#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 -2.14 -4.26 0.00 0.00 -1.26 -5.00 117.12 104.47 1bsh n MET 2 Ca 0.00 0.61 -0.14 0.00 0.00 0.00 0.00 57.70 58.17 1bsh n MET 2 Cb 0.00 -4.83 -0.10 0.00 0.00 0.00 0.00 33.22 28.29 1bsh n MET 2 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 175.97 176.92 1bsh s THR 3 N -3.48 1.03 0.00 2.03 -4.23 -1.26 -4.60 115.64 105.13 1bsh s THR 3 Ca 0.39 -2.03 0.00 0.00 -1.18 0.00 0.00 61.69 58.87 1bsh s THR 3 Cb -0.11 -1.97 0.00 0.00 1.34 0.00 0.00 72.50 71.77 1bsh s THR 3 CO 0.82 -0.64 0.00 0.00 -0.54 0.00 0.00 174.62 174.26 1bsh n TYR 4 N -0.23 0.00 -3.98 3.99 4.11 -0.24 -4.67 117.16 116.13 1bsh n TYR 4 Ca -0.09 0.00 -0.09 0.00 -0.00 0.00 0.00 57.90 57.72 1bsh n TYR 4 Cb 0.62 0.00 -0.11 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 -0.25 0.28 0.06 -3.48 5.65 -1.06 0.17 115.29 116.65 1bsh s HIS 5 Ca 0.00 -0.50 -0.04 0.00 0.25 0.00 0.00 55.06 54.77 1bsh s HIS 5 Cb 0.00 -0.20 -0.02 0.00 -1.18 0.00 0.00 32.58 31.18 1bsh s HIS 5 CO 0.00 -0.17 0.05 -0.48 -0.65 0.00 0.00 174.74 173.49 1bsh s LEU 6 N -1.39 2.06 -0.42 8.88 0.05 -0.12 -1.50 118.68 126.25 1bsh s LEU 6 Ca -0.15 -0.83 0.02 0.00 0.05 0.00 0.00 54.13 53.23 1bsh s LEU 6 Cb -0.09 0.51 0.15 0.00 -2.05 0.00 0.00 46.19 44.71 1bsh s LEU 6 CO -0.01 -0.63 0.27 -0.62 -0.55 0.00 0.00 176.35 174.81 1bsh s ASP 7 N -2.79 2.94 -0.54 1.48 -1.08 0.93 -2.31 116.67 115.30 1bsh s ASP 7 Ca 0.05 -2.63 -0.16 0.00 -0.52 0.00 0.00 52.55 49.28 1bsh s ASP 7 Cb 0.06 -0.68 0.12 0.00 -1.46 0.00 0.00 42.92 40.96 1bsh s ASP 7 CO -0.10 -0.25 0.53 0.54 0.52 0.00 0.00 175.17 176.41 1bsh s VAL 8 N 0.45 5.14 0.08 1.11 0.11 -0.69 -0.30 120.40 126.30 1bsh s VAL 8 Ca 0.22 -1.37 0.04 0.00 -2.93 0.00 0.00 61.98 57.94 1bsh s VAL 8 Cb -0.16 -4.35 -0.04 0.00 -1.53 0.00 0.00 36.38 30.30 1bsh s VAL 8 CO -0.05 -0.89 -0.01 -0.69 -3.33 0.00 0.00 175.10 170.13 1bsh s VAL 9 N 1.80 3.99 -0.18 2.04 1.01 -0.86 -3.40 120.40 124.79 1bsh s VAL 9 Ca 0.05 -0.94 -0.28 0.00 0.00 0.00 0.00 61.98 60.81 1bsh s VAL 9 Cb -0.28 -2.88 0.09 0.00 0.00 0.00 0.00 36.38 33.31 1bsh s VAL 9 CO 0.04 0.16 0.80 -0.94 0.00 0.00 0.00 175.10 175.16 1bsh s SER 10 N -2.17 -0.61 0.65 3.32 1.04 -1.26 -1.40 113.70 113.28 1bsh s SER 10 Ca 0.24 0.95 0.00 0.00 0.48 0.00 0.00 55.95 57.63 1bsh s SER 10 Cb -0.12 0.88 0.00 0.00 0.10 0.00 0.00 66.02 66.89 1bsh s SER 10 CO 0.17 -0.37 0.00 0.00 0.98 0.00 0.00 173.24 174.01 1bsh n ALA 11 N 1.71 0.00 -2.00 5.32 0.00 -1.18 -1.29 120.51 123.07 1bsh n ALA 11 Ca -0.15 0.00 -0.20 0.00 0.00 0.00 0.00 53.44 53.09 1bsh n ALA 11 Cb 0.56 0.00 0.04 0.00 0.00 0.00 0.00 19.45 20.05 1bsh n ALA 11 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1bsh n GLU 12 N 0.00 3.36 0.00 0.00 1.02 -1.26 -5.05 120.64 118.71 1bsh n GLU 12 Ca 0.00 -4.06 0.00 0.00 -0.02 0.00 0.00 57.16 53.08 1bsh n GLU 12 Cb 0.00 -2.19 0.00 0.00 -0.02 0.00 0.00 31.44 29.23 1bsh n GLU 12 CO 0.00 0.00 0.00 0.94 1.18 0.00 0.00 177.13 179.25 1bsh n GLN 13 N -0.74 0.00 -2.32 3.49 7.27 -0.41 -4.96 117.38 119.71 1bsh n GLN 13 Ca 0.40 0.00 -0.06 0.00 0.07 0.00 0.00 57.00 57.41 1bsh n GLN 13 Cb 0.94 0.00 0.03 0.00 2.41 0.00 0.00 30.24 33.62 1bsh n GLN 13 CO 0.00 0.00 0.00 0.94 0.07 0.00 0.00 177.06 178.07 1bsh n GLN 14 N 0.00 -1.01 0.00 3.69 7.27 -1.26 -4.59 117.38 121.48 1bsh n GLN 14 Ca 0.00 0.50 0.00 0.00 0.07 0.00 0.00 57.00 57.57 1bsh n GLN 14 Cb 0.00 -3.56 0.00 0.00 2.41 0.00 0.00 30.24 29.09 1bsh n GLN 14 CO 0.00 0.00 0.00 -1.33 0.07 0.00 0.00 177.06 175.80 1bsh n MET 15 N -2.18 0.00 -3.64 3.69 2.81 -1.26 -4.97 117.12 111.57 1bsh n MET 15 Ca -0.03 0.00 -0.07 0.00 -1.81 0.00 0.00 57.70 55.79 1bsh n MET 15 Cb 0.55 0.00 -0.07 0.00 -0.71 0.00 0.00 33.22 32.99 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 -0.97 -0.87 -0.30 2.03 2.19 -1.22 -5.02 117.98 113.82 1bsh s PHE 16 Ca 0.00 1.81 0.02 0.00 0.33 0.00 0.00 56.93 59.08 1bsh s PHE 16 Cb 0.00 0.50 0.19 0.00 -1.31 0.00 0.00 43.02 42.41 1bsh s PHE 16 CO 0.00 -0.43 0.62 -1.54 1.83 0.00 0.00 175.22 175.70 1bsh s SER 17 N 1.31 -1.45 0.00 6.13 1.04 -1.25 -1.71 113.70 117.77 1bsh s SER 17 Ca -0.08 0.52 0.00 0.00 0.48 0.00 0.00 55.95 56.88 1bsh s SER 17 Cb -0.05 2.06 0.00 0.00 0.10 0.00 0.00 66.02 68.13 1bsh s SER 17 CO -0.15 -0.27 0.00 0.61 0.98 0.00 0.00 173.24 174.41 1bsh n GLY 18 N 5.42 0.47 2.71 7.32 0.00 -0.98 -4.99 105.19 115.14 1bsh n GLY 18 Ca 0.02 -1.58 -0.12 0.00 0.00 0.00 0.00 46.02 44.33 1bsh n GLY 18 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 1bsh n LEU 19 N 0.00 0.00 0.00 0.99 -0.00 -1.26 -0.95 117.00 115.79 1bsh n LEU 19 Ca 0.00 -0.34 0.00 0.00 -0.00 0.00 0.00 56.01 55.67 1bsh n LEU 19 Cb 0.00 -0.66 0.00 0.00 -0.00 0.00 0.00 43.42 42.76 1bsh n LEU 19 CO 0.00 -2.27 0.00 0.55 -0.00 0.00 0.00 177.39 175.67 1bsh n VAL 20 N -4.07 0.00 -0.09 1.47 3.14 0.44 -4.12 118.33 115.10 1bsh n VAL 20 Ca 0.05 0.00 -0.12 0.00 -2.96 0.00 0.00 64.34 61.31 1bsh n VAL 20 Cb 0.23 0.00 -0.04 0.00 -1.06 0.00 0.00 33.84 32.97 1bsh n VAL 20 CO 0.00 0.00 0.00 -0.08 -6.46 0.00 0.00 176.83 170.29 1bsh h GLU 21 N 0.00 0.54 -1.02 1.45 4.81 -0.92 -0.63 114.58 118.80 1bsh h GLU 21 Ca 0.00 -0.22 0.22 0.00 -0.13 0.00 0.00 59.36 59.23 1bsh h GLU 21 Cb 0.00 -0.02 -0.32 0.00 0.63 0.00 0.00 28.75 29.04 1bsh h GLU 21 CO 0.00 0.77 0.94 0.15 -0.73 0.00 0.00 179.01 180.14 1bsh s LYS 22 N -4.67 0.02 0.00 1.92 1.02 -1.14 -4.52 119.74 112.37 1bsh s LYS 22 Ca -0.13 0.02 0.00 0.00 0.02 0.00 0.00 55.97 55.88 1bsh s LYS 22 Cb 0.08 0.01 0.00 0.00 -0.52 0.00 0.00 37.83 37.40 1bsh s LYS 22 CO 0.78 -0.00 0.00 0.44 -0.92 0.00 0.00 175.35 175.64 1bsh n ILE 23 N 1.21 0.00 -2.67 2.17 -5.35 -1.13 -0.64 119.36 112.94 1bsh n ILE 23 Ca -0.07 0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.42 1bsh n ILE 23 Cb 0.58 -0.38 0.02 0.00 -1.74 0.00 0.00 39.64 38.12 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 2.95 0.05 -0.21 6.28 2.00 0.86 -4.30 119.66 127.30 1bsh s GLN 24 Ca 0.00 -0.03 -0.11 0.00 -2.00 0.00 0.00 55.36 53.22 1bsh s GLN 24 Cb 0.00 0.00 -0.05 0.00 0.80 0.00 0.00 33.01 33.76 1bsh s GLN 24 CO 0.00 -0.07 0.18 0.14 -0.50 0.00 0.00 175.29 175.04 1bsh s VAL 25 N 1.67 5.36 -0.00 1.34 -7.23 -0.67 -1.03 120.40 119.84 1bsh s VAL 25 Ca 0.17 0.26 0.04 0.00 -1.81 0.00 0.00 61.98 60.63 1bsh s VAL 25 Cb 0.08 -3.52 -0.01 0.00 0.56 0.00 0.00 36.38 33.49 1bsh s VAL 25 CO -0.15 0.38 -0.12 0.28 -0.31 0.00 0.00 175.10 175.18 1bsh s THR 26 N 0.73 0.97 0.00 5.32 -1.32 -0.93 -3.37 115.64 117.03 1bsh s THR 26 Ca 0.09 -0.57 0.00 0.00 -1.21 0.00 0.00 61.69 60.01 1bsh s THR 26 Cb -0.12 -0.82 0.00 0.00 -1.51 0.00 0.00 72.50 70.05 1bsh s THR 26 CO 0.02 0.24 0.00 0.61 -2.21 0.00 0.00 174.62 173.28 1bsh n GLY 27 N 2.69 -0.12 0.00 6.08 0.00 -1.26 -2.84 105.19 109.74 1bsh n GLY 27 Ca -0.14 -0.09 0.00 0.00 0.00 0.00 0.00 46.02 45.79 1bsh n GLY 27 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1bsh n SER 28 N 0.00 0.00 -2.19 1.61 3.41 -1.26 -4.22 113.62 110.96 1bsh n SER 28 Ca 0.00 0.00 -0.19 0.00 -0.26 0.00 0.00 58.87 58.42 1bsh n SER 28 Cb 0.00 0.00 -0.08 0.00 -0.26 0.00 0.00 64.21 63.87 1bsh n SER 28 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1bsh n GLU 29 N 0.00 2.11 0.00 4.33 4.71 -1.26 -4.81 120.64 125.72 1bsh n GLU 29 Ca 0.00 -1.65 0.00 0.00 -0.01 0.00 0.00 57.16 55.50 1bsh n GLU 29 Cb 0.00 -1.96 0.00 0.00 -1.01 0.00 0.00 31.44 28.47 1bsh n GLU 29 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1bsh n GLY 30 N 1.40 2.64 0.00 0.62 0.00 -1.26 -5.13 105.19 103.46 1bsh n GLY 30 Ca 0.42 -0.20 0.00 0.00 0.00 0.00 0.00 46.02 46.24 1bsh n GLY 30 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1bsh n GLU 31 N 0.00 0.00 -3.97 1.61 0.00 -1.26 -4.78 120.64 112.23 1bsh n GLU 31 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 57.16 57.04 1bsh n GLU 31 Cb 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 31.44 31.42 1bsh n GLU 31 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.13 176.62 1bsh s LEU 32 N 0.00 0.58 0.00 -1.84 1.43 -1.22 -5.02 118.68 112.61 1bsh s LEU 32 Ca 0.00 -1.32 0.00 0.00 -1.03 0.00 0.00 54.13 51.78 1bsh s LEU 32 Cb 0.00 2.05 0.00 0.00 0.03 0.00 0.00 46.19 48.27 1bsh s LEU 32 CO 0.00 -1.45 0.00 0.61 0.23 0.00 0.00 176.35 175.74 1bsh n GLY 33 N -0.55 2.35 3.40 -3.19 0.00 -1.26 -1.66 105.19 104.28 1bsh n GLY 33 Ca -0.03 -0.20 -0.13 0.00 0.00 0.00 0.00 46.02 45.66 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 2.24 -0.00 0.31 -0.61 -1.09 -1.26 -4.83 121.20 115.95 1bsh s ILE 34 Ca 0.00 0.01 0.05 0.00 -2.23 0.00 0.00 60.65 58.48 1bsh s ILE 34 Cb 0.00 -0.71 -0.03 0.00 -1.58 0.00 0.00 42.46 40.14 1bsh s ILE 34 CO 0.00 0.00 0.22 -0.72 -1.23 0.00 0.00 174.94 173.21 1bsh s TYR 35 N 0.48 1.64 -2.00 3.97 1.13 -1.26 -2.85 117.35 118.45 1bsh s TYR 35 Ca -0.02 -1.53 0.04 0.00 -1.41 0.00 0.00 57.07 54.15 1bsh s TYR 35 Cb -0.04 -0.76 0.25 0.00 -1.10 0.00 0.00 41.96 40.31 1bsh s TYR 35 CO -0.02 -0.72 0.89 -0.35 -2.51 0.00 0.00 175.55 172.84 1bsh n PRO 36 N -0.59 0.70 -0.03 -3.49 -0.04 -1.26 -2.51 135.00 127.79 1bsh n PRO 36 Ca 0.04 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.50 1bsh n PRO 36 Cb 0.64 -1.09 0.00 0.00 -0.04 0.00 0.00 33.50 33.01 1bsh n PRO 36 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1bsh n GLY 37 N 0.24 -0.56 3.68 0.55 0.00 -1.26 -5.00 105.19 102.84 1bsh n GLY 37 Ca 0.03 -0.03 -0.48 0.00 0.00 0.00 0.00 46.02 45.54 1bsh n GLY 37 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 1bsh n HIS 38 N -0.21 2.25 -0.54 1.61 -0.00 -1.04 -4.91 115.22 112.37 1bsh n HIS 38 Ca 0.00 0.15 -0.17 0.00 0.46 0.00 0.00 57.72 58.16 1bsh n HIS 38 Cb 0.43 -2.60 0.14 0.00 -0.12 0.00 0.00 29.99 27.84 1bsh n HIS 38 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 1bsh n ALA 39 N 5.33 -0.45 -2.46 1.57 0.00 -1.26 -4.72 120.51 118.52 1bsh n ALA 39 Ca 0.21 -0.98 -0.39 0.00 0.00 0.00 0.00 53.44 52.28 1bsh n ALA 39 Cb 0.28 -0.82 -0.02 0.00 0.00 0.00 0.00 19.45 18.89 1bsh n ALA 39 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 1bsh s PRO 40 N -3.38 3.62 -0.12 0.00 0.04 -1.26 -4.86 135.00 129.04 1bsh s PRO 40 Ca 0.34 -1.70 -0.09 0.00 0.04 0.00 0.00 61.00 59.59 1bsh s PRO 40 Cb -0.06 -5.45 -0.04 0.00 0.04 0.00 0.00 34.50 28.99 1bsh s PRO 40 CO 0.32 -2.62 0.19 -0.51 0.04 0.00 0.00 177.00 174.41 1bsh s LEU 41 N 5.80 4.36 -0.47 -3.56 2.01 -1.26 -5.00 118.68 120.56 1bsh s LEU 41 Ca 0.56 0.51 0.06 0.00 0.01 0.00 0.00 54.13 55.28 1bsh s LEU 41 Cb 0.02 -2.17 0.23 0.00 0.01 0.00 0.00 46.19 44.28 1bsh s LEU 41 CO 0.07 0.34 0.75 0.18 1.01 0.00 0.00 176.35 178.69 1bsh n LEU 42 N 2.33 -2.32 0.00 1.79 4.77 -1.26 -1.94 117.00 120.37 1bsh n LEU 42 Ca -0.18 -3.54 0.00 0.00 -0.03 0.00 0.00 56.01 52.26 1bsh n LEU 42 Cb 0.54 0.77 0.00 0.00 -2.33 0.00 0.00 43.42 42.39 1bsh n LEU 42 CO 0.34 1.99 0.00 0.35 -1.33 0.00 0.00 177.39 178.73 1bsh n THR 43 N 1.98 0.00 -2.99 -5.08 -2.24 -1.15 -5.02 114.28 99.78 1bsh n THR 43 Ca 0.15 0.00 -0.17 0.00 -2.27 0.00 0.00 64.05 61.75 1bsh n THR 43 Cb 0.59 0.00 0.01 0.00 -2.10 0.00 0.00 70.33 68.83 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 -1.79 4.48 0.35 6.98 0.00 -1.26 -2.38 121.76 128.14 1bsh s ALA 44 Ca 0.00 -1.64 0.03 0.00 0.00 0.00 0.00 51.96 50.35 1bsh s ALA 44 Cb 0.00 -1.66 -0.04 0.00 0.00 0.00 0.00 23.12 21.41 1bsh s ALA 44 CO 0.00 -0.31 0.10 0.42 0.00 0.00 0.00 175.76 175.97 1bsh s ILE 45 N -2.38 0.77 0.46 0.00 1.01 -0.65 -4.57 121.20 115.84 1bsh s ILE 45 Ca 0.55 -2.00 0.07 0.00 0.00 0.00 0.00 60.65 59.27 1bsh s ILE 45 Cb -0.10 -2.55 -0.01 0.00 0.01 0.00 0.00 42.46 39.80 1bsh s ILE 45 CO 0.33 0.00 0.29 -0.54 0.00 0.00 0.00 174.94 175.02 1bsh s LYS 46 N -3.83 2.31 0.83 2.79 3.01 -1.26 -3.53 119.74 120.05 1bsh s LYS 46 Ca 0.31 -1.85 -0.14 0.00 -1.01 0.00 0.00 55.97 53.28 1bsh s LYS 46 Cb 0.06 -2.09 0.19 0.00 -1.01 0.00 0.00 37.83 34.98 1bsh s LYS 46 CO 0.15 -0.30 1.05 -0.35 0.51 0.00 0.00 175.35 176.40 1bsh n PRO 47 N -1.48 -1.34 0.00 -1.68 -0.04 -1.17 -3.16 135.00 126.13 1bsh n PRO 47 Ca -0.01 -1.63 0.00 0.00 -0.04 0.00 0.00 63.50 61.82 1bsh n PRO 47 Cb 0.64 -1.15 0.00 0.00 -0.04 0.00 0.00 33.50 32.95 1bsh n PRO 47 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1bsh n GLY 48 N -2.27 0.81 3.79 0.55 0.00 -1.12 -4.30 105.19 102.65 1bsh n GLY 48 Ca 0.13 -1.99 -0.26 0.00 0.00 0.00 0.00 46.02 43.90 1bsh n GLY 48 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 1bsh s MET 49 N -1.34 2.25 -0.03 1.61 0.23 -1.13 -2.91 119.30 117.97 1bsh s MET 49 Ca 0.00 -1.93 -0.10 0.00 -1.03 0.00 0.00 55.69 52.64 1bsh s MET 49 Cb 0.00 -1.98 0.01 0.00 -1.53 0.00 0.00 34.83 31.33 1bsh s MET 49 CO 0.00 -0.26 0.22 -1.50 -2.03 0.00 0.00 175.02 171.45 1bsh s ILE 50 N -2.66 0.05 0.28 3.16 2.07 -0.08 -2.20 121.20 121.82 1bsh s ILE 50 Ca 0.36 -0.41 0.12 0.00 -1.41 0.00 0.00 60.65 59.31 1bsh s ILE 50 Cb 0.02 -0.46 -0.05 0.00 0.13 0.00 0.00 42.46 42.10 1bsh s ILE 50 CO 0.20 -0.23 -0.19 -0.13 -1.91 0.00 0.00 174.94 172.69 1bsh s ARG 51 N -0.89 1.66 0.11 3.50 0.52 -0.20 -2.22 118.95 121.43 1bsh s ARG 51 Ca -0.10 -1.77 -0.17 0.00 -0.52 0.00 0.00 55.73 53.18 1bsh s ARG 51 Cb -0.05 -1.72 0.04 0.00 0.52 0.00 0.00 34.95 33.73 1bsh s ARG 51 CO 0.02 0.31 0.41 -1.50 0.02 0.00 0.00 175.30 174.56 1bsh s ILE 52 N -2.55 0.07 -0.27 1.52 2.07 -0.91 -0.10 121.20 121.04 1bsh s ILE 52 Ca 0.30 -0.54 -0.04 0.00 -1.41 0.00 0.00 60.65 58.96 1bsh s ILE 52 Cb -0.04 -1.12 0.09 0.00 0.13 0.00 0.00 42.46 41.52 1bsh s ILE 52 CO 0.15 -0.30 0.12 -0.69 -1.91 0.00 0.00 174.94 172.30 1bsh s VAL 53 N -3.54 0.07 0.35 4.00 1.01 0.18 -1.76 120.40 120.71 1bsh s VAL 53 Ca 0.01 -0.73 -0.27 0.00 0.00 0.00 0.00 61.98 60.99 1bsh s VAL 53 Cb 0.01 -1.00 -0.12 0.00 0.00 0.00 0.00 36.38 35.27 1bsh s VAL 53 CO -0.10 -0.63 1.06 0.29 0.00 0.00 0.00 175.10 175.72 1bsh n LYS 54 N 5.20 1.51 -0.41 2.72 5.02 -1.25 -0.44 118.16 130.51 1bsh n LYS 54 Ca -0.06 0.53 -0.09 0.00 -2.02 0.00 0.00 58.31 56.67 1bsh n LYS 54 Cb 0.43 -2.01 -0.08 0.00 -0.02 0.00 0.00 35.03 33.36 1bsh n LYS 54 CO 0.00 0.00 0.00 0.94 -0.52 0.00 0.00 177.40 177.82 1bsh n GLN 55 N 0.49 -0.41 -0.93 1.97 7.27 -1.26 -2.12 117.38 122.39 1bsh n GLN 55 Ca 0.08 1.51 0.02 0.00 0.07 0.00 0.00 57.00 58.68 1bsh n GLN 55 Cb 0.35 -2.22 0.16 0.00 2.41 0.00 0.00 30.24 30.95 1bsh n GLN 55 CO 0.00 0.00 0.00 0.72 0.07 0.00 0.00 177.06 177.85 1bsh n HIS 56 N -5.28 0.41 0.00 3.69 8.25 -1.26 -4.74 115.22 116.29 1bsh n HIS 56 Ca 0.03 -1.51 0.00 0.00 -0.26 0.00 0.00 57.72 55.98 1bsh n HIS 56 Cb 0.28 -0.25 0.00 0.00 1.12 0.00 0.00 29.99 31.14 1bsh n HIS 56 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1bsh n GLY 57 N -0.89 0.69 0.00 -1.41 0.00 -0.90 -5.13 105.19 97.55 1bsh n GLY 57 Ca 0.21 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.23 1bsh n GLY 57 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1bsh n HIS 58 N 0.00 0.00 0.00 1.61 8.25 -1.26 -4.87 115.22 118.95 1bsh n HIS 58 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 1bsh n HIS 58 Cb 0.00 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.11 1bsh n HIS 58 CO 0.00 0.00 0.00 -0.85 0.64 0.00 0.00 176.34 176.13 1bsh n GLU 59 N -0.99 0.00 -4.28 -0.41 0.00 -1.26 -3.78 120.64 109.92 1bsh n GLU 59 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 57.16 57.01 1bsh n GLU 59 Cb 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 31.44 31.34 1bsh n GLU 59 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.13 175.92 1bsh s GLU 60 N -1.77 1.16 -0.15 3.44 2.02 -0.72 -4.93 118.70 117.75 1bsh s GLU 60 Ca 0.00 -1.52 0.01 0.00 0.02 0.00 0.00 54.97 53.48 1bsh s GLU 60 Cb 0.00 -0.68 0.00 0.00 0.10 0.00 0.00 34.13 33.55 1bsh s GLU 60 CO 0.00 0.04 -0.18 -0.06 0.02 0.00 0.00 175.26 175.09 1bsh s PHE 61 N -3.31 2.74 0.18 1.61 0.40 -1.26 -2.14 117.98 116.21 1bsh s PHE 61 Ca 0.20 -1.15 0.01 0.00 -0.60 0.00 0.00 56.93 55.39 1bsh s PHE 61 Cb 0.03 -1.86 -0.04 0.00 0.51 0.00 0.00 43.02 41.65 1bsh s PHE 61 CO 0.03 -0.52 0.05 0.42 0.70 0.00 0.00 175.22 175.90 1bsh s ILE 62 N 0.81 0.41 -0.07 0.64 1.01 -0.94 -1.92 121.20 121.13 1bsh s ILE 62 Ca -0.06 -1.97 -0.17 0.00 0.00 0.00 0.00 60.65 58.45 1bsh s ILE 62 Cb -0.15 -2.26 0.04 0.00 0.01 0.00 0.00 42.46 40.09 1bsh s ILE 62 CO -0.01 -0.31 0.41 -0.47 0.00 0.00 0.00 174.94 174.56 1bsh s TYR 63 N -3.85 -0.36 0.10 3.97 6.14 -1.24 -0.90 117.35 121.22 1bsh s TYR 63 Ca 0.29 0.72 0.00 0.00 0.64 0.00 0.00 57.07 58.72 1bsh s TYR 63 Cb 0.07 0.17 -0.00 0.00 0.42 0.00 0.00 41.96 42.61 1bsh s TYR 63 CO 0.06 -0.36 0.13 1.47 0.64 0.00 0.00 175.55 177.49 1bsh n LEU 64 N 1.82 0.00 -0.37 6.97 -0.00 -1.15 -2.40 117.00 121.87 1bsh n LEU 64 Ca -0.18 -0.86 0.06 0.00 -0.00 0.00 0.00 56.01 55.03 1bsh n LEU 64 Cb 0.57 0.68 0.13 0.00 -0.00 0.00 0.00 43.42 44.79 1bsh n LEU 64 CO 0.19 -0.18 0.59 -1.20 -0.00 0.00 0.00 177.39 176.79 1bsh n SER 65 N -2.16 2.73 0.00 1.45 7.64 -1.25 -2.79 113.62 119.24 1bsh n SER 65 Ca 0.01 -2.46 0.00 0.00 1.01 0.00 0.00 58.87 57.42 1bsh n SER 65 Cb 0.17 -0.27 0.00 0.00 -1.01 0.00 0.00 64.21 63.10 1bsh n SER 65 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1bsh n GLY 66 N -0.45 -0.33 0.00 0.23 0.00 -1.19 -3.03 105.19 100.43 1bsh n GLY 66 Ca 0.11 -1.54 0.00 0.00 0.00 0.00 0.00 46.02 44.59 1bsh n GLY 66 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1bsh n GLY 67 N 0.18 0.04 2.71 -0.02 0.00 -1.22 -3.98 105.19 102.90 1bsh n GLY 67 Ca 0.00 0.50 -0.19 0.00 0.00 0.00 0.00 46.02 46.33 1bsh n GLY 67 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1bsh s ILE 68 N 1.66 -0.01 -0.14 -0.61 1.01 -0.64 -1.64 121.20 120.82 1bsh s ILE 68 Ca 0.00 0.33 -0.04 0.00 0.00 0.00 0.00 60.65 60.94 1bsh s ILE 68 Cb 0.00 -0.20 -0.03 0.00 0.01 0.00 0.00 42.46 42.23 1bsh s ILE 68 CO 0.00 0.17 0.01 -0.22 0.00 0.00 0.00 174.94 174.90 1bsh s LEU 69 N 1.89 3.55 0.02 2.97 0.20 -1.00 -1.40 118.68 124.90 1bsh s LEU 69 Ca 0.02 0.04 0.03 0.00 0.69 0.00 0.00 54.13 54.90 1bsh s LEU 69 Cb -0.12 -1.85 -0.01 0.00 -0.43 0.00 0.00 46.19 43.77 1bsh s LEU 69 CO -0.03 0.25 -0.09 -1.61 -0.29 0.00 0.00 176.35 174.57 1bsh s GLU 70 N -0.08 0.68 -0.07 1.98 2.02 -1.05 -2.92 118.70 119.26 1bsh s GLU 70 Ca 0.04 -0.50 0.00 0.00 0.02 0.00 0.00 54.97 54.53 1bsh s GLU 70 Cb -0.13 -0.62 -0.03 0.00 0.10 0.00 0.00 34.13 33.45 1bsh s GLU 70 CO 0.02 0.16 -0.06 0.54 0.02 0.00 0.00 175.26 175.94 1bsh s VAL 71 N -0.61 3.79 0.42 2.63 0.11 -0.82 -1.68 120.40 124.24 1bsh s VAL 71 Ca -0.00 -0.45 0.03 0.00 -2.93 0.00 0.00 61.98 58.64 1bsh s VAL 71 Cb -0.06 -2.56 -0.03 0.00 -1.53 0.00 0.00 36.38 32.21 1bsh s VAL 71 CO 0.00 0.60 0.10 -1.10 -3.33 0.00 0.00 175.10 171.37 1bsh s GLN 72 N -0.81 1.94 -1.04 1.54 -0.21 0.11 -4.82 119.66 116.37 1bsh s GLN 72 Ca 0.12 -2.18 -0.23 0.00 0.02 0.00 0.00 55.36 53.10 1bsh s GLN 72 Cb -0.11 -0.82 0.04 0.00 1.00 0.00 0.00 33.01 33.13 1bsh s GLN 72 CO 0.02 -0.41 1.52 -1.25 -2.12 0.00 0.00 175.29 173.04 1bsh s PRO 73 N -3.76 3.55 0.00 2.91 0.04 -1.26 -3.38 135.00 133.10 1bsh s PRO 73 Ca 0.22 -1.15 0.00 0.00 0.04 0.00 0.00 61.00 60.11 1bsh s PRO 73 Cb 0.03 -5.36 0.00 0.00 0.04 0.00 0.00 34.50 29.22 1bsh s PRO 73 CO 0.13 -2.31 0.00 0.41 0.04 0.00 0.00 177.00 175.27 1bsh n GLY 74 N 6.73 0.37 3.51 0.56 0.00 -1.26 -5.04 105.19 110.06 1bsh n GLY 74 Ca 0.35 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.25 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 -2.55 -0.48 0.35 1.61 4.22 -1.22 -2.55 114.94 114.32 1bsh s ASN 75 Ca 0.00 0.26 0.04 0.00 -2.14 0.00 0.00 52.86 51.02 1bsh s ASN 75 Cb 0.00 0.45 -0.03 0.00 1.28 0.00 0.00 41.25 42.94 1bsh s ASN 75 CO 0.00 -0.63 0.15 0.68 -2.04 0.00 0.00 177.10 175.26 1bsh s VAL 76 N -2.33 0.49 -0.28 3.54 -7.23 -0.56 0.05 120.40 114.07 1bsh s VAL 76 Ca -0.01 -2.00 0.02 0.00 -1.81 0.00 0.00 61.98 58.17 1bsh s VAL 76 Cb -0.01 -2.47 0.18 0.00 0.56 0.00 0.00 36.38 34.64 1bsh s VAL 76 CO -0.03 0.00 0.51 -0.89 -0.31 0.00 0.00 175.10 174.38 1bsh s THR 77 N -3.41 -0.84 -0.25 5.32 2.01 -0.67 -0.05 115.64 117.74 1bsh s THR 77 Ca 0.32 -0.08 -0.02 0.00 0.31 0.00 0.00 61.69 62.21 1bsh s THR 77 Cb 0.04 -0.96 0.02 0.00 0.01 0.00 0.00 72.50 71.61 1bsh s THR 77 CO 0.17 -0.09 -0.05 0.68 -0.69 0.00 0.00 174.62 174.64 1bsh s VAL 78 N 2.72 2.99 0.48 3.82 -7.23 0.59 -2.53 120.40 121.23 1bsh s VAL 78 Ca 0.13 -0.94 0.09 0.00 -1.81 0.00 0.00 61.98 59.45 1bsh s VAL 78 Cb -0.13 -2.50 0.04 0.00 0.56 0.00 0.00 36.38 34.35 1bsh s VAL 78 CO -0.24 0.22 0.65 -0.76 -0.31 0.00 0.00 175.10 174.66 1bsh s LEU 79 N 1.35 3.44 0.00 1.32 1.02 -0.49 -2.04 118.68 123.28 1bsh s LEU 79 Ca 0.01 -0.59 0.00 0.00 0.02 0.00 0.00 54.13 53.57 1bsh s LEU 79 Cb -0.16 -2.26 0.00 0.00 0.02 0.00 0.00 46.19 43.79 1bsh s LEU 79 CO -0.04 -0.97 0.00 0.00 0.02 0.00 0.00 176.35 175.36 1bsh n ALA 80 N -1.99 0.00 0.00 4.21 0.00 -0.49 -1.63 120.51 120.62 1bsh n ALA 80 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.55 1bsh n ALA 80 Cb 0.60 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.05 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 0.00 3.15 -4.68 0.00 9.92 -1.26 -4.18 116.55 119.50 1bsh n ASP 81 Ca 0.00 0.00 -0.28 0.00 -0.53 0.00 0.00 54.79 53.98 1bsh n ASP 81 Cb 0.00 0.29 -0.08 0.00 -0.64 0.00 0.00 41.12 40.70 1bsh n ASP 81 CO 0.00 0.00 0.00 -0.89 0.13 0.00 0.00 177.20 176.44 1bsh s THR 82 N -1.64 3.84 -0.21 -3.53 2.01 -1.26 -3.13 115.64 111.72 1bsh s THR 82 Ca 0.00 -1.28 -0.07 0.00 0.31 0.00 0.00 61.69 60.65 1bsh s THR 82 Cb 0.00 -2.90 0.09 0.00 0.01 0.00 0.00 72.50 69.71 1bsh s THR 82 CO 0.00 -0.04 0.43 0.00 -0.69 0.00 0.00 174.62 174.32 1bsh s ALA 83 N -1.59 -1.21 -0.32 7.40 0.00 -1.26 -3.89 121.76 120.88 1bsh s ALA 83 Ca 0.27 1.54 -0.02 0.00 0.00 0.00 0.00 51.96 53.75 1bsh s ALA 83 Cb -0.10 -1.36 0.12 0.00 0.00 0.00 0.00 23.12 21.78 1bsh s ALA 83 CO 0.19 -0.78 0.17 0.42 0.00 0.00 0.00 175.76 175.75 1bsh s ILE 84 N 2.63 0.14 1.00 0.00 1.09 -1.01 -5.00 121.20 120.05 1bsh s ILE 84 Ca -0.02 -1.30 -0.18 0.00 -1.10 0.00 0.00 60.65 58.05 1bsh s ILE 84 Cb -0.12 -1.12 -0.14 0.00 -1.06 0.00 0.00 42.46 40.02 1bsh s ILE 84 CO -0.13 -0.85 -0.80 -1.14 -0.10 0.00 0.00 174.94 171.92 1bsh n ARG 85 N 4.61 -0.05 0.01 2.79 0.63 -1.26 -3.61 116.66 119.78 1bsh n ARG 85 Ca 0.03 -0.01 0.23 0.00 -0.92 0.00 0.00 57.85 57.18 1bsh n ARG 85 Cb 0.39 -1.08 0.71 0.00 0.45 0.00 0.00 32.46 32.93 1bsh n ARG 85 CO 0.00 0.00 0.00 0.78 -2.51 0.00 0.00 177.63 175.90 1bsh h GLY 86 N -1.07 0.00 -6.27 5.14 0.00 -1.66 -3.31 103.07 95.91 1bsh h GLY 86 Ca -0.43 0.00 -0.25 0.00 0.00 0.00 0.00 47.33 46.65 1bsh h GLY 86 CO 0.24 0.00 -0.59 1.20 0.00 0.00 0.00 176.54 177.39 1bsh s GLN 87 N -4.65 0.60 -0.17 4.80 -0.21 -1.26 -3.74 119.66 115.03 1bsh s GLN 87 Ca -0.04 -0.43 -0.14 0.00 0.02 0.00 0.00 55.36 54.77 1bsh s GLN 87 Cb 0.16 -0.43 -0.07 0.00 1.00 0.00 0.00 33.01 33.68 1bsh s GLN 87 CO 0.57 -1.14 -0.20 -3.47 -2.12 0.00 0.00 175.29 168.93 1bsh n ASP 88 N 4.64 1.87 0.00 5.90 -0.08 -1.25 -4.97 116.55 122.66 1bsh n ASP 88 Ca 0.08 0.49 0.00 0.00 -1.51 0.00 0.00 54.79 53.84 1bsh n ASP 88 Cb 0.49 -0.84 0.00 0.00 2.34 0.00 0.00 41.12 43.11 1bsh n ASP 88 CO 0.00 0.00 0.00 0.18 0.12 0.00 0.00 177.20 177.50 1bsh n LEU 89 N -4.51 0.00 -4.44 -2.67 4.77 -1.26 -5.10 117.00 103.79 1bsh n LEU 89 Ca -0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 56.01 55.60 1bsh n LEU 89 Cb 0.45 0.00 -0.10 0.00 -2.33 0.00 0.00 43.42 41.44 1bsh n LEU 89 CO 0.14 0.00 -0.34 -1.81 -1.33 0.00 0.00 177.39 174.05 1bsh s ASP 90 N 0.37 2.70 -0.01 -1.43 1.01 -1.26 -5.05 116.67 113.00 1bsh s ASP 90 Ca 0.00 -1.23 0.08 0.00 0.71 0.00 0.00 52.55 52.11 1bsh s ASP 90 Cb 0.00 -0.16 -0.13 0.00 1.01 0.00 0.00 42.92 43.65 1bsh s ASP 90 CO 0.00 -0.40 0.18 -1.84 0.21 0.00 0.00 175.17 173.32 1bsh n GLU 91 N -0.61 0.27 0.10 8.23 0.28 -1.26 -4.52 120.64 123.13 1bsh n GLU 91 Ca -0.05 -0.08 0.01 0.00 -0.16 0.00 0.00 57.16 56.89 1bsh n GLU 91 Cb 0.64 -1.20 -0.02 0.00 1.43 0.00 0.00 31.44 32.30 1bsh n GLU 91 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1bsh h ALA 92 N 0.76 0.64 0.00 -1.84 0.00 -2.00 -3.20 119.26 113.63 1bsh h ALA 92 Ca 0.00 -0.60 0.00 0.00 0.00 0.00 0.00 54.91 54.31 1bsh h ALA 92 Cb 0.38 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.18 1bsh h ALA 92 CO 0.00 0.75 0.00 -2.13 0.00 0.00 0.00 179.25 177.87 1bsh n ARG 93 N -3.14 0.14 -0.02 0.00 0.63 -1.26 -1.85 116.66 111.16 1bsh n ARG 93 Ca -0.01 0.49 -0.11 0.00 -0.92 0.00 0.00 57.85 57.30 1bsh n ARG 93 Cb 0.78 -1.84 -0.14 0.00 0.45 0.00 0.00 32.46 31.71 1bsh n ARG 93 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1bsh n ALA 94 N -1.73 1.38 -0.35 5.13 0.00 -1.21 -3.53 120.51 120.21 1bsh n ALA 94 Ca 0.01 -0.76 0.04 0.00 0.00 0.00 0.00 53.44 52.73 1bsh n ALA 94 Cb 0.13 -0.78 0.19 0.00 0.00 0.00 0.00 19.45 18.99 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 0.01 1.00 0.00 0.00 2.86 -1.46 0.74 114.93 118.08 1bsh h MET 95 Ca -0.33 -0.06 0.00 0.00 -2.06 0.00 0.00 59.70 57.25 1bsh h MET 95 Cb 2.03 -0.23 0.00 0.00 0.06 0.00 0.00 31.60 33.46 1bsh h MET 95 CO 0.08 0.66 -0.08 1.49 1.06 0.00 0.00 176.91 180.12 1bsh h GLU 96 N 1.03 0.00 0.00 1.72 4.22 -1.70 -3.21 114.58 116.64 1bsh h GLU 96 Ca 0.44 0.00 -0.04 0.00 0.08 0.00 0.00 59.36 59.85 1bsh h GLU 96 Cb 0.31 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.55 1bsh h GLU 96 CO -0.22 0.00 -0.17 0.00 -2.18 0.00 0.00 179.01 176.44 1bsh h ALA 97 N 2.35 1.50 0.27 2.92 0.00 -0.89 -2.43 119.26 122.98 1bsh h ALA 97 Ca 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.76 1bsh h ALA 97 Cb 0.82 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.56 1bsh h ALA 97 CO 0.00 0.21 -0.31 -0.22 0.00 0.00 0.00 179.25 178.93 1bsh h LYS 98 N 0.00 -0.60 0.00 0.00 3.11 -1.54 -1.19 116.57 116.35 1bsh h LYS 98 Ca -0.00 0.04 0.00 0.00 -2.81 0.00 0.00 60.65 57.88 1bsh h LYS 98 Cb 0.35 0.14 0.00 0.00 -1.00 0.00 0.00 32.23 31.72 1bsh h LYS 98 CO 0.02 -0.40 0.00 -0.09 -2.81 0.00 0.00 179.45 176.17 1bsh h ARG 99 N -0.63 0.00 -0.35 1.90 2.43 -1.75 -2.81 114.38 113.18 1bsh h ARG 99 Ca -0.00 0.00 -0.04 0.00 -0.81 0.00 0.00 59.98 59.13 1bsh h ARG 99 Cb 0.59 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.12 1bsh h ARG 99 CO -0.09 0.00 0.07 0.87 -1.51 0.00 0.00 179.97 179.31 1bsh h LYS 100 N 0.00 0.52 0.00 0.20 1.79 -0.73 -2.23 116.57 116.12 1bsh h LYS 100 Ca 0.00 -0.09 -0.02 0.00 -2.18 0.00 0.00 60.65 58.36 1bsh h LYS 100 Cb 0.54 -0.09 -0.00 0.00 -1.58 0.00 0.00 32.23 31.10 1bsh h LYS 100 CO 0.00 0.50 -1.02 0.00 -1.08 0.00 0.00 179.45 177.85 1bsh h ALA 101 N 1.57 0.54 0.00 3.86 0.00 -1.22 -3.30 119.26 120.70 1bsh h ALA 101 Ca 0.12 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1bsh h ALA 101 Cb 0.23 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.06 1bsh h ALA 101 CO -0.00 0.13 0.00 1.49 0.00 0.00 0.00 179.25 180.87 1bsh h GLU 102 N 0.00 0.00 0.01 0.00 4.81 -1.21 -2.12 114.58 116.07 1bsh h GLU 102 Ca -0.02 0.00 -0.22 0.00 -0.13 0.00 0.00 59.36 58.99 1bsh h GLU 102 Cb 1.08 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 30.43 1bsh h GLU 102 CO 0.01 0.00 -1.05 1.49 -0.73 0.00 0.00 179.01 178.72 1bsh h GLU 103 N 0.00 0.02 0.06 1.92 4.81 -1.61 -3.18 114.58 116.60 1bsh h GLU 103 Ca 0.00 -0.03 -0.25 0.00 -0.13 0.00 0.00 59.36 58.95 1bsh h GLU 103 Cb 0.29 0.01 -0.02 0.00 0.63 0.00 0.00 28.75 29.67 1bsh h GLU 103 CO 0.00 0.99 -1.22 0.45 -0.73 0.00 0.00 179.01 178.50 1bsh h HIS 104 N 0.01 0.22 -0.30 0.92 3.86 -1.58 -3.21 115.15 115.06 1bsh h HIS 104 Ca -0.03 -0.16 -0.05 0.00 -1.16 0.00 0.00 60.37 58.97 1bsh h HIS 104 Cb 1.80 -0.01 -0.03 0.00 1.06 0.00 0.00 27.41 30.23 1bsh h HIS 104 CO 0.00 1.14 0.06 -0.89 0.86 0.00 0.00 177.93 179.11 1bsh n ILE 105 N -3.39 1.41 0.29 2.45 5.41 -0.97 -4.22 119.36 120.33 1bsh n ILE 105 Ca -0.07 -0.68 0.15 0.00 1.00 0.00 0.00 62.75 63.16 1bsh n ILE 105 Cb 0.99 -0.48 0.90 0.00 -0.71 0.00 0.00 39.64 40.35 1bsh n ILE 105 CO 0.00 0.00 0.00 -1.28 0.00 0.00 0.00 176.55 175.27 1bsh h SER 106 N 1.53 0.00 -5.49 4.38 0.87 -1.55 -3.43 113.55 109.85 1bsh h SER 106 Ca 0.06 0.00 -0.20 0.00 -1.23 0.00 0.00 61.79 60.41 1bsh h SER 106 Cb 1.31 0.00 -0.15 0.00 -0.44 0.00 0.00 62.40 63.12 1bsh h SER 106 CO 0.28 0.02 -0.64 -0.44 -0.53 0.00 0.00 176.83 175.53 1bsh s SER 107 N -6.11 0.25 -0.28 6.23 0.01 -1.26 -5.14 113.70 107.39 1bsh s SER 107 Ca -0.05 -1.28 -0.20 0.00 1.31 0.00 0.00 55.95 55.74 1bsh s SER 107 Cb 0.15 0.33 0.11 0.00 0.21 0.00 0.00 66.02 66.81 1bsh s SER 107 CO 0.55 -0.77 0.87 -0.55 0.41 0.00 0.00 173.24 173.75 1bsh s SER 108 N -3.09 -0.65 0.38 2.44 0.15 -1.26 -4.91 113.70 106.77 1bsh s SER 108 Ca 0.30 1.11 -0.11 0.00 0.70 0.00 0.00 55.95 57.95 1bsh s SER 108 Cb 0.07 1.21 0.04 0.00 -1.71 0.00 0.00 66.02 65.64 1bsh s SER 108 CO 0.06 -0.18 0.70 -2.28 1.20 0.00 0.00 173.24 172.73 1bsh s HIS 109 N 0.99 0.46 0.12 3.44 2.46 -1.26 -4.99 115.29 116.51 1bsh s HIS 109 Ca -0.05 -1.00 0.00 0.00 0.47 0.00 0.00 55.06 54.48 1bsh s HIS 109 Cb -0.05 0.55 0.00 0.00 -0.13 0.00 0.00 32.58 32.95 1bsh s HIS 109 CO -0.12 -1.46 0.00 0.41 -2.47 0.00 0.00 174.74 171.10 1bsh n GLY 110 N -0.55 -2.07 3.70 1.59 0.00 -1.26 -3.66 105.19 102.94 1bsh n GLY 110 Ca -0.06 -1.37 -0.36 0.00 0.00 0.00 0.00 46.02 44.23 1bsh n GLY 110 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1bsh s ASP 111 N -4.11 6.26 -0.12 1.61 1.01 -1.26 -4.32 116.67 115.73 1bsh s ASP 111 Ca 0.00 0.29 0.00 0.00 0.71 0.00 0.00 52.55 53.55 1bsh s ASP 111 Cb 0.00 -2.13 0.00 0.00 1.01 0.00 0.00 42.92 41.80 1bsh s ASP 111 CO 0.00 0.09 0.00 1.33 0.21 0.00 0.00 175.17 176.80 1bsh n VAL 112 N 3.92 -0.05 0.00 -1.27 0.24 -1.26 -4.80 118.33 115.10 1bsh n VAL 112 Ca -0.14 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.16 1bsh n VAL 112 Cb 0.52 -0.18 0.00 0.00 -1.47 0.00 0.00 33.84 32.71 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 -1.06 0.00 0.09 -1.34 2.03 -1.26 -3.85 116.55 111.16 1bsh n ASP 113 Ca -0.02 0.00 0.12 0.00 0.52 0.00 0.00 54.79 55.42 1bsh n ASP 113 Cb 0.42 0.00 0.45 0.00 -0.72 0.00 0.00 41.12 41.27 1bsh n ASP 113 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1bsh n TYR 114 N 0.00 0.67 0.16 -0.67 4.19 -1.24 -2.59 117.16 117.68 1bsh n TYR 114 Ca 0.00 0.22 0.02 0.00 3.31 0.00 0.00 57.90 61.45 1bsh n TYR 114 Cb 0.00 -0.86 0.24 0.00 0.49 0.00 0.00 39.34 39.21 1bsh n TYR 114 CO 0.00 0.00 0.00 0.00 0.91 0.00 0.00 176.86 177.77 1bsh h ALA 115 N 2.49 0.98 -0.03 2.98 0.00 -1.80 -2.28 119.26 121.61 1bsh h ALA 115 Ca 0.00 -0.46 -0.10 0.00 0.00 0.00 0.00 54.91 54.35 1bsh h ALA 115 Cb 0.53 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 18.24 1bsh h ALA 115 CO 0.00 0.63 -0.38 1.96 0.00 0.00 0.00 179.25 181.46 1bsh h GLN 116 N 0.00 0.30 0.00 0.00 1.08 -1.60 -3.14 115.11 111.75 1bsh h GLN 116 Ca -0.01 -0.29 -0.03 0.00 -1.45 0.00 0.00 58.65 56.88 1bsh h GLN 116 Cb 1.01 0.07 -0.00 0.00 -0.05 0.00 0.00 27.48 28.51 1bsh h GLN 116 CO 0.07 0.97 -0.12 0.00 -0.95 0.00 0.00 178.83 178.79 1bsh h ALA 117 N 0.34 1.13 0.00 3.87 0.00 -1.63 -1.70 119.26 121.28 1bsh h ALA 117 Ca -0.04 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.76 1bsh h ALA 117 Cb 1.08 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.85 1bsh h ALA 117 CO 0.08 0.15 0.00 -1.13 0.00 0.00 0.00 179.25 178.35 1bsh n SER 118 N -3.42 0.00 0.03 0.00 3.41 -0.86 -1.94 113.62 110.85 1bsh n SER 118 Ca -0.01 0.07 0.13 0.00 -0.26 0.00 0.00 58.87 58.79 1bsh n SER 118 Cb 0.30 -0.29 0.34 0.00 -0.26 0.00 0.00 64.21 64.30 1bsh n SER 118 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1bsh n ALA 119 N -1.29 2.87 0.58 7.33 0.00 -0.64 -3.41 120.51 125.95 1bsh n ALA 119 Ca 0.08 -0.21 0.11 0.00 0.00 0.00 0.00 53.44 53.42 1bsh n ALA 119 Cb 0.13 -1.28 0.44 0.00 0.00 0.00 0.00 19.45 18.75 1bsh n ALA 119 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 1bsh n GLU 120 N -1.80 0.12 0.22 0.00 -0.00 -0.82 -3.14 120.64 115.22 1bsh n GLU 120 Ca 0.05 0.26 -0.10 0.00 -0.00 0.00 0.00 57.16 57.37 1bsh n GLU 120 Cb 0.38 -1.69 -0.05 0.00 -0.00 0.00 0.00 31.44 30.09 1bsh n GLU 120 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.13 178.38 1bsh h LEU 121 N 0.00 -0.53 -0.10 -1.84 5.85 -1.76 -2.74 115.31 114.19 1bsh h LEU 121 Ca 0.00 0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.74 1bsh h LEU 121 Cb 0.43 0.14 0.00 0.00 0.37 0.00 0.00 40.66 41.60 1bsh h LEU 121 CO 0.00 -0.15 0.00 0.00 -0.34 0.00 0.00 178.44 177.95 1bsh n ALA 122 N -2.67 1.31 0.10 1.25 0.00 -1.23 -1.80 120.51 117.46 1bsh n ALA 122 Ca -0.08 -0.01 -0.15 0.00 0.00 0.00 0.00 53.44 53.21 1bsh n ALA 122 Cb 0.25 -1.13 -0.14 0.00 0.00 0.00 0.00 19.45 18.43 1bsh n ALA 122 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.50 177.28 1bsh h LYS 123 N 0.00 0.24 0.00 0.00 3.11 -1.47 -3.23 116.57 115.22 1bsh h LYS 123 Ca 0.00 -0.41 0.00 0.00 -2.81 0.00 0.00 60.65 57.43 1bsh h LYS 123 Cb 0.12 0.15 0.00 0.00 -1.00 0.00 0.00 32.23 31.50 1bsh h LYS 123 CO 0.00 1.18 -0.18 0.00 -2.81 0.00 0.00 179.45 177.65 1bsh n ALA 124 N -2.52 2.46 0.77 5.00 0.00 -0.75 -3.21 120.51 122.27 1bsh n ALA 124 Ca -0.08 -0.09 0.09 0.00 0.00 0.00 0.00 53.44 53.37 1bsh n ALA 124 Cb 1.02 -1.38 0.44 0.00 0.00 0.00 0.00 19.45 19.52 1bsh n ALA 124 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 1bsh n ILE 125 N -2.24 0.57 0.05 0.00 2.08 -1.14 -2.79 119.36 115.88 1bsh n ILE 125 Ca 0.05 0.14 -0.10 0.00 0.56 0.00 0.00 62.75 63.40 1bsh n ILE 125 Cb 0.44 -0.82 0.03 0.00 -0.75 0.00 0.00 39.64 38.54 1bsh n ILE 125 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 1bsh h ALA 126 N 2.77 0.59 0.00 -1.39 0.00 -1.69 -2.93 119.26 116.61 1bsh h ALA 126 Ca 0.00 -0.60 -0.03 0.00 0.00 0.00 0.00 54.91 54.27 1bsh h ALA 126 Cb 0.27 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.99 1bsh h ALA 126 CO 0.00 0.76 -0.16 1.96 0.00 0.00 0.00 179.25 181.81 1bsh h GLN 127 N 0.29 0.00 0.00 0.00 4.20 -1.76 -2.42 115.11 115.43 1bsh h GLN 127 Ca -0.03 0.00 -0.00 0.00 0.06 0.00 0.00 58.65 58.68 1bsh h GLN 127 Cb 1.30 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 29.08 1bsh h GLN 127 CO 0.13 0.16 -0.02 1.25 -0.67 0.00 0.00 178.83 179.67 1bsh h LEU 128 N 0.00 0.00 0.18 1.46 6.46 -1.64 -2.84 115.31 118.94 1bsh h LEU 128 Ca -0.00 0.00 -0.34 0.00 -0.12 0.00 0.00 57.88 57.42 1bsh h LEU 128 Cb 0.61 0.00 0.01 0.00 -0.73 0.00 0.00 40.66 40.56 1bsh h LEU 128 CO 0.02 0.02 -1.67 0.03 -0.62 0.00 0.00 178.44 176.22 1bsh h ARG 129 N 0.00 0.39 0.00 1.25 2.47 -1.51 -2.99 114.38 113.99 1bsh h ARG 129 Ca -0.00 -0.66 0.00 0.00 -1.26 0.00 0.00 59.98 58.06 1bsh h ARG 129 Cb 0.49 0.25 0.00 0.00 -1.65 0.00 0.00 29.97 29.06 1bsh h ARG 129 CO 0.00 1.32 0.00 -0.39 0.56 0.00 0.00 179.97 181.46 1bsh h VAL 130 N 0.04 0.00 0.02 2.04 -1.51 -1.53 -1.61 116.25 113.70 1bsh h VAL 130 Ca -0.33 -0.28 -0.31 0.00 -1.23 0.00 0.00 66.70 64.55 1bsh h VAL 130 Cb 2.05 1.10 -0.05 0.00 -2.13 0.00 0.00 31.29 32.26 1bsh h VAL 130 CO 0.17 0.00 -1.81 2.30 -1.23 0.00 0.00 177.57 177.00 1bsh n ILE 131 N -2.60 1.62 0.07 7.19 -5.35 -1.08 -2.97 119.36 116.24 1bsh n ILE 131 Ca 0.01 -0.77 -0.09 0.00 -0.27 0.00 0.00 62.75 61.63 1bsh n ILE 131 Cb 0.22 -1.12 -0.12 0.00 -1.74 0.00 0.00 39.64 36.87 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 0.01 0.05 0.24 6.28 4.39 -1.32 -3.04 114.58 121.20 1bsh h GLU 132 Ca -0.33 -0.08 -0.33 0.00 0.34 0.00 0.00 59.36 58.96 1bsh h GLU 132 Cb 2.03 0.03 0.04 0.00 -0.10 0.00 0.00 28.75 30.75 1bsh h GLU 132 CO 0.08 1.04 -1.44 -0.07 -1.16 0.00 0.00 179.01 177.45 1bsh h LEU 133 N 0.01 0.84 -1.32 1.33 4.07 -1.46 -3.15 115.31 115.64 1bsh h LEU 133 Ca -0.03 -0.91 -0.04 0.00 0.08 0.00 0.00 57.88 56.98 1bsh h LEU 133 Cb 1.81 -0.27 -0.02 0.00 1.08 0.00 0.00 40.66 43.26 1bsh h LEU 133 CO 0.14 1.70 0.04 0.71 -1.08 0.00 0.00 178.44 179.95 1bsh h THR 134 N 0.14 1.18 0.00 0.22 1.35 -1.63 -0.38 112.91 113.78 1bsh h THR 134 Ca -0.25 -0.66 0.00 0.00 -0.55 0.00 0.00 66.41 64.95 1bsh h THR 134 Cb 2.13 0.87 0.00 0.00 -1.73 0.00 0.00 68.15 69.43 1bsh h THR 134 CO 0.27 0.23 0.00 0.07 -0.25 0.00 0.00 175.52 175.84 1bsh h LYS 135 N 0.49 0.00 0.00 4.72 5.09 -1.59 -3.09 116.57 122.20 1bsh h LYS 135 Ca 0.11 0.00 -0.02 0.00 0.09 0.00 0.00 60.65 60.83 1bsh h LYS 135 Cb 0.25 0.00 -0.04 0.00 0.10 0.00 0.00 32.23 32.54 1bsh h LYS 135 CO 0.00 0.00 -0.53 1.17 -2.09 0.00 0.00 179.45 178.00 1bsh n LYS 136 N -2.45 1.42 0.00 0.07 4.81 -0.35 -4.87 118.16 116.78 1bsh n LYS 136 Ca 0.03 -3.15 0.00 0.00 -0.87 0.00 0.00 58.31 54.33 1bsh n LYS 136 Cb 0.33 -1.45 0.00 0.00 0.02 0.00 0.00 35.03 33.93 1bsh n LYS 136 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1bsh n ALA 137 N -0.97 2.19 -0.45 3.14 0.00 -0.30 -4.99 120.51 119.13 1bsh n ALA 137 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.62 1bsh n ALA 137 Cb 0.73 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.18 1bsh n ALA 137 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 177.50 177.38