#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wsh n HIS -1 N 0.00 -3.82 0.00 4.41 -0.00 -1.26 -0.47 115.22 114.08 2wsh n HIS -1 Ca 0.00 -0.51 0.00 0.00 -0.00 0.00 0.00 57.72 57.21 2wsh n HIS -1 Cb 0.00 -0.38 0.00 0.00 -0.00 0.00 0.00 29.99 29.61 2wsh n HIS -1 CO 0.00 0.00 0.00 1.63 -0.00 0.00 0.00 176.34 177.97 2wsh n LYS 2 N -2.02 0.00 0.04 1.57 4.76 -1.26 -2.57 118.16 118.67 2wsh n LYS 2 Ca 0.07 0.00 -0.13 0.00 -2.87 0.00 0.00 58.31 55.38 2wsh n LYS 2 Cb 0.23 0.00 -0.09 0.00 -1.84 0.00 0.00 35.03 33.33 2wsh n LYS 2 CO 0.00 0.00 0.00 0.93 -1.37 0.00 0.00 177.40 176.96 2wsh h GLU 3 N 0.00 -0.08 -0.62 1.97 5.08 -1.98 -2.60 114.58 116.35 2wsh h GLU 3 Ca 0.00 0.01 0.09 0.00 -1.00 0.00 0.00 59.36 58.46 2wsh h GLU 3 Cb 0.00 0.02 -0.07 0.00 0.50 0.00 0.00 28.75 29.20 2wsh h GLU 3 CO 0.00 0.22 0.25 0.82 -1.00 0.00 0.00 179.01 179.30 2wsh h ILE 4 N -0.38 0.79 -0.45 3.13 2.04 -1.91 -1.89 117.51 118.83 2wsh h ILE 4 Ca -0.01 -0.15 0.06 0.00 1.00 0.00 0.00 64.86 65.77 2wsh h ILE 4 Cb 0.34 0.31 -0.06 0.00 -0.74 0.00 0.00 36.82 36.67 2wsh h ILE 4 CO 0.01 0.08 0.13 0.00 0.00 0.00 0.00 178.15 178.38 2wsh h ALA 5 N 1.41 0.53 -0.15 1.87 0.00 -1.81 -1.28 119.26 119.83 2wsh h ALA 5 Ca 0.31 0.07 -0.02 0.00 0.00 0.00 0.00 54.91 55.27 2wsh h ALA 5 Cb 0.37 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 2wsh h ALA 5 CO -0.29 -0.26 0.03 1.15 0.00 0.00 0.00 179.25 179.87 2wsh h THR 6 N 0.29 1.21 0.00 0.00 2.02 -1.00 0.67 112.91 116.10 2wsh h THR 6 Ca 0.22 -0.67 0.00 0.00 0.77 0.00 0.00 66.41 66.73 2wsh h THR 6 Cb 0.24 1.37 0.00 0.00 -1.74 0.00 0.00 68.15 68.02 2wsh h THR 6 CO -0.25 0.20 -0.06 -0.62 0.37 0.00 0.00 175.52 175.16 2wsh n GLU 7 N -4.81 0.13 -0.03 6.66 -0.58 -0.77 -3.34 120.64 117.90 2wsh n GLU 7 Ca -0.05 0.10 0.02 0.00 -0.42 0.00 0.00 57.16 56.81 2wsh n GLU 7 Cb 0.17 -1.65 0.03 0.00 -0.57 0.00 0.00 31.44 29.42 2wsh n GLU 7 CO 0.00 0.00 0.00 0.66 -0.48 0.00 0.00 177.13 177.31 2wsh n TYR 8 N -1.87 0.00 -3.60 -0.32 4.01 -0.50 -5.01 117.16 109.87 2wsh n TYR 8 Ca 0.06 -0.51 -0.25 0.00 -0.16 0.00 0.00 57.90 57.04 2wsh n TYR 8 Cb 0.39 -0.06 0.06 0.00 -0.31 0.00 0.00 39.34 39.42 2wsh n TYR 8 CO 0.00 0.00 0.00 0.43 -0.46 0.00 0.00 176.86 176.83 2wsh n SER 9 N -0.60 -6.06 -4.73 7.72 7.64 -0.11 -4.93 113.62 112.55 2wsh n SER 9 Ca 0.03 -0.56 -0.41 0.00 1.01 0.00 0.00 58.87 58.95 2wsh n SER 9 Cb 0.38 -4.79 -0.04 0.00 -1.01 0.00 0.00 64.21 58.75 2wsh n SER 9 CO 0.00 0.00 0.00 -0.36 -3.01 0.00 0.00 175.04 171.67 2wsh s PHE 10 N -3.30 3.74 -0.15 1.43 0.08 0.04 -4.48 117.98 115.35 2wsh s PHE 10 Ca 0.57 1.64 0.00 0.00 0.12 0.00 0.00 56.93 59.27 2wsh s PHE 10 Cb -0.26 -2.98 -0.01 0.00 -0.57 0.00 0.00 43.02 39.20 2wsh s PHE 10 CO 0.71 0.17 -0.15 0.42 -0.10 0.00 0.00 175.22 176.27 2wsh s ILE 11 N 0.27 2.77 0.05 0.64 1.01 -0.30 -4.56 121.20 121.08 2wsh s ILE 11 Ca 0.45 -0.74 -0.34 0.00 0.00 0.00 0.00 60.65 60.01 2wsh s ILE 11 Cb -0.22 -2.16 -0.13 0.00 0.01 0.00 0.00 42.46 39.96 2wsh s ILE 11 CO 0.26 0.52 1.67 1.17 0.00 0.00 0.00 174.94 178.56 2wsh n LYS 12 N 3.88 2.04 -0.14 2.79 4.81 -1.26 -1.60 118.16 128.68 2wsh n LYS 12 Ca -0.19 0.74 -0.27 0.00 -0.87 0.00 0.00 58.31 57.72 2wsh n LYS 12 Cb 0.52 -2.52 -0.10 0.00 0.02 0.00 0.00 35.03 32.94 2wsh n LYS 12 CO 0.00 0.00 0.00 0.98 1.17 0.00 0.00 177.40 179.55 2wsh n TYR 13 N 4.51 0.00 -3.47 5.64 9.36 0.87 -4.89 117.16 129.19 2wsh n TYR 13 Ca 0.19 0.00 -0.11 0.00 3.32 0.00 0.00 57.90 61.30 2wsh n TYR 13 Cb 0.28 -1.00 -0.03 0.00 -0.63 0.00 0.00 39.34 37.96 2wsh n TYR 13 CO 0.00 0.00 0.00 -0.08 0.22 0.00 0.00 176.86 177.00 2wsh s THR 14 N -2.51 0.00 -0.09 2.97 -1.32 -1.12 -5.01 115.64 108.55 2wsh s THR 14 Ca -0.38 0.00 -0.02 0.00 -1.21 0.00 0.00 61.69 60.08 2wsh s THR 14 Cb 0.13 -1.00 -0.03 0.00 -1.51 0.00 0.00 72.50 70.09 2wsh s THR 14 CO 0.52 0.00 -0.01 -0.70 -2.21 0.00 0.00 174.62 172.22 2wsh s GLU 15 N -3.18 3.00 0.35 7.08 2.12 -1.26 -1.30 118.70 125.52 2wsh s GLU 15 Ca 0.01 -0.43 -0.03 0.00 0.36 0.00 0.00 54.97 54.89 2wsh s GLU 15 Cb -0.01 -2.78 -0.04 0.00 0.26 0.00 0.00 34.13 31.56 2wsh s GLU 15 CO -0.09 0.67 0.59 -0.51 -0.54 0.00 0.00 175.26 175.39 2wsh s LEU 16 N -0.80 3.96 -0.01 2.70 1.43 -0.05 -5.01 118.68 120.90 2wsh s LEU 16 Ca 0.12 0.65 -0.28 0.00 -1.03 0.00 0.00 54.13 53.59 2wsh s LEU 16 Cb -0.11 -3.51 0.09 0.00 0.03 0.00 0.00 46.19 42.69 2wsh s LEU 16 CO 0.02 -0.31 0.81 -1.83 0.23 0.00 0.00 176.35 175.28 2wsh s GLU 17 N -4.08 0.92 0.16 1.70 -1.05 -1.26 -4.57 118.70 110.52 2wsh s GLU 17 Ca 0.43 -0.13 -0.21 0.00 -0.15 0.00 0.00 54.97 54.90 2wsh s GLU 17 Cb -0.10 0.43 -0.08 0.00 -0.44 0.00 0.00 34.13 33.94 2wsh s GLU 17 CO 0.35 -0.36 0.70 -0.51 0.95 0.00 0.00 175.26 176.39 2wsh s LEU 18 N -2.00 4.48 0.85 1.83 1.43 -1.26 -0.83 118.68 123.19 2wsh s LEU 18 Ca -0.00 1.45 -0.08 0.00 -1.03 0.00 0.00 54.13 54.46 2wsh s LEU 18 Cb -0.01 -3.30 0.17 0.00 0.03 0.00 0.00 46.19 43.09 2wsh s LEU 18 CO -0.04 0.16 1.17 1.51 0.23 0.00 0.00 176.35 179.38 2wsh s ASP 19 N -1.34 3.65 0.54 2.29 1.47 0.25 -4.81 116.67 118.72 2wsh s ASP 19 Ca 0.37 -0.11 0.36 0.00 1.18 0.00 0.00 52.55 54.34 2wsh s ASP 19 Cb -0.20 -0.05 1.82 0.00 -0.34 0.00 0.00 42.92 44.15 2wsh s ASP 19 CO 0.22 -2.35 2.09 0.44 0.68 0.00 0.00 175.17 176.25 2wsh h ASP 20 N -1.11 0.00 0.10 2.11 3.32 -1.99 -1.09 116.42 117.76 2wsh h ASP 20 Ca -0.40 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.65 2wsh h ASP 20 Cb 1.25 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.80 2wsh h ASP 20 CO 0.37 0.00 -0.13 0.59 -1.72 0.00 0.00 179.24 178.35 2wsh n ASN 21 N -2.86 1.33 0.00 6.45 3.02 -1.26 -4.93 115.26 117.01 2wsh n ASN 21 Ca -0.01 -1.23 0.00 0.00 -0.03 0.00 0.00 54.58 53.31 2wsh n ASN 21 Cb 0.14 0.07 0.00 0.00 -0.61 0.00 0.00 39.78 39.38 2wsh n ASN 21 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2wsh n GLY 22 N 1.26 0.60 3.58 7.41 0.00 -0.41 -5.07 105.19 112.56 2wsh n GLY 22 Ca 0.16 -0.78 -0.24 0.00 0.00 0.00 0.00 46.02 45.16 2wsh n GLY 22 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2wsh s SER 23 N -2.74 4.15 0.16 1.61 1.04 -1.26 -4.88 113.70 111.78 2wsh s SER 23 Ca 0.00 -0.83 -0.30 0.00 0.48 0.00 0.00 55.95 55.30 2wsh s SER 23 Cb 0.00 -0.61 -0.07 0.00 0.10 0.00 0.00 66.02 65.44 2wsh s SER 23 CO 0.00 -0.02 1.06 -0.63 0.98 0.00 0.00 173.24 174.63 2wsh s ILE 24 N -2.42 4.03 0.46 -1.02 1.01 -1.26 0.84 121.20 122.85 2wsh s ILE 24 Ca 0.31 1.74 -0.24 0.00 0.00 0.00 0.00 60.65 62.46 2wsh s ILE 24 Cb -0.05 -4.11 -0.07 0.00 0.01 0.00 0.00 42.46 38.24 2wsh s ILE 24 CO 0.18 0.29 1.34 -0.54 0.00 0.00 0.00 174.94 176.21 2wsh s LYS 25 N -0.26 3.64 0.80 2.79 1.02 -0.01 -4.81 119.74 122.91 2wsh s LYS 25 Ca 0.49 2.22 -0.10 0.00 0.02 0.00 0.00 55.97 58.59 2wsh s LYS 25 Cb -0.28 -2.55 0.07 0.00 -0.52 0.00 0.00 37.83 34.55 2wsh s LYS 25 CO 0.33 -0.79 1.10 -0.65 -0.92 0.00 0.00 175.35 174.43 2wsh s GLN 26 N -2.53 2.04 0.22 1.68 1.11 -1.26 -4.83 119.66 116.09 2wsh s GLN 26 Ca 0.63 1.20 0.06 0.00 0.01 0.00 0.00 55.36 57.26 2wsh s GLN 26 Cb -0.39 -1.87 -0.04 0.00 -1.01 0.00 0.00 33.01 29.70 2wsh s GLN 26 CO 0.49 -1.81 0.17 -0.51 0.01 0.00 0.00 175.29 173.65 2wsh s LEU 27 N -6.03 3.80 -0.54 2.90 1.43 -1.26 -5.05 118.68 113.93 2wsh s LEU 27 Ca 0.62 -0.22 0.07 0.00 -1.03 0.00 0.00 54.13 53.57 2wsh s LEU 27 Cb -0.18 -2.36 0.33 0.00 0.03 0.00 0.00 46.19 44.01 2wsh s LEU 27 CO 0.56 -0.00 0.88 -1.54 0.23 0.00 0.00 176.35 176.48 2wsh n SER 28 N -0.90 3.61 -4.33 2.29 3.41 -1.26 -5.08 113.62 111.36 2wsh n SER 28 Ca -0.08 -3.51 -0.31 0.00 -0.26 0.00 0.00 58.87 54.71 2wsh n SER 28 Cb 0.57 -0.58 -0.15 0.00 -0.26 0.00 0.00 64.21 63.78 2wsh n SER 28 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 2wsh s ILE 29 N -3.80 2.11 0.20 -1.33 -1.09 -1.26 -5.09 121.20 110.93 2wsh s ILE 29 Ca 0.46 -1.25 -0.32 0.00 -2.23 0.00 0.00 60.65 57.32 2wsh s ILE 29 Cb 0.28 -1.77 -0.15 0.00 -1.58 0.00 0.00 42.46 39.23 2wsh s ILE 29 CO -0.12 0.47 1.11 -2.65 -1.23 0.00 0.00 174.94 172.53 2wsh n PRO 30 N 2.10 1.18 -1.33 2.79 -0.02 -1.26 -4.94 135.00 133.52 2wsh n PRO 30 Ca -0.16 0.42 -0.30 0.00 -2.02 0.00 0.00 63.50 61.43 2wsh n PRO 30 Cb 0.51 -1.88 0.10 0.00 -0.02 0.00 0.00 33.50 32.22 2wsh n PRO 30 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 2wsh s ASN 31 N -0.16 4.24 0.06 2.55 3.84 -1.26 -5.00 114.94 119.20 2wsh s ASN 31 Ca 0.69 1.58 0.04 0.00 0.21 0.00 0.00 52.86 55.38 2wsh s ASN 31 Cb -0.82 -2.30 -0.03 0.00 -0.55 0.00 0.00 41.25 37.56 2wsh s ASN 31 CO 0.54 -2.17 -0.11 -0.54 -2.79 0.00 0.00 177.10 172.03 2wsh s LYS 32 N -4.98 0.70 0.07 0.43 1.02 -1.26 -5.03 119.74 110.70 2wsh s LYS 32 Ca 0.61 -0.85 0.05 0.00 0.02 0.00 0.00 55.97 55.81 2wsh s LYS 32 Cb -0.17 -0.61 -0.03 0.00 -0.52 0.00 0.00 37.83 36.50 2wsh s LYS 32 CO 0.56 0.13 -0.14 0.71 -0.92 0.00 0.00 175.35 175.69 2wsh s TYR 33 N -1.26 1.24 -1.00 3.18 1.51 -1.26 -1.05 117.35 118.71 2wsh s TYR 33 Ca -0.05 -0.46 -0.10 0.00 -1.01 0.00 0.00 57.07 55.45 2wsh s TYR 33 Cb -0.10 -0.70 -0.03 0.00 -0.11 0.00 0.00 41.96 41.03 2wsh s TYR 33 CO 0.01 0.06 0.81 0.09 -1.11 0.00 0.00 175.55 175.42 2wsh n ASN 34 N 1.24 -6.32 -4.24 2.29 3.02 -0.79 -4.71 115.26 105.75 2wsh n ASN 34 Ca -0.21 -0.70 -0.19 0.00 -0.03 0.00 0.00 54.58 53.45 2wsh n ASN 34 Cb 0.54 -4.33 -0.11 0.00 -0.61 0.00 0.00 39.78 35.27 2wsh n ASN 34 CO 0.00 0.00 0.00 0.68 -2.62 0.00 0.00 177.26 175.32 2wsh s VAL 35 N -3.30 1.38 -0.06 2.41 -7.23 -0.55 -1.54 120.40 111.51 2wsh s VAL 35 Ca 0.33 -1.63 -0.23 0.00 -1.81 0.00 0.00 61.98 58.65 2wsh s VAL 35 Cb -0.08 -1.47 -0.04 0.00 0.56 0.00 0.00 36.38 35.35 2wsh s VAL 35 CO 0.80 -0.32 0.68 -0.63 -0.31 0.00 0.00 175.10 175.31 2wsh s ILE 36 N -1.82 5.03 0.10 -0.62 -1.09 -0.48 -1.60 121.20 120.71 2wsh s ILE 36 Ca 0.07 1.40 0.08 0.00 -2.23 0.00 0.00 60.65 59.97 2wsh s ILE 36 Cb -0.07 -4.02 -0.04 0.00 -1.58 0.00 0.00 42.46 36.76 2wsh s ILE 36 CO 0.03 0.28 -0.16 -0.72 -1.23 0.00 0.00 174.94 173.14 2wsh s TYR 37 N 0.65 2.58 -0.06 3.97 -0.85 0.42 -0.29 117.35 123.76 2wsh s TYR 37 Ca 0.36 -0.24 0.05 0.00 -0.52 0.00 0.00 57.07 56.73 2wsh s TYR 37 Cb -0.18 -1.38 -0.01 0.00 0.38 0.00 0.00 41.96 40.77 2wsh s TYR 37 CO 0.18 0.37 -0.23 0.00 -1.52 0.00 0.00 175.55 174.35 2wsh s ALA 38 N -1.12 2.01 -0.19 9.51 0.00 0.26 -0.94 121.76 131.29 2wsh s ALA 38 Ca 0.18 -0.94 -0.09 0.00 0.00 0.00 0.00 51.96 51.10 2wsh s ALA 38 Cb -0.11 -0.66 -0.05 0.00 0.00 0.00 0.00 23.12 22.30 2wsh s ALA 38 CO 0.10 0.36 0.13 0.42 0.00 0.00 0.00 175.76 176.76 2wsh s ILE 39 N -0.01 5.38 -0.02 0.00 1.01 -0.40 -0.32 121.20 126.84 2wsh s ILE 39 Ca -0.07 0.18 0.06 0.00 0.00 0.00 0.00 60.65 60.82 2wsh s ILE 39 Cb -0.14 -3.44 -0.01 0.00 0.01 0.00 0.00 42.46 38.87 2wsh s ILE 39 CO 0.04 0.46 -0.20 0.00 0.00 0.00 0.00 174.94 175.24 2wsh s ALA 40 N 0.20 1.72 -0.15 9.38 0.00 0.07 -1.02 121.76 131.96 2wsh s ALA 40 Ca 0.09 -0.87 0.00 0.00 0.00 0.00 0.00 51.96 51.18 2wsh s ALA 40 Cb -0.11 -0.47 0.02 0.00 0.00 0.00 0.00 23.12 22.56 2wsh s ALA 40 CO -0.01 0.39 -0.14 0.42 0.00 0.00 0.00 175.76 176.42 2wsh s ILE 41 N -0.36 1.59 -1.48 0.00 1.01 0.32 -0.92 121.20 121.36 2wsh s ILE 41 Ca 0.05 -0.65 -0.06 0.00 0.00 0.00 0.00 60.65 59.99 2wsh s ILE 41 Cb -0.09 -1.49 0.05 0.00 0.01 0.00 0.00 42.46 40.94 2wsh s ILE 41 CO 0.00 0.46 0.61 0.59 0.00 0.00 0.00 174.94 176.61 2wsh n ASN 42 N 4.73 -1.71 -0.17 3.58 3.02 0.07 -1.60 115.26 123.17 2wsh n ASN 42 Ca -0.17 -0.95 -0.02 0.00 -0.03 0.00 0.00 54.58 53.40 2wsh n ASN 42 Cb 0.50 -3.24 -0.01 0.00 -0.61 0.00 0.00 39.78 36.42 2wsh n ASN 42 CO 0.00 0.00 0.00 0.47 -2.62 0.00 0.00 177.26 175.11 2wsh n ASP 43 N -2.90 -4.44 -4.43 6.41 10.43 -1.26 -5.00 116.55 115.35 2wsh n ASP 43 Ca -0.18 0.06 -0.33 0.00 2.57 0.00 0.00 54.79 56.91 2wsh n ASP 43 Cb 0.62 -2.14 -0.13 0.00 1.84 0.00 0.00 41.12 41.31 2wsh n ASP 43 CO 0.00 0.00 0.00 -0.70 -1.07 0.00 0.00 177.20 175.43 2wsh s GLU 44 N -1.40 3.50 -0.01 -1.24 2.12 -0.63 -4.50 118.70 116.53 2wsh s GLU 44 Ca 0.00 -0.61 -0.30 0.00 0.36 0.00 0.00 54.97 54.42 2wsh s GLU 44 Cb 0.00 -2.76 -0.06 0.00 0.26 0.00 0.00 34.13 31.57 2wsh s GLU 44 CO 0.00 0.24 1.59 -1.17 -0.54 0.00 0.00 175.26 175.38 2wsh s LEU 45 N 0.32 4.33 -0.01 2.70 2.96 0.38 -0.52 118.68 128.85 2wsh s LEU 45 Ca -0.07 2.26 0.05 0.00 -0.22 0.00 0.00 54.13 56.14 2wsh s LEU 45 Cb -0.15 -3.55 -0.08 0.00 0.50 0.00 0.00 46.19 42.92 2wsh s LEU 45 CO 0.04 -0.87 0.13 1.33 -1.32 0.00 0.00 176.35 175.67 2wsh n VAL 46 N 5.10 0.00 -3.66 1.68 0.24 -0.19 -4.57 118.33 116.94 2wsh n VAL 46 Ca 0.16 -0.17 -0.13 0.00 -2.04 0.00 0.00 64.34 62.16 2wsh n VAL 46 Cb 0.42 0.51 -0.08 0.00 -1.47 0.00 0.00 33.84 33.22 2wsh n VAL 46 CO 0.00 0.00 0.00 -0.47 -2.14 0.00 0.00 176.83 174.22 2wsh s TYR 47 N -2.18 -0.75 -0.14 6.34 5.04 -1.18 -0.65 117.35 123.83 2wsh s TYR 47 Ca -0.01 1.75 0.01 0.00 -2.44 0.00 0.00 57.07 56.37 2wsh s TYR 47 Cb 0.03 0.30 -0.00 0.00 0.35 0.00 0.00 41.96 42.64 2wsh s TYR 47 CO 0.21 -0.37 -0.17 0.42 -1.34 0.00 0.00 175.55 174.31 2wsh s ILE 48 N 0.60 2.60 0.28 3.14 -1.09 -1.26 -1.28 121.20 124.19 2wsh s ILE 48 Ca -0.02 -0.81 0.02 0.00 -2.23 0.00 0.00 60.65 57.61 2wsh s ILE 48 Cb -0.05 -2.08 -0.05 0.00 -1.58 0.00 0.00 42.46 38.71 2wsh s ILE 48 CO -0.03 0.53 0.10 -0.83 -1.23 0.00 0.00 174.94 173.48 2wsh s GLY 49 N 0.62 1.85 0.07 6.18 0.00 -0.11 -4.97 107.32 110.96 2wsh s GLY 49 Ca -0.09 -1.86 0.06 0.00 0.00 0.00 0.00 44.72 42.83 2wsh s GLY 49 CO 0.03 -1.63 -0.17 -1.59 0.00 0.00 0.00 173.10 169.73 2wsh s LYS 50 N -3.98 1.02 0.01 2.90 -2.85 -1.26 -0.44 119.74 115.14 2wsh s LYS 50 Ca 0.37 -0.98 -0.23 0.00 -1.00 0.00 0.00 55.97 54.13 2wsh s LYS 50 Cb 0.07 -1.13 0.05 0.00 -2.06 0.00 0.00 37.83 34.76 2wsh s LYS 50 CO 0.14 0.27 0.51 -0.08 0.10 0.00 0.00 175.35 176.30 2wsh s THR 51 N -1.08 0.03 -0.23 3.79 -1.32 -0.63 -4.95 115.64 111.26 2wsh s THR 51 Ca 0.03 -0.24 0.19 0.00 -1.21 0.00 0.00 61.69 60.46 2wsh s THR 51 Cb -0.09 -0.91 0.06 0.00 -1.51 0.00 0.00 72.50 70.05 2wsh s THR 51 CO 0.03 -0.13 1.24 0.11 -2.21 0.00 0.00 174.62 173.65 2wsh h LYS 52 N 3.08 0.00 -2.51 7.08 1.57 -1.94 -1.42 116.57 122.43 2wsh h LYS 52 Ca -0.30 0.00 -0.43 0.00 -1.87 0.00 0.00 60.65 58.06 2wsh h LYS 52 Cb 1.18 0.00 -0.37 0.00 0.08 0.00 0.00 32.23 33.12 2wsh h LYS 52 CO 0.41 0.23 -0.71 1.21 -0.57 0.00 0.00 179.45 180.02 2wsh s ASN 53 N -5.99 2.58 0.16 0.86 3.84 -1.26 -1.88 114.94 113.25 2wsh s ASN 53 Ca 0.02 -0.98 -0.10 0.00 0.21 0.00 0.00 52.86 52.01 2wsh s ASN 53 Cb 0.08 0.06 0.02 0.00 -0.55 0.00 0.00 41.25 40.86 2wsh s ASN 53 CO 0.76 -0.41 1.58 0.25 -2.79 0.00 0.00 177.10 176.48 2wsh h LEU 54 N 8.34 1.02 -0.78 3.21 5.85 -1.38 -1.61 115.31 129.96 2wsh h LEU 54 Ca -0.17 -0.36 0.02 0.00 0.84 0.00 0.00 57.88 58.20 2wsh h LEU 54 Cb 1.05 -0.28 -0.04 0.00 0.37 0.00 0.00 40.66 41.76 2wsh h LEU 54 CO 0.38 1.15 0.51 -0.09 -0.34 0.00 0.00 178.44 180.05 2wsh h ARG 55 N 0.88 1.00 -0.52 1.25 2.43 -1.95 -0.80 114.38 116.67 2wsh h ARG 55 Ca 0.13 -0.06 -0.09 0.00 -0.81 0.00 0.00 59.98 59.15 2wsh h ARG 55 Cb 0.71 -0.23 -0.02 0.00 -0.42 0.00 0.00 29.97 30.01 2wsh h ARG 55 CO 0.05 0.66 -0.02 -0.22 -1.51 0.00 0.00 179.97 178.93 2wsh h LYS 56 N 1.03 0.93 -0.17 0.20 3.64 -1.87 -1.62 116.57 118.71 2wsh h LYS 56 Ca 0.29 -0.31 -0.12 0.00 -1.27 0.00 0.00 60.65 59.24 2wsh h LYS 56 Cb -0.08 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 31.65 2wsh h LYS 56 CO -0.08 0.96 -0.43 -0.09 -2.27 0.00 0.00 179.45 177.54 2wsh h ARG 57 N 0.79 0.40 -0.35 1.90 9.65 -0.96 -0.70 114.38 125.11 2wsh h ARG 57 Ca 0.14 -0.21 -0.16 0.00 -1.10 0.00 0.00 59.98 58.66 2wsh h ARG 57 Cb 0.56 0.01 -0.01 0.00 -1.39 0.00 0.00 29.97 29.14 2wsh h ARG 57 CO 0.03 0.76 -0.40 0.82 2.80 0.00 0.00 179.97 183.98 2wsh h ILE 58 N 0.33 1.28 -0.01 1.20 2.04 -1.06 -2.06 117.51 119.23 2wsh h ILE 58 Ca 0.03 -1.57 -0.03 0.00 1.00 0.00 0.00 64.86 64.28 2wsh h ILE 58 Cb 0.90 1.42 -0.01 0.00 -0.74 0.00 0.00 36.82 38.40 2wsh h ILE 58 CO 0.08 0.52 -0.15 0.78 0.00 0.00 0.00 178.15 179.37 2wsh h ASN 59 N 0.71 0.01 -0.38 1.72 2.35 -1.10 0.04 115.58 118.93 2wsh h ASN 59 Ca 0.06 -0.00 -0.03 0.00 -0.55 0.00 0.00 56.30 55.78 2wsh h ASN 59 Cb 0.98 -0.00 -0.02 0.00 0.05 0.00 0.00 38.32 39.33 2wsh h ASN 59 CO 0.09 0.17 0.13 0.22 -1.65 0.00 0.00 177.43 176.39 2wsh h TYR 60 N 0.01 0.59 -0.28 1.19 3.20 -0.61 -1.65 116.97 119.43 2wsh h TYR 60 Ca 0.00 -0.05 -0.07 0.00 3.14 0.00 0.00 58.73 61.74 2wsh h TYR 60 Cb 0.28 -0.17 -0.02 0.00 1.54 0.00 0.00 36.73 38.36 2wsh h TYR 60 CO 0.00 0.56 -0.14 1.88 -1.64 0.00 0.00 178.16 178.82 2wsh h TYR 61 N 0.46 0.52 -0.34 -3.82 0.05 -0.73 0.10 116.97 113.22 2wsh h TYR 61 Ca 0.12 -0.08 0.03 0.00 0.05 0.00 0.00 58.73 58.85 2wsh h TYR 61 Cb 0.23 -0.14 -0.03 0.00 1.01 0.00 0.00 36.73 37.81 2wsh h TYR 61 CO 0.01 0.60 0.16 0.00 -1.05 0.00 0.00 178.16 177.88 2wsh h ARG 62 N 0.44 0.33 0.00 4.88 3.08 -0.68 -3.34 114.38 119.10 2wsh h ARG 62 Ca 0.08 -0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.11 2wsh h ARG 62 Cb 0.50 -0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.48 2wsh h ARG 62 CO 0.03 0.22 -0.94 0.25 -1.07 0.00 0.00 179.97 178.46 2wsh n THR 63 N -4.95 0.00 0.28 2.04 -2.24 -0.65 -4.42 114.28 104.35 2wsh n THR 63 Ca 0.00 -0.17 0.14 0.00 -2.27 0.00 0.00 64.05 61.75 2wsh n THR 63 Cb 0.08 0.84 0.83 0.00 -2.10 0.00 0.00 70.33 69.98 2wsh n THR 63 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2wsh h ALA 64 N 2.13 1.45 0.00 6.98 0.00 -0.91 -1.62 119.26 127.30 2wsh h ALA 64 Ca 0.00 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 2wsh h ALA 64 Cb 0.45 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.23 2wsh h ALA 64 CO 0.00 0.06 -0.01 0.97 0.00 0.00 0.00 179.25 180.27 2wsh h ILE 65 N 0.00 1.00 0.00 0.00 6.09 -1.78 -0.95 117.51 121.87 2wsh h ILE 65 Ca -0.00 -0.03 0.00 0.00 -1.37 0.00 0.00 64.86 63.46 2wsh h ILE 65 Cb 0.13 1.02 0.00 0.00 0.47 0.00 0.00 36.82 38.44 2wsh h ILE 65 CO 0.01 0.01 0.00 0.59 -3.07 0.00 0.00 178.15 175.68 2wsh n ASN 66 N -4.53 0.68 -3.74 2.19 5.03 -0.61 -4.94 115.26 109.34 2wsh n ASN 66 Ca -0.03 0.56 -0.24 0.00 0.87 0.00 0.00 54.58 55.75 2wsh n ASN 66 Cb 0.10 -0.75 0.04 0.00 -1.02 0.00 0.00 39.78 38.15 2wsh n ASN 66 CO 0.00 0.00 0.00 0.54 -1.83 0.00 0.00 177.26 175.97 2wsh n ARG 67 N -2.13 -5.53 -0.35 3.52 1.74 -0.36 -4.86 116.66 108.68 2wsh n ARG 67 Ca 0.06 0.65 0.03 0.00 -0.77 0.00 0.00 57.85 57.82 2wsh n ARG 67 Cb 0.41 -5.40 0.20 0.00 -1.02 0.00 0.00 32.46 26.65 2wsh n ARG 67 CO 0.00 0.00 0.00 -0.22 -1.52 0.00 0.00 177.63 175.89 2wsh h LYS 68 N -2.02 1.10 -4.31 5.56 3.64 -1.83 -3.31 116.57 115.40 2wsh h LYS 68 Ca -0.60 -0.07 -0.74 0.00 -1.27 0.00 0.00 60.65 57.98 2wsh h LYS 68 Cb 1.36 -0.25 -0.24 0.00 -0.41 0.00 0.00 32.23 32.70 2wsh h LYS 68 CO 0.59 0.73 -0.35 0.34 -2.27 0.00 0.00 179.45 178.49 2wsh s ASP 69 N -5.94 6.04 0.53 4.20 -1.08 -1.26 -4.95 116.67 114.20 2wsh s ASP 69 Ca -0.12 -1.42 0.35 0.00 -0.52 0.00 0.00 52.55 50.84 2wsh s ASP 69 Cb 0.20 -2.14 1.77 0.00 -1.46 0.00 0.00 42.92 41.28 2wsh s ASP 69 CO 0.81 -0.65 2.06 0.11 0.52 0.00 0.00 175.17 178.03 2wsh h LYS 70 N 8.69 0.00 -0.00 4.34 1.79 -1.98 -2.52 116.57 126.90 2wsh h LYS 70 Ca -0.27 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.20 2wsh h LYS 70 Cb 1.10 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.75 2wsh h LYS 70 CO 0.87 0.00 -0.77 0.25 -1.08 0.00 0.00 179.45 178.72 2wsh n THR 71 N -2.82 0.00 -2.59 -0.16 -2.24 -1.26 -4.91 114.28 100.30 2wsh n THR 71 Ca -0.01 -0.05 -0.37 0.00 -2.27 0.00 0.00 64.05 61.35 2wsh n THR 71 Cb 0.14 0.85 -0.04 0.00 -2.10 0.00 0.00 70.33 69.18 2wsh n THR 71 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 2wsh s SER 72 N -2.89 6.87 -0.29 3.42 0.01 -0.95 -4.98 113.70 114.89 2wsh s SER 72 Ca 0.11 2.01 -0.29 0.00 1.31 0.00 0.00 55.95 59.09 2wsh s SER 72 Cb 0.17 -2.58 -0.01 0.00 0.21 0.00 0.00 66.02 63.80 2wsh s SER 72 CO 0.77 -0.41 1.60 -0.62 0.41 0.00 0.00 173.24 174.99 2wsh s ASP 73 N -1.56 6.26 0.00 2.44 2.15 -1.26 -4.85 116.67 119.84 2wsh s ASP 73 Ca 0.56 1.35 0.16 0.00 0.43 0.00 0.00 52.55 55.05 2wsh s ASP 73 Cb -0.21 -2.53 0.20 0.00 -0.30 0.00 0.00 42.92 40.07 2wsh s ASP 73 CO 0.27 -1.40 1.09 -1.54 -0.17 0.00 0.00 175.17 173.42 2wsh n SER 74 N 8.95 2.57 -0.24 -0.34 3.41 -1.26 -4.65 113.62 122.06 2wsh n SER 74 Ca 0.19 -1.74 -0.06 0.00 -0.26 0.00 0.00 58.87 56.99 2wsh n SER 74 Cb 0.46 -0.08 0.04 0.00 -0.26 0.00 0.00 64.21 64.37 2wsh n SER 74 CO 0.00 0.00 0.00 0.71 -0.16 0.00 0.00 175.04 175.59 2wsh h THR 75 N 3.06 1.23 -0.31 6.66 1.35 -1.95 0.29 112.91 123.23 2wsh h THR 75 Ca 0.00 -0.64 -0.18 0.00 -0.55 0.00 0.00 66.41 65.04 2wsh h THR 75 Cb 0.70 0.42 -0.00 0.00 -1.73 0.00 0.00 68.15 67.54 2wsh h THR 75 CO 0.00 0.26 -0.49 0.11 -0.25 0.00 0.00 175.52 175.15 2wsh h LYS 76 N 0.92 0.87 -0.88 4.72 1.57 -1.99 -1.50 116.57 120.28 2wsh h LYS 76 Ca 0.23 -0.52 0.04 0.00 -1.87 0.00 0.00 60.65 58.53 2wsh h LYS 76 Cb 0.12 0.05 -0.05 0.00 0.08 0.00 0.00 32.23 32.43 2wsh h LYS 76 CO -0.03 1.16 0.56 1.03 -0.57 0.00 0.00 179.45 181.61 2wsh h SER 77 N 0.68 0.93 -0.59 0.86 0.87 -1.79 -0.78 113.55 113.73 2wsh h SER 77 Ca 0.03 -0.00 -0.05 0.00 -1.23 0.00 0.00 61.79 60.54 2wsh h SER 77 Cb 1.09 -0.20 -0.02 0.00 -0.44 0.00 0.00 62.40 62.83 2wsh h SER 77 CO 0.11 0.63 0.18 0.00 -0.53 0.00 0.00 176.83 177.22 2wsh h ALA 78 N 1.37 0.77 -0.26 6.23 0.00 -0.68 -1.38 119.26 125.32 2wsh h ALA 78 Ca 0.36 -0.20 -0.08 0.00 0.00 0.00 0.00 54.91 54.98 2wsh h ALA 78 Cb 0.04 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 2wsh h ALA 78 CO -0.13 0.44 -0.19 -0.07 0.00 0.00 0.00 179.25 179.30 2wsh h LEU 79 N 0.83 0.45 -0.44 0.00 3.38 -0.92 -1.22 115.31 117.39 2wsh h LEU 79 Ca 0.19 -0.13 -0.11 0.00 0.09 0.00 0.00 57.88 57.92 2wsh h LEU 79 Cb 0.29 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.91 2wsh h LEU 79 CO -0.01 0.66 -0.15 0.40 0.09 0.00 0.00 178.44 179.43 2wsh h ILE 80 N 0.41 1.27 -0.30 1.22 2.04 -0.75 -1.61 117.51 119.80 2wsh h ILE 80 Ca 0.07 -1.29 -0.13 0.00 1.00 0.00 0.00 64.86 64.51 2wsh h ILE 80 Cb 0.57 1.18 -0.01 0.00 -0.74 0.00 0.00 36.82 37.82 2wsh h ILE 80 CO 0.04 0.44 -0.36 0.45 0.00 0.00 0.00 178.15 178.72 2wsh h HIS 81 N 0.71 0.79 -0.62 1.37 3.86 -1.06 -1.86 115.15 118.34 2wsh h HIS 81 Ca 0.11 -0.22 -0.01 0.00 -1.16 0.00 0.00 60.37 59.08 2wsh h HIS 81 Cb 0.71 -0.17 -0.03 0.00 1.06 0.00 0.00 27.41 28.98 2wsh h HIS 81 CO 0.05 0.93 0.33 0.77 0.86 0.00 0.00 177.93 180.88 2wsh h SER 82 N 0.56 0.79 -0.36 2.45 0.02 -1.15 0.48 113.55 116.34 2wsh h SER 82 Ca 0.06 -0.10 0.00 0.00 -0.84 0.00 0.00 61.79 60.90 2wsh h SER 82 Cb 0.87 -0.20 -0.02 0.00 0.14 0.00 0.00 62.40 63.20 2wsh h SER 82 CO 0.08 0.67 0.23 0.00 -1.14 0.00 0.00 176.83 176.66 2wsh h ALA 83 N 1.16 0.45 -0.60 3.77 0.00 -1.06 -1.19 119.26 121.78 2wsh h ALA 83 Ca 0.22 -0.04 -0.09 0.00 0.00 0.00 0.00 54.91 55.00 2wsh h ALA 83 Cb 0.06 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 2wsh h ALA 83 CO -0.03 -0.07 0.02 -0.07 0.00 0.00 0.00 179.25 179.09 2wsh h LEU 84 N 0.48 1.02 -1.51 0.00 3.38 -1.14 -0.67 115.31 116.87 2wsh h LEU 84 Ca 0.13 -0.30 0.01 0.00 0.09 0.00 0.00 57.88 57.81 2wsh h LEU 84 Cb -0.03 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.42 2wsh h LEU 84 CO -0.03 1.07 0.33 0.50 0.09 0.00 0.00 178.44 180.41 2wsh h LYS 85 N 0.94 0.65 -0.04 1.13 3.64 -0.62 -0.81 116.57 121.47 2wsh h LYS 85 Ca 0.17 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.51 2wsh h LYS 85 Cb 0.54 -0.15 0.00 0.00 -0.41 0.00 0.00 32.23 32.21 2wsh h LYS 85 CO 0.03 0.43 0.00 -0.85 -2.27 0.00 0.00 179.45 176.79 2wsh n GLU 86 N -4.46 1.29 -0.70 1.90 0.28 -0.48 -4.89 120.64 113.58 2wsh n GLU 86 Ca 0.05 -0.43 0.00 0.00 -0.16 0.00 0.00 57.16 56.62 2wsh n GLU 86 Cb 0.06 -1.42 0.00 0.00 1.43 0.00 0.00 31.44 31.51 2wsh n GLU 86 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 2wsh n GLY 87 N 1.01 0.63 3.86 -1.84 0.00 -0.31 -5.05 105.19 103.48 2wsh n GLY 87 Ca 0.19 -0.20 -0.31 0.00 0.00 0.00 0.00 46.02 45.70 2wsh n GLY 87 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2wsh s SER 88 N -2.18 6.47 -0.06 1.61 0.01 -0.30 -5.00 113.70 114.24 2wsh s SER 88 Ca 0.00 1.42 -0.23 0.00 1.31 0.00 0.00 55.95 58.45 2wsh s SER 88 Cb 0.00 -2.46 -0.04 0.00 0.21 0.00 0.00 66.02 63.74 2wsh s SER 88 CO 0.00 -0.65 0.70 -0.75 0.41 0.00 0.00 173.24 172.96 2wsh s LYS 89 N -4.43 4.44 -0.18 12.44 2.20 -1.26 -4.42 119.74 128.54 2wsh s LYS 89 Ca 0.56 0.89 0.01 0.00 -0.36 0.00 0.00 55.97 57.07 2wsh s LYS 89 Cb -0.10 -3.44 0.02 0.00 -1.51 0.00 0.00 37.83 32.80 2wsh s LYS 89 CO 0.39 0.08 -0.18 0.08 -0.36 0.00 0.00 175.35 175.37 2wsh s VAL 90 N 0.73 1.94 0.07 4.02 1.01 -1.26 -0.75 120.40 126.16 2wsh s VAL 90 Ca 0.38 -0.93 0.08 0.00 0.00 0.00 0.00 61.98 61.51 2wsh s VAL 90 Cb -0.18 -1.80 -0.03 0.00 0.00 0.00 0.00 36.38 34.37 2wsh s VAL 90 CO 0.18 0.46 -0.21 -1.61 0.00 0.00 0.00 175.10 173.92 2wsh s GLU 91 N 1.33 1.27 -0.16 2.72 2.02 -0.10 -0.87 118.70 124.91 2wsh s GLU 91 Ca 0.04 -1.06 -0.03 0.00 0.02 0.00 0.00 54.97 53.93 2wsh s GLU 91 Cb -0.14 -1.47 -0.02 0.00 0.10 0.00 0.00 34.13 32.60 2wsh s GLU 91 CO -0.12 0.36 -0.05 -0.06 0.02 0.00 0.00 175.26 175.41 2wsh s PHE 92 N -0.98 2.99 0.11 1.61 0.40 -0.42 -0.75 117.98 120.94 2wsh s PHE 92 Ca 0.07 -0.38 0.06 0.00 -0.60 0.00 0.00 56.93 56.09 2wsh s PHE 92 Cb -0.09 -1.95 -0.04 0.00 0.51 0.00 0.00 43.02 41.44 2wsh s PHE 92 CO 0.03 -0.09 -0.05 0.71 0.70 0.00 0.00 175.22 176.52 2wsh s TYR 93 N 0.43 2.84 -0.03 0.36 2.02 0.56 -0.09 117.35 123.43 2wsh s TYR 93 Ca -0.05 -0.11 0.03 0.00 -0.37 0.00 0.00 57.07 56.57 2wsh s TYR 93 Cb -0.14 -1.46 0.00 0.00 -0.40 0.00 0.00 41.96 39.96 2wsh s TYR 93 CO 0.03 0.46 -0.10 0.00 -1.57 0.00 0.00 175.55 174.37 2wsh s ALA 94 N -1.32 0.99 -0.18 3.71 0.00 -0.63 -0.57 121.76 123.77 2wsh s ALA 94 Ca 0.24 -0.38 -0.03 0.00 0.00 0.00 0.00 51.96 51.80 2wsh s ALA 94 Cb -0.11 -0.38 -0.01 0.00 0.00 0.00 0.00 23.12 22.61 2wsh s ALA 94 CO 0.16 0.15 -0.07 0.50 0.00 0.00 0.00 175.76 176.50 2wsh s ARG 95 N 0.27 3.45 -0.08 0.00 3.52 0.60 -1.15 118.95 125.55 2wsh s ARG 95 Ca -0.05 -0.62 -0.30 0.00 -0.13 0.00 0.00 55.73 54.63 2wsh s ARG 95 Cb -0.10 -2.86 -0.02 0.00 -1.56 0.00 0.00 34.95 30.41 2wsh s ARG 95 CO 0.01 0.04 1.03 -1.14 -0.81 0.00 0.00 175.30 174.43 2wsh s GLN 96 N 0.85 4.43 0.21 5.12 2.00 -1.26 -1.38 119.66 129.63 2wsh s GLN 96 Ca -0.02 1.43 0.02 0.00 -2.00 0.00 0.00 55.36 54.79 2wsh s GLN 96 Cb -0.15 -3.53 0.02 0.00 0.80 0.00 0.00 33.01 30.15 2wsh s GLN 96 CO 0.01 -0.29 0.16 0.00 -0.50 0.00 0.00 175.29 174.67 2wsh n PHE 98 N -1.01 -0.52 -5.16 0.00 1.16 -1.26 -4.87 117.46 105.79 2wsh n PHE 98 Ca -0.01 -0.39 -0.31 0.00 -1.87 0.00 0.00 57.45 54.87 2wsh n PHE 98 Cb 0.24 0.08 -0.15 0.00 -1.61 0.00 0.00 39.48 38.04 2wsh n PHE 98 CO 0.00 0.00 0.00 -0.80 -1.87 0.00 0.00 176.76 174.09 2wsh s ASN 99 N -1.35 3.34 -0.07 5.98 0.02 -1.26 -0.76 114.94 120.83 2wsh s ASN 99 Ca 0.05 -0.40 0.05 0.00 -1.02 0.00 0.00 52.86 51.54 2wsh s ASN 99 Cb -0.00 -0.48 -0.01 0.00 0.02 0.00 0.00 41.25 40.78 2wsh s ASN 99 CO 0.04 0.32 -0.24 -0.76 0.02 0.00 0.00 177.10 176.47 2wsh s LEU 100 N -0.69 2.07 0.00 0.60 1.43 0.46 -4.98 118.68 117.58 2wsh s LEU 100 Ca 0.11 -0.53 0.00 0.00 -1.03 0.00 0.00 54.13 52.68 2wsh s LEU 100 Cb -0.10 -1.38 0.00 0.00 0.03 0.00 0.00 46.19 44.74 2wsh s LEU 100 CO -0.00 0.21 0.00 -1.20 0.23 0.00 0.00 176.35 175.59 2wsh n SER 101 N 3.18 1.12 -3.57 2.29 7.64 -1.26 0.04 113.62 123.05 2wsh n SER 101 Ca -0.18 -0.65 -0.02 0.00 1.01 0.00 0.00 58.87 59.03 2wsh n SER 101 Cb 0.52 0.00 -0.06 0.00 -1.01 0.00 0.00 64.21 63.67 2wsh n SER 101 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 2wsh s THR 103 N -0.89 -0.28 0.00 0.44 2.01 -1.26 -5.00 115.64 110.65 2wsh s THR 103 Ca 0.00 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.00 2wsh s THR 103 Cb 0.00 -1.00 0.00 0.00 0.01 0.00 0.00 72.50 71.51 2wsh s THR 103 CO 0.00 0.00 0.00 -0.46 -0.69 0.00 0.00 174.62 173.47 2wsh n ASN 104 N 4.41 1.67 0.15 3.53 0.23 -0.66 -4.99 115.26 119.60 2wsh n ASN 104 Ca -0.15 -0.61 0.14 0.00 -0.53 0.00 0.00 54.58 53.43 2wsh n ASN 104 Cb 0.55 0.00 0.69 0.00 -2.08 0.00 0.00 39.78 38.94 2wsh n ASN 104 CO 0.00 0.00 0.00 -0.33 -0.93 0.00 0.00 177.26 176.00 2wsh h GLU 105 N 0.00 0.00 0.00 -3.83 3.07 -2.10 -3.08 114.58 108.64 2wsh h GLU 105 Ca 0.00 0.00 -0.00 0.00 -0.50 0.00 0.00 59.36 58.86 2wsh h GLU 105 Cb 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 27.91 2wsh h GLU 105 CO 0.00 0.00 -0.00 -0.07 -1.40 0.00 0.00 179.01 177.54 2wsh h LEU 106 N 0.00 -0.00 0.00 1.33 3.38 -2.12 -3.50 115.31 114.39 2wsh h LEU 106 Ca 0.11 -0.68 0.00 0.00 0.09 0.00 0.00 57.88 57.40 2wsh h LEU 106 Cb 0.45 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.20 2wsh h LEU 106 CO -0.00 0.83 0.00 0.61 0.09 0.00 0.00 178.44 179.97 2wsh n GLY 107 N 1.62 -0.87 0.57 0.83 0.00 -1.17 -5.21 105.19 100.97 2wsh n GLY 107 Ca -0.07 -0.12 -0.05 0.00 0.00 0.00 0.00 46.02 45.78 2wsh n GLY 107 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 2wsh n THR 108 N 0.34 0.00 0.00 2.61 -1.04 -1.26 -1.66 114.28 113.27 2wsh n THR 108 Ca 0.00 -0.39 0.00 0.00 -2.04 0.00 0.00 64.05 61.62 2wsh n THR 108 Cb 0.00 0.10 0.00 0.00 -1.82 0.00 0.00 70.33 68.61 2wsh n THR 108 CO 0.00 0.00 0.00 0.41 -0.64 0.00 0.00 175.07 174.84 2wsh n THR 110 N -0.18 0.00 -4.85 12.58 -1.04 -1.26 -5.02 114.28 114.50 2wsh n THR 110 Ca -0.02 0.00 -0.27 0.00 -2.04 0.00 0.00 64.05 61.72 2wsh n THR 110 Cb 0.10 0.00 -0.16 0.00 -1.82 0.00 0.00 70.33 68.45 2wsh n THR 110 CO 0.00 0.00 0.00 -0.51 -0.64 0.00 0.00 175.07 173.92 2wsh s ILE 111 N -0.79 1.48 -0.14 12.58 1.10 0.11 -4.98 121.20 130.57 2wsh s ILE 111 Ca 0.00 -0.72 -0.25 0.00 -0.51 0.00 0.00 60.65 59.17 2wsh s ILE 111 Cb 0.00 -1.29 -0.02 0.00 0.15 0.00 0.00 42.46 41.30 2wsh s ILE 111 CO 0.00 0.43 0.80 0.00 -2.11 0.00 0.00 174.94 174.06 2wsh s ALA 112 N 0.22 3.46 -0.51 1.50 0.00 -1.26 -0.40 121.76 124.75 2wsh s ALA 112 Ca -0.08 0.07 0.21 0.00 0.00 0.00 0.00 51.96 52.15 2wsh s ALA 112 Cb -0.14 -3.17 0.92 0.00 0.00 0.00 0.00 23.12 20.74 2wsh s ALA 112 CO 0.04 -0.51 1.63 0.25 0.00 0.00 0.00 175.76 177.17 2wsh n THR 113 N 4.48 0.96 -0.04 0.00 -2.24 0.06 -1.55 114.28 115.95 2wsh n THR 113 Ca 0.03 0.35 0.12 0.00 -2.27 0.00 0.00 64.05 62.29 2wsh n THR 113 Cb 0.49 -1.28 0.53 0.00 -2.10 0.00 0.00 70.33 67.97 2wsh n THR 113 CO 0.00 0.00 0.00 0.16 -0.57 0.00 0.00 175.07 174.66 2wsh h ILE 114 N 0.00 0.90 0.00 2.28 3.07 -1.90 0.20 117.51 122.06 2wsh h ILE 114 Ca 0.00 -0.11 -0.06 0.00 1.55 0.00 0.00 64.86 66.23 2wsh h ILE 114 Cb 0.25 0.53 -0.01 0.00 -0.27 0.00 0.00 36.82 37.33 2wsh h ILE 114 CO 0.00 0.06 -0.30 0.44 -1.05 0.00 0.00 178.15 177.30 2wsh h ASP 115 N 0.33 0.00 0.22 2.16 3.32 -1.69 -1.25 116.42 119.52 2wsh h ASP 115 Ca 0.24 0.00 -0.34 0.00 0.02 0.00 0.00 57.03 56.95 2wsh h ASP 115 Cb 0.52 0.00 0.02 0.00 0.22 0.00 0.00 39.33 40.09 2wsh h ASP 115 CO -0.06 0.30 -1.62 -0.07 -1.72 0.00 0.00 179.24 176.07 2wsh h LEU 116 N 0.00 0.72 0.16 1.55 3.38 -1.19 -3.40 115.31 116.53 2wsh h LEU 116 Ca -0.00 -0.93 -0.30 0.00 0.09 0.00 0.00 57.88 56.74 2wsh h LEU 116 Cb 0.54 -0.24 0.01 0.00 0.09 0.00 0.00 40.66 41.06 2wsh h LEU 116 CO 0.04 1.75 -1.35 -0.33 0.09 0.00 0.00 178.44 178.64 2wsh h GLU 117 N 0.11 0.33 -0.07 1.13 5.08 -0.97 -3.37 114.58 116.82 2wsh h GLU 117 Ca -0.31 -0.57 0.04 0.00 -1.00 0.00 0.00 59.36 57.53 2wsh h GLU 117 Cb 2.13 0.21 -0.06 0.00 0.50 0.00 0.00 28.75 31.53 2wsh h GLU 117 CO 0.22 1.26 -0.33 0.00 -1.00 0.00 0.00 179.01 179.16 2wsh h ALA 118 N 0.46 -0.44 -0.51 3.43 0.00 -1.43 -0.25 119.26 120.52 2wsh h ALA 118 Ca -0.18 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.73 2wsh h ALA 118 Cb 2.03 0.61 -0.03 0.00 0.00 0.00 0.00 17.79 20.40 2wsh h ALA 118 CO 0.21 -0.83 0.34 -1.35 0.00 0.00 0.00 179.25 177.62 2wsh h PRO 119 N -0.44 0.67 -0.40 0.00 0.11 -1.80 -2.01 132.00 128.13 2wsh h PRO 119 Ca 0.08 -0.04 -0.16 0.00 0.11 0.00 0.00 66.00 65.99 2wsh h PRO 119 Cb 0.56 -0.15 -0.01 0.00 0.11 0.00 0.00 31.00 31.51 2wsh h PRO 119 CO -0.32 0.44 -0.37 -0.07 -0.21 0.00 0.00 178.00 177.48 2wsh h LEU 120 N 0.69 1.01 -0.81 2.35 3.38 -1.45 -2.14 115.31 118.34 2wsh h LEU 120 Ca 0.19 -0.46 -0.06 0.00 0.09 0.00 0.00 57.88 57.63 2wsh h LEU 120 Cb -0.08 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.36 2wsh h LEU 120 CO -0.04 1.26 0.17 -0.26 0.09 0.00 0.00 178.44 179.66 2wsh h PHE 121 N 0.78 1.10 -0.30 1.13 0.04 -0.66 -1.55 116.94 117.48 2wsh h PHE 121 Ca 0.07 -0.12 -0.06 0.00 2.80 0.00 0.00 57.97 60.65 2wsh h PHE 121 Cb 0.96 -0.31 -0.01 0.00 2.20 0.00 0.00 35.95 38.79 2wsh h PHE 121 CO 0.06 0.90 -0.05 0.82 -0.60 0.00 0.00 178.31 179.44 2wsh h ILE 122 N 1.01 1.27 -0.12 -0.55 2.04 -1.22 -0.36 117.51 119.58 2wsh h ILE 122 Ca 0.21 -1.06 -0.08 0.00 1.00 0.00 0.00 64.86 64.93 2wsh h ILE 122 Cb 0.35 1.35 -0.01 0.00 -0.74 0.00 0.00 36.82 37.77 2wsh h ILE 122 CO 0.00 0.34 -0.29 0.11 0.00 0.00 0.00 178.15 178.31 2wsh h LYS 123 N 0.34 0.23 -0.06 2.37 1.57 -1.34 0.70 116.57 120.38 2wsh h LYS 123 Ca 0.08 -0.08 -0.25 0.00 -1.87 0.00 0.00 60.65 58.53 2wsh h LYS 123 Cb 0.52 -0.02 0.02 0.00 0.08 0.00 0.00 32.23 32.83 2wsh h LYS 123 CO 0.03 0.51 -0.93 1.25 -0.57 0.00 0.00 179.45 179.73 2wsh h LEU 124 N 0.21 0.91 0.00 2.94 5.85 -1.01 -3.36 115.31 120.85 2wsh h LEU 124 Ca 0.03 -0.67 -0.12 0.00 0.84 0.00 0.00 57.88 57.96 2wsh h LEU 124 Cb 0.62 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 41.36 2wsh h LEU 124 CO 0.05 1.47 -2.10 0.49 -0.34 0.00 0.00 178.44 178.00 2wsh n PHE 125 N -3.88 0.00 -3.85 1.25 3.72 -0.17 -5.02 117.46 109.51 2wsh n PHE 125 Ca -0.09 0.00 -0.34 0.00 -0.05 0.00 0.00 57.45 56.97 2wsh n PHE 125 Cb 0.82 -0.65 0.02 0.00 -0.94 0.00 0.00 39.48 38.73 2wsh n PHE 125 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 176.76 176.80 2wsh n ASN 126 N -2.40 -3.71 -4.76 4.37 3.02 0.23 -4.87 115.26 107.14 2wsh n ASN 126 Ca -0.13 -1.09 -0.41 0.00 -0.03 0.00 0.00 54.58 52.92 2wsh n ASN 126 Cb 0.75 -2.86 -0.03 0.00 -0.61 0.00 0.00 39.78 37.04 2wsh n ASN 126 CO 0.00 0.00 0.00 -2.84 -2.62 0.00 0.00 177.26 171.80 2wsh s PRO 127 N -6.49 4.40 0.37 3.52 0.02 -1.26 -4.91 135.00 130.65 2wsh s PRO 127 Ca 0.36 2.12 0.18 0.00 0.02 0.00 0.00 61.00 63.68 2wsh s PRO 127 Cb -0.15 -3.13 1.12 0.00 0.02 0.00 0.00 34.50 32.37 2wsh s PRO 127 CO 0.90 -0.17 1.69 -1.35 -0.33 0.00 0.00 177.00 177.74 2wsh h PRO 128 N 4.16 0.33 0.00 5.54 0.11 -1.79 -1.18 132.00 139.17 2wsh h PRO 128 Ca -0.47 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.62 2wsh h PRO 128 Cb 1.22 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 32.26 2wsh h PRO 128 CO 0.70 0.22 -0.61 0.91 -0.21 0.00 0.00 178.00 179.01 2wsh n TRP 129 N -4.85 0.31 -2.07 0.65 7.02 0.18 -4.86 117.44 113.81 2wsh n TRP 129 Ca 0.30 0.09 -0.30 0.00 -1.02 0.00 0.00 57.50 56.57 2wsh n TRP 129 Cb 1.00 -0.48 0.02 0.00 -2.42 0.00 0.00 31.31 29.43 2wsh n TRP 129 CO 0.00 0.00 0.00 -0.80 -2.02 0.00 0.00 177.69 174.87 2wsh s ASN 130 N -3.71 6.06 0.00 -0.99 0.01 -0.45 -5.02 114.94 110.84 2wsh s ASN 130 Ca 0.08 1.22 0.24 0.00 -0.71 0.00 0.00 52.86 53.69 2wsh s ASN 130 Cb 0.15 -2.28 0.28 0.00 0.41 0.00 0.00 41.25 39.81 2wsh s ASN 130 CO 0.72 -0.90 1.31 2.30 -1.51 0.00 0.00 177.10 179.01