#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wsh s HIS -2 N 0.00 3.42 0.00 4.41 4.02 -1.26 -4.93 115.29 120.94 2wsh s HIS -2 Ca 0.00 1.44 0.00 0.00 1.02 0.00 0.00 55.06 57.52 2wsh s HIS -2 Cb 0.00 -3.44 0.00 0.00 -1.02 0.00 0.00 32.58 28.12 2wsh s HIS -2 CO 0.00 -1.20 0.00 1.58 1.02 0.00 0.00 174.74 176.14 2wsh n HIS -1 N 2.29 0.00 0.00 1.40 -0.00 -1.26 -1.60 115.22 116.05 2wsh n HIS -1 Ca 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.76 2wsh n HIS -1 Cb 0.44 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.43 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 0.00 0.00 0.23 1.57 4.76 -1.26 -2.86 118.16 120.60 2wsh n LYS 2 Ca 0.00 0.00 -0.14 0.00 -2.87 0.00 0.00 58.31 55.30 2wsh n LYS 2 Cb 0.00 0.00 -0.08 0.00 -1.84 0.00 0.00 35.03 33.11 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 -0.56 -0.66 1.97 4.39 -1.96 -3.01 114.58 114.74 2wsh h GLU 3 Ca 0.00 0.04 0.11 0.00 0.34 0.00 0.00 59.36 59.85 2wsh h GLU 3 Cb 0.00 0.13 -0.08 0.00 -0.10 0.00 0.00 28.75 28.70 2wsh h GLU 3 CO 0.00 -0.27 0.25 0.82 -1.16 0.00 0.00 179.01 178.65 2wsh h ILE 4 N -0.85 0.72 -0.35 3.13 5.03 -1.93 -2.07 117.51 121.19 2wsh h ILE 4 Ca -0.06 -0.14 0.07 0.00 -0.12 0.00 0.00 64.86 64.61 2wsh h ILE 4 Cb 0.56 0.27 -0.07 0.00 -3.03 0.00 0.00 36.82 34.56 2wsh h ILE 4 CO 0.10 0.08 -0.08 0.00 -0.68 0.00 0.00 178.15 177.56 2wsh h ALA 5 N 1.47 0.24 -0.07 1.87 0.00 -1.79 0.06 119.26 121.04 2wsh h ALA 5 Ca 0.35 0.13 -0.10 0.00 0.00 0.00 0.00 54.91 55.29 2wsh h ALA 5 Cb 0.47 0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.52 2wsh h ALA 5 CO -0.35 -0.45 -0.35 1.15 0.00 0.00 0.00 179.25 179.25 2wsh h THR 6 N 0.01 1.42 -0.89 0.00 2.02 -1.37 0.21 112.91 114.30 2wsh h THR 6 Ca 0.17 -1.76 0.01 0.00 0.77 0.00 0.00 66.41 65.60 2wsh h THR 6 Cb 0.26 2.35 -0.05 0.00 -1.74 0.00 0.00 68.15 68.97 2wsh h THR 6 CO -0.36 0.51 0.59 -0.33 0.37 0.00 0.00 175.52 176.30 2wsh h GLU 7 N -0.14 1.16 0.00 6.66 5.08 -1.16 -3.23 114.58 122.95 2wsh h GLU 7 Ca -0.02 -0.07 -0.00 0.00 -1.00 0.00 0.00 59.36 58.26 2wsh h GLU 7 Cb 1.00 -0.26 -0.00 0.00 0.50 0.00 0.00 28.75 29.99 2wsh h GLU 7 CO 0.07 0.77 -0.08 0.66 -1.00 0.00 0.00 179.01 179.43 2wsh n TYR 8 N -4.47 0.00 -3.80 4.33 4.01 -0.01 -5.00 117.16 112.20 2wsh n TYR 8 Ca 0.10 -1.06 -0.23 0.00 -0.16 0.00 0.00 57.90 56.55 2wsh n TYR 8 Cb 0.03 -0.16 0.01 0.00 -0.31 0.00 0.00 39.34 38.91 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 -1.37 -0.95 -4.66 7.72 7.64 -0.07 -4.92 113.62 117.01 2wsh n SER 9 Ca 0.16 -0.89 -0.39 0.00 1.01 0.00 0.00 58.87 58.76 2wsh n SER 9 Cb 0.65 -3.67 -0.07 0.00 -1.01 0.00 0.00 64.21 60.11 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 -3.76 3.36 -0.15 1.43 0.08 -0.42 -4.38 117.98 114.14 2wsh s PHE 10 Ca 0.03 0.69 -0.07 0.00 0.12 0.00 0.00 56.93 57.70 2wsh s PHE 10 Cb -0.01 -2.62 -0.04 0.00 -0.57 0.00 0.00 43.02 39.77 2wsh s PHE 10 CO 0.84 -0.09 0.11 0.42 -0.10 0.00 0.00 175.22 176.41 2wsh s ILE 11 N 1.58 5.28 0.00 0.64 1.09 0.09 -4.58 121.20 125.31 2wsh s ILE 11 Ca 0.22 0.13 -0.34 0.00 -1.10 0.00 0.00 60.65 59.56 2wsh s ILE 11 Cb -0.15 -3.34 -0.12 0.00 -1.06 0.00 0.00 42.46 37.79 2wsh s ILE 11 CO 0.09 0.55 1.78 1.17 -0.10 0.00 0.00 174.94 178.43 2wsh n LYS 12 N 2.62 2.19 -0.12 2.79 4.81 -1.26 -0.85 118.16 128.34 2wsh n LYS 12 Ca -0.18 0.80 -0.24 0.00 -0.87 0.00 0.00 58.31 57.82 2wsh n LYS 12 Cb 0.54 -2.62 -0.09 0.00 0.02 0.00 0.00 35.03 32.88 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 5.56 0.22 -3.47 5.64 9.36 0.93 -4.89 117.16 130.52 2wsh n TYR 13 Ca 0.21 0.10 -0.12 0.00 3.32 0.00 0.00 57.90 61.40 2wsh n TYR 13 Cb 0.30 -0.92 -0.03 0.00 -0.63 0.00 0.00 39.34 38.06 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 -2.54 0.00 -0.18 2.97 -1.32 -1.07 -5.01 115.64 108.48 2wsh s THR 14 Ca -0.34 0.00 -0.02 0.00 -1.21 0.00 0.00 61.69 60.12 2wsh s THR 14 Cb 0.11 -1.00 -0.00 0.00 -1.51 0.00 0.00 72.50 70.10 2wsh s THR 14 CO 0.48 0.00 -0.11 -0.70 -2.21 0.00 0.00 174.62 172.09 2wsh s GLU 15 N -2.89 3.28 0.45 7.08 2.12 -1.26 -1.03 118.70 126.45 2wsh s GLU 15 Ca -0.01 -0.69 -0.23 0.00 0.36 0.00 0.00 54.97 54.40 2wsh s GLU 15 Cb -0.01 -2.79 -0.08 0.00 0.26 0.00 0.00 34.13 31.52 2wsh s GLU 15 CO -0.06 -0.08 1.16 -0.51 -0.54 0.00 0.00 175.26 175.22 2wsh s LEU 16 N 1.11 4.03 0.04 2.70 1.43 -0.55 -5.01 118.68 122.42 2wsh s LEU 16 Ca 0.01 2.29 0.02 0.00 -1.03 0.00 0.00 54.13 55.41 2wsh s LEU 16 Cb -0.14 -4.23 -0.02 0.00 0.03 0.00 0.00 46.19 41.82 2wsh s LEU 16 CO -0.03 -0.88 -0.07 -1.61 0.23 0.00 0.00 176.35 173.99 2wsh s GLU 17 N -2.67 0.51 -0.02 1.70 2.02 -1.26 -4.66 118.70 114.32 2wsh s GLU 17 Ca 0.63 -0.71 -0.16 0.00 0.02 0.00 0.00 54.97 54.75 2wsh s GLU 17 Cb -0.28 -0.28 -0.05 0.00 0.10 0.00 0.00 34.13 33.62 2wsh s GLU 17 CO 0.34 0.05 0.42 -0.51 0.02 0.00 0.00 175.26 175.59 2wsh s LEU 18 N -1.48 4.44 0.83 1.80 1.43 -1.26 -0.28 118.68 124.16 2wsh s LEU 18 Ca -0.10 0.94 -0.10 0.00 -1.03 0.00 0.00 54.13 53.85 2wsh s LEU 18 Cb -0.10 -2.62 0.13 0.00 0.03 0.00 0.00 46.19 43.64 2wsh s LEU 18 CO 0.00 0.26 1.16 1.51 0.23 0.00 0.00 176.35 179.51 2wsh s ASP 19 N -0.75 3.99 0.48 2.29 1.47 0.11 -4.83 116.67 119.42 2wsh s ASP 19 Ca 0.24 0.25 0.33 0.00 1.18 0.00 0.00 52.55 54.54 2wsh s ASP 19 Cb -0.16 -0.57 1.55 0.00 -0.34 0.00 0.00 42.92 43.40 2wsh s ASP 19 CO 0.13 -2.15 1.98 0.44 0.68 0.00 0.00 175.17 176.24 2wsh h ASP 20 N -1.07 0.00 -0.38 2.11 3.32 -1.99 0.82 116.42 119.23 2wsh h ASP 20 Ca -0.43 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.62 2wsh h ASP 20 Cb 1.27 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.82 2wsh h ASP 20 CO 0.48 0.00 0.00 -3.20 -1.72 0.00 0.00 179.24 174.80 2wsh n ASN 21 N -2.75 2.04 -0.74 6.45 2.85 -1.26 -4.90 115.26 116.95 2wsh n ASN 21 Ca -0.00 -2.01 -0.09 0.00 -0.11 0.00 0.00 54.58 52.37 2wsh n ASN 21 Cb 0.17 -0.26 -0.03 0.00 1.24 0.00 0.00 39.78 40.90 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 1.09 0.90 3.73 8.20 0.00 0.28 -5.02 105.19 114.36 2wsh n GLY 22 Ca 0.13 -0.61 -0.31 0.00 0.00 0.00 0.00 46.02 45.22 2wsh n GLY 22 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2wsh s SER 23 N -2.86 5.31 -0.12 1.61 0.15 -1.25 -4.85 113.70 111.69 2wsh s SER 23 Ca 0.00 -0.02 -0.29 0.00 0.70 0.00 0.00 55.95 56.33 2wsh s SER 23 Cb 0.00 -1.40 -0.03 0.00 -1.71 0.00 0.00 66.02 62.88 2wsh s SER 23 CO 0.00 0.22 1.42 -0.63 1.20 0.00 0.00 173.24 175.45 2wsh s ILE 24 N -1.25 4.00 0.77 6.45 1.01 -1.26 0.09 121.20 131.00 2wsh s ILE 24 Ca 0.24 1.20 -0.15 0.00 0.00 0.00 0.00 60.65 61.94 2wsh s ILE 24 Cb -0.12 -3.78 -0.02 0.00 0.01 0.00 0.00 42.46 38.55 2wsh s ILE 24 CO 0.16 -0.11 0.57 0.29 0.00 0.00 0.00 174.94 175.85 2wsh n LYS 25 N 6.84 0.21 -2.08 2.79 5.02 0.62 -4.89 118.16 126.67 2wsh n LYS 25 Ca 0.15 0.12 -0.33 0.00 -2.02 0.00 0.00 58.31 56.23 2wsh n LYS 25 Cb 0.44 -1.89 0.01 0.00 -0.02 0.00 0.00 35.03 33.57 2wsh n LYS 25 CO 0.00 0.00 0.00 -0.65 -0.52 0.00 0.00 177.40 176.23 2wsh s GLN 26 N -3.01 3.31 0.38 1.97 -0.21 -1.26 -4.80 119.66 116.03 2wsh s GLN 26 Ca 0.65 1.28 -0.25 0.00 0.02 0.00 0.00 55.36 57.06 2wsh s GLN 26 Cb -0.32 -2.03 -0.09 0.00 1.00 0.00 0.00 33.01 31.57 2wsh s GLN 26 CO 0.59 -0.83 1.12 -0.51 -2.12 0.00 0.00 175.29 173.54 2wsh s LEU 27 N -4.37 4.22 0.00 2.90 1.02 -1.26 -4.96 118.68 116.23 2wsh s LEU 27 Ca 0.65 2.23 0.00 0.00 0.02 0.00 0.00 54.13 57.03 2wsh s LEU 27 Cb -0.17 -4.02 0.00 0.00 0.02 0.00 0.00 46.19 42.01 2wsh s LEU 27 CO 0.35 -0.54 0.15 -1.54 0.02 0.00 0.00 176.35 174.79 2wsh n SER 28 N 0.18 0.31 -4.92 2.29 3.41 -1.26 -5.07 113.62 108.54 2wsh n SER 28 Ca 0.04 -0.63 -0.27 0.00 -0.26 0.00 0.00 58.87 57.75 2wsh n SER 28 Cb 0.47 0.39 -0.02 0.00 -0.26 0.00 0.00 64.21 64.79 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 -0.39 5.08 0.50 -1.33 -5.25 -1.26 -5.06 121.20 113.49 2wsh s ILE 29 Ca 0.00 -0.18 -0.23 0.00 -0.99 0.00 0.00 60.65 59.25 2wsh s ILE 29 Cb 0.00 -3.78 -0.07 0.00 2.95 0.00 0.00 42.46 41.56 2wsh s ILE 29 CO 0.00 -0.40 1.28 -2.65 -1.79 0.00 0.00 174.94 171.38 2wsh n PRO 30 N -1.24 1.71 -1.44 0.37 -0.02 -1.26 -4.98 135.00 128.14 2wsh n PRO 30 Ca -0.03 0.62 -0.30 0.00 -2.02 0.00 0.00 63.50 61.77 2wsh n PRO 30 Cb 0.55 -2.46 0.09 0.00 -0.02 0.00 0.00 33.50 31.66 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 -0.79 4.57 0.05 2.55 3.84 -1.26 -5.01 114.94 118.89 2wsh s ASN 31 Ca 0.68 1.52 0.03 0.00 0.21 0.00 0.00 52.86 55.30 2wsh s ASN 31 Cb -0.45 -2.28 -0.03 0.00 -0.55 0.00 0.00 41.25 37.94 2wsh s ASN 31 CO 0.53 -1.95 -0.10 -0.54 -2.79 0.00 0.00 177.10 172.24 2wsh s LYS 32 N -5.04 0.65 0.06 0.43 1.02 -1.26 -5.04 119.74 110.55 2wsh s LYS 32 Ca 0.60 -0.82 0.07 0.00 0.02 0.00 0.00 55.97 55.84 2wsh s LYS 32 Cb -0.15 -0.51 -0.03 0.00 -0.52 0.00 0.00 37.83 36.62 2wsh s LYS 32 CO 0.55 0.11 -0.19 0.71 -0.92 0.00 0.00 175.35 175.61 2wsh s TYR 33 N -1.30 1.62 -0.93 3.18 2.02 -1.26 -1.30 117.35 119.38 2wsh s TYR 33 Ca -0.06 -0.39 -0.05 0.00 -0.37 0.00 0.00 57.07 56.20 2wsh s TYR 33 Cb -0.10 -0.94 -0.05 0.00 -0.40 0.00 0.00 41.96 40.47 2wsh s TYR 33 CO 0.01 0.11 0.83 0.09 -1.57 0.00 0.00 175.55 175.02 2wsh n ASN 34 N 1.57 -6.52 -4.34 2.29 3.02 -0.88 -4.68 115.26 105.73 2wsh n ASN 34 Ca -0.18 -0.57 -0.21 0.00 -0.03 0.00 0.00 54.58 53.59 2wsh n ASN 34 Cb 0.54 -4.92 -0.11 0.00 -0.61 0.00 0.00 39.78 34.68 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 1.80 -0.15 2.41 -7.23 -0.43 -1.27 120.40 112.21 2wsh s VAL 35 Ca 0.36 -2.03 -0.17 0.00 -1.81 0.00 0.00 61.98 58.33 2wsh s VAL 35 Cb -0.05 -1.91 -0.04 0.00 0.56 0.00 0.00 36.38 34.94 2wsh s VAL 35 CO 0.69 -0.42 0.44 -0.63 -0.31 0.00 0.00 175.10 174.87 2wsh s ILE 36 N -2.38 5.20 0.12 -0.62 -1.09 -0.60 -1.72 121.20 120.11 2wsh s ILE 36 Ca 0.18 0.84 0.07 0.00 -2.23 0.00 0.00 60.65 59.50 2wsh s ILE 36 Cb -0.04 -3.77 -0.04 0.00 -1.58 0.00 0.00 42.46 37.03 2wsh s ILE 36 CO 0.07 0.30 -0.05 -0.72 -1.23 0.00 0.00 174.94 173.31 2wsh s TYR 37 N 0.90 2.83 -0.06 3.97 -0.85 -0.08 -0.30 117.35 123.75 2wsh s TYR 37 Ca 0.23 -0.12 0.05 0.00 -0.52 0.00 0.00 57.07 56.71 2wsh s TYR 37 Cb -0.15 -1.44 -0.01 0.00 0.38 0.00 0.00 41.96 40.75 2wsh s TYR 37 CO 0.09 0.47 -0.23 0.00 -1.52 0.00 0.00 175.55 174.36 2wsh s ALA 38 N -1.41 1.99 -0.23 9.51 0.00 0.32 -1.39 121.76 130.56 2wsh s ALA 38 Ca 0.24 -0.94 -0.11 0.00 0.00 0.00 0.00 51.96 51.16 2wsh s ALA 38 Cb -0.11 -0.65 -0.05 0.00 0.00 0.00 0.00 23.12 22.31 2wsh s ALA 38 CO 0.16 0.36 0.20 0.42 0.00 0.00 0.00 175.76 176.90 2wsh s ILE 39 N -0.01 5.34 -0.08 0.00 1.01 -0.35 -0.82 121.20 126.28 2wsh s ILE 39 Ca -0.06 0.28 0.04 0.00 0.00 0.00 0.00 60.65 60.90 2wsh s ILE 39 Cb -0.14 -3.54 -0.01 0.00 0.01 0.00 0.00 42.46 38.78 2wsh s ILE 39 CO 0.04 0.34 -0.20 0.00 0.00 0.00 0.00 174.94 175.12 2wsh s ALA 40 N 1.03 2.39 -0.20 9.38 0.00 -0.12 -0.82 121.76 133.42 2wsh s ALA 40 Ca 0.10 -0.99 0.01 0.00 0.00 0.00 0.00 51.96 51.08 2wsh s ALA 40 Cb -0.13 -0.88 0.04 0.00 0.00 0.00 0.00 23.12 22.14 2wsh s ALA 40 CO 0.05 0.39 -0.14 0.42 0.00 0.00 0.00 175.76 176.47 2wsh s ILE 41 N -0.12 1.91 -1.43 0.00 1.01 -0.15 -0.86 121.20 121.57 2wsh s ILE 41 Ca -0.03 -1.08 -0.06 0.00 0.00 0.00 0.00 60.65 59.47 2wsh s ILE 41 Cb -0.14 -1.87 0.04 0.00 0.01 0.00 0.00 42.46 40.50 2wsh s ILE 41 CO 0.04 0.30 0.78 0.59 0.00 0.00 0.00 174.94 176.64 2wsh n ASN 42 N 4.61 -2.54 -0.01 3.58 3.02 0.24 -1.79 115.26 122.37 2wsh n ASN 42 Ca -0.17 -0.84 -0.00 0.00 -0.03 0.00 0.00 54.58 53.54 2wsh n ASN 42 Cb 0.47 -3.80 -0.00 0.00 -0.61 0.00 0.00 39.78 35.84 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 -2.94 -4.39 -4.55 6.41 8.00 -1.26 -4.99 116.55 112.83 2wsh n ASP 43 Ca -0.15 0.00 -0.35 0.00 0.71 0.00 0.00 54.79 55.00 2wsh n ASP 43 Cb 0.61 -1.90 -0.11 0.00 -0.02 0.00 0.00 41.12 39.70 2wsh n ASP 43 CO 0.00 0.00 0.00 -0.70 -0.39 0.00 0.00 177.20 176.11 2wsh s GLU 44 N -0.96 3.80 0.00 -1.24 2.12 -0.74 -4.46 118.70 117.22 2wsh s GLU 44 Ca 0.00 -0.43 -0.30 0.00 0.36 0.00 0.00 54.97 54.60 2wsh s GLU 44 Cb 0.00 -3.13 -0.07 0.00 0.26 0.00 0.00 34.13 31.19 2wsh s GLU 44 CO 0.00 0.17 1.73 -1.17 -0.54 0.00 0.00 175.26 175.45 2wsh s LEU 45 N 0.63 4.36 -0.01 2.70 2.96 -0.63 -0.98 118.68 127.71 2wsh s LEU 45 Ca 0.01 2.42 0.06 0.00 -0.22 0.00 0.00 54.13 56.40 2wsh s LEU 45 Cb -0.14 -3.54 -0.09 0.00 0.50 0.00 0.00 46.19 42.93 2wsh s LEU 45 CO 0.02 -0.95 0.12 1.33 -1.32 0.00 0.00 176.35 175.55 2wsh n VAL 46 N 5.29 0.04 -3.69 1.68 0.24 0.00 -4.61 118.33 117.28 2wsh n VAL 46 Ca 0.18 -0.14 -0.13 0.00 -2.04 0.00 0.00 64.34 62.20 2wsh n VAL 46 Cb 0.42 0.24 -0.09 0.00 -1.47 0.00 0.00 33.84 32.94 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 -2.38 -0.60 -0.14 6.34 5.04 -1.19 -0.57 117.35 123.85 2wsh s TYR 47 Ca -0.02 1.47 0.02 0.00 -2.44 0.00 0.00 57.07 56.10 2wsh s TYR 47 Cb 0.03 0.21 0.01 0.00 0.35 0.00 0.00 41.96 42.56 2wsh s TYR 47 CO 0.24 -0.29 -0.21 0.42 -1.34 0.00 0.00 175.55 174.37 2wsh s ILE 48 N 0.30 2.19 0.36 3.14 -1.09 -1.26 -1.21 121.20 123.63 2wsh s ILE 48 Ca -0.00 -0.94 0.05 0.00 -2.23 0.00 0.00 60.65 57.53 2wsh s ILE 48 Cb -0.04 -1.89 -0.03 0.00 -1.58 0.00 0.00 42.46 38.93 2wsh s ILE 48 CO 0.01 0.54 0.20 -0.83 -1.23 0.00 0.00 174.94 173.63 2wsh s GLY 49 N 0.81 2.40 0.04 6.18 0.00 -0.49 -4.95 107.32 111.32 2wsh s GLY 49 Ca -0.07 -1.66 0.02 0.00 0.00 0.00 0.00 44.72 43.01 2wsh s GLY 49 CO -0.01 -1.64 -0.08 -1.59 0.00 0.00 0.00 173.10 169.78 2wsh s LYS 50 N -3.62 0.55 -0.09 2.90 -2.85 -1.26 -0.90 119.74 114.47 2wsh s LYS 50 Ca 0.33 -0.76 -0.30 0.00 -1.00 0.00 0.00 55.97 54.23 2wsh s LYS 50 Cb 0.03 -0.34 0.08 0.00 -2.06 0.00 0.00 37.83 35.53 2wsh s LYS 50 CO 0.20 0.06 0.72 -0.08 0.10 0.00 0.00 175.35 176.36 2wsh s THR 51 N -1.35 0.00 -0.49 3.79 -1.32 -0.70 -4.95 115.64 110.63 2wsh s THR 51 Ca -0.09 0.00 0.24 0.00 -1.21 0.00 0.00 61.69 60.63 2wsh s THR 51 Cb -0.10 -1.00 0.19 0.00 -1.51 0.00 0.00 72.50 70.08 2wsh s THR 51 CO 0.01 0.00 1.45 0.11 -2.21 0.00 0.00 174.62 173.98 2wsh h LYS 52 N 3.15 0.00 -2.30 7.08 1.57 -1.93 -1.11 116.57 123.02 2wsh h LYS 52 Ca -0.26 0.00 -0.33 0.00 -1.87 0.00 0.00 60.65 58.19 2wsh h LYS 52 Cb 1.14 0.00 -0.34 0.00 0.08 0.00 0.00 32.23 33.11 2wsh h LYS 52 CO 0.35 0.00 -0.63 1.21 -0.57 0.00 0.00 179.45 179.81 2wsh s ASN 53 N -5.30 1.60 0.04 0.86 3.84 -1.26 -2.08 114.94 112.63 2wsh s ASN 53 Ca 0.06 -0.54 -0.21 0.00 0.21 0.00 0.00 52.86 52.38 2wsh s ASN 53 Cb 0.09 0.45 -0.14 0.00 -0.55 0.00 0.00 41.25 41.10 2wsh s ASN 53 CO 0.69 -0.36 1.38 0.25 -2.79 0.00 0.00 177.10 176.27 2wsh h LEU 54 N 8.28 0.32 -1.30 3.21 5.85 -1.48 -2.25 115.31 127.93 2wsh h LEU 54 Ca -0.15 -0.43 0.04 0.00 0.84 0.00 0.00 57.88 58.18 2wsh h LEU 54 Cb 1.10 -0.09 -0.04 0.00 0.37 0.00 0.00 40.66 42.00 2wsh h LEU 54 CO 0.32 0.68 0.50 0.03 -0.34 0.00 0.00 178.44 179.63 2wsh h ARG 55 N -0.04 0.86 -0.07 1.25 3.08 -1.95 0.02 114.38 117.53 2wsh h ARG 55 Ca 0.03 -0.05 -0.00 0.00 0.07 0.00 0.00 59.98 60.02 2wsh h ARG 55 Cb 0.57 -0.19 -0.00 0.00 0.08 0.00 0.00 29.97 30.42 2wsh h ARG 55 CO 0.02 0.57 0.03 -0.22 -1.07 0.00 0.00 179.97 179.31 2wsh h LYS 56 N 0.89 0.10 -0.08 0.04 3.64 -1.89 0.12 116.57 119.38 2wsh h LYS 56 Ca 0.31 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.67 2wsh h LYS 56 Cb 0.11 -0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 31.91 2wsh h LYS 56 CO -0.09 0.20 0.06 -0.09 -2.27 0.00 0.00 179.45 177.25 2wsh h ARG 57 N -0.02 0.11 -0.69 1.90 9.65 -0.93 -0.31 114.38 124.08 2wsh h ARG 57 Ca 0.02 -0.01 -0.03 0.00 -1.10 0.00 0.00 59.98 58.87 2wsh h ARG 57 Cb 0.13 -0.02 -0.03 0.00 -1.39 0.00 0.00 29.97 28.66 2wsh h ARG 57 CO -0.00 0.07 0.32 0.82 2.80 0.00 0.00 179.97 183.98 2wsh h ILE 58 N 0.11 1.23 -0.73 1.20 2.04 -0.94 -1.51 117.51 118.91 2wsh h ILE 58 Ca 0.03 -0.65 -0.03 0.00 1.00 0.00 0.00 64.86 65.22 2wsh h ILE 58 Cb -0.01 0.35 -0.03 0.00 -0.74 0.00 0.00 36.82 36.39 2wsh h ILE 58 CO -0.01 0.27 0.35 0.78 0.00 0.00 0.00 178.15 179.54 2wsh h ASN 59 N 0.98 0.94 -0.32 1.72 2.35 -0.37 -0.93 115.58 119.95 2wsh h ASN 59 Ca 0.24 -0.10 0.03 0.00 -0.55 0.00 0.00 56.30 55.92 2wsh h ASN 59 Cb 0.12 -0.24 -0.03 0.00 0.05 0.00 0.00 38.32 38.22 2wsh h ASN 59 CO -0.03 0.79 0.12 0.22 -1.65 0.00 0.00 177.43 176.89 2wsh h TYR 60 N 1.03 0.22 -0.10 1.19 3.20 -0.08 -2.03 116.97 120.40 2wsh h TYR 60 Ca 0.25 0.02 -0.04 0.00 3.14 0.00 0.00 58.73 62.10 2wsh h TYR 60 Cb 0.10 -0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.31 2wsh h TYR 60 CO 0.01 0.10 -0.10 1.88 -1.64 0.00 0.00 178.16 178.41 2wsh h TYR 61 N 0.27 0.15 0.00 -3.82 0.05 -0.78 0.20 116.97 113.03 2wsh h TYR 61 Ca 0.14 -0.01 -0.07 0.00 0.05 0.00 0.00 58.73 58.84 2wsh h TYR 61 Cb 0.10 -0.04 -0.01 0.00 1.01 0.00 0.00 36.73 37.79 2wsh h TYR 61 CO -0.13 0.26 -0.32 0.00 -1.05 0.00 0.00 178.16 176.92 2wsh h ARG 62 N 0.14 0.00 0.00 4.88 3.08 -0.51 -3.35 114.38 118.62 2wsh h ARG 62 Ca 0.03 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.08 2wsh h ARG 62 Cb 0.28 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.33 2wsh h ARG 62 CO 0.02 0.32 -0.07 0.25 -1.07 0.00 0.00 179.97 179.42 2wsh n THR 63 N -3.53 0.00 -0.12 2.04 -2.24 -0.84 -4.80 114.28 104.80 2wsh n THR 63 Ca -0.00 -0.40 -0.05 0.00 -2.27 0.00 0.00 64.05 61.33 2wsh n THR 63 Cb 0.47 0.96 0.03 0.00 -2.10 0.00 0.00 70.33 69.69 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 0.41 0.00 6.98 0.00 -0.76 -1.35 119.26 124.54 2wsh h ALA 64 Ca 0.00 0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.00 2wsh h ALA 64 Cb 0.00 0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.93 2wsh h ALA 64 CO 0.00 -0.35 0.00 -0.84 0.00 0.00 0.00 179.25 178.06 2wsh h ILE 65 N 0.17 0.00 0.00 0.00 -0.00 -1.84 -2.52 117.51 113.31 2wsh h ILE 65 Ca 0.20 -0.26 0.00 0.00 -0.00 0.00 0.00 64.86 64.80 2wsh h ILE 65 Cb 0.25 1.17 0.00 0.00 -0.00 0.00 0.00 36.82 38.24 2wsh h ILE 65 CO -0.28 0.00 -0.04 0.59 -0.00 0.00 0.00 178.15 178.41 2wsh n ASN 66 N -2.88 0.22 0.00 2.16 3.02 -0.51 -5.11 115.26 112.16 2wsh n ASN 66 Ca -0.01 0.47 0.00 0.00 -0.03 0.00 0.00 54.58 55.01 2wsh n ASN 66 Cb 0.19 -0.51 0.00 0.00 -0.61 0.00 0.00 39.78 38.85 2wsh n ASN 66 CO 0.00 0.00 0.00 -2.11 -2.62 0.00 0.00 177.26 172.53 2wsh n ARG 67 N -1.68 0.00 -1.57 3.52 1.85 -0.95 -5.17 116.66 112.66 2wsh n ARG 67 Ca 0.07 0.00 -0.51 0.00 -1.00 0.00 0.00 57.85 56.40 2wsh n ARG 67 Cb 0.36 -0.07 -0.06 0.00 -1.05 0.00 0.00 32.46 31.63 2wsh n ARG 67 CO 0.00 0.00 0.00 -3.47 -0.01 0.00 0.00 177.63 174.15 2wsh n ASP 73 N -1.60 2.56 -1.79 2.89 2.03 -1.26 -5.10 116.55 114.28 2wsh n ASP 73 Ca 0.00 0.67 -0.12 0.00 0.52 0.00 0.00 54.79 55.86 2wsh n ASP 73 Cb 0.00 -1.28 0.07 0.00 -0.72 0.00 0.00 41.12 39.19 2wsh n ASP 73 CO 0.00 0.00 0.00 -1.54 -1.92 0.00 0.00 177.20 173.74 2wsh n SER 74 N 8.25 3.48 0.15 1.67 3.41 -1.26 -4.87 113.62 124.45 2wsh n SER 74 Ca 0.33 -3.43 -0.14 0.00 -0.26 0.00 0.00 58.87 55.38 2wsh n SER 74 Cb 0.23 -0.40 -0.08 0.00 -0.26 0.00 0.00 64.21 63.71 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 2.71 0.78 -0.95 6.66 2.02 -1.99 -1.68 112.91 120.45 2wsh h THR 75 Ca 0.18 -0.09 0.01 0.00 0.77 0.00 0.00 66.41 67.28 2wsh h THR 75 Cb 1.40 0.83 -0.05 0.00 -1.74 0.00 0.00 68.15 68.59 2wsh h THR 75 CO 0.47 0.02 0.62 0.11 0.37 0.00 0.00 175.52 177.11 2wsh h LYS 76 N -0.37 1.26 -0.31 6.66 1.57 -1.99 0.55 116.57 123.95 2wsh h LYS 76 Ca -0.03 -0.08 0.03 0.00 -1.87 0.00 0.00 60.65 58.69 2wsh h LYS 76 Cb 0.28 -0.28 -0.03 0.00 0.08 0.00 0.00 32.23 32.28 2wsh h LYS 76 CO 0.05 0.84 0.14 1.03 -0.57 0.00 0.00 179.45 180.94 2wsh h SER 77 N 1.30 0.19 -0.69 0.86 0.87 -1.79 -0.18 113.55 114.10 2wsh h SER 77 Ca 0.35 0.02 -0.01 0.00 -1.23 0.00 0.00 61.79 60.91 2wsh h SER 77 Cb -0.14 -0.01 -0.03 0.00 -0.44 0.00 0.00 62.40 61.78 2wsh h SER 77 CO -0.07 0.15 0.38 0.00 -0.53 0.00 0.00 176.83 176.75 2wsh h ALA 78 N 1.17 0.88 -0.42 6.23 0.00 -0.63 -1.62 119.26 124.87 2wsh h ALA 78 Ca 0.13 -0.11 -0.03 0.00 0.00 0.00 0.00 54.91 54.90 2wsh h ALA 78 Cb 0.07 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.56 2wsh h ALA 78 CO -0.11 0.40 0.13 -0.07 0.00 0.00 0.00 179.25 179.60 2wsh h LEU 79 N 0.95 0.57 -0.32 0.00 3.38 -0.47 -1.61 115.31 117.80 2wsh h LEU 79 Ca 0.24 -0.08 -0.13 0.00 0.09 0.00 0.00 57.88 58.00 2wsh h LEU 79 Cb 0.04 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.64 2wsh h LEU 79 CO -0.04 0.55 -0.32 0.40 0.09 0.00 0.00 178.44 179.12 2wsh h ILE 80 N 0.61 1.29 -0.35 1.22 2.04 -0.50 -2.27 117.51 119.56 2wsh h ILE 80 Ca 0.14 -1.49 -0.02 0.00 1.00 0.00 0.00 64.86 64.50 2wsh h ILE 80 Cb 0.20 1.51 -0.02 0.00 -0.74 0.00 0.00 36.82 37.77 2wsh h ILE 80 CO -0.01 0.49 0.16 0.45 0.00 0.00 0.00 178.15 179.24 2wsh h HIS 81 N 0.56 0.51 -0.51 1.37 3.86 -0.98 -1.87 115.15 118.09 2wsh h HIS 81 Ca 0.05 -0.03 -0.08 0.00 -1.16 0.00 0.00 60.37 59.16 2wsh h HIS 81 Cb 0.90 -0.16 -0.02 0.00 1.06 0.00 0.00 27.41 29.19 2wsh h HIS 81 CO 0.07 0.45 0.02 0.66 0.86 0.00 0.00 177.93 179.99 2wsh h SER 82 N 0.42 0.82 -0.48 2.45 4.64 -1.30 -1.12 113.55 118.98 2wsh h SER 82 Ca 0.12 -0.20 -0.02 0.00 -0.47 0.00 0.00 61.79 61.21 2wsh h SER 82 Cb 0.14 -0.22 -0.02 0.00 -0.31 0.00 0.00 62.40 61.99 2wsh h SER 82 CO -0.01 0.88 0.20 0.00 -0.87 0.00 0.00 176.83 177.02 2wsh h ALA 83 N 1.22 0.62 -0.74 5.18 0.00 -1.28 -0.48 119.26 123.77 2wsh h ALA 83 Ca 0.16 -0.14 -0.06 0.00 0.00 0.00 0.00 54.91 54.86 2wsh h ALA 83 Cb 0.46 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.03 2wsh h ALA 83 CO 0.02 0.21 0.21 -0.07 0.00 0.00 0.00 179.25 179.63 2wsh h LEU 84 N 0.63 1.09 -1.32 0.00 3.38 -1.03 -0.99 115.31 117.08 2wsh h LEU 84 Ca 0.16 -0.22 -0.05 0.00 0.09 0.00 0.00 57.88 57.86 2wsh h LEU 84 Cb 0.17 -0.29 -0.01 0.00 0.09 0.00 0.00 40.66 40.63 2wsh h LEU 84 CO -0.01 1.02 -0.25 0.11 0.09 0.00 0.00 178.44 179.40 2wsh h LYS 85 N 1.11 0.00 0.00 1.13 1.57 -0.96 -1.88 116.57 117.54 2wsh h LYS 85 Ca 0.24 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.02 2wsh h LYS 85 Cb 0.33 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.64 2wsh h LYS 85 CO -0.00 0.25 0.00 0.39 -0.57 0.00 0.00 179.45 179.51 2wsh n GLU 86 N -3.56 0.55 -0.76 3.15 1.02 -0.21 -4.88 120.64 115.95 2wsh n GLU 86 Ca -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.13 2wsh n GLU 86 Cb 0.39 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 30.31 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 1.20 0.56 3.84 0.62 0.00 -0.71 -5.05 105.19 105.65 2wsh n GLY 87 Ca 0.16 -0.56 -0.33 0.00 0.00 0.00 0.00 46.02 45.30 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 -2.51 6.83 -0.03 1.61 0.01 -0.43 -5.02 113.70 114.16 2wsh s SER 88 Ca 0.00 1.47 -0.30 0.00 1.31 0.00 0.00 55.95 58.43 2wsh s SER 88 Cb 0.00 -2.45 -0.03 0.00 0.21 0.00 0.00 66.02 63.75 2wsh s SER 88 CO 0.00 -0.29 1.08 -0.75 0.41 0.00 0.00 173.24 173.68 2wsh s LYS 89 N -3.14 4.45 -0.18 12.44 2.20 -1.26 -4.42 119.74 129.84 2wsh s LYS 89 Ca 0.58 1.54 0.01 0.00 -0.36 0.00 0.00 55.97 57.73 2wsh s LYS 89 Cb -0.10 -3.48 0.03 0.00 -1.51 0.00 0.00 37.83 32.77 2wsh s LYS 89 CO 0.16 -0.25 -0.14 0.08 -0.36 0.00 0.00 175.35 174.84 2wsh s VAL 90 N 1.56 1.76 0.14 4.02 1.01 -1.26 -0.59 120.40 127.03 2wsh s VAL 90 Ca 0.53 -0.88 0.08 0.00 0.00 0.00 0.00 61.98 61.71 2wsh s VAL 90 Cb -0.23 -1.70 -0.04 0.00 0.00 0.00 0.00 36.38 34.42 2wsh s VAL 90 CO 0.24 0.37 -0.19 -1.61 0.00 0.00 0.00 175.10 173.91 2wsh s GLU 91 N 1.39 1.21 -0.11 2.72 2.02 -0.04 -1.48 118.70 124.41 2wsh s GLU 91 Ca 0.02 -1.31 -0.00 0.00 0.02 0.00 0.00 54.97 53.70 2wsh s GLU 91 Cb -0.14 -1.34 -0.02 0.00 0.10 0.00 0.00 34.13 32.72 2wsh s GLU 91 CO -0.10 0.29 -0.10 -0.06 0.02 0.00 0.00 175.26 175.30 2wsh s PHE 92 N -1.73 2.86 0.15 1.61 0.08 -0.20 -0.95 117.98 119.80 2wsh s PHE 92 Ca 0.12 -0.39 0.08 0.00 0.12 0.00 0.00 56.93 56.86 2wsh s PHE 92 Cb -0.07 -1.82 -0.04 0.00 -0.57 0.00 0.00 43.02 40.52 2wsh s PHE 92 CO 0.06 -0.03 -0.08 0.71 -0.10 0.00 0.00 175.22 175.77 2wsh s TYR 93 N 0.01 2.71 -0.02 0.36 2.02 -0.00 -0.05 117.35 122.38 2wsh s TYR 93 Ca -0.03 -0.18 0.01 0.00 -0.37 0.00 0.00 57.07 56.51 2wsh s TYR 93 Cb -0.14 -1.36 0.01 0.00 -0.40 0.00 0.00 41.96 40.07 2wsh s TYR 93 CO 0.04 0.48 -0.05 0.00 -1.57 0.00 0.00 175.55 174.44 2wsh s ALA 94 N -1.50 0.53 -0.22 3.71 0.00 -0.03 -0.52 121.76 123.73 2wsh s ALA 94 Ca 0.24 -0.14 -0.07 0.00 0.00 0.00 0.00 51.96 51.99 2wsh s ALA 94 Cb -0.10 -0.24 -0.04 0.00 0.00 0.00 0.00 23.12 22.75 2wsh s ALA 94 CO 0.15 0.06 0.07 0.50 0.00 0.00 0.00 175.76 176.54 2wsh s ARG 95 N 0.33 3.80 -0.15 0.00 3.52 0.59 -0.73 118.95 126.31 2wsh s ARG 95 Ca -0.04 -0.42 -0.29 0.00 -0.13 0.00 0.00 55.73 54.85 2wsh s ARG 95 Cb -0.08 -3.29 -0.01 0.00 -1.56 0.00 0.00 34.95 30.01 2wsh s ARG 95 CO -0.00 0.01 1.12 -1.14 -0.81 0.00 0.00 175.30 174.47 2wsh s GLN 96 N 1.10 4.31 0.01 5.12 2.00 -1.26 -1.56 119.66 129.38 2wsh s GLN 96 Ca 0.04 1.50 0.00 0.00 -2.00 0.00 0.00 55.36 54.90 2wsh s GLN 96 Cb -0.14 -3.63 0.00 0.00 0.80 0.00 0.00 33.01 30.04 2wsh s GLN 96 CO 0.03 -0.54 0.00 0.00 -0.50 0.00 0.00 175.29 174.28 2wsh s PHE 98 N -0.43 0.46 -0.08 0.00 -0.12 -1.26 -4.84 117.98 111.71 2wsh s PHE 98 Ca 0.00 -0.89 0.00 0.00 -0.05 0.00 0.00 56.93 56.00 2wsh s PHE 98 Cb -0.00 0.35 -0.03 0.00 -0.63 0.00 0.00 43.02 42.71 2wsh s PHE 98 CO 0.00 -1.24 -0.08 -0.80 -0.05 0.00 0.00 175.22 173.05 2wsh s ASN 99 N -3.10 4.53 -0.05 1.98 0.01 -1.26 -1.20 114.94 115.84 2wsh s ASN 99 Ca 0.22 -0.08 0.03 0.00 -0.71 0.00 0.00 52.86 52.32 2wsh s ASN 99 Cb -0.02 -1.25 -0.03 0.00 0.41 0.00 0.00 41.25 40.36 2wsh s ASN 99 CO 0.13 0.32 -0.14 -0.76 -1.51 0.00 0.00 177.10 175.14 2wsh s LEU 100 N -0.54 2.74 0.00 0.60 1.43 0.11 -4.98 118.68 118.03 2wsh s LEU 100 Ca 0.08 -0.20 0.00 0.00 -1.03 0.00 0.00 54.13 52.98 2wsh s LEU 100 Cb -0.12 -1.56 0.00 0.00 0.03 0.00 0.00 46.19 44.54 2wsh s LEU 100 CO 0.02 0.33 0.00 -1.20 0.23 0.00 0.00 176.35 175.73 2wsh n SER 101 N 2.38 0.97 -3.26 2.29 7.64 -1.26 -0.17 113.62 122.21 2wsh n SER 101 Ca -0.17 -0.39 0.03 0.00 1.01 0.00 0.00 58.87 59.35 2wsh n SER 101 Cb 0.52 0.00 -0.04 0.00 -1.01 0.00 0.00 64.21 63.69 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 -0.61 -0.28 0.00 0.44 2.01 -1.26 -5.01 115.64 110.93 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 4.91 0.27 0.25 3.53 0.23 -0.53 -4.97 115.26 118.95 2wsh n ASN 104 Ca -0.08 0.00 0.16 0.00 -0.53 0.00 0.00 54.58 54.14 2wsh n ASN 104 Cb 0.54 0.00 0.88 0.00 -2.08 0.00 0.00 39.78 39.12 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 -0.15 114.58 111.57 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 -0.18 1.28 -1.40 0.00 0.00 179.01 178.71 2wsh n LEU 106 N -3.77 0.37 0.00 1.33 4.77 -1.26 -5.04 117.00 113.39 2wsh n LEU 106 Ca -0.01 0.13 0.00 0.00 -0.03 0.00 0.00 56.01 56.10 2wsh n LEU 106 Cb 0.21 -0.28 0.00 0.00 -2.33 0.00 0.00 43.42 41.02 2wsh n LEU 106 CO 0.27 0.08 0.00 0.61 -1.33 0.00 0.00 177.39 177.01 2wsh n GLY 107 N 1.39 0.30 2.94 -0.72 0.00 -0.07 -5.17 105.19 103.87 2wsh n GLY 107 Ca 0.10 -1.80 -0.20 0.00 0.00 0.00 0.00 46.02 44.12 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 -3.65 2.61 -1.04 -1.26 -1.46 114.28 109.48 2wsh n THR 108 Ca 0.00 -1.68 -0.02 0.00 -2.04 0.00 0.00 64.05 60.31 2wsh n THR 108 Cb 0.00 -0.15 -0.07 0.00 -1.82 0.00 0.00 70.33 68.29 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 -2.10 0.00 -0.13 12.58 2.01 -1.26 -5.00 115.64 121.74 2wsh s THR 110 Ca 0.25 0.00 0.03 0.00 0.31 0.00 0.00 61.69 62.28 2wsh s THR 110 Cb -0.02 -1.00 0.01 0.00 0.01 0.00 0.00 72.50 71.50 2wsh s THR 110 CO 0.16 0.00 -0.22 -0.63 -0.69 0.00 0.00 174.62 173.24 2wsh s ILE 111 N -0.07 2.03 -0.26 1.82 1.09 0.76 -4.99 121.20 121.58 2wsh s ILE 111 Ca 0.08 -0.97 -0.14 0.00 -1.10 0.00 0.00 60.65 58.52 2wsh s ILE 111 Cb -0.05 -1.79 -0.04 0.00 -1.06 0.00 0.00 42.46 39.52 2wsh s ILE 111 CO -0.16 0.55 0.34 0.00 -0.10 0.00 0.00 174.94 175.56 2wsh s ALA 112 N 0.76 3.56 0.34 9.38 0.00 -1.26 -0.71 121.76 133.82 2wsh s ALA 112 Ca -0.09 -0.82 0.30 0.00 0.00 0.00 0.00 51.96 51.35 2wsh s ALA 112 Cb -0.16 -2.64 1.47 0.00 0.00 0.00 0.00 23.12 21.79 2wsh s ALA 112 CO -0.00 -0.56 2.05 1.79 0.00 0.00 0.00 175.76 179.03 2wsh h THR 113 N 5.31 0.37 -0.40 0.00 1.35 -1.55 -0.48 112.91 117.52 2wsh h THR 113 Ca -0.33 -0.56 0.06 0.00 -0.55 0.00 0.00 66.41 65.03 2wsh h THR 113 Cb 1.17 1.41 -0.02 0.00 -1.73 0.00 0.00 68.15 68.97 2wsh h THR 113 CO 0.64 0.10 0.27 0.16 -0.25 0.00 0.00 175.52 176.44 2wsh h ILE 114 N 0.00 0.94 0.00 6.82 3.07 -1.90 0.15 117.51 126.60 2wsh h ILE 114 Ca -0.00 -0.09 -0.10 0.00 1.55 0.00 0.00 64.86 66.21 2wsh h ILE 114 Cb 0.40 0.65 -0.01 0.00 -0.27 0.00 0.00 36.82 37.58 2wsh h ILE 114 CO 0.01 0.05 -0.49 0.44 -1.05 0.00 0.00 178.15 177.11 2wsh h ASP 115 N 0.27 0.00 0.12 2.16 3.32 -1.48 -1.76 116.42 119.05 2wsh h ASP 115 Ca 0.18 0.00 -0.16 0.00 0.02 0.00 0.00 57.03 57.06 2wsh h ASP 115 Cb 0.35 0.00 0.02 0.00 0.22 0.00 0.00 39.33 39.92 2wsh h ASP 115 CO -0.04 0.49 -0.71 -0.07 -1.72 0.00 0.00 179.24 177.20 2wsh h LEU 116 N 0.00 0.39 0.00 1.55 3.38 -1.09 -3.40 115.31 116.14 2wsh h LEU 116 Ca -0.00 -0.96 -0.17 0.00 0.09 0.00 0.00 57.88 56.84 2wsh h LEU 116 Cb 0.92 -0.13 -0.03 0.00 0.09 0.00 0.00 40.66 41.52 2wsh h LEU 116 CO 0.06 1.34 -0.96 -0.33 0.09 0.00 0.00 178.44 178.65 2wsh h GLU 117 N -0.47 0.00 -0.03 1.13 5.08 -0.75 -3.36 114.58 116.18 2wsh h GLU 117 Ca -0.13 0.00 0.01 0.00 -1.00 0.00 0.00 59.36 58.24 2wsh h GLU 117 Cb 1.55 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.79 2wsh h GLU 117 CO 0.13 0.62 -0.04 0.00 -1.00 0.00 0.00 179.01 178.72 2wsh h ALA 118 N 1.27 -0.02 -0.58 3.43 0.00 -1.53 -2.09 119.26 119.73 2wsh h ALA 118 Ca -0.07 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 2wsh h ALA 118 Cb 1.61 0.08 -0.03 0.00 0.00 0.00 0.00 17.79 19.45 2wsh h ALA 118 CO 0.08 -0.53 0.34 -1.35 0.00 0.00 0.00 179.25 177.80 2wsh h PRO 119 N -0.06 0.79 -0.40 0.00 0.11 -1.81 -1.30 132.00 129.33 2wsh h PRO 119 Ca 0.03 -0.07 -0.10 0.00 0.11 0.00 0.00 66.00 65.96 2wsh h PRO 119 Cb 0.10 -0.17 -0.01 0.00 0.11 0.00 0.00 31.00 31.03 2wsh h PRO 119 CO -0.06 0.56 -0.16 -0.07 -0.21 0.00 0.00 178.00 178.06 2wsh h LEU 120 N 0.80 0.82 -0.63 2.35 3.38 -1.65 -1.48 115.31 118.90 2wsh h LEU 120 Ca 0.21 -0.39 -0.11 0.00 0.09 0.00 0.00 57.88 57.68 2wsh h LEU 120 Cb -0.02 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.49 2wsh h LEU 120 CO -0.04 1.03 -0.13 -0.26 0.09 0.00 0.00 178.44 179.13 2wsh h PHE 121 N 0.61 1.05 -0.76 1.13 0.04 -1.00 0.48 116.94 118.50 2wsh h PHE 121 Ca 0.09 -0.22 -0.06 0.00 2.80 0.00 0.00 57.97 60.59 2wsh h PHE 121 Cb 0.70 -0.26 -0.03 0.00 2.20 0.00 0.00 35.95 38.56 2wsh h PHE 121 CO 0.05 1.00 0.26 0.82 -0.60 0.00 0.00 178.31 179.84 2wsh h ILE 122 N 0.83 1.26 -0.30 -0.55 2.04 -1.15 0.34 117.51 119.98 2wsh h ILE 122 Ca 0.13 -0.88 -0.17 0.00 1.00 0.00 0.00 64.86 64.93 2wsh h ILE 122 Cb 0.67 0.41 -0.00 0.00 -0.74 0.00 0.00 36.82 37.16 2wsh h ILE 122 CO 0.05 0.35 -0.49 0.50 0.00 0.00 0.00 178.15 178.56 2wsh h LYS 123 N 1.12 0.82 -0.20 2.37 3.64 -1.13 0.78 116.57 123.97 2wsh h LYS 123 Ca 0.25 -0.49 -0.03 0.00 -1.27 0.00 0.00 60.65 59.11 2wsh h LYS 123 Cb 0.28 0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 32.14 2wsh h LYS 123 CO -0.01 1.12 0.02 1.25 -2.27 0.00 0.00 179.45 179.56 2wsh h LEU 124 N 0.65 0.34 0.00 5.20 5.85 -0.53 -3.32 115.31 123.49 2wsh h LEU 124 Ca 0.03 -0.29 -0.25 0.00 0.84 0.00 0.00 57.88 58.22 2wsh h LEU 124 Cb 1.08 -0.09 -0.04 0.00 0.37 0.00 0.00 40.66 41.97 2wsh h LEU 124 CO 0.11 0.54 -1.86 0.49 -0.34 0.00 0.00 178.44 177.38 2wsh n PHE 125 N -4.71 0.57 -3.85 1.25 3.72 0.08 -5.01 117.46 109.50 2wsh n PHE 125 Ca -0.04 0.20 -0.34 0.00 -0.05 0.00 0.00 57.45 57.21 2wsh n PHE 125 Cb 0.21 -1.02 0.02 0.00 -0.94 0.00 0.00 39.48 37.75 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 -2.82 -3.87 -4.76 4.37 5.15 0.27 -4.90 115.26 108.70 2wsh n ASN 126 Ca -0.18 -1.10 -0.38 0.00 -0.60 0.00 0.00 54.58 52.32 2wsh n ASN 126 Cb 0.97 -2.84 0.02 0.00 -0.53 0.00 0.00 39.78 37.40 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 -6.50 3.44 0.34 1.20 0.02 -1.26 -4.93 135.00 127.32 2wsh s PRO 127 Ca 0.38 2.03 0.06 0.00 0.02 0.00 0.00 61.00 63.48 2wsh s PRO 127 Cb -0.16 -2.34 0.72 0.00 0.02 0.00 0.00 34.50 32.74 2wsh s PRO 127 CO 0.90 -0.88 1.90 -1.35 -0.33 0.00 0.00 177.00 177.24 2wsh h PRO 128 N 1.76 0.78 0.00 5.54 0.11 -1.80 -1.61 132.00 136.79 2wsh h PRO 128 Ca -0.50 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.56 2wsh h PRO 128 Cb 1.27 -0.18 0.00 0.00 0.11 0.00 0.00 31.00 32.21 2wsh h PRO 128 CO 0.59 0.52 -0.02 0.91 -0.21 0.00 0.00 178.00 179.78 2wsh n TRP 129 N -4.52 0.73 -2.74 0.65 7.02 0.27 -4.46 117.44 114.38 2wsh n TRP 129 Ca 0.15 0.21 -0.43 0.00 -1.02 0.00 0.00 57.50 56.41 2wsh n TRP 129 Cb 0.33 -0.84 -0.01 0.00 -2.42 0.00 0.00 31.31 28.38 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 -4.20 6.86 0.00 -0.99 -0.87 -0.61 -5.02 114.94 110.12 2wsh s ASN 130 Ca 0.11 -2.47 0.27 0.00 -1.57 0.00 0.00 52.86 49.20 2wsh s ASN 130 Cb 0.14 -2.50 0.75 0.00 -0.02 0.00 0.00 41.25 39.62 2wsh s ASN 130 CO 0.59 -1.05 1.58 -0.38 -2.57 0.00 0.00 177.10 175.26