0.00 0.00 0.00 57.70 57.67 1bsh n MET 2 Cb 0.00 -0.09 -0.03 0.00 0.00 0.00 0.00 33.22 33.10 1bsh n MET 2 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 175.97 176.22 1bsh n THR 3 N -2.24 0.00 -2.53 2.03 -2.24 -1.26 -4.96 114.28 103.08 1bsh n THR 3 Ca 0.01 0.08 0.00 0.00 -2.27 0.00 0.00 64.05 61.87 1bsh n THR 3 Cb 0.04 -0.33 0.00 0.00 -2.10 0.00 0.00 70.33 67.93 1bsh n THR 3 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1bsh n TYR 4 N -2.66 0.00 -4.21 4.78 4.11 -0.70 -4.44 117.16 114.04 1bsh n TYR 4 Ca -0.00 0.00 -0.30 0.00 -0.00 0.00 0.00 57.90 57.60 1bsh n TYR 4 Cb 0.59 0.00 -0.09 0.00 -0.00 0.00 0.00 39.34 39.84 1bsh n TYR 4 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.86 175.28 1bsh s HIS 5 N -2.83 2.82 0.07 -3.48 5.65 -0.97 -0.01 115.29 116.53 1bsh s HIS 5 Ca 0.00 -0.11 0.00 0.00 0.25 0.00 0.00 55.06 55.20 1bsh s HIS 5 Cb 0.00 -1.47 -0.04 0.00 -1.18 0.00 0.00 32.58 29.89 1bsh s HIS 5 CO 0.00 0.44 -0.05 -0.48 -0.65 0.00 0.00 174.74 174.00 1bsh s LEU 6 N -2.20 2.46 -0.35 8.88 0.05 -0.80 -1.24 118.68 125.48 1bsh s LEU 6 Ca 0.22 -0.93 0.01 0.00 0.05 0.00 0.00 54.13 53.48 1bsh s LEU 6 Cb -0.11 0.05 0.14 0.00 -2.05 0.00 0.00 46.19 44.22 1bsh s LEU 6 CO 0.15 -0.49 0.30 -0.62 -0.55 0.00 0.00 176.35 175.13 1bsh s ASP 7 N -2.76 1.95 -0.23 1.48 2.15 -0.53 -2.33 116.67 116.40 1bsh s ASP 7 Ca 0.06 -1.59 -0.03 0.00 0.43 0.00 0.00 52.55 51.42 1bsh s ASP 7 Cb 0.04 0.21 0.00 0.00 -0.30 0.00 0.00 42.92 42.87 1bsh s ASP 7 CO -0.06 -0.31 -0.05 0.54 -0.17 0.00 0.00 175.17 175.11 1bsh s VAL 8 N 1.54 3.17 0.03 1.11 0.11 -0.06 -0.95 120.40 125.35 1bsh s VAL 8 Ca 0.15 -0.66 0.04 0.00 -2.93 0.00 0.00 61.98 58.59 1bsh s VAL 8 Cb -0.17 -2.48 -0.02 0.00 -1.53 0.00 0.00 36.38 32.18 1bsh s VAL 8 CO -0.10 0.37 -0.13 -0.69 -3.33 0.00 0.00 175.10 171.22 1bsh s VAL 9 N 1.43 1.01 -0.32 2.04 1.01 -0.86 -2.63 120.40 122.08 1bsh s VAL 9 Ca 0.04 -0.91 -0.00 0.00 0.00 0.00 0.00 61.98 61.11 1bsh s VAL 9 Cb -0.15 -0.92 0.30 0.00 0.00 0.00 0.00 36.38 35.61 1bsh s VAL 9 CO -0.04 0.01 1.32 -0.24 0.00 0.00 0.00 175.10 176.15 1bsh n SER 10 N 2.02 -1.17 0.00 3.32 2.88 -1.26 -1.72 113.62 117.70 1bsh n SER 10 Ca -0.18 -1.69 0.00 0.00 -1.33 0.00 0.00 58.87 55.67 1bsh n SER 10 Cb 0.55 0.80 0.00 0.00 -0.75 0.00 0.00 64.21 64.81 1bsh n SER 10 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1bsh n ALA 11 N 1.13 0.00 -2.12 -1.46 0.00 -1.26 -3.27 120.51 113.54 1bsh n ALA 11 Ca -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 53.44 53.39 1bsh n ALA 11 Cb 0.73 0.00 -0.00 0.00 0.00 0.00 0.00 19.45 20.18 1bsh n ALA 11 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 1bsh n GLU 12 N 0.00 -2.37 0.00 0.00 0.00 -1.26 -4.74 120.64 112.28 1bsh n GLU 12 Ca 0.00 0.14 0.00 0.00 0.00 0.00 0.00 57.16 57.30 1bsh n GLU 12 Cb 0.00 -4.53 0.00 0.00 0.00 0.00 0.00 31.44 26.91 1bsh n GLU 12 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.13 178.07 1bsh n GLN 13 N -2.20 0.00 -3.69 5.31 -0.06 -1.26 -5.14 117.38 110.34 1bsh n GLN 13 Ca -0.03 0.00 -0.29 0.00 -2.00 0.00 0.00 57.00 54.68 1bsh n GLN 13 Cb 0.41 0.00 -0.15 0.00 -4.06 0.00 0.00 30.24 26.44 1bsh n GLN 13 CO 0.00 0.00 0.00 -0.65 -0.20 0.00 0.00 177.06 176.21 1bsh s GLN 14 N 1.94 0.59 0.00 3.69 -1.52 -1.26 -4.69 119.66 118.40 1bsh s GLN 14 Ca 0.00 -0.77 0.00 0.00 -1.95 0.00 0.00 55.36 52.64 1bsh s GLN 14 Cb 0.00 -1.85 0.00 0.00 -0.22 0.00 0.00 33.01 30.94 1bsh s GLN 14 CO 0.00 -0.90 0.11 -1.33 -0.25 0.00 0.00 175.29 172.93 1bsh n MET 15 N 4.99 0.00 -4.38 2.91 2.81 -1.26 -4.89 117.12 117.30 1bsh n MET 15 Ca -0.05 0.07 -0.28 0.00 -1.81 0.00 0.00 57.70 55.62 1bsh n MET 15 Cb 0.43 -0.66 -0.17 0.00 -0.71 0.00 0.00 33.22 32.11 1bsh n MET 15 CO 0.00 0.00 0.00 0.12 1.51 0.00 0.00 175.97 177.60 1bsh s PHE 16 N -0.36 1.93 -0.45 2.03 5.36 -1.08 -5.04 117.98 120.37 1bsh s PHE 16 Ca 0.00 -0.92 0.06 0.00 -0.96 0.00 0.00 56.93 55.11 1bsh s PHE 16 Cb 0.00 -1.41 0.18 0.00 -0.34 0.00 0.00 43.02 41.45 1bsh s PHE 16 CO 0.00 -0.49 0.58 -1.54 -1.46 0.00 0.00 175.22 172.31 1bsh s SER 17 N 1.07 -0.51 0.00 6.13 1.04 -1.26 -0.89 113.70 119.28 1bsh s SER 17 Ca -0.05 -1.75 0.00 0.00 0.48 0.00 0.00 55.95 54.63 1bsh s SER 17 Cb -0.15 1.27 0.00 0.00 0.10 0.00 0.00 66.02 67.25 1bsh s SER 17 CO -0.03 -0.13 0.00 0.61 0.98 0.00 0.00 173.24 174.67 1bsh n GLY 18 N 3.45 -0.66 3.60 7.32 0.00 -0.98 -5.01 105.19 112.91 1bsh n GLY 18 Ca 0.17 -0.53 -0.29 0.00 0.00 0.00 0.00 46.02 45.38 1bsh n GLY 18 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1bsh s LEU 19 N 0.00 1.48 0.03 0.99 1.43 -1.26 -1.91 118.68 119.44 1bsh s LEU 19 Ca 0.00 1.48 -0.28 0.00 -1.03 0.00 0.00 54.13 54.30 1bsh s LEU 19 Cb 0.00 -3.60 0.10 0.00 0.03 0.00 0.00 46.19 42.72 1bsh s LEU 19 CO 0.00 -3.54 1.22 0.54 0.23 0.00 0.00 176.35 174.80 1bsh s VAL 20 N -2.70 0.00 -0.02 -1.59 0.11 0.99 -4.58 120.40 112.59 1bsh s VAL 20 Ca 0.66 -0.31 -0.01 0.00 -2.93 0.00 0.00 61.98 59.40 1bsh s VAL 20 Cb -0.22 -2.33 -0.01 0.00 -1.53 0.00 0.00 36.38 32.29 1bsh s VAL 20 CO 0.61 0.00 -0.03 1.21 -3.33 0.00 0.00 175.10 173.56 1bsh n GLU 21 N -0.61 0.06 -3.65 1.54 2.13 0.61 -1.72 120.64 119.00 1bsh n GLU 21 Ca -0.05 0.02 -0.03 0.00 0.66 0.00 0.00 57.16 57.76 1bsh n GLU 21 Cb 0.61 -0.76 -0.07 0.00 0.27 0.00 0.00 31.44 31.50 1bsh n GLU 21 CO 0.00 0.00 0.00 -1.59 -0.41 0.00 0.00 177.13 175.13 1bsh s LYS 22 N -2.05 0.19 0.00 5.31 0.00 -1.15 -4.54 119.74 117.49 1bsh s LYS 22 Ca -0.03 0.24 0.00 0.00 0.00 0.00 0.00 55.97 56.18 1bsh s LYS 22 Cb 0.01 0.08 0.00 0.00 0.00 0.00 0.00 37.83 37.92 1bsh s LYS 22 CO 0.05 -0.03 0.00 0.44 0.00 0.00 0.00 175.35 175.81 1bsh n ILE 23 N 2.19 0.00 -2.94 3.79 -5.35 -1.05 -1.19 119.36 114.80 1bsh n ILE 23 Ca -0.13 0.00 0.04 0.00 -0.27 0.00 0.00 62.75 62.39 1bsh n ILE 23 Cb 0.57 -0.71 0.00 0.00 -1.74 0.00 0.00 39.64 37.76 1bsh n ILE 23 CO 0.00 0.00 0.00 -1.58 -1.76 0.00 0.00 176.55 173.21 1bsh s GLN 24 N 3.21 0.10 -0.07 6.28 -0.44 0.39 -4.16 119.66 124.97 1bsh s GLN 24 Ca 0.00 0.02 -0.07 0.00 -2.50 0.00 0.00 55.36 52.82 1bsh s GLN 24 Cb 0.00 0.03 -0.04 0.00 -1.64 0.00 0.00 33.01 31.35 1bsh s GLN 24 CO 0.00 -0.16 0.18 0.08 0.50 0.00 0.00 175.29 175.89 1bsh s VAL 25 N 2.49 5.44 -0.11 1.34 1.01 -1.12 -1.32 120.40 128.11 1bsh s VAL 25 Ca 0.23 0.18 -0.04 0.00 0.00 0.00 0.00 61.98 62.34 1bsh s VAL 25 Cb 0.02 -3.47 0.06 0.00 0.00 0.00 0.00 36.38 32.98 1bsh s VAL 25 CO -0.19 0.53 0.22 -0.89 0.00 0.00 0.00 175.10 174.77 1bsh s THR 26 N -1.12 -0.36 0.00 3.92 2.01 -1.24 -3.28 115.64 115.57 1bsh s THR 26 Ca 0.20 0.30 0.00 0.00 0.31 0.00 0.00 61.69 62.50 1bsh s THR 26 Cb -0.13 -0.39 0.00 0.00 0.01 0.00 0.00 72.50 71.99 1bsh s THR 26 CO 0.09 0.12 0.00 0.61 -0.69 0.00 0.00 174.62 174.75 1bsh n GLY 27 N 5.34 4.20 0.31 4.40 0.00 0.02 -2.81 105.19 116.66 1bsh n GLY 27 Ca -0.05 -1.32 0.11 0.00 0.00 0.00 0.00 46.02 44.76 1bsh n GLY 27 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 1bsh h SER 28 N 0.00 0.39 -2.62 1.61 0.87 -1.86 -3.42 113.55 108.52 1bsh h SER 28 Ca 0.00 0.13 -0.54 0.00 -1.23 0.00 0.00 61.79 60.16 1bsh h SER 28 Cb 0.00 0.09 -0.14 0.00 -0.44 0.00 0.00 62.40 61.91 1bsh h SER 28 CO 0.00 0.07 -0.70 -1.83 -0.53 0.00 0.00 176.83 173.84 1bsh s GLU 29 N -5.91 1.60 0.23 2.24 4.04 -1.26 -5.05 118.70 114.58 1bsh s GLU 29 Ca -0.12 -1.79 0.00 0.00 0.04 0.00 0.00 54.97 53.10 1bsh s GLU 29 Cb 0.24 -1.38 0.00 0.00 0.02 0.00 0.00 34.13 33.01 1bsh s GLU 29 CO 0.78 0.13 0.00 0.41 -1.84 0.00 0.00 175.26 174.74 1bsh n GLY 30 N -0.61 -3.78 2.73 -3.83 0.00 -1.26 -4.57 105.19 93.87 1bsh n GLY 30 Ca -0.06 -0.93 -0.05 0.00 0.00 0.00 0.00 46.02 44.99 1bsh n GLY 30 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1bsh n GLU 31 N -0.82 1.38 -4.01 1.61 1.02 -1.26 -3.80 120.64 114.76 1bsh n GLU 31 Ca 0.00 -3.24 -0.09 0.00 -0.02 0.00 0.00 57.16 53.80 1bsh n GLU 31 Cb 0.00 -1.30 -0.08 0.00 -0.02 0.00 0.00 31.44 30.04 1bsh n GLU 31 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 1bsh s LEU 32 N -3.43 1.32 0.00 -4.62 1.43 -1.20 -4.98 118.68 107.19 1bsh s LEU 32 Ca 0.26 -0.96 0.00 0.00 -1.03 0.00 0.00 54.13 52.40 1bsh s LEU 32 Cb 0.40 0.86 0.00 0.00 0.03 0.00 0.00 46.19 47.48 1bsh s LEU 32 CO -0.00 -0.82 0.00 0.61 0.23 0.00 0.00 176.35 176.37 1bsh n GLY 33 N -0.15 1.03 3.37 -3.19 0.00 -1.26 -2.81 105.19 102.17 1bsh n GLY 33 Ca -0.08 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.82 1bsh n GLY 33 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1bsh s ILE 34 N 2.23 -0.00 0.26 -0.61 -1.09 -1.26 -4.79 121.20 115.94 1bsh s ILE 34 Ca 0.00 0.01 -0.09 0.00 -2.23 0.00 0.00 60.65 58.35 1bsh s ILE 34 Cb 0.00 -0.67 -0.01 0.00 -1.58 0.00 0.00 42.46 40.20 1bsh s ILE 34 CO 0.00 0.01 0.43 -0.72 -1.23 0.00 0.00 174.94 173.42 1bsh s TYR 35 N 0.49 0.63 -1.11 3.97 1.13 -1.26 -2.51 117.35 118.69 1bsh s TYR 35 Ca -0.02 -0.95 -0.23 0.00 -1.41 0.00 0.00 57.07 54.46 1bsh s TYR 35 Cb -0.04 0.02 -0.07 0.00 -1.10 0.00 0.00 41.96 40.77 1bsh s TYR 35 CO -0.02 -0.98 1.92 -1.25 -2.51 0.00 0.00 175.55 172.72 1bsh s PRO 36 N -3.81 2.58 0.00 -3.49 0.04 -1.26 -2.31 135.00 126.74 1bsh s PRO 36 Ca 0.27 -0.96 0.00 0.00 0.04 0.00 0.00 61.00 60.35 1bsh s PRO 36 Cb 0.01 -5.21 0.00 0.00 0.04 0.00 0.00 34.50 29.34 1bsh s PRO 36 CO 0.12 -3.73 0.00 0.41 0.04 0.00 0.00 177.00 173.84 1bsh n GLY 37 N 6.09 0.76 3.84 0.56 0.00 -1.26 -4.96 105.19 110.22 1bsh n GLY 37 Ca 0.44 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 46.13 1bsh n GLY 37 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1bsh s HIS 38 N -1.03 3.37 0.75 1.61 2.46 -0.98 -4.99 115.29 116.48 1bsh s HIS 38 Ca 0.00 1.44 -0.17 0.00 0.47 0.00 0.00 55.06 56.80 1bsh s HIS 38 Cb 0.00 -2.73 -0.12 0.00 -0.13 0.00 0.00 32.58 29.61 1bsh s HIS 38 CO 0.00 -0.11 -0.20 0.00 -2.47 0.00 0.00 174.74 171.96 1bsh n ALA 39 N -0.81 -3.58 -2.13 1.58 0.00 -1.26 -4.72 120.51 109.59 1bsh n ALA 39 Ca 0.06 -0.34 -0.41 0.00 0.00 0.00 0.00 53.44 52.75 1bsh n ALA 39 Cb 0.54 -1.43 -0.01 0.00 0.00 0.00 0.00 19.45 18.55 1bsh n ALA 39 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1bsh n PRO 40 N 1.24 2.75 -3.49 0.00 -0.04 -1.26 -4.73 135.00 129.47 1bsh n PRO 40 Ca 0.05 -2.84 -0.22 0.00 -0.04 0.00 0.00 63.50 60.45 1bsh n PRO 40 Cb 0.51 -3.41 -0.01 0.00 -0.04 0.00 0.00 33.50 30.55 1bsh n PRO 40 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1bsh s LEU 41 N 4.16 4.02 -0.08 1.53 2.01 -1.26 -4.97 118.68 124.09 1bsh s LEU 41 Ca 0.54 0.16 0.03 0.00 0.01 0.00 0.00 54.13 54.87 1bsh s LEU 41 Cb 0.07 -3.02 0.09 0.00 0.01 0.00 0.00 46.19 43.34 1bsh s LEU 41 CO 0.04 -0.35 0.70 0.00 1.01 0.00 0.00 176.35 177.75 1bsh n LEU 42 N -1.71 -0.52 0.00 1.79 -0.00 -1.24 -2.44 117.00 112.88 1bsh n LEU 42 Ca -0.04 -1.42 0.00 0.00 -0.00 0.00 0.00 56.01 54.56 1bsh n LEU 42 Cb 0.57 0.33 0.00 0.00 -0.00 0.00 0.00 43.42 44.33 1bsh n LEU 42 CO 0.46 1.12 0.00 0.35 -0.00 0.00 0.00 177.39 179.32 1bsh n THR 43 N -0.35 0.00 -3.56 1.47 -2.24 -1.18 -4.90 114.28 103.52 1bsh n THR 43 Ca -0.09 0.00 -0.38 0.00 -2.27 0.00 0.00 64.05 61.31 1bsh n THR 43 Cb 0.56 0.00 -0.11 0.00 -2.10 0.00 0.00 70.33 68.68 1bsh n THR 43 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1bsh s ALA 44 N -2.00 3.54 0.00 6.98 0.00 -1.26 -1.77 121.76 127.24 1bsh s ALA 44 Ca 0.00 -1.03 0.00 0.00 0.00 0.00 0.00 51.96 50.93 1bsh s ALA 44 Cb 0.00 -2.50 0.00 0.00 0.00 0.00 0.00 23.12 20.62 1bsh s ALA 44 CO 0.00 -0.54 0.00 0.44 0.00 0.00 0.00 175.76 175.66 1bsh n ILE 45 N 5.01 0.00 -2.62 0.00 -6.64 -1.07 -4.95 119.36 109.09 1bsh n ILE 45 Ca -0.13 0.00 -0.07 0.00 -1.77 0.00 0.00 62.75 60.78 1bsh n ILE 45 Cb 0.52 0.00 0.04 0.00 -1.44 0.00 0.00 39.64 38.76 1bsh n ILE 45 CO 0.00 0.00 0.00 0.29 -1.77 0.00 0.00 176.55 175.07 1bsh n LYS 46 N 0.00 -2.80 -2.82 6.28 4.01 -1.26 -4.56 118.16 117.01 1bsh n LYS 46 Ca 0.00 0.35 -0.36 0.00 -0.51 0.00 0.00 58.31 57.80 1bsh n LYS 46 Cb 0.00 -3.91 -0.07 0.00 -0.51 0.00 0.00 35.03 30.55 1bsh n LYS 46 CO 0.00 0.00 0.00 -1.25 -1.11 0.00 0.00 177.40 175.04 1bsh s PRO 47 N -4.62 4.45 0.00 1.97 0.04 -1.26 -4.78 135.00 130.80 1bsh s PRO 47 Ca 0.01 1.23 0.00 0.00 0.04 0.00 0.00 61.00 62.28 1bsh s PRO 47 Cb -0.01 -2.61 0.00 0.00 0.04 0.00 0.00 34.50 31.92 1bsh s PRO 47 CO 0.30 0.19 0.00 0.41 0.04 0.00 0.00 177.00 177.94 1bsh n GLY 48 N 0.19 0.23 0.00 0.56 0.00 -0.98 -0.80 105.19 104.40 1bsh n GLY 48 Ca 0.03 -1.86 0.00 0.00 0.00 0.00 0.00 46.02 44.20 1bsh n GLY 48 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 173.32 174.47 1bsh n MET 49 N 0.00 3.44 -3.18 1.61 0.00 -1.12 -1.75 117.12 116.12 1bsh n MET 49 Ca 0.00 0.00 0.05 0.00 0.00 0.00 0.00 57.70 57.75 1bsh n MET 49 Cb 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 33.22 33.20 1bsh n MET 49 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 175.97 174.47 1bsh s ILE 50 N 2.42 -0.31 0.37 3.17 -1.16 0.09 -3.72 121.20 122.07 1bsh s ILE 50 Ca 0.00 0.00 0.06 0.00 -0.51 0.00 0.00 60.65 60.20 1bsh s ILE 50 Cb 0.00 -1.00 -0.00 0.00 0.61 0.00 0.00 42.46 42.07 1bsh s ILE 50 CO 0.00 0.00 0.52 -0.13 -2.81 0.00 0.00 174.94 172.52 1bsh s ARG 51 N 2.83 3.02 0.22 3.50 0.52 -0.43 -1.70 118.95 126.91 1bsh s ARG 51 Ca -0.02 -1.04 -0.14 0.00 -0.52 0.00 0.00 55.73 54.01 1bsh s ARG 51 Cb -0.09 -2.78 0.01 0.00 0.52 0.00 0.00 34.95 32.60 1bsh s ARG 51 CO -0.12 -0.07 0.47 0.42 0.02 0.00 0.00 175.30 176.02 1bsh s ILE 52 N -2.26 0.02 -0.25 1.52 1.01 -0.86 -0.46 121.20 119.93 1bsh s ILE 52 Ca 0.48 -1.20 -0.03 0.00 0.00 0.00 0.00 60.65 59.90 1bsh s ILE 52 Cb -0.10 -1.95 0.10 0.00 0.01 0.00 0.00 42.46 40.53 1bsh s ILE 52 CO 0.32 -0.09 0.21 -0.69 0.00 0.00 0.00 174.94 174.69 1bsh s VAL 53 N -3.96 -0.26 -0.04 2.92 1.01 -0.33 -2.41 120.40 117.32 1bsh s VAL 53 Ca 0.17 -0.38 -0.30 0.00 0.00 0.00 0.00 61.98 61.47 1bsh s VAL 53 Cb -0.00 -0.83 -0.06 0.00 0.00 0.00 0.00 36.38 35.49 1bsh s VAL 53 CO 0.04 -0.41 1.67 -0.75 0.00 0.00 0.00 175.10 175.65 1bsh s LYS 54 N 2.26 4.18 0.46 2.72 2.20 -0.84 -0.28 119.74 130.45 1bsh s LYS 54 Ca 0.08 2.23 0.00 0.00 -0.36 0.00 0.00 55.97 57.91 1bsh s LYS 54 Cb -0.15 -3.96 0.00 0.00 -1.51 0.00 0.00 37.83 32.21 1bsh s LYS 54 CO -0.24 -0.84 0.00 1.04 -0.36 0.00 0.00 175.35 174.95 1bsh n GLN 55 N 7.00 0.00 -2.00 4.03 6.02 -1.25 -3.22 117.38 127.96 1bsh n GLN 55 Ca 0.17 0.00 -0.25 0.00 -0.01 0.00 0.00 57.00 56.91 1bsh n GLN 55 Cb 0.42 0.00 -0.05 0.00 1.02 0.00 0.00 30.24 31.63 1bsh n GLN 55 CO 0.00 0.00 0.00 -1.58 -1.01 0.00 0.00 177.06 174.47 1bsh s HIS 56 N 0.00 1.76 -0.32 1.08 5.65 -1.26 -4.39 115.29 117.81 1bsh s HIS 56 Ca 0.00 0.76 0.00 0.00 0.25 0.00 0.00 55.06 56.07 1bsh s HIS 56 Cb 0.00 -3.97 0.00 0.00 -1.18 0.00 0.00 32.58 27.43 1bsh s HIS 56 CO 0.00 -1.63 0.00 0.41 -0.65 0.00 0.00 174.74 172.87 1bsh n GLY 57 N 6.69 0.34 1.38 1.59 0.00 -1.20 -5.14 105.19 108.84 1bsh n GLY 57 Ca 0.41 -2.29 0.17 0.00 0.00 0.00 0.00 46.02 44.31 1bsh n GLY 57 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 1bsh n HIS 58 N 0.37 -3.71 -3.61 1.61 -0.00 -1.26 -1.98 115.22 106.65 1bsh n HIS 58 Ca 0.00 2.05 -0.08 0.00 -0.00 0.00 0.00 57.72 59.69 1bsh n HIS 58 Cb 0.00 -3.37 -0.05 0.00 -0.00 0.00 0.00 29.99 26.56 1bsh n HIS 58 CO 0.00 0.00 0.00 -1.83 -0.00 0.00 0.00 176.34 174.51 1bsh s GLU 59 N -4.25 0.43 0.09 1.57 -1.05 -1.26 -2.92 118.70 111.32 1bsh s GLU 59 Ca 0.00 0.20 0.04 0.00 -0.15 0.00 0.00 54.97 55.05 1bsh s GLU 59 Cb 0.00 0.21 -0.03 0.00 -0.44 0.00 0.00 34.13 33.86 1bsh s GLU 59 CO 0.00 -0.12 -0.10 -1.21 0.95 0.00 0.00 175.26 174.78 1bsh s GLU 60 N -0.76 0.84 -0.11 -4.83 2.02 -1.01 -4.93 118.70 109.92 1bsh s GLU 60 Ca 0.02 -1.13 -0.00 0.00 0.02 0.00 0.00 54.97 53.88 1bsh s GLU 60 Cb -0.02 -0.56 -0.02 0.00 0.10 0.00 0.00 34.13 33.63 1bsh s GLU 60 CO -0.03 0.09 -0.10 -0.06 0.02 0.00 0.00 175.26 175.19 1bsh s PHE 61 N -2.30 2.87 0.21 1.61 0.40 -1.26 -2.02 117.98 117.50 1bsh s PHE 61 Ca 0.04 -0.34 -0.13 0.00 -0.60 0.00 0.00 56.93 55.90 1bsh s PHE 61 Cb -0.04 -1.81 0.00 0.00 0.51 0.00 0.00 43.02 41.69 1bsh s PHE 61 CO 0.00 0.01 0.44 0.42 0.70 0.00 0.00 175.22 176.80 1bsh s ILE 62 N -0.06 0.03 0.01 0.64 1.01 -0.69 -1.13 121.20 121.01 1bsh s ILE 62 Ca -0.01 -1.21 -0.06 0.00 0.00 0.00 0.00 60.65 59.37 1bsh s ILE 62 Cb -0.14 -1.92 -0.00 0.00 0.01 0.00 0.00 42.46 40.41 1bsh s ILE 62 CO 0.03 -0.12 0.10 -0.47 0.00 0.00 0.00 174.94 174.49 1bsh s TYR 63 N -3.96 0.08 0.01 3.97 6.14 -0.86 -0.73 117.35 122.01 1bsh s TYR 63 Ca 0.17 -0.21 -0.26 0.00 0.64 0.00 0.00 57.07 57.42 1bsh s TYR 63 Cb 0.00 -0.08 0.06 0.00 0.42 0.00 0.00 41.96 42.36 1bsh s TYR 63 CO 0.03 -0.26 0.58 -0.48 0.64 0.00 0.00 175.55 176.06 1bsh s LEU 64 N -1.36 -0.29 0.00 6.97 0.05 -0.72 -1.90 118.68 121.43 1bsh s LEU 64 Ca -0.15 0.39 0.00 0.00 0.05 0.00 0.00 54.13 54.43 1bsh s LEU 64 Cb -0.08 2.27 0.00 0.00 -2.05 0.00 0.00 46.19 46.33 1bsh s LEU 64 CO 0.01 -0.67 0.00 -0.24 -0.55 0.00 0.00 176.35 174.90 1bsh n SER 65 N 0.64 0.00 -4.72 1.48 2.88 -1.03 -2.31 113.62 110.56 1bsh n SER 65 Ca -0.19 0.00 -0.38 0.00 -1.33 0.00 0.00 58.87 56.97 1bsh n SER 65 Cb 0.59 -0.01 -0.06 0.00 -0.75 0.00 0.00 64.21 63.98 1bsh n SER 65 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1bsh s GLY 66 N -1.81 2.36 -0.27 0.46 0.00 -1.26 -4.37 107.32 102.43 1bsh s GLY 66 Ca 0.00 -0.21 -0.27 0.00 0.00 0.00 0.00 44.72 44.24 1bsh s GLY 66 CO 0.00 0.81 1.28 -0.32 0.00 0.00 0.00 173.10 174.86 1bsh s GLY 67 N 0.68 0.09 -0.30 0.20 0.00 -1.26 -2.08 107.32 104.65 1bsh s GLY 67 Ca 0.26 2.94 -0.12 0.00 0.00 0.00 0.00 44.72 47.80 1bsh s GLY 67 CO 0.10 1.53 0.23 -0.42 0.00 0.00 0.00 173.10 174.54 1bsh s ILE 68 N -0.43 5.28 0.16 0.90 1.01 -1.07 -2.59 121.20 124.46 1bsh s ILE 68 Ca 0.06 0.06 0.08 0.00 0.00 0.00 0.00 60.65 60.84 1bsh s ILE 68 Cb -0.03 -3.63 -0.04 0.00 0.01 0.00 0.00 42.46 38.77 1bsh s ILE 68 CO -0.09 0.13 -0.06 -0.22 0.00 0.00 0.00 174.94 174.70 1bsh s LEU 69 N 1.79 3.14 0.02 2.97 0.20 -0.73 -2.60 118.68 123.47 1bsh s LEU 69 Ca 0.08 -0.45 -0.08 0.00 0.69 0.00 0.00 54.13 54.36 1bsh s LEU 69 Cb -0.16 -1.84 0.00 0.00 -0.43 0.00 0.00 46.19 43.76 1bsh s LEU 69 CO 0.11 0.12 0.17 -1.83 -0.29 0.00 0.00 176.35 174.62 1bsh s GLU 70 N -2.72 0.59 -0.10 1.98 1.03 -0.62 -3.07 118.70 115.79 1bsh s GLU 70 Ca 0.25 -0.52 -0.04 0.00 0.03 0.00 0.00 54.97 54.69 1bsh s GLU 70 Cb -0.10 0.24 -0.04 0.00 -0.80 0.00 0.00 34.13 33.44 1bsh s GLU 70 CO 0.16 -0.16 0.05 0.54 -1.33 0.00 0.00 175.26 174.53 1bsh s VAL 71 N -1.98 4.77 0.41 1.83 0.11 -1.02 -2.72 120.40 121.79 1bsh s VAL 71 Ca -0.10 -0.07 0.05 0.00 -2.93 0.00 0.00 61.98 58.93 1bsh s VAL 71 Cb -0.04 -3.04 -0.06 0.00 -1.53 0.00 0.00 36.38 31.71 1bsh s VAL 71 CO -0.01 0.61 0.03 -1.10 -3.33 0.00 0.00 175.10 171.30 1bsh s GLN 72 N -0.94 1.95 -0.97 1.54 -0.21 0.55 -4.86 119.66 116.73 1bsh s GLN 72 Ca 0.14 -2.14 -0.24 0.00 0.02 0.00 0.00 55.36 53.14 1bsh s GLN 72 Cb -0.12 -1.40 0.04 0.00 1.00 0.00 0.00 33.01 32.53 1bsh s GLN 72 CO 0.03 -0.17 1.50 -1.25 -2.12 0.00 0.00 175.29 173.28 1bsh s PRO 73 N -3.78 3.41 0.00 2.91 0.04 -1.26 -3.33 135.00 132.99 1bsh s PRO 73 Ca 0.28 -0.91 0.00 0.00 0.04 0.00 0.00 61.00 60.42 1bsh s PRO 73 Cb 0.07 -5.19 0.00 0.00 0.04 0.00 0.00 34.50 29.42 1bsh s PRO 73 CO 0.14 -2.35 0.00 0.41 0.04 0.00 0.00 177.00 175.24 1bsh n GLY 74 N 6.72 0.34 3.52 0.56 0.00 -1.26 -5.04 105.19 110.03 1bsh n GLY 74 Ca 0.31 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.22 1bsh n GLY 74 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1bsh s ASN 75 N -1.97 -0.47 0.28 1.61 4.22 -1.21 -2.29 114.94 115.11 1bsh s ASN 75 Ca 0.00 -0.12 0.02 0.00 -2.14 0.00 0.00 52.86 50.62 1bsh s ASN 75 Cb 0.00 0.59 -0.04 0.00 1.28 0.00 0.00 41.25 43.07 1bsh s ASN 75 CO 0.00 -0.98 0.14 0.68 -2.04 0.00 0.00 177.10 174.90 1bsh s VAL 76 N -3.67 0.36 0.09 3.54 -7.23 -0.37 -0.33 120.40 112.79 1bsh s VAL 76 Ca 0.04 -2.00 -0.26 0.00 -1.81 0.00 0.00 61.98 57.95 1bsh s VAL 76 Cb -0.02 -2.55 0.07 0.00 0.56 0.00 0.00 36.38 34.45 1bsh s VAL 76 CO -0.08 0.00 0.63 -0.89 -0.31 0.00 0.00 175.10 174.44 1bsh s THR 77 N -3.69 0.00 -0.29 5.32 2.01 -1.10 -1.45 115.64 116.44 1bsh s THR 77 Ca 0.36 -0.00 -0.19 0.00 0.31 0.00 0.00 61.69 62.17 1bsh s THR 77 Cb 0.06 -1.00 0.13 0.00 0.01 0.00 0.00 72.50 71.70 1bsh s THR 77 CO 0.16 -0.00 0.96 0.54 -0.69 0.00 0.00 174.62 175.59 1bsh s VAL 78 N -2.89 0.00 -0.21 3.82 0.11 -0.12 -1.58 120.40 119.53 1bsh s VAL 78 Ca -0.03 0.00 -0.00 0.00 -2.93 0.00 0.00 61.98 59.02 1bsh s VAL 78 Cb -0.01 -1.00 0.02 0.00 -1.53 0.00 0.00 36.38 33.86 1bsh s VAL 78 CO -0.05 0.00 -0.14 -0.76 -3.33 0.00 0.00 175.10 170.82 1bsh s LEU 79 N 1.01 2.56 0.00 2.54 1.43 -1.07 -2.03 118.68 123.11 1bsh s LEU 79 Ca -0.05 -0.71 0.00 0.00 -1.03 0.00 0.00 54.13 52.34 1bsh s LEU 79 Cb -0.04 -1.56 0.00 0.00 0.03 0.00 0.00 46.19 44.62 1bsh s LEU 79 CO -0.12 -0.04 0.00 0.00 0.23 0.00 0.00 176.35 176.41 1bsh n ALA 80 N 4.64 0.00 0.02 4.21 0.00 -0.70 -2.60 120.51 126.08 1bsh n ALA 80 Ca -0.19 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.25 1bsh n ALA 80 Cb 0.49 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.94 1bsh n ALA 80 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1bsh n ASP 81 N -1.25 0.18 -4.59 0.00 8.00 -0.88 -4.59 116.55 113.41 1bsh n ASP 81 Ca 0.00 0.05 -0.38 0.00 0.71 0.00 0.00 54.79 55.17 1bsh n ASP 81 Cb 0.00 -0.03 -0.11 0.00 -0.02 0.00 0.00 41.12 40.96 1bsh n ASP 81 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 1bsh s THR 82 N -2.00 5.31 0.15 -3.53 2.01 -1.26 -4.47 115.64 111.85 1bsh s THR 82 Ca 0.00 0.18 -0.11 0.00 0.31 0.00 0.00 61.69 62.06 1bsh s THR 82 Cb 0.00 -3.53 0.00 0.00 0.01 0.00 0.00 72.50 68.98 1bsh s THR 82 CO 0.00 0.25 0.33 0.00 -0.69 0.00 0.00 174.62 174.51 1bsh s ALA 83 N 1.75 -0.32 -0.16 7.40 0.00 -1.20 -2.45 121.76 126.77 1bsh s ALA 83 Ca 0.07 -0.62 -0.05 0.00 0.00 0.00 0.00 51.96 51.36 1bsh s ALA 83 Cb -0.16 0.78 0.08 0.00 0.00 0.00 0.00 23.12 23.82 1bsh s ALA 83 CO 0.11 -0.66 0.33 0.42 0.00 0.00 0.00 175.76 175.96 1bsh s ILE 84 N -3.91 -0.51 -0.71 0.00 1.01 -0.80 -4.92 121.20 111.36 1bsh s ILE 84 Ca 0.12 0.21 -0.26 0.00 0.00 0.00 0.00 60.65 60.72 1bsh s ILE 84 Cb 0.03 -0.55 -0.05 0.00 0.01 0.00 0.00 42.46 41.89 1bsh s ILE 84 CO -0.04 0.08 2.02 0.00 0.00 0.00 0.00 174.94 177.00 1bsh s ARG 85 N 2.50 2.43 4.73 2.79 1.70 -1.26 -2.02 118.95 129.81 1bsh s ARG 85 Ca 0.01 0.41 0.00 0.00 -0.47 0.00 0.00 55.73 55.68 1bsh s ARG 85 Cb -0.12 -4.67 0.00 0.00 -0.57 0.00 0.00 34.95 29.58 1bsh s ARG 85 CO -0.11 -3.19 0.00 0.41 -1.08 0.00 0.00 175.30 171.34 1bsh n GLY 86 N 6.23 1.62 2.34 3.88 0.00 -0.28 -2.54 105.19 116.43 1bsh n GLY 86 Ca 0.32 0.43 -0.16 0.00 0.00 0.00 0.00 46.02 46.61 1bsh n GLY 86 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1bsh n GLN 87 N 1.05 1.12 -0.16 1.61 10.64 -1.26 -4.73 117.38 125.64 1bsh n GLN 87 Ca 0.00 -3.41 -0.07 0.00 -1.83 0.00 0.00 57.00 51.69 1bsh n GLN 87 Cb 0.00 -1.61 0.02 0.00 -0.86 0.00 0.00 30.24 27.79 1bsh n GLN 87 CO 0.00 0.00 0.00 0.22 -1.83 0.00 0.00 177.06 175.45 1bsh h ASP 88 N 2.99 0.56 0.00 2.61 3.58 -1.86 -3.33 116.42 120.97 1bsh h ASP 88 Ca 0.05 -0.02 0.00 0.00 0.42 0.00 0.00 57.03 57.48 1bsh h ASP 88 Cb 1.01 -0.14 0.00 0.00 1.72 0.00 0.00 39.33 41.92 1bsh h ASP 88 CO 0.51 0.42 0.00 0.18 -2.88 0.00 0.00 179.24 177.47 1bsh n LEU 89 N -4.74 1.29 0.00 2.28 4.77 -1.26 -5.05 117.00 114.29 1bsh n LEU 89 Ca 0.02 0.33 0.00 0.00 -0.03 0.00 0.00 56.01 56.33 1bsh n LEU 89 Cb 0.03 -0.10 0.00 0.00 -2.33 0.00 0.00 43.42 41.02 1bsh n LEU 89 CO 0.35 -0.10 0.00 0.47 -1.33 0.00 0.00 177.39 176.79 1bsh n ASP 90 N -0.79 0.00 0.00 -1.43 8.00 -1.25 -5.10 116.55 115.98 1bsh n ASP 90 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 1bsh n ASP 90 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 1bsh n ASP 90 CO 0.00 0.00 0.00 -1.84 -0.39 0.00 0.00 177.20 174.97 1bsh n GLU 91 N 0.00 0.00 0.00 -1.24 0.28 -1.26 -4.70 120.64 113.72 1bsh n GLU 91 Ca 0.00 0.00 0.10 0.00 -0.16 0.00 0.00 57.16 57.10 1bsh n GLU 91 Cb 0.00 -0.01 0.46 0.00 1.43 0.00 0.00 31.44 33.32 1bsh n GLU 91 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1bsh n ALA 92 N -2.43 1.99 1.14 -1.84 0.00 -1.26 -2.43 120.51 115.68 1bsh n ALA 92 Ca 0.00 -0.07 0.14 0.00 0.00 0.00 0.00 53.44 53.51 1bsh n ALA 92 Cb 0.00 -1.35 0.62 0.00 0.00 0.00 0.00 19.45 18.72 1bsh n ALA 92 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 1bsh n ARG 93 N -1.52 0.16 0.05 0.00 0.00 -1.26 -3.19 116.66 110.89 1bsh n ARG 93 Ca 0.05 -0.02 0.03 0.00 -0.00 0.00 0.00 57.85 57.91 1bsh n ARG 93 Cb 0.25 -1.50 -0.07 0.00 0.00 0.00 0.00 32.46 31.15 1bsh n ARG 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1bsh n ALA 94 N -1.40 2.09 -0.09 5.13 0.00 -1.02 -3.97 120.51 121.25 1bsh n ALA 94 Ca 0.09 -0.48 0.02 0.00 0.00 0.00 0.00 53.44 53.07 1bsh n ALA 94 Cb 0.31 -0.98 0.33 0.00 0.00 0.00 0.00 19.45 19.11 1bsh n ALA 94 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 177.50 178.02 1bsh h MET 95 N 0.00 0.73 -0.69 0.00 2.86 -1.69 -1.58 114.93 114.57 1bsh h MET 95 Ca -0.13 -0.06 0.14 0.00 -2.06 0.00 0.00 59.70 57.59 1bsh h MET 95 Cb 1.44 -0.16 -0.04 0.00 0.06 0.00 0.00 31.60 32.90 1bsh h MET 95 CO 0.03 0.51 0.47 1.49 1.06 0.00 0.00 176.91 180.47 1bsh h GLU 96 N 0.74 0.33 -0.30 1.72 4.22 -1.73 -1.04 114.58 118.51 1bsh h GLU 96 Ca 0.20 -0.02 -0.10 0.00 0.08 0.00 0.00 59.36 59.52 1bsh h GLU 96 Cb -0.02 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.15 1bsh h GLU 96 CO -0.04 0.22 -0.20 0.00 -2.18 0.00 0.00 179.01 176.81 1bsh h ALA 97 N 1.67 0.43 0.00 2.92 0.00 -1.51 -2.60 119.26 120.17 1bsh h ALA 97 Ca 0.33 -0.36 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1bsh h ALA 97 Cb 0.83 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.52 1bsh h ALA 97 CO -0.09 0.38 0.00 -0.22 0.00 0.00 0.00 179.25 179.32 1bsh h LYS 98 N 0.42 0.00 0.02 0.00 3.64 -1.21 -0.13 116.57 119.31 1bsh h LYS 98 Ca 0.06 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.44 1bsh h LYS 98 Cb 0.74 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.56 1bsh h LYS 98 CO 0.05 0.00 -0.01 -0.09 -2.27 0.00 0.00 179.45 177.14 1bsh h ARG 99 N 0.00 -0.02 -0.00 1.90 2.43 -1.15 -2.95 114.38 114.59 1bsh h ARG 99 Ca 0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1bsh h ARG 99 Cb 0.10 0.01 0.00 0.00 -0.42 0.00 0.00 29.97 29.66 1bsh h ARG 99 CO 0.00 0.47 -0.28 1.63 -1.51 0.00 0.00 179.97 180.28 1bsh n LYS 100 N -4.86 0.11 0.09 0.20 4.76 -0.99 -3.61 118.16 113.86 1bsh n LYS 100 Ca -0.09 -0.05 -0.06 0.00 -2.87 0.00 0.00 58.31 55.25 1bsh n LYS 100 Cb 0.26 -1.50 -0.01 0.00 -1.84 0.00 0.00 35.03 31.94 1bsh n LYS 100 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1bsh h ALA 101 N 3.10 0.57 0.00 7.82 0.00 -0.99 -3.05 119.26 126.71 1bsh h ALA 101 Ca 0.00 -0.76 -0.03 0.00 0.00 0.00 0.00 54.91 54.12 1bsh h ALA 101 Cb 0.48 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.15 1bsh h ALA 101 CO 0.00 1.02 -0.13 1.49 0.00 0.00 0.00 179.25 181.63 1bsh h GLU 102 N 0.03 0.00 0.00 0.00 4.22 -1.58 -2.51 114.58 114.74 1bsh h GLU 102 Ca -0.02 0.00 -0.01 0.00 0.08 0.00 0.00 59.36 59.41 1bsh h GLU 102 Cb 1.51 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.76 1bsh h GLU 102 CO 0.12 0.13 -0.05 1.49 -2.18 0.00 0.00 179.01 178.52 1bsh h GLU 103 N 0.00 0.00 0.16 1.92 4.57 -1.69 -2.04 114.58 117.49 1bsh h GLU 103 Ca -0.00 0.00 -0.30 0.00 -1.18 0.00 0.00 59.36 57.87 1bsh h GLU 103 Cb 0.65 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 29.25 1bsh h GLU 103 CO 0.02 0.05 -1.42 0.45 -1.18 0.00 0.00 179.01 176.92 1bsh h HIS 104 N 0.00 0.62 0.00 0.92 3.86 -1.53 -3.03 115.15 115.99 1bsh h HIS 104 Ca -0.00 -0.45 -0.14 0.00 -1.16 0.00 0.00 60.37 58.62 1bsh h HIS 104 Cb 0.73 -0.02 -0.02 0.00 1.06 0.00 0.00 27.41 29.15 1bsh h HIS 104 CO 0.00 1.41 -0.65 0.82 0.86 0.00 0.00 177.93 180.37 1bsh h ILE 105 N 0.09 1.16 -0.00 2.45 1.08 -1.54 -3.06 117.51 117.69 1bsh h ILE 105 Ca -0.21 -2.53 0.00 0.00 -0.39 0.00 0.00 64.86 61.73 1bsh h ILE 105 Cb 2.04 2.50 0.00 0.00 -3.07 0.00 0.00 36.82 38.29 1bsh h ILE 105 CO 0.21 0.64 -0.04 -1.54 -0.69 0.00 0.00 178.15 176.73 1bsh n SER 106 N -3.32 0.04 -4.63 1.72 3.41 -0.78 -4.73 113.62 105.34 1bsh n SER 106 Ca 0.01 0.43 -0.34 0.00 -0.26 0.00 0.00 58.87 58.71 1bsh n SER 106 Cb 0.77 -0.44 -0.10 0.00 -0.26 0.00 0.00 64.21 64.19 1bsh n SER 106 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1bsh s SER 107 N -2.99 5.51 0.01 4.04 0.15 -1.14 -5.07 113.70 114.20 1bsh s SER 107 Ca 0.14 0.07 0.02 0.00 0.70 0.00 0.00 55.95 56.88 1bsh s SER 107 Cb 0.19 -1.90 -0.01 0.00 -1.71 0.00 0.00 66.02 62.59 1bsh s SER 107 CO 0.54 0.20 -0.06 -0.94 1.20 0.00 0.00 173.24 174.19 1bsh s SER 108 N 0.20 0.67 0.00 5.45 1.04 -1.26 -4.71 113.70 115.09 1bsh s SER 108 Ca 0.03 -0.20 0.00 0.00 0.48 0.00 0.00 55.95 56.27 1bsh s SER 108 Cb -0.12 -0.05 0.00 0.00 0.10 0.00 0.00 66.02 65.95 1bsh s SER 108 CO 0.01 0.00 0.00 1.41 0.98 0.00 0.00 173.24 175.64 1bsh n HIS 109 N 2.62 0.00 -3.54 5.02 8.25 -1.26 -5.10 115.22 121.22 1bsh n HIS 109 Ca -0.15 0.00 -0.07 0.00 -0.26 0.00 0.00 57.72 57.24 1bsh n HIS 109 Cb 0.57 0.00 -0.02 0.00 1.12 0.00 0.00 29.99 31.66 1bsh n HIS 109 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 1bsh s GLY 110 N 0.00 -0.39 0.00 -1.41 0.00 -1.26 -4.99 107.32 99.27 1bsh s GLY 110 Ca 0.00 1.29 0.00 0.00 0.00 0.00 0.00 44.72 46.01 1bsh s GLY 110 CO 0.00 0.47 0.67 1.34 0.00 0.00 0.00 173.10 175.58 1bsh n ASP 111 N -0.10 0.00 -1.79 1.64 -0.08 -1.26 -3.84 116.55 111.12 1bsh n ASP 111 Ca -0.06 0.71 0.08 0.00 -1.51 0.00 0.00 54.79 54.00 1bsh n ASP 111 Cb 0.60 -0.28 0.39 0.00 2.34 0.00 0.00 41.12 44.18 1bsh n ASP 111 CO 0.00 0.00 0.00 1.33 0.12 0.00 0.00 177.20 178.65 1bsh n VAL 112 N -1.33 2.60 0.00 5.18 0.24 -1.26 -4.43 118.33 119.32 1bsh n VAL 112 Ca 0.00 -1.41 0.00 0.00 -2.04 0.00 0.00 64.34 60.89 1bsh n VAL 112 Cb 0.00 -0.21 0.00 0.00 -1.47 0.00 0.00 33.84 32.16 1bsh n VAL 112 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02 1bsh n ASP 113 N 0.63 0.00 0.29 -1.34 -0.08 -1.25 -2.27 116.55 112.54 1bsh n ASP 113 Ca 0.27 0.00 0.17 0.00 -1.51 0.00 0.00 54.79 53.72 1bsh n ASP 113 Cb 1.14 0.00 0.87 0.00 2.34 0.00 0.00 41.12 45.47 1bsh n ASP 113 CO 0.00 0.00 0.00 0.10 0.12 0.00 0.00 177.20 177.42 1bsh h TYR 114 N 0.00 0.00 -0.76 -0.67 -0.00 -1.84 -1.59 116.97 112.11 1bsh h TYR 114 Ca 0.00 0.00 0.16 0.00 -0.00 0.00 0.00 58.73 58.89 1bsh h TYR 114 Cb 0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 36.73 36.68 1bsh h TYR 114 CO 0.00 0.05 0.51 0.00 -0.00 0.00 0.00 178.16 178.72 1bsh h ALA 115 N 1.95 2.21 0.00 0.10 0.00 -1.78 0.26 119.26 122.00 1bsh h ALA 115 Ca -0.00 -0.00 -0.13 0.00 0.00 0.00 0.00 54.91 54.78 1bsh h ALA 115 Cb 0.27 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 1bsh h ALA 115 CO 0.01 -0.42 -1.18 1.96 0.00 0.00 0.00 179.25 179.61 1bsh h GLN 116 N 0.35 0.00 0.00 0.00 1.08 -0.84 -3.29 115.11 112.40 1bsh h GLN 116 Ca 0.37 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.57 1bsh h GLN 116 Cb 0.96 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.39 1bsh h GLN 116 CO -0.11 0.28 -0.05 0.00 -0.95 0.00 0.00 178.83 178.00 1bsh h ALA 117 N 1.53 1.04 -0.13 3.87 0.00 -0.40 -2.47 119.26 122.69 1bsh h ALA 117 Ca -0.11 -0.04 0.04 0.00 0.00 0.00 0.00 54.91 54.80 1bsh h ALA 117 Cb 1.46 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.23 1bsh h ALA 117 CO 0.04 0.06 0.14 0.77 0.00 0.00 0.00 179.25 180.25 1bsh h SER 118 N 0.00 0.00 0.19 0.00 0.02 -1.39 0.32 113.55 112.69 1bsh h SER 118 Ca -0.00 0.00 -0.35 0.00 -0.84 0.00 0.00 61.79 60.60 1bsh h SER 118 Cb 0.44 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 62.96 1bsh h SER 118 CO 0.01 0.00 -1.94 0.00 -1.14 0.00 0.00 176.83 173.75 1bsh n ALA 119 N -2.37 0.99 1.34 3.77 0.00 -0.93 -3.62 120.51 119.69 1bsh n ALA 119 Ca 0.00 -0.61 0.14 0.00 0.00 0.00 0.00 53.44 52.97 1bsh n ALA 119 Cb 0.25 -0.72 0.72 0.00 0.00 0.00 0.00 19.45 19.70 1bsh n ALA 119 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1bsh n GLU 120 N -3.41 0.40 -0.10 0.00 -0.58 -0.73 -3.13 120.64 113.10 1bsh n GLU 120 Ca -0.29 0.02 -0.20 0.00 -0.42 0.00 0.00 57.16 56.27 1bsh n GLU 120 Cb 1.05 -1.50 -0.10 0.00 -0.57 0.00 0.00 31.44 30.32 1bsh n GLU 120 CO 0.00 0.00 0.00 -0.11 -0.48 0.00 0.00 177.13 176.54 1bsh n LEU 121 N -1.29 1.85 0.25 -4.62 -0.00 0.10 -3.71 117.00 109.59 1bsh n LEU 121 Ca 0.13 0.45 0.08 0.00 -0.00 0.00 0.00 56.01 56.67 1bsh n LEU 121 Cb 0.23 -0.95 0.62 0.00 -0.00 0.00 0.00 43.42 43.31 1bsh n LEU 121 CO 0.22 0.19 0.98 0.00 -0.00 0.00 0.00 177.39 178.78 1bsh h ALA 122 N -0.57 1.72 0.00 1.96 0.00 -1.64 -0.67 119.26 120.06 1bsh h ALA 122 Ca -0.31 -0.09 -0.04 0.00 0.00 0.00 0.00 54.91 54.46 1bsh h ALA 122 Cb 1.21 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.98 1bsh h ALA 122 CO -0.19 0.13 -0.19 0.87 0.00 0.00 0.00 179.25 179.87 1bsh h LYS 123 N 0.00 0.00 -0.01 0.00 1.57 -1.70 -2.77 116.57 113.66 1bsh h LYS 123 Ca -0.00 0.00 -0.17 0.00 -1.87 0.00 0.00 60.65 58.61 1bsh h LYS 123 Cb 0.19 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.49 1bsh h LYS 123 CO 0.01 0.19 -0.76 0.00 -0.57 0.00 0.00 179.45 178.32 1bsh h ALA 124 N 1.81 0.70 -0.00 3.86 0.00 -1.20 -2.84 119.26 121.60 1bsh h ALA 124 Ca -0.00 -0.66 0.00 0.00 0.00 0.00 0.00 54.91 54.25 1bsh h ALA 124 Cb 0.66 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1bsh h ALA 124 CO 0.02 0.87 -0.00 -0.89 0.00 0.00 0.00 179.25 179.26 1bsh n ILE 125 N -3.71 0.00 0.29 0.00 -0.00 -1.05 -3.54 119.36 111.35 1bsh n ILE 125 Ca -0.02 -0.00 0.16 0.00 -0.00 0.00 0.00 62.75 62.89 1bsh n ILE 125 Cb 0.73 -0.49 0.94 0.00 -0.00 0.00 0.00 39.64 40.82 1bsh n ILE 125 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 1bsh h ALA 126 N 3.88 1.50 -0.17 -1.39 0.00 -1.48 -1.88 119.26 119.72 1bsh h ALA 126 Ca 0.00 -0.00 -0.07 0.00 0.00 0.00 0.00 54.91 54.84 1bsh h ALA 126 Cb 0.07 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 17.85 1bsh h ALA 126 CO 0.00 -0.05 -0.16 0.37 0.00 0.00 0.00 179.25 179.41 1bsh h GLN 127 N 0.00 0.40 0.00 0.00 4.15 -1.80 -2.69 115.11 115.17 1bsh h GLN 127 Ca 0.01 -0.21 0.00 0.00 0.77 0.00 0.00 58.65 59.22 1bsh h GLN 127 Cb 0.09 0.01 0.00 0.00 0.21 0.00 0.00 27.48 27.78 1bsh h GLN 127 CO -0.00 0.77 0.00 1.25 -1.93 0.00 0.00 178.83 178.92 1bsh h LEU 128 N 0.05 0.00 0.00 -2.39 5.85 -1.61 -1.63 115.31 115.58 1bsh h LEU 128 Ca 0.03 0.00 -0.13 0.00 0.84 0.00 0.00 57.88 58.62 1bsh h LEU 128 Cb 0.70 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.71 1bsh h LEU 128 CO 0.04 0.00 -0.73 0.03 -0.34 0.00 0.00 178.44 177.44 1bsh h ARG 129 N 0.00 0.00 0.00 1.25 2.47 -1.26 -2.06 114.38 114.78 1bsh h ARG 129 Ca 0.00 0.00 -0.01 0.00 -1.26 0.00 0.00 59.98 58.71 1bsh h ARG 129 Cb 0.23 0.00 -0.00 0.00 -1.65 0.00 0.00 29.97 28.55 1bsh h ARG 129 CO 0.00 0.52 -0.84 -0.39 0.56 0.00 0.00 179.97 179.82 1bsh h VAL 130 N 0.00 0.04 0.06 2.04 -1.51 -1.17 -3.29 116.25 112.42 1bsh h VAL 130 Ca -0.03 -1.07 -0.32 0.00 -1.23 0.00 0.00 66.70 64.05 1bsh h VAL 130 Cb 1.47 1.63 -0.03 0.00 -2.13 0.00 0.00 31.29 32.23 1bsh h VAL 130 CO 0.07 0.02 -1.75 2.30 -1.23 0.00 0.00 177.57 176.98 1bsh n ILE 131 N -2.77 1.66 0.29 7.19 -5.35 -1.02 -3.03 119.36 116.34 1bsh n ILE 131 Ca 0.00 -0.38 0.16 0.00 -0.27 0.00 0.00 62.75 62.26 1bsh n ILE 131 Cb 0.56 -1.86 0.90 0.00 -1.74 0.00 0.00 39.64 37.50 1bsh n ILE 131 CO 0.00 0.00 0.00 -0.33 -1.76 0.00 0.00 176.55 174.46 1bsh h GLU 132 N -0.43 0.00 0.11 6.28 4.39 -1.54 -2.55 114.58 120.85 1bsh h GLU 132 Ca -0.42 0.00 -0.34 0.00 0.34 0.00 0.00 59.36 58.94 1bsh h GLU 132 Cb 1.71 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 30.34 1bsh h GLU 132 CO -0.07 0.04 -1.87 -0.07 -1.16 0.00 0.00 179.01 175.88 1bsh h LEU 133 N 0.00 0.36 -0.93 1.33 4.07 -1.71 -3.36 115.31 115.08 1bsh h LEU 133 Ca -0.00 -0.74 0.10 0.00 0.08 0.00 0.00 57.88 57.32 1bsh h LEU 133 Cb 0.12 -0.12 -0.08 0.00 1.08 0.00 0.00 40.66 41.67 1bsh h LEU 133 CO 0.00 1.66 0.58 0.71 -1.08 0.00 0.00 178.44 180.31 1bsh h THR 134 N 0.06 0.96 0.00 0.22 1.35 -1.37 0.10 112.91 114.24 1bsh h THR 134 Ca -0.37 -0.33 -0.01 0.00 -0.55 0.00 0.00 66.41 65.14 1bsh h THR 134 Cb 2.04 -0.09 -0.00 0.00 -1.73 0.00 0.00 68.15 68.37 1bsh h THR 134 CO 0.11 0.18 -0.07 0.07 -0.25 0.00 0.00 175.52 175.56 1bsh h LYS 135 N 0.97 0.00 -0.50 4.72 2.10 -1.65 -1.93 116.57 120.27 1bsh h LYS 135 Ca 0.44 0.00 -0.29 0.00 -2.00 0.00 0.00 60.65 58.80 1bsh h LYS 135 Cb 0.35 0.00 -0.17 0.00 -0.90 0.00 0.00 32.23 31.51 1bsh h LYS 135 CO -0.23 0.07 -0.01 1.17 -2.00 0.00 0.00 179.45 178.45 1bsh n LYS 136 N -4.40 2.09 0.00 0.07 0.00 0.22 -4.42 118.16 111.72 1bsh n LYS 136 Ca -0.03 -3.27 0.00 0.00 0.00 0.00 0.00 58.31 55.01 1bsh n LYS 136 Cb 0.15 -1.93 0.00 0.00 0.00 0.00 0.00 35.03 33.25 1bsh n LYS 136 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1bsh n ALA 137 N -1.08 1.84 -1.78 3.14 0.00 -0.37 -5.02 120.51 117.23 1bsh n ALA 137 Ca 0.39 -0.25 0.00 0.00 0.00 0.00 0.00 53.44 53.58 1bsh n ALA 137 Cb 1.08 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.53 1bsh n ALA 137 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17