#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 -1.74 0.00 4.41 -0.00 -1.26 -1.41 115.22 115.21 2wsh n HIS -1 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.72 2wsh n HIS -1 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 29.99 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 -0.67 0.00 0.06 1.57 5.02 -1.26 -2.69 118.16 120.19 2wsh n LYS 2 Ca 0.00 0.00 -0.14 0.00 -2.02 0.00 0.00 58.31 56.15 2wsh n LYS 2 Cb 0.00 0.00 -0.14 0.00 -0.02 0.00 0.00 35.03 34.87 2wsh n LYS 2 CO 0.00 0.00 0.00 0.93 -0.52 0.00 0.00 177.40 177.81 2wsh h GLU 3 N 0.00 0.18 -0.45 1.97 5.08 -1.96 -2.95 114.58 116.44 2wsh h GLU 3 Ca 0.00 -0.30 -0.14 0.00 -1.00 0.00 0.00 59.36 57.92 2wsh h GLU 3 Cb 0.00 0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.35 2wsh h GLU 3 CO 0.00 1.05 -0.26 0.82 -1.00 0.00 0.00 179.01 179.62 2wsh h ILE 4 N 0.05 1.27 -0.31 3.13 5.03 -1.91 -2.91 117.51 121.86 2wsh h ILE 4 Ca -0.17 -1.43 0.02 0.00 -0.12 0.00 0.00 64.86 63.15 2wsh h ILE 4 Cb 1.95 1.20 -0.02 0.00 -3.03 0.00 0.00 36.82 36.92 2wsh h ILE 4 CO 0.16 0.49 0.16 0.00 -0.68 0.00 0.00 178.15 178.28 2wsh h ALA 5 N 0.87 0.38 -0.28 1.87 0.00 -1.84 0.30 119.26 120.56 2wsh h ALA 5 Ca 0.10 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.99 2wsh h ALA 5 Cb 0.84 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.56 2wsh h ALA 5 CO 0.07 -0.21 0.09 1.79 0.00 0.00 0.00 179.25 180.99 2wsh h THR 6 N 0.34 1.19 -0.25 0.00 1.35 -1.55 0.64 112.91 114.63 2wsh h THR 6 Ca 0.13 -0.60 -0.18 0.00 -0.55 0.00 0.00 66.41 65.20 2wsh h THR 6 Cb 0.03 1.07 -0.00 0.00 -1.73 0.00 0.00 68.15 67.52 2wsh h THR 6 CO -0.08 0.20 -0.55 -0.08 -0.25 0.00 0.00 175.52 174.76 2wsh h GLU 7 N 0.29 0.77 -0.26 4.72 4.57 -1.29 -3.27 114.58 120.11 2wsh h GLU 7 Ca 0.09 -0.49 0.00 0.00 -1.18 0.00 0.00 59.36 57.78 2wsh h GLU 7 Cb 0.22 0.06 0.00 0.00 -0.16 0.00 0.00 28.75 28.87 2wsh h GLU 7 CO -0.00 1.12 0.00 0.66 -1.18 0.00 0.00 179.01 179.60 2wsh n TYR 8 N -3.99 0.71 -3.50 0.92 4.01 0.08 -5.00 117.16 110.38 2wsh n TYR 8 Ca -0.04 -0.76 -0.19 0.00 -0.16 0.00 0.00 57.90 56.75 2wsh n TYR 8 Cb 0.62 -0.21 0.07 0.00 -0.31 0.00 0.00 39.34 39.51 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 -0.28 -2.64 -4.80 7.72 7.64 0.07 -4.95 113.62 116.38 2wsh n SER 9 Ca 0.17 -0.72 -0.38 0.00 1.01 0.00 0.00 58.87 58.96 2wsh n SER 9 Cb 0.72 -4.70 -0.06 0.00 -1.01 0.00 0.00 64.21 59.16 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 -3.47 3.63 -0.00 1.43 0.08 -0.34 -4.49 117.98 114.81 2wsh s PHE 10 Ca 0.10 0.86 -0.01 0.00 0.12 0.00 0.00 56.93 58.00 2wsh s PHE 10 Cb -0.02 -2.30 -0.04 0.00 -0.57 0.00 0.00 43.02 40.09 2wsh s PHE 10 CO 0.77 0.51 0.11 0.96 -0.10 0.00 0.00 175.22 177.46 2wsh s ILE 11 N -0.53 4.92 -0.03 0.64 -5.25 -0.18 -4.60 121.20 116.17 2wsh s ILE 11 Ca 0.22 -0.35 -0.30 0.00 -0.99 0.00 0.00 60.65 59.23 2wsh s ILE 11 Cb -0.15 -3.27 -0.05 0.00 2.95 0.00 0.00 42.46 41.93 2wsh s ILE 11 CO 0.10 0.33 1.52 -0.75 -1.79 0.00 0.00 174.94 174.36 2wsh s LYS 12 N -1.82 4.22 -0.23 0.37 2.20 -1.26 -0.51 119.74 122.71 2wsh s LYS 12 Ca 0.24 2.07 -0.18 0.00 -0.36 0.00 0.00 55.97 57.75 2wsh s LYS 12 Cb -0.12 -3.76 -0.17 0.00 -1.51 0.00 0.00 37.83 32.27 2wsh s LYS 12 CO 0.16 -0.72 0.01 0.98 -0.36 0.00 0.00 175.35 175.41 2wsh n TYR 13 N 6.22 0.64 -3.47 4.03 9.36 0.44 -4.91 117.16 129.48 2wsh n TYR 13 Ca 0.15 0.27 -0.12 0.00 3.32 0.00 0.00 57.90 61.52 2wsh n TYR 13 Cb 0.43 -1.07 -0.03 0.00 -0.63 0.00 0.00 39.34 38.04 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 -2.43 0.00 -0.18 2.97 -1.32 -1.05 -5.01 115.64 108.63 2wsh s THR 14 Ca -0.32 0.00 -0.01 0.00 -1.21 0.00 0.00 61.69 60.14 2wsh s THR 14 Cb 0.09 -1.00 -0.01 0.00 -1.51 0.00 0.00 72.50 70.08 2wsh s THR 14 CO 0.56 0.00 -0.11 -0.70 -2.21 0.00 0.00 174.62 172.17 2wsh s GLU 15 N -2.84 3.32 0.30 7.08 2.12 -1.26 -0.91 118.70 126.52 2wsh s GLU 15 Ca -0.01 -0.68 -0.29 0.00 0.36 0.00 0.00 54.97 54.35 2wsh s GLU 15 Cb -0.01 -2.78 -0.10 0.00 0.26 0.00 0.00 34.13 31.51 2wsh s GLU 15 CO -0.06 -0.02 1.18 -0.51 -0.54 0.00 0.00 175.26 175.31 2wsh s LEU 16 N 0.96 4.49 0.02 2.70 1.43 -0.11 -5.00 118.68 123.18 2wsh s LEU 16 Ca -0.02 2.44 0.01 0.00 -1.03 0.00 0.00 54.13 55.54 2wsh s LEU 16 Cb -0.15 -3.65 -0.01 0.00 0.03 0.00 0.00 46.19 42.41 2wsh s LEU 16 CO -0.01 -0.31 -0.05 -1.83 0.23 0.00 0.00 176.35 174.38 2wsh s GLU 17 N -1.61 0.38 0.27 1.70 -1.05 -1.26 -4.61 118.70 112.53 2wsh s GLU 17 Ca 0.46 -0.42 -0.19 0.00 -0.15 0.00 0.00 54.97 54.68 2wsh s GLU 17 Cb -0.35 -0.24 -0.09 0.00 -0.44 0.00 0.00 34.13 33.02 2wsh s GLU 17 CO 0.46 0.05 0.76 -0.51 0.95 0.00 0.00 175.26 176.97 2wsh s LEU 18 N -0.80 4.23 0.00 1.83 1.43 -1.26 -0.57 118.68 123.54 2wsh s LEU 18 Ca -0.05 1.42 -0.01 0.00 -1.03 0.00 0.00 54.13 54.47 2wsh s LEU 18 Cb -0.06 -3.83 0.08 0.00 0.03 0.00 0.00 46.19 42.41 2wsh s LEU 18 CO -0.00 -0.07 0.57 -0.90 0.23 0.00 0.00 176.35 176.18 2wsh n ASP 19 N 0.29 0.73 -0.38 2.29 5.68 -0.04 -4.82 116.55 120.30 2wsh n ASP 19 Ca 0.00 -1.62 0.38 0.00 -0.50 0.00 0.00 54.79 53.05 2wsh n ASP 19 Cb 0.52 -0.37 0.76 0.00 -1.14 0.00 0.00 41.12 40.88 2wsh n ASP 19 CO 0.00 0.00 0.00 -0.78 -1.33 0.00 0.00 177.20 175.09 2wsh h ASP 20 N -0.37 0.00 -0.15 -1.12 1.82 -1.98 -0.34 116.42 114.28 2wsh h ASP 20 Ca -0.19 0.00 -0.04 0.00 -0.39 0.00 0.00 57.03 56.41 2wsh h ASP 20 Cb 0.69 0.00 -0.03 0.00 0.68 0.00 0.00 39.33 40.67 2wsh h ASP 20 CO 0.20 0.00 -0.13 -3.20 -1.61 0.00 0.00 179.24 174.50 2wsh n ASN 21 N -4.12 2.59 -0.05 2.28 2.85 -1.26 -4.99 115.26 112.56 2wsh n ASN 21 Ca 0.28 -3.42 -0.01 0.00 -0.11 0.00 0.00 54.58 51.33 2wsh n ASN 21 Cb 1.37 -0.53 -0.00 0.00 1.24 0.00 0.00 39.78 41.86 2wsh n ASN 21 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 2wsh n GLY 22 N -1.08 0.47 3.81 8.20 0.00 -0.14 -5.03 105.19 111.43 2wsh n GLY 22 Ca 0.22 -0.22 -0.29 0.00 0.00 0.00 0.00 46.02 45.74 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 -2.22 5.70 0.08 1.61 1.04 -1.26 -4.81 113.70 113.84 2wsh s SER 23 Ca 0.00 0.01 -0.31 0.00 0.48 0.00 0.00 55.95 56.13 2wsh s SER 23 Cb 0.00 -1.57 -0.08 0.00 0.10 0.00 0.00 66.02 64.47 2wsh s SER 23 CO 0.00 0.13 1.51 -0.63 0.98 0.00 0.00 173.24 175.23 2wsh s ILE 24 N -1.54 3.21 0.29 -1.02 1.01 -1.26 -0.86 121.20 121.03 2wsh s ILE 24 Ca 0.31 0.75 -0.30 0.00 0.00 0.00 0.00 60.65 61.41 2wsh s ILE 24 Cb -0.12 -3.48 -0.11 0.00 0.01 0.00 0.00 42.46 38.76 2wsh s ILE 24 CO 0.24 0.02 1.57 -0.54 0.00 0.00 0.00 174.94 176.23 2wsh s LYS 25 N 1.93 4.15 0.79 2.79 1.02 0.27 -4.88 119.74 125.82 2wsh s LYS 25 Ca 0.68 2.53 -0.11 0.00 0.02 0.00 0.00 55.97 59.10 2wsh s LYS 25 Cb -0.37 -3.04 0.07 0.00 -0.52 0.00 0.00 37.83 33.97 2wsh s LYS 25 CO 0.30 -0.59 1.09 -0.65 -0.92 0.00 0.00 175.35 174.58 2wsh s GLN 26 N -0.51 2.08 0.17 1.68 -0.21 -1.26 -4.78 119.66 116.84 2wsh s GLN 26 Ca 0.62 1.10 -0.15 0.00 0.02 0.00 0.00 55.36 56.95 2wsh s GLN 26 Cb -0.47 -1.88 -0.07 0.00 1.00 0.00 0.00 33.01 31.59 2wsh s GLN 26 CO 0.47 -1.75 0.59 -0.51 -2.12 0.00 0.00 175.29 171.97 2wsh s LEU 27 N -5.97 4.33 -0.34 2.90 1.43 -1.26 -5.00 118.68 114.77 2wsh s LEU 27 Ca 0.61 1.14 0.15 0.00 -1.03 0.00 0.00 54.13 55.01 2wsh s LEU 27 Cb -0.17 -3.36 0.46 0.00 0.03 0.00 0.00 46.19 43.14 2wsh s LEU 27 CO 0.56 0.07 1.00 -1.54 0.23 0.00 0.00 176.35 176.68 2wsh n SER 28 N 0.72 2.23 -4.44 2.29 3.41 -1.26 -5.08 113.62 111.49 2wsh n SER 28 Ca -0.04 -2.89 -0.22 0.00 -0.26 0.00 0.00 58.87 55.46 2wsh n SER 28 Cb 0.52 -0.51 -0.10 0.00 -0.26 0.00 0.00 64.21 63.86 2wsh n SER 28 CO 0.00 0.00 0.00 0.27 -0.16 0.00 0.00 175.04 175.15 2wsh s ILE 29 N -3.73 2.06 0.53 -1.33 -4.36 -1.26 -5.12 121.20 107.99 2wsh s ILE 29 Ca 0.32 -2.27 -0.22 0.00 -0.26 0.00 0.00 60.65 58.23 2wsh s ILE 29 Cb 0.43 -2.31 -0.06 0.00 1.25 0.00 0.00 42.46 41.78 2wsh s ILE 29 CO -0.02 -0.41 1.21 -2.65 0.24 0.00 0.00 174.94 173.32 2wsh n PRO 30 N -0.57 1.49 -1.84 0.37 -0.02 -1.26 -4.98 135.00 128.19 2wsh n PRO 30 Ca -0.06 0.55 -0.31 0.00 -2.02 0.00 0.00 63.50 61.66 2wsh n PRO 30 Cb 0.61 -2.39 0.02 0.00 -0.02 0.00 0.00 33.50 31.73 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 -0.92 5.92 0.06 2.55 3.84 -1.26 -5.01 114.94 120.12 2wsh s ASN 31 Ca 0.70 1.36 0.06 0.00 0.21 0.00 0.00 52.86 55.19 2wsh s ASN 31 Cb -0.45 -2.32 -0.03 0.00 -0.55 0.00 0.00 41.25 37.91 2wsh s ASN 31 CO 0.51 -1.06 -0.16 -0.54 -2.79 0.00 0.00 177.10 173.05 2wsh s LYS 32 N -5.22 0.99 0.09 0.43 1.02 -1.26 -5.04 119.74 110.75 2wsh s LYS 32 Ca 0.56 -0.93 0.08 0.00 0.02 0.00 0.00 55.97 55.71 2wsh s LYS 32 Cb -0.11 -1.06 -0.03 0.00 -0.52 0.00 0.00 37.83 36.10 2wsh s LYS 32 CO 0.53 0.25 -0.22 0.71 -0.92 0.00 0.00 175.35 175.71 2wsh s TYR 33 N -1.04 1.86 -1.00 3.18 2.02 -1.26 -1.01 117.35 120.09 2wsh s TYR 33 Ca 0.02 -0.40 -0.08 0.00 -0.37 0.00 0.00 57.07 56.23 2wsh s TYR 33 Cb -0.09 -1.04 -0.04 0.00 -0.40 0.00 0.00 41.96 40.39 2wsh s TYR 33 CO 0.02 0.19 0.83 0.09 -1.57 0.00 0.00 175.55 175.11 2wsh n ASN 34 N 1.26 -6.47 -4.36 2.29 3.02 -1.01 -4.66 115.26 105.32 2wsh n ASN 34 Ca -0.19 -0.67 -0.22 0.00 -0.03 0.00 0.00 54.58 53.46 2wsh n ASN 34 Cb 0.53 -4.61 -0.11 0.00 -0.61 0.00 0.00 39.78 34.99 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 -3.31 1.94 -0.08 2.41 -7.23 -0.63 -1.01 120.40 112.49 2wsh s VAL 35 Ca 0.35 -2.01 -0.21 0.00 -1.81 0.00 0.00 61.98 58.31 2wsh s VAL 35 Cb -0.07 -1.94 -0.04 0.00 0.56 0.00 0.00 36.38 34.88 2wsh s VAL 35 CO 0.78 -0.32 0.59 -0.63 -0.31 0.00 0.00 175.10 175.20 2wsh s ILE 36 N -2.13 5.08 0.11 -0.62 -1.09 -0.43 -2.11 121.20 120.00 2wsh s ILE 36 Ca 0.18 1.20 0.08 0.00 -2.23 0.00 0.00 60.65 59.89 2wsh s ILE 36 Cb -0.05 -3.93 -0.04 0.00 -1.58 0.00 0.00 42.46 36.86 2wsh s ILE 36 CO 0.08 0.31 -0.16 -0.72 -1.23 0.00 0.00 174.94 173.22 2wsh s TYR 37 N 0.55 2.59 -0.08 3.97 -0.85 -0.01 -0.26 117.35 123.25 2wsh s TYR 37 Ca 0.31 -0.23 0.05 0.00 -0.52 0.00 0.00 57.07 56.68 2wsh s TYR 37 Cb -0.17 -1.38 -0.00 0.00 0.38 0.00 0.00 41.96 40.79 2wsh s TYR 37 CO 0.15 0.39 -0.24 0.00 -1.52 0.00 0.00 175.55 174.32 2wsh s ALA 38 N -1.14 2.17 -0.19 9.51 0.00 0.26 -0.56 121.76 131.80 2wsh s ALA 38 Ca 0.19 -1.00 -0.12 0.00 0.00 0.00 0.00 51.96 51.02 2wsh s ALA 38 Cb -0.11 -0.76 -0.05 0.00 0.00 0.00 0.00 23.12 22.21 2wsh s ALA 38 CO 0.11 0.34 0.24 0.42 0.00 0.00 0.00 175.76 176.87 2wsh s ILE 39 N 0.12 5.33 -0.08 0.00 1.01 -0.36 -0.73 121.20 126.49 2wsh s ILE 39 Ca -0.12 0.40 0.04 0.00 0.00 0.00 0.00 60.65 60.97 2wsh s ILE 39 Cb -0.16 -3.58 -0.00 0.00 0.01 0.00 0.00 42.46 38.73 2wsh s ILE 39 CO 0.07 0.37 -0.23 0.00 0.00 0.00 0.00 174.94 175.15 2wsh s ALA 40 N 0.71 2.04 -0.22 9.38 0.00 -0.12 -0.82 121.76 132.72 2wsh s ALA 40 Ca 0.13 -0.91 -0.03 0.00 0.00 0.00 0.00 51.96 51.14 2wsh s ALA 40 Cb -0.13 -0.74 -0.00 0.00 0.00 0.00 0.00 23.12 22.25 2wsh s ALA 40 CO 0.03 0.30 -0.05 0.42 0.00 0.00 0.00 175.76 176.46 2wsh s ILE 41 N 0.25 3.26 -1.56 0.00 -1.09 0.06 -0.98 121.20 121.14 2wsh s ILE 41 Ca -0.14 -0.55 -0.14 0.00 -2.23 0.00 0.00 60.65 57.58 2wsh s ILE 41 Cb -0.16 -2.48 0.09 0.00 -1.58 0.00 0.00 42.46 38.33 2wsh s ILE 41 CO 0.07 0.42 0.95 0.59 -1.23 0.00 0.00 174.94 175.74 2wsh n ASN 42 N 4.78 -4.52 -0.14 3.58 3.02 0.78 -1.38 115.26 121.38 2wsh n ASN 42 Ca -0.18 -0.81 -0.02 0.00 -0.03 0.00 0.00 54.58 53.53 2wsh n ASN 42 Cb 0.51 -3.72 -0.01 0.00 -0.61 0.00 0.00 39.78 35.95 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 -2.81 -3.86 -4.56 6.41 8.00 -1.26 -5.01 116.55 113.45 2wsh n ASP 43 Ca 0.04 0.04 -0.34 0.00 0.71 0.00 0.00 54.79 55.24 2wsh n ASP 43 Cb 0.52 -1.52 -0.11 0.00 -0.02 0.00 0.00 41.12 39.99 2wsh n ASP 43 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 2wsh s GLU 44 N -1.15 3.57 -0.06 -1.24 2.02 -0.48 -4.36 118.70 117.00 2wsh s GLU 44 Ca 0.00 -0.46 -0.30 0.00 0.02 0.00 0.00 54.97 54.23 2wsh s GLU 44 Cb 0.00 -2.94 -0.04 0.00 0.10 0.00 0.00 34.13 31.25 2wsh s GLU 44 CO 0.00 0.35 1.44 -1.17 0.02 0.00 0.00 175.26 175.91 2wsh s LEU 45 N 0.08 4.28 -0.02 1.80 2.96 -0.50 -0.76 118.68 126.52 2wsh s LEU 45 Ca 0.01 2.04 0.06 0.00 -0.22 0.00 0.00 54.13 56.02 2wsh s LEU 45 Cb -0.13 -3.55 -0.09 0.00 0.50 0.00 0.00 46.19 42.93 2wsh s LEU 45 CO 0.02 -0.79 0.10 1.33 -1.32 0.00 0.00 176.35 175.69 2wsh n VAL 46 N 5.10 0.10 -3.68 1.68 0.24 -0.00 -4.57 118.33 117.20 2wsh n VAL 46 Ca 0.15 -0.16 -0.14 0.00 -2.04 0.00 0.00 64.34 62.14 2wsh n VAL 46 Cb 0.44 0.06 -0.08 0.00 -1.47 0.00 0.00 33.84 32.78 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 -2.35 -0.57 -0.17 6.34 5.04 -1.18 -0.55 117.35 123.90 2wsh s TYR 47 Ca -0.02 1.35 -0.00 0.00 -2.44 0.00 0.00 57.07 55.95 2wsh s TYR 47 Cb 0.03 0.21 0.00 0.00 0.35 0.00 0.00 41.96 42.56 2wsh s TYR 47 CO 0.25 -0.32 -0.14 0.42 -1.34 0.00 0.00 175.55 174.41 2wsh s ILE 48 N 0.05 2.69 0.35 3.14 -1.09 -1.26 -1.22 121.20 123.86 2wsh s ILE 48 Ca -0.02 -0.75 0.03 0.00 -2.23 0.00 0.00 60.65 57.69 2wsh s ILE 48 Cb -0.04 -2.15 -0.05 0.00 -1.58 0.00 0.00 42.46 38.64 2wsh s ILE 48 CO 0.02 0.50 0.08 -0.83 -1.23 0.00 0.00 174.94 173.48 2wsh s GLY 49 N 1.00 2.22 0.04 6.18 0.00 0.27 -4.98 107.32 112.05 2wsh s GLY 49 Ca -0.02 -1.78 0.03 0.00 0.00 0.00 0.00 44.72 42.96 2wsh s GLY 49 CO -0.03 -1.81 -0.10 -1.59 0.00 0.00 0.00 173.10 169.57 2wsh s LYS 50 N -3.85 0.63 -0.05 2.90 -2.85 -1.26 -0.83 119.74 114.43 2wsh s LYS 50 Ca 0.32 -0.71 -0.30 0.00 -1.00 0.00 0.00 55.97 54.29 2wsh s LYS 50 Cb 0.07 -0.51 0.08 0.00 -2.06 0.00 0.00 37.83 35.40 2wsh s LYS 50 CO 0.15 0.11 0.73 -0.08 0.10 0.00 0.00 175.35 176.36 2wsh s THR 51 N -1.08 0.00 -0.62 3.79 -1.32 -0.90 -4.96 115.64 110.55 2wsh s THR 51 Ca -0.05 0.00 0.24 0.00 -1.21 0.00 0.00 61.69 60.67 2wsh s THR 51 Cb -0.08 -1.00 0.07 0.00 -1.51 0.00 0.00 72.50 69.98 2wsh s THR 51 CO 0.01 0.00 1.35 0.11 -2.21 0.00 0.00 174.62 173.87 2wsh h LYS 52 N 2.80 0.00 -2.36 7.08 1.57 -1.93 -1.64 116.57 122.09 2wsh h LYS 52 Ca -0.26 0.00 -0.37 0.00 -1.87 0.00 0.00 60.65 58.15 2wsh h LYS 52 Cb 1.16 0.00 -0.35 0.00 0.08 0.00 0.00 32.23 33.12 2wsh h LYS 52 CO 0.37 0.00 -0.66 1.21 -0.57 0.00 0.00 179.45 179.80 2wsh s ASN 53 N -4.35 2.00 0.13 0.86 3.84 -1.26 -2.40 114.94 113.76 2wsh s ASN 53 Ca 0.06 -0.76 -0.14 0.00 0.21 0.00 0.00 52.86 52.23 2wsh s ASN 53 Cb 0.13 0.31 -0.01 0.00 -0.55 0.00 0.00 41.25 41.12 2wsh s ASN 53 CO 0.71 -0.39 1.58 0.25 -2.79 0.00 0.00 177.10 176.47 2wsh h LEU 54 N 8.30 0.73 -0.77 3.21 5.85 -1.36 -1.55 115.31 129.72 2wsh h LEU 54 Ca -0.15 -0.30 -0.05 0.00 0.84 0.00 0.00 57.88 58.22 2wsh h LEU 54 Cb 1.08 -0.19 -0.03 0.00 0.37 0.00 0.00 40.66 41.88 2wsh h LEU 54 CO 0.35 0.85 0.29 0.03 -0.34 0.00 0.00 178.44 179.61 2wsh h ARG 55 N 0.58 1.16 -0.47 1.25 3.08 -1.96 -0.89 114.38 117.15 2wsh h ARG 55 Ca 0.12 -0.22 -0.01 0.00 0.07 0.00 0.00 59.98 59.94 2wsh h ARG 55 Cb 0.47 -0.18 -0.02 0.00 0.08 0.00 0.00 29.97 30.32 2wsh h ARG 55 CO 0.02 0.96 0.24 -0.22 -1.07 0.00 0.00 179.97 179.90 2wsh h LYS 56 N 1.12 0.66 -0.38 0.04 3.64 -1.91 -0.56 116.57 119.20 2wsh h LYS 56 Ca 0.25 -0.09 -0.09 0.00 -1.27 0.00 0.00 60.65 59.46 2wsh h LYS 56 Cb 0.24 -0.13 -0.02 0.00 -0.41 0.00 0.00 32.23 31.92 2wsh h LYS 56 CO -0.02 0.54 -0.13 -0.09 -2.27 0.00 0.00 179.45 177.49 2wsh h ARG 57 N 0.62 0.67 -0.10 1.90 9.65 -0.93 -1.58 114.38 124.60 2wsh h ARG 57 Ca 0.16 -0.22 -0.16 0.00 -1.10 0.00 0.00 59.98 58.67 2wsh h ARG 57 Cb 0.08 -0.06 -0.01 0.00 -1.39 0.00 0.00 29.97 28.59 2wsh h ARG 57 CO -0.02 0.77 -0.61 0.82 2.80 0.00 0.00 179.97 183.73 2wsh h ILE 58 N 0.61 1.37 -0.89 1.20 2.04 -1.03 -2.22 117.51 118.59 2wsh h ILE 58 Ca 0.11 -1.95 0.02 0.00 1.00 0.00 0.00 64.86 64.03 2wsh h ILE 58 Cb 0.57 1.95 -0.05 0.00 -0.74 0.00 0.00 36.82 38.56 2wsh h ILE 58 CO 0.04 0.59 0.59 0.78 0.00 0.00 0.00 178.15 180.14 2wsh h ASN 59 N 0.26 0.99 -0.35 1.72 -0.26 -0.74 0.55 115.58 117.75 2wsh h ASN 59 Ca -0.01 -0.02 -0.03 0.00 -0.56 0.00 0.00 56.30 55.69 2wsh h ASN 59 Cb 1.13 -0.24 -0.01 0.00 -1.06 0.00 0.00 38.32 38.14 2wsh h ASN 59 CO 0.10 0.70 0.11 0.22 -1.06 0.00 0.00 177.43 177.50 2wsh h TYR 60 N 1.16 0.57 -0.27 1.19 3.20 -1.00 -2.27 116.97 119.55 2wsh h TYR 60 Ca 0.34 -0.06 -0.06 0.00 3.14 0.00 0.00 58.73 62.09 2wsh h TYR 60 Cb -0.06 -0.16 -0.02 0.00 1.54 0.00 0.00 36.73 38.03 2wsh h TYR 60 CO -0.00 0.55 -0.10 1.88 -1.64 0.00 0.00 178.16 178.85 2wsh h TYR 61 N 0.42 0.47 -0.48 -3.82 0.05 -1.03 0.22 116.97 112.79 2wsh h TYR 61 Ca 0.11 -0.06 -0.01 0.00 0.05 0.00 0.00 58.73 58.83 2wsh h TYR 61 Cb 0.25 -0.13 -0.02 0.00 1.01 0.00 0.00 36.73 37.84 2wsh h TYR 61 CO 0.01 0.54 0.27 0.00 -1.05 0.00 0.00 178.16 177.93 2wsh h ARG 62 N 0.41 0.64 0.00 4.88 3.08 -0.50 -3.35 114.38 119.55 2wsh h ARG 62 Ca 0.08 -0.06 0.00 0.00 0.07 0.00 0.00 59.98 60.07 2wsh h ARG 62 Cb 0.44 -0.14 0.00 0.00 0.08 0.00 0.00 29.97 30.35 2wsh h ARG 62 CO 0.02 0.47 -0.16 0.25 -1.07 0.00 0.00 179.97 179.48 2wsh n THR 63 N -4.42 0.00 -0.13 2.04 -2.24 -0.89 -4.83 114.28 103.81 2wsh n THR 63 Ca 0.04 -0.38 -0.04 0.00 -2.27 0.00 0.00 64.05 61.40 2wsh n THR 63 Cb 0.09 0.90 0.02 0.00 -2.10 0.00 0.00 70.33 69.24 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 0.00 0.26 0.00 6.98 0.00 -0.72 0.18 119.26 125.96 2wsh h ALA 64 Ca 0.00 0.17 0.00 0.00 0.00 0.00 0.00 54.91 55.08 2wsh h ALA 64 Cb 0.00 0.36 0.00 0.00 0.00 0.00 0.00 17.79 18.15 2wsh h ALA 64 CO 0.00 -0.46 0.00 0.44 0.00 0.00 0.00 179.25 179.23 2wsh n ILE 65 N -5.34 0.98 0.99 0.00 -5.35 -1.26 -2.01 119.36 107.37 2wsh n ILE 65 Ca 0.03 0.36 0.11 0.00 -0.27 0.00 0.00 62.75 62.99 2wsh n ILE 65 Cb 0.25 -1.28 0.05 0.00 -1.74 0.00 0.00 39.64 36.91 2wsh n ILE 65 CO 0.00 0.00 0.00 0.59 -1.76 0.00 0.00 176.55 175.38 2wsh n ASN 66 N -2.08 2.54 -4.51 7.28 3.02 0.03 -4.88 115.26 116.65 2wsh n ASN 66 Ca 0.01 -1.77 -0.43 0.00 -0.03 0.00 0.00 54.58 52.36 2wsh n ASN 66 Cb 0.16 0.22 -0.05 0.00 -0.61 0.00 0.00 39.78 39.50 2wsh n ASN 66 CO 0.00 0.00 0.00 -0.13 -2.62 0.00 0.00 177.26 174.51 2wsh s ARG 67 N -2.20 3.30 0.31 3.52 1.81 -0.85 -4.91 118.95 119.94 2wsh s ARG 67 Ca 0.23 -0.36 0.09 0.00 -1.72 0.00 0.00 55.73 53.97 2wsh s ARG 67 Cb 0.19 -4.01 0.52 0.00 -0.45 0.00 0.00 34.95 31.20 2wsh s ARG 67 CO 0.42 -1.24 1.73 0.87 -0.68 0.00 0.00 175.30 176.40 2wsh h LYS 68 N 9.07 0.15 0.00 3.54 1.79 -1.90 -3.05 116.57 126.18 2wsh h LYS 68 Ca -0.26 -0.07 -0.02 0.00 -2.18 0.00 0.00 60.65 58.12 2wsh h LYS 68 Cb 1.09 -0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.73 2wsh h LYS 68 CO 0.99 0.55 -0.09 0.38 -1.08 0.00 0.00 179.45 180.20 2wsh h ASP 69 N 0.13 0.00 -1.25 0.86 -0.00 -1.97 -3.55 116.42 110.63 2wsh h ASP 69 Ca 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 57.03 57.04 2wsh h ASP 69 Cb 0.80 0.00 0.00 0.00 -0.00 0.00 0.00 39.33 40.13 2wsh h ASP 69 CO 0.06 0.09 0.00 0.29 -0.00 0.00 0.00 179.24 179.69 2wsh n LYS 70 N -3.48 3.01 -1.48 4.15 5.02 -1.16 -5.29 118.16 118.93 2wsh n LYS 70 Ca -0.01 0.00 -0.43 0.00 -2.02 0.00 0.00 58.31 55.85 2wsh n LYS 70 Cb 0.24 0.00 -0.14 0.00 -0.02 0.00 0.00 35.03 35.11 2wsh n LYS 70 CO 0.00 0.00 0.00 -0.40 -0.52 0.00 0.00 177.40 176.48 2wsh n ASP 73 N 0.00 0.43 -1.66 4.39 5.75 -1.26 -5.15 116.55 119.05 2wsh n ASP 73 Ca 0.00 0.20 -0.06 0.00 -0.01 0.00 0.00 54.79 54.92 2wsh n ASP 73 Cb 0.00 -0.95 0.08 0.00 -1.03 0.00 0.00 41.12 39.22 2wsh n ASP 73 CO 0.00 0.00 0.00 -1.54 -0.11 0.00 0.00 177.20 175.55 2wsh n SER 74 N 10.47 2.68 0.02 -1.12 3.41 -1.26 -4.86 113.62 122.96 2wsh n SER 74 Ca 0.64 -3.18 -0.12 0.00 -0.26 0.00 0.00 58.87 55.95 2wsh n SER 74 Cb 0.05 -0.42 -0.06 0.00 -0.26 0.00 0.00 64.21 63.52 2wsh n SER 74 CO 0.00 0.00 0.00 0.74 -0.16 0.00 0.00 175.04 175.62 2wsh h THR 75 N 3.26 1.00 -0.98 6.66 2.02 -1.99 -1.41 112.91 121.47 2wsh h THR 75 Ca 0.06 -0.02 0.02 0.00 0.77 0.00 0.00 66.41 67.24 2wsh h THR 75 Cb 1.39 0.95 -0.05 0.00 -1.74 0.00 0.00 68.15 68.69 2wsh h THR 75 CO 0.31 0.01 0.65 0.11 0.37 0.00 0.00 175.52 176.97 2wsh h LYS 76 N 0.05 1.27 -0.80 6.66 1.57 -1.99 -0.17 116.57 123.17 2wsh h LYS 76 Ca 0.02 -0.08 -0.00 0.00 -1.87 0.00 0.00 60.65 58.72 2wsh h LYS 76 Cb -0.00 -0.29 -0.04 0.00 0.08 0.00 0.00 32.23 31.98 2wsh h LYS 76 CO -0.01 0.84 0.49 1.03 -0.57 0.00 0.00 179.45 181.24 2wsh h SER 77 N 1.31 0.95 -0.65 0.86 0.87 -1.76 -1.34 113.55 113.80 2wsh h SER 77 Ca 0.37 -0.06 -0.01 0.00 -1.23 0.00 0.00 61.79 60.86 2wsh h SER 77 Cb -0.12 -0.24 -0.03 0.00 -0.44 0.00 0.00 62.40 61.57 2wsh h SER 77 CO -0.09 0.72 0.36 0.00 -0.53 0.00 0.00 176.83 177.29 2wsh h ALA 78 N 1.27 0.83 -0.41 6.23 0.00 -0.02 -2.06 119.26 125.10 2wsh h ALA 78 Ca 0.29 -0.10 -0.12 0.00 0.00 0.00 0.00 54.91 54.97 2wsh h ALA 78 Cb -0.06 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.46 2wsh h ALA 78 CO -0.06 0.34 -0.23 -0.07 0.00 0.00 0.00 179.25 179.24 2wsh h LEU 79 N 0.88 0.84 -0.53 0.00 3.38 -0.73 -0.77 115.31 118.38 2wsh h LEU 79 Ca 0.23 -0.31 -0.03 0.00 0.09 0.00 0.00 57.88 57.86 2wsh h LEU 79 Cb 0.04 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.53 2wsh h LEU 79 CO -0.04 1.04 0.23 0.40 0.09 0.00 0.00 178.44 180.16 2wsh h ILE 80 N 0.72 1.21 -0.36 1.22 2.04 -1.07 -0.24 117.51 121.03 2wsh h ILE 80 Ca 0.10 -0.64 -0.05 0.00 1.00 0.00 0.00 64.86 65.27 2wsh h ILE 80 Cb 0.76 0.65 -0.01 0.00 -0.74 0.00 0.00 36.82 37.47 2wsh h ILE 80 CO 0.06 0.25 0.04 0.45 0.00 0.00 0.00 178.15 178.95 2wsh h HIS 81 N 0.71 0.65 -0.55 1.37 3.86 -1.20 -1.76 115.15 118.23 2wsh h HIS 81 Ca 0.18 -0.10 0.01 0.00 -1.16 0.00 0.00 60.37 59.30 2wsh h HIS 81 Cb 0.17 -0.17 -0.03 0.00 1.06 0.00 0.00 27.41 28.44 2wsh h HIS 81 CO 0.00 0.68 0.35 1.03 0.86 0.00 0.00 177.93 180.86 2wsh h SER 82 N 0.43 0.60 -0.59 2.45 0.87 -1.00 -1.88 113.55 114.43 2wsh h SER 82 Ca 0.11 -0.01 -0.06 0.00 -1.23 0.00 0.00 61.79 60.60 2wsh h SER 82 Cb 0.39 -0.14 -0.03 0.00 -0.44 0.00 0.00 62.40 62.18 2wsh h SER 82 CO 0.01 0.43 0.17 0.00 -0.53 0.00 0.00 176.83 176.91 2wsh h ALA 83 N 1.22 1.11 -0.26 6.23 0.00 -0.93 -2.58 119.26 124.04 2wsh h ALA 83 Ca 0.21 -0.22 -0.11 0.00 0.00 0.00 0.00 54.91 54.79 2wsh h ALA 83 Cb -0.05 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.48 2wsh h ALA 83 CO -0.06 0.60 -0.30 -0.07 0.00 0.00 0.00 179.25 179.42 2wsh h LEU 84 N 0.93 0.56 -1.22 0.00 3.38 -1.06 -1.51 115.31 116.39 2wsh h LEU 84 Ca 0.20 -0.21 -0.08 0.00 0.09 0.00 0.00 57.88 57.88 2wsh h LEU 84 Cb 0.31 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 2wsh h LEU 84 CO -0.00 0.83 -0.39 0.11 0.09 0.00 0.00 178.44 179.08 2wsh h LYS 85 N 0.47 0.00 0.00 1.13 1.57 -1.01 -2.49 116.57 116.24 2wsh h LYS 85 Ca 0.06 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.84 2wsh h LYS 85 Cb 0.76 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.07 2wsh h LYS 85 CO 0.06 0.39 -0.21 0.39 -0.57 0.00 0.00 179.45 179.51 2wsh n GLU 86 N -4.02 0.21 0.00 3.15 1.02 -1.00 -4.93 120.64 115.07 2wsh n GLU 86 Ca -0.02 0.13 0.00 0.00 -0.02 0.00 0.00 57.16 57.25 2wsh n GLU 86 Cb 0.43 -1.70 0.00 0.00 -0.02 0.00 0.00 31.44 30.15 2wsh n GLU 86 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2wsh n GLY 87 N 1.36 0.75 3.75 0.62 0.00 -0.94 -5.08 105.19 105.65 2wsh n GLY 87 Ca 0.05 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.74 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 -2.50 4.67 -0.18 1.61 0.01 -0.60 -4.99 113.70 111.73 2wsh s SER 88 Ca 0.00 2.13 -0.24 0.00 1.31 0.00 0.00 55.95 59.15 2wsh s SER 88 Cb 0.00 -2.56 -0.02 0.00 0.21 0.00 0.00 66.02 63.65 2wsh s SER 88 CO 0.00 -1.93 0.78 -0.75 0.41 0.00 0.00 173.24 171.75 2wsh s LYS 89 N -4.08 4.27 -0.19 12.44 2.20 -1.26 -4.54 119.74 128.58 2wsh s LYS 89 Ca 0.69 0.91 -0.01 0.00 -0.36 0.00 0.00 55.97 57.21 2wsh s LYS 89 Cb -0.24 -3.58 0.00 0.00 -1.51 0.00 0.00 37.83 32.51 2wsh s LYS 89 CO 0.44 -0.32 -0.13 0.08 -0.36 0.00 0.00 175.35 175.07 2wsh s VAL 90 N 2.13 2.71 0.07 4.02 1.01 -1.26 -0.15 120.40 128.93 2wsh s VAL 90 Ca 0.36 -0.72 0.07 0.00 0.00 0.00 0.00 61.98 61.68 2wsh s VAL 90 Cb -0.16 -2.19 -0.03 0.00 0.00 0.00 0.00 36.38 34.00 2wsh s VAL 90 CO 0.12 0.49 -0.18 -1.61 0.00 0.00 0.00 175.10 173.91 2wsh s GLU 91 N 1.30 1.08 -0.18 2.72 2.02 -0.15 -0.93 118.70 124.56 2wsh s GLU 91 Ca 0.04 -1.00 -0.04 0.00 0.02 0.00 0.00 54.97 53.99 2wsh s GLU 91 Cb -0.14 -1.21 -0.02 0.00 0.10 0.00 0.00 34.13 32.86 2wsh s GLU 91 CO -0.07 0.29 -0.03 -0.06 0.02 0.00 0.00 175.26 175.41 2wsh s PHE 92 N -1.06 3.02 0.09 1.61 0.08 -0.08 -0.95 117.98 120.69 2wsh s PHE 92 Ca 0.04 -0.43 0.05 0.00 0.12 0.00 0.00 56.93 56.71 2wsh s PHE 92 Cb -0.09 -2.02 -0.04 0.00 -0.57 0.00 0.00 43.02 40.30 2wsh s PHE 92 CO 0.03 -0.17 -0.00 0.71 -0.10 0.00 0.00 175.22 175.69 2wsh s TYR 93 N 0.71 2.98 -0.03 0.36 2.02 0.09 -0.42 117.35 123.07 2wsh s TYR 93 Ca -0.01 -0.03 0.03 0.00 -0.37 0.00 0.00 57.07 56.68 2wsh s TYR 93 Cb -0.14 -1.53 0.00 0.00 -0.40 0.00 0.00 41.96 39.89 2wsh s TYR 93 CO 0.02 0.48 -0.10 0.00 -1.57 0.00 0.00 175.55 174.38 2wsh s ALA 94 N -1.33 0.92 -0.18 3.71 0.00 0.34 -0.58 121.76 124.65 2wsh s ALA 94 Ca 0.26 -0.38 -0.02 0.00 0.00 0.00 0.00 51.96 51.82 2wsh s ALA 94 Cb -0.12 -0.32 -0.01 0.00 0.00 0.00 0.00 23.12 22.67 2wsh s ALA 94 CO 0.18 0.16 -0.10 0.50 0.00 0.00 0.00 175.76 176.50 2wsh s ARG 95 N 0.12 3.33 -0.04 0.00 3.52 0.64 -1.01 118.95 125.52 2wsh s ARG 95 Ca -0.02 -0.68 -0.30 0.00 -0.13 0.00 0.00 55.73 54.60 2wsh s ARG 95 Cb -0.08 -2.79 -0.04 0.00 -1.56 0.00 0.00 34.95 30.48 2wsh s ARG 95 CO 0.00 -0.02 1.22 -1.14 -0.81 0.00 0.00 175.30 174.55 2wsh s GLN 96 N 0.96 4.36 0.11 5.12 2.00 -1.26 -1.32 119.66 129.63 2wsh s GLN 96 Ca -0.01 1.71 0.00 0.00 -2.00 0.00 0.00 55.36 55.06 2wsh s GLN 96 Cb -0.15 -3.53 0.00 0.00 0.80 0.00 0.00 33.01 30.13 2wsh s GLN 96 CO -0.01 -0.43 0.03 0.00 -0.50 0.00 0.00 175.29 174.38 2wsh s PHE 98 N -1.05 0.65 -0.13 0.00 0.08 -1.26 -4.85 117.98 111.42 2wsh s PHE 98 Ca 0.03 -1.00 -0.02 0.00 0.12 0.00 0.00 56.93 56.05 2wsh s PHE 98 Cb -0.00 -0.26 -0.03 0.00 -0.57 0.00 0.00 43.02 42.16 2wsh s PHE 98 CO 0.02 -0.64 -0.04 -0.80 -0.10 0.00 0.00 175.22 173.65 2wsh s ASN 99 N -3.02 4.77 -0.06 1.36 0.01 -1.26 -1.51 114.94 115.24 2wsh s ASN 99 Ca 0.22 -0.09 0.06 0.00 -0.71 0.00 0.00 52.86 52.34 2wsh s ASN 99 Cb 0.05 -1.62 -0.01 0.00 0.41 0.00 0.00 41.25 40.08 2wsh s ASN 99 CO 0.02 0.23 -0.25 -0.76 -1.51 0.00 0.00 177.10 174.83 2wsh s LEU 100 N -0.00 2.08 0.00 0.60 1.43 -0.24 -4.99 118.68 117.56 2wsh s LEU 100 Ca 0.01 -0.51 0.00 0.00 -1.03 0.00 0.00 54.13 52.59 2wsh s LEU 100 Cb -0.13 -1.38 0.00 0.00 0.03 0.00 0.00 46.19 44.71 2wsh s LEU 100 CO 0.03 0.24 0.00 -1.54 0.23 0.00 0.00 176.35 175.30 2wsh n SER 101 N 3.00 0.45 -3.26 2.29 3.41 -1.26 0.29 113.62 118.53 2wsh n SER 101 Ca -0.18 -0.34 0.03 0.00 -0.26 0.00 0.00 58.87 58.13 2wsh n SER 101 Cb 0.52 0.00 -0.03 0.00 -0.26 0.00 0.00 64.21 64.44 2wsh n SER 101 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 2wsh s THR 103 N -0.97 -0.51 0.00 6.66 2.01 -1.26 -5.01 115.64 116.56 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 5.25 1.67 0.00 3.53 0.23 -0.64 -4.97 115.26 120.33 2wsh n ASN 104 Ca -0.07 0.00 0.05 0.00 -0.53 0.00 0.00 54.58 54.03 2wsh n ASN 104 Cb 0.53 0.00 0.24 0.00 -2.08 0.00 0.00 39.78 38.47 2wsh n ASN 104 CO 0.00 0.00 0.00 -1.84 -0.93 0.00 0.00 177.26 174.49 2wsh n GLU 105 N 0.00 0.01 0.02 -3.83 0.00 -1.26 -1.51 120.64 114.07 2wsh n GLU 105 Ca 0.00 0.30 0.12 0.00 0.00 0.00 0.00 57.16 57.58 2wsh n GLU 105 Cb 0.00 -1.50 0.26 0.00 0.00 0.00 0.00 31.44 30.20 2wsh n GLU 105 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.13 178.41 2wsh n LEU 106 N -1.48 0.51 0.00 -1.84 4.77 -1.26 -5.06 117.00 112.64 2wsh n LEU 106 Ca 0.03 0.11 0.00 0.00 -0.03 0.00 0.00 56.01 56.12 2wsh n LEU 106 Cb 0.13 -0.25 0.00 0.00 -2.33 0.00 0.00 43.42 40.97 2wsh n LEU 106 CO 0.10 0.06 0.00 0.61 -1.33 0.00 0.00 177.39 176.83 2wsh n GLY 107 N 1.45 0.17 0.56 -0.72 0.00 -0.57 -5.19 105.19 100.89 2wsh n GLY 107 Ca 0.05 -2.02 -0.04 0.00 0.00 0.00 0.00 46.02 44.01 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 0.00 0.00 -3.64 2.61 -1.04 -1.26 -1.61 114.28 109.34 2wsh n THR 108 Ca 0.00 -0.32 -0.04 0.00 -2.04 0.00 0.00 64.05 61.65 2wsh n THR 108 Cb 0.00 -0.43 -0.05 0.00 -1.82 0.00 0.00 70.33 68.03 2wsh n THR 108 CO 0.00 0.00 0.00 -0.89 -0.64 0.00 0.00 175.07 173.54 2wsh s THR 110 N -0.40 0.00 -0.10 12.58 2.01 -1.26 -5.00 115.64 123.47 2wsh s THR 110 Ca 0.05 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.05 2wsh s THR 110 Cb -0.00 -1.00 0.02 0.00 0.01 0.00 0.00 72.50 71.53 2wsh s THR 110 CO 0.03 0.00 -0.08 -0.51 -0.69 0.00 0.00 174.62 173.37 2wsh s ILE 111 N -0.66 1.03 -0.28 1.82 2.07 0.14 -4.99 121.20 120.33 2wsh s ILE 111 Ca 0.07 -0.32 -0.22 0.00 -1.41 0.00 0.00 60.65 58.77 2wsh s ILE 111 Cb -0.02 -1.02 -0.01 0.00 0.13 0.00 0.00 42.46 41.54 2wsh s ILE 111 CO -0.09 0.36 0.72 0.00 -1.91 0.00 0.00 174.94 174.02 2wsh s ALA 112 N 1.49 3.58 -0.07 1.50 0.00 -1.26 -1.08 121.76 125.92 2wsh s ALA 112 Ca 0.01 -0.40 0.30 0.00 0.00 0.00 0.00 51.96 51.87 2wsh s ALA 112 Cb -0.13 -3.18 1.34 0.00 0.00 0.00 0.00 23.12 21.15 2wsh s ALA 112 CO -0.06 -1.00 1.90 1.79 0.00 0.00 0.00 175.76 178.40 2wsh h THR 113 N 5.49 0.00 -0.43 0.00 1.35 -1.67 -0.71 112.91 116.94 2wsh h THR 113 Ca -0.25 -0.28 0.04 0.00 -0.55 0.00 0.00 66.41 65.37 2wsh h THR 113 Cb 1.11 1.12 -0.02 0.00 -1.73 0.00 0.00 68.15 68.63 2wsh h THR 113 CO 0.83 0.00 0.29 0.16 -0.25 0.00 0.00 175.52 176.55 2wsh h ILE 114 N 0.00 1.00 -0.01 6.82 3.07 -1.90 -0.90 117.51 125.58 2wsh h ILE 114 Ca 0.00 -0.14 -0.05 0.00 1.55 0.00 0.00 64.86 66.22 2wsh h ILE 114 Cb 0.33 0.55 -0.01 0.00 -0.27 0.00 0.00 36.82 37.43 2wsh h ILE 114 CO 0.00 0.08 -0.22 0.44 -1.05 0.00 0.00 178.15 177.40 2wsh h ASP 115 N 0.41 0.02 0.24 2.16 3.32 -1.53 -1.95 116.42 119.10 2wsh h ASP 115 Ca 0.18 -0.00 -0.34 0.00 0.02 0.00 0.00 57.03 56.88 2wsh h ASP 115 Cb 0.20 -0.01 0.01 0.00 0.22 0.00 0.00 39.33 39.76 2wsh h ASP 115 CO -0.04 0.24 -1.67 -0.07 -1.72 0.00 0.00 179.24 175.98 2wsh h LEU 116 N 0.02 0.65 0.04 1.55 3.38 -1.32 -3.40 115.31 116.23 2wsh h LEU 116 Ca 0.00 -0.89 -0.28 0.00 0.09 0.00 0.00 57.88 56.81 2wsh h LEU 116 Cb 0.40 -0.21 0.02 0.00 0.09 0.00 0.00 40.66 40.96 2wsh h LEU 116 CO 0.03 1.74 -1.15 -0.33 0.09 0.00 0.00 178.44 178.82 2wsh h GLU 117 N 0.11 0.56 -0.47 1.13 5.08 -1.09 -3.33 114.58 116.59 2wsh h GLU 117 Ca -0.31 -0.71 0.09 0.00 -1.00 0.00 0.00 59.36 57.43 2wsh h GLU 117 Cb 2.11 0.22 -0.10 0.00 0.50 0.00 0.00 28.75 31.49 2wsh h GLU 117 CO 0.20 1.30 -0.31 0.00 -1.00 0.00 0.00 179.01 179.20 2wsh h ALA 118 N 0.43 -0.09 -0.56 3.43 0.00 -1.56 0.36 119.26 121.28 2wsh h ALA 118 Ca -0.15 0.13 -0.04 0.00 0.00 0.00 0.00 54.91 54.85 2wsh h ALA 118 Cb 1.81 0.70 -0.03 0.00 0.00 0.00 0.00 17.79 20.28 2wsh h ALA 118 CO 0.21 -0.68 0.18 -1.35 0.00 0.00 0.00 179.25 177.61 2wsh h PRO 119 N -0.20 0.84 -0.40 0.00 0.11 -1.79 -1.01 132.00 129.54 2wsh h PRO 119 Ca 0.20 -0.15 -0.07 0.00 0.11 0.00 0.00 66.00 66.09 2wsh h PRO 119 Cb 0.53 -0.14 -0.01 0.00 0.11 0.00 0.00 31.00 31.49 2wsh h PRO 119 CO -0.58 0.72 -0.03 -0.07 -0.21 0.00 0.00 178.00 177.82 2wsh h LEU 120 N 0.82 0.73 -0.70 2.35 3.38 -1.39 -1.78 115.31 118.72 2wsh h LEU 120 Ca 0.19 -0.33 -0.06 0.00 0.09 0.00 0.00 57.88 57.77 2wsh h LEU 120 Cb 0.23 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 40.75 2wsh h LEU 120 CO -0.01 0.88 0.20 -0.26 0.09 0.00 0.00 178.44 179.34 2wsh h PHE 121 N 0.56 1.15 -0.49 1.13 0.04 -0.67 -0.38 116.94 118.28 2wsh h PHE 121 Ca 0.11 -0.12 -0.09 0.00 2.80 0.00 0.00 57.97 60.67 2wsh h PHE 121 Cb 0.53 -0.33 -0.02 0.00 2.20 0.00 0.00 35.95 38.33 2wsh h PHE 121 CO 0.04 0.92 -0.04 0.82 -0.60 0.00 0.00 178.31 179.46 2wsh h ILE 122 N 1.04 1.27 -0.50 -0.55 2.04 -1.09 -0.06 117.51 119.65 2wsh h ILE 122 Ca 0.22 -1.14 -0.09 0.00 1.00 0.00 0.00 64.86 64.86 2wsh h ILE 122 Cb 0.33 1.01 -0.02 0.00 -0.74 0.00 0.00 36.82 37.40 2wsh h ILE 122 CO -0.00 0.40 -0.04 0.50 0.00 0.00 0.00 178.15 179.00 2wsh h LYS 123 N 0.75 0.88 -0.22 2.37 3.64 -1.22 0.45 116.57 123.23 2wsh h LYS 123 Ca 0.13 -0.27 -0.04 0.00 -1.27 0.00 0.00 60.65 59.20 2wsh h LYS 123 Cb 0.57 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.30 2wsh h LYS 123 CO 0.03 0.90 -0.03 1.25 -2.27 0.00 0.00 179.45 179.34 2wsh h LEU 124 N 0.81 0.40 0.00 5.20 5.85 -0.57 -3.34 115.31 123.66 2wsh h LEU 124 Ca 0.14 -0.34 -0.11 0.00 0.84 0.00 0.00 57.88 58.41 2wsh h LEU 124 Cb 0.54 -0.11 -0.02 0.00 0.37 0.00 0.00 40.66 41.44 2wsh h LEU 124 CO 0.03 0.65 -2.01 0.49 -0.34 0.00 0.00 178.44 177.26 2wsh n PHE 125 N -4.63 0.12 -3.84 1.25 3.72 -0.08 -5.02 117.46 108.98 2wsh n PHE 125 Ca -0.04 0.04 -0.33 0.00 -0.05 0.00 0.00 57.45 57.07 2wsh n PHE 125 Cb 0.26 -0.70 0.02 0.00 -0.94 0.00 0.00 39.48 38.12 2wsh n PHE 125 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 176.76 175.00 2wsh n ASN 126 N -2.45 -3.67 -4.76 4.37 5.15 0.15 -4.90 115.26 109.15 2wsh n ASN 126 Ca -0.12 -1.07 -0.39 0.00 -0.60 0.00 0.00 54.58 52.39 2wsh n ASN 126 Cb 0.74 -2.93 0.02 0.00 -0.53 0.00 0.00 39.78 37.08 2wsh n ASN 126 CO 0.00 0.00 0.00 -2.84 1.40 0.00 0.00 177.26 175.82 2wsh s PRO 127 N -6.43 3.55 0.27 1.20 0.02 -1.26 -4.91 135.00 127.44 2wsh s PRO 127 Ca 0.35 2.31 -0.01 0.00 0.02 0.00 0.00 61.00 63.67 2wsh s PRO 127 Cb -0.14 -2.53 0.49 0.00 0.02 0.00 0.00 34.50 32.33 2wsh s PRO 127 CO 0.89 -0.89 1.85 -1.35 -0.33 0.00 0.00 177.00 177.17 2wsh h PRO 128 N 2.09 1.00 0.00 5.54 0.11 -1.78 -1.79 132.00 137.16 2wsh h PRO 128 Ca -0.51 -0.06 0.00 0.00 0.11 0.00 0.00 66.00 65.54 2wsh h PRO 128 Cb 1.27 -0.23 0.00 0.00 0.11 0.00 0.00 31.00 32.16 2wsh h PRO 128 CO 0.60 0.66 -0.10 0.91 -0.21 0.00 0.00 178.00 179.86 2wsh n TRP 129 N -4.60 0.35 -2.91 0.65 7.02 0.28 -4.67 117.44 113.56 2wsh n TRP 129 Ca 0.17 0.10 -0.43 0.00 -1.02 0.00 0.00 57.50 56.32 2wsh n TRP 129 Cb 0.29 -0.63 -0.05 0.00 -2.42 0.00 0.00 31.31 28.50 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 -3.60 6.33 0.00 -0.99 0.01 -0.68 -5.01 114.94 111.01 2wsh s ASN 130 Ca 0.12 -0.41 0.00 0.00 -0.71 0.00 0.00 52.86 51.86 2wsh s ASN 130 Cb 0.16 -2.40 0.00 0.00 0.41 0.00 0.00 41.25 39.42 2wsh s ASN 130 CO 0.58 -1.12 0.32 -0.38 -1.51 0.00 0.00 177.10 175.00