#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 -0.61 0.00 4.41 -0.00 -1.26 -1.49 115.22 116.27 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 1.17 -0.00 0.00 0.00 176.34 177.51 2wsh n LYS 2 N -0.15 0.00 0.06 1.57 4.81 -1.26 -2.66 118.16 120.52 2wsh n LYS 2 Ca 0.00 0.00 -0.21 0.00 -0.87 0.00 0.00 58.31 57.23 2wsh n LYS 2 Cb 0.00 -0.04 -0.12 0.00 0.02 0.00 0.00 35.03 34.90 2wsh n LYS 2 CO 0.00 0.00 0.00 0.93 1.17 0.00 0.00 177.40 179.50 2wsh h GLU 3 N 0.00 0.64 -0.55 1.64 5.08 -1.97 -3.15 114.58 116.27 2wsh h GLU 3 Ca 0.00 -0.75 -0.00 0.00 -1.00 0.00 0.00 59.36 57.60 2wsh h GLU 3 Cb 0.00 0.23 -0.03 0.00 0.50 0.00 0.00 28.75 29.45 2wsh h GLU 3 CO 0.00 1.33 0.32 0.82 -1.00 0.00 0.00 179.01 180.48 2wsh h ILE 4 N 0.28 1.17 -0.88 3.13 2.04 -1.91 -1.74 117.51 119.60 2wsh h ILE 4 Ca -0.15 -0.39 0.06 0.00 1.00 0.00 0.00 64.86 65.39 2wsh h ILE 4 Cb 1.74 0.44 -0.06 0.00 -0.74 0.00 0.00 36.82 38.20 2wsh h ILE 4 CO 0.21 0.17 0.58 0.00 0.00 0.00 0.00 178.15 179.11 2wsh h ALA 5 N 1.16 1.52 0.23 1.87 0.00 -1.83 -1.02 119.26 121.18 2wsh h ALA 5 Ca 0.20 -0.03 -0.33 0.00 0.00 0.00 0.00 54.91 54.74 2wsh h ALA 5 Cb -0.00 -0.27 0.03 0.00 0.00 0.00 0.00 17.79 17.55 2wsh h ALA 5 CO -0.04 0.36 -1.51 0.00 0.00 0.00 0.00 179.25 178.06 2wsh h THR 6 N 1.02 1.24 -0.16 0.00 1.03 -1.47 0.25 112.91 114.82 2wsh h THR 6 Ca 0.37 -2.71 -0.08 0.00 -0.01 0.00 0.00 66.41 63.98 2wsh h THR 6 Cb 0.17 2.98 -0.01 0.00 -1.07 0.00 0.00 68.15 70.21 2wsh h THR 6 CO -0.13 0.83 -0.28 -0.08 -0.01 0.00 0.00 175.52 175.85 2wsh h GLU 7 N 0.13 0.29 0.00 0.00 4.81 -1.04 -3.22 114.58 115.55 2wsh h GLU 7 Ca -0.26 -0.10 0.00 0.00 -0.13 0.00 0.00 59.36 58.86 2wsh h GLU 7 Cb 2.14 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 31.50 2wsh h GLU 7 CO 0.25 0.55 -0.00 0.66 -0.73 0.00 0.00 179.01 179.74 2wsh n TYR 8 N -4.13 0.00 -3.78 0.92 4.01 -0.41 -5.00 117.16 108.77 2wsh n TYR 8 Ca -0.01 -0.83 -0.24 0.00 -0.16 0.00 0.00 57.90 56.66 2wsh n TYR 8 Cb 0.39 -0.12 0.03 0.00 -0.31 0.00 0.00 39.34 39.33 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 -1.12 -2.30 -4.70 7.72 7.64 -0.56 -4.95 113.62 115.35 2wsh n SER 9 Ca 0.11 -0.82 -0.41 0.00 1.01 0.00 0.00 58.87 58.76 2wsh n SER 9 Cb 0.51 -3.95 -0.04 0.00 -1.01 0.00 0.00 64.21 59.72 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 -3.57 3.56 -0.13 1.43 0.08 0.77 -4.60 117.98 115.51 2wsh s PHE 10 Ca 0.22 1.42 -0.03 0.00 0.12 0.00 0.00 56.93 58.66 2wsh s PHE 10 Cb -0.11 -2.99 -0.03 0.00 -0.57 0.00 0.00 43.02 39.32 2wsh s PHE 10 CO 0.82 -0.05 -0.04 0.42 -0.10 0.00 0.00 175.22 176.26 2wsh s ILE 11 N 1.32 3.85 0.16 0.64 1.01 -0.52 -4.64 121.20 123.03 2wsh s ILE 11 Ca 0.43 -0.38 -0.32 0.00 0.00 0.00 0.00 60.65 60.38 2wsh s ILE 11 Cb -0.18 -2.66 -0.11 0.00 0.01 0.00 0.00 42.46 39.51 2wsh s ILE 11 CO 0.20 0.52 1.79 1.17 0.00 0.00 0.00 174.94 178.62 2wsh n LYS 12 N 3.21 2.81 -0.12 2.79 4.81 -1.26 -0.93 118.16 129.48 2wsh n LYS 12 Ca -0.18 1.02 -0.21 0.00 -0.87 0.00 0.00 58.31 58.08 2wsh n LYS 12 Cb 0.53 -2.90 -0.07 0.00 0.02 0.00 0.00 35.03 32.61 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 4.90 0.12 -3.84 5.64 9.36 0.41 -4.88 117.16 128.88 2wsh n TYR 13 Ca 0.17 0.05 -0.07 0.00 3.32 0.00 0.00 57.90 61.37 2wsh n TYR 13 Cb 0.36 -0.82 -0.01 0.00 -0.63 0.00 0.00 39.34 38.25 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 -2.63 0.00 0.05 2.97 -1.32 -1.09 -5.03 115.64 108.60 2wsh s THR 14 Ca -0.34 -0.99 0.06 0.00 -1.21 0.00 0.00 61.69 59.22 2wsh s THR 14 Cb 0.10 -2.24 -0.02 0.00 -1.51 0.00 0.00 72.50 68.82 2wsh s THR 14 CO 0.46 0.00 -0.17 -0.70 -2.21 0.00 0.00 174.62 172.00 2wsh s GLU 15 N -3.46 1.11 -0.06 7.08 2.12 -1.26 -1.01 118.70 123.21 2wsh s GLU 15 Ca 0.12 -0.88 -0.05 0.00 0.36 0.00 0.00 54.97 54.53 2wsh s GLU 15 Cb -0.06 -1.19 -0.04 0.00 0.26 0.00 0.00 34.13 33.11 2wsh s GLU 15 CO 0.08 0.29 0.15 -0.51 -0.54 0.00 0.00 175.26 174.73 2wsh s LEU 16 N -1.27 4.31 -0.15 2.70 1.43 -0.29 -5.02 118.68 120.40 2wsh s LEU 16 Ca 0.04 0.38 -0.11 0.00 -1.03 0.00 0.00 54.13 53.41 2wsh s LEU 16 Cb -0.09 -2.29 0.04 0.00 0.03 0.00 0.00 46.19 43.88 2wsh s LEU 16 CO 0.02 0.34 0.37 -1.83 0.23 0.00 0.00 176.35 175.48 2wsh s GLU 17 N -1.44 0.40 0.30 1.70 -1.05 -1.26 -4.37 118.70 112.98 2wsh s GLU 17 Ca 0.20 0.59 -0.25 0.00 -0.15 0.00 0.00 54.97 55.37 2wsh s GLU 17 Cb -0.12 0.12 -0.10 0.00 -0.44 0.00 0.00 34.13 33.59 2wsh s GLU 17 CO 0.11 -0.09 0.89 -0.51 0.95 0.00 0.00 175.26 176.61 2wsh s LEU 18 N 0.62 4.34 0.00 1.83 1.43 -1.26 -1.82 118.68 123.81 2wsh s LEU 18 Ca -0.03 1.74 -0.01 0.00 -1.03 0.00 0.00 54.13 54.80 2wsh s LEU 18 Cb -0.05 -3.92 0.06 0.00 0.03 0.00 0.00 46.19 42.31 2wsh s LEU 18 CO -0.04 -0.05 0.39 -0.90 0.23 0.00 0.00 176.35 175.99 2wsh n ASP 19 N 0.59 0.49 -0.11 2.29 5.68 0.40 -4.87 116.55 121.01 2wsh n ASP 19 Ca 0.01 -1.42 0.07 0.00 -0.50 0.00 0.00 54.79 52.95 2wsh n ASP 19 Cb 0.50 -0.26 0.41 0.00 -1.14 0.00 0.00 41.12 40.63 2wsh n ASP 19 CO 0.00 0.00 0.00 0.44 -1.33 0.00 0.00 177.20 176.31 2wsh h ASP 20 N -0.26 0.54 -0.66 -1.12 3.32 -1.98 0.08 116.42 116.33 2wsh h ASP 20 Ca -0.13 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.92 2wsh h ASP 20 Cb 0.47 -0.11 0.00 0.00 0.22 0.00 0.00 39.33 39.90 2wsh h ASP 20 CO 0.14 0.35 0.00 -0.46 -1.72 0.00 0.00 179.24 177.55 2wsh n ASN 21 N -4.47 3.80 0.00 6.45 0.23 -1.26 -4.96 115.26 115.05 2wsh n ASN 21 Ca 0.09 -2.00 0.00 0.00 -0.53 0.00 0.00 54.58 52.14 2wsh n ASN 21 Cb 0.23 -0.44 0.00 0.00 -2.08 0.00 0.00 39.78 37.49 2wsh n ASN 21 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 2wsh n GLY 22 N 1.63 1.10 3.71 4.83 0.00 0.02 -5.08 105.19 111.39 2wsh n GLY 22 Ca 0.23 -0.42 -0.35 0.00 0.00 0.00 0.00 46.02 45.48 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 -2.44 5.72 -0.26 1.61 0.15 -1.26 -4.72 113.70 112.49 2wsh s SER 23 Ca 0.00 0.20 -0.28 0.00 0.70 0.00 0.00 55.95 56.56 2wsh s SER 23 Cb 0.00 -1.86 -0.04 0.00 -1.71 0.00 0.00 66.02 62.42 2wsh s SER 23 CO 0.00 0.29 2.03 -0.63 1.20 0.00 0.00 173.24 176.13 2wsh s ILE 24 N -0.32 3.22 0.82 6.45 1.01 -1.26 -0.46 121.20 130.67 2wsh s ILE 24 Ca 0.09 0.22 -0.14 0.00 0.00 0.00 0.00 60.65 60.82 2wsh s ILE 24 Cb -0.12 -3.29 0.03 0.00 0.01 0.00 0.00 42.46 39.09 2wsh s ILE 24 CO 0.02 -0.18 0.71 0.29 0.00 0.00 0.00 174.94 175.78 2wsh n LYS 25 N 8.58 0.06 -0.99 2.79 5.02 -0.76 -4.95 118.16 127.93 2wsh n LYS 25 Ca 0.27 0.08 -0.31 0.00 -2.02 0.00 0.00 58.31 56.33 2wsh n LYS 25 Cb 0.46 -2.04 0.13 0.00 -0.02 0.00 0.00 35.03 33.56 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 -3.49 1.52 -0.24 1.97 -0.21 -1.26 -4.86 119.66 113.08 2wsh s GLN 26 Ca 0.65 1.29 -0.02 0.00 0.02 0.00 0.00 55.36 57.30 2wsh s GLN 26 Cb -0.29 -1.80 0.02 0.00 1.00 0.00 0.00 33.01 31.94 2wsh s GLN 26 CO 0.59 -2.20 -0.05 -0.51 -2.12 0.00 0.00 175.29 171.00 2wsh s LEU 27 N -6.29 3.16 -0.60 2.90 1.43 -1.26 -5.05 118.68 112.96 2wsh s LEU 27 Ca 0.64 -0.76 -0.17 0.00 -1.03 0.00 0.00 54.13 52.81 2wsh s LEU 27 Cb -0.20 -1.69 0.12 0.00 0.03 0.00 0.00 46.19 44.45 2wsh s LEU 27 CO 0.57 -0.11 0.64 -0.55 0.23 0.00 0.00 176.35 177.14 2wsh s SER 28 N 1.37 6.24 -0.10 2.29 0.15 -1.26 -5.02 113.70 117.37 2wsh s SER 28 Ca 0.02 -1.67 -0.11 0.00 0.70 0.00 0.00 55.95 54.89 2wsh s SER 28 Cb -0.16 -2.26 0.03 0.00 -1.71 0.00 0.00 66.02 61.91 2wsh s SER 28 CO -0.04 -0.98 0.30 0.27 1.20 0.00 0.00 173.24 173.99 2wsh s ILE 29 N 2.11 0.01 0.87 6.45 -4.36 -1.26 -5.15 121.20 119.87 2wsh s ILE 29 Ca 0.09 -0.08 -0.11 0.00 -0.26 0.00 0.00 60.65 60.29 2wsh s ILE 29 Cb -0.25 -0.45 0.11 0.00 1.25 0.00 0.00 42.46 43.12 2wsh s ILE 29 CO 0.04 -0.04 1.09 -2.84 0.24 0.00 0.00 174.94 173.42 2wsh s PRO 30 N -0.07 1.46 1.04 0.37 0.02 -1.26 -5.02 135.00 131.54 2wsh s PRO 30 Ca -0.02 0.90 -0.12 0.00 0.02 0.00 0.00 61.00 61.78 2wsh s PRO 30 Cb -0.03 -1.83 0.21 0.00 0.02 0.00 0.00 34.50 32.88 2wsh s PRO 30 CO 0.01 -2.13 1.07 -0.80 -0.33 0.00 0.00 177.00 174.82 2wsh s ASN 31 N -3.40 2.11 -0.29 2.53 0.01 -1.26 -4.83 114.94 109.81 2wsh s ASN 31 Ca 0.63 1.53 -0.12 0.00 -0.71 0.00 0.00 52.86 54.18 2wsh s ASN 31 Cb -0.18 -2.21 0.12 0.00 0.41 0.00 0.00 41.25 39.39 2wsh s ASN 31 CO 0.57 -3.50 0.70 -0.75 -1.51 0.00 0.00 177.10 172.61 2wsh s LYS 32 N -4.70 0.58 0.12 -0.60 2.20 -1.26 -4.98 119.74 111.11 2wsh s LYS 32 Ca 0.66 1.30 0.08 0.00 -0.36 0.00 0.00 55.97 57.66 2wsh s LYS 32 Cb -0.22 0.62 -0.04 0.00 -1.51 0.00 0.00 37.83 36.68 2wsh s LYS 32 CO 0.61 -0.17 -0.14 0.71 -0.36 0.00 0.00 175.35 175.99 2wsh s TYR 33 N 2.47 2.63 -1.01 4.03 2.02 -1.26 -0.78 117.35 125.44 2wsh s TYR 33 Ca -0.07 -0.22 -0.06 0.00 -0.37 0.00 0.00 57.07 56.36 2wsh s TYR 33 Cb -0.09 -1.37 -0.06 0.00 -0.40 0.00 0.00 41.96 40.03 2wsh s TYR 33 CO -0.19 0.42 0.89 -1.71 -1.57 0.00 0.00 175.55 173.39 2wsh n ASN 34 N 0.64 -6.64 -4.21 2.29 4.05 -1.05 -4.76 115.26 105.59 2wsh n ASN 34 Ca -0.14 -0.66 -0.13 0.00 0.45 0.00 0.00 54.58 54.10 2wsh n ASN 34 Cb 0.53 -5.13 -0.10 0.00 1.23 0.00 0.00 39.78 36.30 2wsh n ASN 34 CO 0.00 0.00 0.00 0.68 -3.05 0.00 0.00 177.26 174.89 2wsh s VAL 35 N -3.36 1.00 -0.07 3.44 -7.23 -0.69 -2.09 120.40 111.41 2wsh s VAL 35 Ca 0.42 -1.92 -0.23 0.00 -1.81 0.00 0.00 61.98 58.44 2wsh s VAL 35 Cb -0.06 -1.68 -0.04 0.00 0.56 0.00 0.00 36.38 35.16 2wsh s VAL 35 CO 0.73 -0.73 0.67 -0.63 -0.31 0.00 0.00 175.10 174.83 2wsh s ILE 36 N -3.16 5.06 0.18 -0.62 -1.09 -0.72 -1.90 121.20 118.95 2wsh s ILE 36 Ca 0.13 1.38 0.09 0.00 -2.23 0.00 0.00 60.65 60.02 2wsh s ILE 36 Cb 0.02 -4.01 -0.04 0.00 -1.58 0.00 0.00 42.46 36.85 2wsh s ILE 36 CO -0.01 0.26 -0.12 -0.72 -1.23 0.00 0.00 174.94 173.12 2wsh s TYR 37 N 0.76 2.58 -0.05 3.97 -0.85 0.04 0.05 117.35 123.85 2wsh s TYR 37 Ca 0.36 -0.24 0.03 0.00 -0.52 0.00 0.00 57.07 56.70 2wsh s TYR 37 Cb -0.17 -1.27 0.00 0.00 0.38 0.00 0.00 41.96 40.90 2wsh s TYR 37 CO 0.17 0.50 -0.15 0.00 -1.52 0.00 0.00 175.55 174.56 2wsh s ALA 38 N -1.67 1.37 -0.19 9.51 0.00 0.18 -0.96 121.76 130.00 2wsh s ALA 38 Ca 0.24 -0.56 -0.09 0.00 0.00 0.00 0.00 51.96 51.54 2wsh s ALA 38 Cb -0.09 -0.51 -0.05 0.00 0.00 0.00 0.00 23.12 22.48 2wsh s ALA 38 CO 0.14 0.21 0.11 0.42 0.00 0.00 0.00 175.76 176.64 2wsh s ILE 39 N 0.26 5.27 -0.06 0.00 1.01 -0.43 -0.50 121.20 126.74 2wsh s ILE 39 Ca -0.08 0.14 0.04 0.00 0.00 0.00 0.00 60.65 60.76 2wsh s ILE 39 Cb -0.13 -3.39 -0.00 0.00 0.01 0.00 0.00 42.46 38.95 2wsh s ILE 39 CO 0.03 0.45 -0.19 0.00 0.00 0.00 0.00 174.94 175.22 2wsh s ALA 40 N 0.30 1.75 -0.20 9.38 0.00 0.74 -1.06 121.76 132.68 2wsh s ALA 40 Ca 0.07 -0.78 0.01 0.00 0.00 0.00 0.00 51.96 51.26 2wsh s ALA 40 Cb -0.11 -0.60 0.02 0.00 0.00 0.00 0.00 23.12 22.43 2wsh s ALA 40 CO -0.01 0.29 -0.18 0.42 0.00 0.00 0.00 175.76 176.28 2wsh s ILE 41 N 0.12 2.16 -1.43 0.00 -1.09 -0.10 -0.54 121.20 120.32 2wsh s ILE 41 Ca -0.08 -1.03 -0.07 0.00 -2.23 0.00 0.00 60.65 57.24 2wsh s ILE 41 Cb -0.14 -1.97 0.05 0.00 -1.58 0.00 0.00 42.46 38.82 2wsh s ILE 41 CO 0.04 0.44 0.83 0.59 -1.23 0.00 0.00 174.94 175.60 2wsh n ASN 42 N 4.60 -2.97 -3.59 3.58 3.02 -0.32 -1.52 115.26 118.06 2wsh n ASN 42 Ca -0.20 -0.81 -0.27 0.00 -0.03 0.00 0.00 54.58 53.27 2wsh n ASN 42 Cb 0.49 -3.89 0.03 0.00 -0.61 0.00 0.00 39.78 35.80 2wsh n ASN 42 CO 0.00 0.00 0.00 -0.67 -2.62 0.00 0.00 177.26 173.97 2wsh n ASP 43 N -2.94 -5.07 -3.99 6.41 2.03 -1.26 -5.00 116.55 106.74 2wsh n ASP 43 Ca -0.12 -0.57 -0.24 0.00 0.52 0.00 0.00 54.79 54.37 2wsh n ASP 43 Cb 0.60 -4.07 -0.17 0.00 -0.72 0.00 0.00 41.12 36.77 2wsh n ASP 43 CO 0.00 0.00 0.00 -1.61 -1.92 0.00 0.00 177.20 173.67 2wsh s GLU 44 N -6.28 1.54 0.07 -0.67 2.02 -0.58 -4.52 118.70 110.28 2wsh s GLU 44 Ca 0.53 -0.35 -0.31 0.00 0.02 0.00 0.00 54.97 54.87 2wsh s GLU 44 Cb -0.26 -1.32 -0.09 0.00 0.10 0.00 0.00 34.13 32.56 2wsh s GLU 44 CO 0.66 -0.02 1.74 -1.17 0.02 0.00 0.00 175.26 176.50 2wsh s LEU 45 N 0.79 4.38 -0.00 1.80 2.96 -0.56 -0.93 118.68 127.12 2wsh s LEU 45 Ca -0.12 2.57 0.04 0.00 -0.22 0.00 0.00 54.13 56.40 2wsh s LEU 45 Cb -0.15 -3.56 -0.06 0.00 0.50 0.00 0.00 46.19 42.92 2wsh s LEU 45 CO 0.02 -0.94 0.10 1.33 -1.32 0.00 0.00 176.35 175.53 2wsh n VAL 46 N 4.87 0.00 -3.64 1.68 0.24 -0.23 -4.62 118.33 116.64 2wsh n VAL 46 Ca 0.17 -0.13 -0.12 0.00 -2.04 0.00 0.00 64.34 62.21 2wsh n VAL 46 Cb 0.40 0.49 -0.07 0.00 -1.47 0.00 0.00 33.84 33.19 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 -2.14 -0.82 -0.20 6.34 5.04 -1.19 -0.79 117.35 123.59 2wsh s TYR 47 Ca -0.01 1.89 -0.02 0.00 -2.44 0.00 0.00 57.07 56.49 2wsh s TYR 47 Cb 0.03 0.34 0.00 0.00 0.35 0.00 0.00 41.96 42.67 2wsh s TYR 47 CO 0.16 -0.40 -0.10 0.42 -1.34 0.00 0.00 175.55 174.29 2wsh s ILE 48 N 0.65 2.90 0.39 3.14 -1.09 -1.26 -1.32 121.20 124.61 2wsh s ILE 48 Ca -0.02 -0.66 0.06 0.00 -2.23 0.00 0.00 60.65 57.80 2wsh s ILE 48 Cb -0.05 -2.28 -0.07 0.00 -1.58 0.00 0.00 42.46 38.47 2wsh s ILE 48 CO -0.04 0.47 0.02 -0.83 -1.23 0.00 0.00 174.94 173.34 2wsh s GLY 49 N 1.30 2.42 0.08 6.18 0.00 -0.13 -4.97 107.32 112.19 2wsh s GLY 49 Ca 0.04 -2.21 0.06 0.00 0.00 0.00 0.00 44.72 42.61 2wsh s GLY 49 CO -0.05 -2.03 -0.15 -1.59 0.00 0.00 0.00 173.10 169.27 2wsh s LYS 50 N -3.76 0.89 -0.12 2.90 -2.85 -1.26 -0.78 119.74 114.77 2wsh s LYS 50 Ca 0.35 -1.02 -0.27 0.00 -1.00 0.00 0.00 55.97 54.02 2wsh s LYS 50 Cb 0.09 -0.94 0.07 0.00 -2.06 0.00 0.00 37.83 34.99 2wsh s LYS 50 CO 0.17 0.21 0.66 -0.08 0.10 0.00 0.00 175.35 176.41 2wsh s THR 51 N -1.33 0.00 -0.70 3.79 -1.32 -0.80 -4.95 115.64 110.33 2wsh s THR 51 Ca 0.01 -0.03 0.26 0.00 -1.21 0.00 0.00 61.69 60.71 2wsh s THR 51 Cb -0.10 -0.96 0.29 0.00 -1.51 0.00 0.00 72.50 70.23 2wsh s THR 51 CO 0.03 -0.02 1.76 0.11 -2.21 0.00 0.00 174.62 174.29 2wsh h LYS 52 N 3.78 0.00 -1.21 7.08 1.57 -1.93 -1.76 116.57 124.11 2wsh h LYS 52 Ca -0.28 0.00 -0.05 0.00 -1.87 0.00 0.00 60.65 58.45 2wsh h LYS 52 Cb 1.15 0.00 -0.23 0.00 0.08 0.00 0.00 32.23 33.23 2wsh h LYS 52 CO 0.28 0.00 -0.44 1.21 -0.57 0.00 0.00 179.45 179.93 2wsh s ASN 53 N -4.69 -1.02 0.15 0.86 3.84 -1.26 -2.57 114.94 110.25 2wsh s ASN 53 Ca 0.10 -0.11 -0.08 0.00 0.21 0.00 0.00 52.86 52.98 2wsh s ASN 53 Cb 0.12 1.75 -0.02 0.00 -0.55 0.00 0.00 41.25 42.54 2wsh s ASN 53 CO 0.60 -0.30 1.43 0.25 -2.79 0.00 0.00 177.10 176.29 2wsh h LEU 54 N 7.91 0.83 -0.91 3.21 5.85 -1.24 -2.22 115.31 128.74 2wsh h LEU 54 Ca -0.02 -0.46 -0.03 0.00 0.84 0.00 0.00 57.88 58.21 2wsh h LEU 54 Cb 1.17 -0.24 -0.04 0.00 0.37 0.00 0.00 40.66 41.92 2wsh h LEU 54 CO 0.18 1.23 0.40 -0.09 -0.34 0.00 0.00 178.44 179.81 2wsh h ARG 55 N 0.56 1.18 -0.35 1.25 2.43 -1.88 -0.86 114.38 116.71 2wsh h ARG 55 Ca 0.00 -0.17 -0.05 0.00 -0.81 0.00 0.00 59.98 58.96 2wsh h ARG 55 Cb 1.17 -0.22 -0.01 0.00 -0.42 0.00 0.00 29.97 30.49 2wsh h ARG 55 CO 0.12 0.90 0.05 0.87 -1.51 0.00 0.00 179.97 180.40 2wsh h LYS 56 N 1.17 0.60 -0.10 0.20 1.57 -1.90 -2.22 116.57 115.88 2wsh h LYS 56 Ca 0.28 -0.17 -0.00 0.00 -1.87 0.00 0.00 60.65 58.89 2wsh h LYS 56 Cb 0.11 -0.07 -0.00 0.00 0.08 0.00 0.00 32.23 32.35 2wsh h LYS 56 CO -0.04 0.68 0.05 -0.09 -0.57 0.00 0.00 179.45 179.48 2wsh h ARG 57 N 0.43 0.15 -0.37 3.15 9.65 -1.00 -1.09 114.38 125.30 2wsh h ARG 57 Ca 0.11 -0.02 0.01 0.00 -1.10 0.00 0.00 59.98 58.97 2wsh h ARG 57 Cb 0.38 -0.03 -0.02 0.00 -1.39 0.00 0.00 29.97 28.91 2wsh h ARG 57 CO 0.01 0.22 0.23 0.82 2.80 0.00 0.00 179.97 184.06 2wsh h ILE 58 N 0.04 1.08 -0.10 1.20 1.08 -1.20 -1.78 117.51 117.84 2wsh h ILE 58 Ca 0.04 -0.16 -0.01 0.00 -0.39 0.00 0.00 64.86 64.33 2wsh h ILE 58 Cb 0.12 0.56 -0.01 0.00 -3.07 0.00 0.00 36.82 34.42 2wsh h ILE 58 CO -0.00 0.09 -0.00 0.78 -0.69 0.00 0.00 178.15 178.32 2wsh h ASN 59 N 0.48 0.12 -0.20 1.72 -0.26 -1.28 -0.16 115.58 116.00 2wsh h ASN 59 Ca 0.14 -0.01 0.02 0.00 -0.56 0.00 0.00 56.30 55.89 2wsh h ASN 59 Cb -0.04 -0.03 -0.02 0.00 -1.06 0.00 0.00 38.32 37.17 2wsh h ASN 59 CO -0.04 0.15 0.04 0.22 -1.06 0.00 0.00 177.43 176.74 2wsh h TYR 60 N 0.13 0.07 0.15 1.19 3.20 -0.36 0.13 116.97 121.49 2wsh h TYR 60 Ca 0.03 0.01 0.01 0.00 3.14 0.00 0.00 58.73 61.92 2wsh h TYR 60 Cb 0.10 -0.00 -0.02 0.00 1.54 0.00 0.00 36.73 38.35 2wsh h TYR 60 CO 0.00 0.03 -0.16 1.88 -1.64 0.00 0.00 178.16 178.27 2wsh h TYR 61 N 0.13 -0.41 -0.36 -3.82 0.05 -0.56 -1.23 116.97 110.77 2wsh h TYR 61 Ca 0.09 0.00 0.06 0.00 0.05 0.00 0.00 58.73 58.93 2wsh h TYR 61 Cb 0.08 0.16 -0.05 0.00 1.01 0.00 0.00 36.73 37.93 2wsh h TYR 61 CO -0.14 -0.24 0.03 -0.09 -1.05 0.00 0.00 178.16 176.67 2wsh h ARG 62 N -0.34 0.13 0.10 4.88 2.43 -0.87 -2.03 114.38 118.69 2wsh h ARG 62 Ca 0.01 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.16 2wsh h ARG 62 Cb 0.33 -0.03 0.00 0.00 -0.42 0.00 0.00 29.97 29.85 2wsh h ARG 62 CO -0.05 0.09 -0.05 1.15 -1.51 0.00 0.00 179.97 179.60 2wsh h THR 63 N 0.13 0.97 -0.86 0.20 2.02 -0.62 -0.04 112.91 114.71 2wsh h THR 63 Ca 0.18 -0.28 0.16 0.00 0.77 0.00 0.00 66.41 67.24 2wsh h THR 63 Cb 0.23 1.15 -0.10 0.00 -1.74 0.00 0.00 68.15 67.69 2wsh h THR 63 CO -0.27 0.07 0.44 0.00 0.37 0.00 0.00 175.52 176.13 2wsh h ALA 64 N 0.62 1.31 -0.04 6.16 0.00 -1.06 0.12 119.26 126.37 2wsh h ALA 64 Ca -0.01 0.09 -0.06 0.00 0.00 0.00 0.00 54.91 54.93 2wsh h ALA 64 Cb 0.22 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.01 2wsh h ALA 64 CO 0.02 -0.11 -0.20 0.82 0.00 0.00 0.00 179.25 179.78 2wsh h ILE 65 N 0.61 1.47 -0.36 0.00 2.04 -1.13 0.12 117.51 120.26 2wsh h ILE 65 Ca 0.48 -1.68 -0.03 0.00 1.00 0.00 0.00 64.86 64.63 2wsh h ILE 65 Cb 0.71 2.44 -0.02 0.00 -0.74 0.00 0.00 36.82 39.21 2wsh h ILE 65 CO -0.38 0.47 0.08 0.78 0.00 0.00 0.00 178.15 179.09 2wsh h ASN 66 N -0.35 0.48 0.37 1.72 2.35 -0.62 -1.87 115.58 117.66 2wsh h ASN 66 Ca -0.01 -0.07 0.00 0.00 -0.55 0.00 0.00 56.30 55.67 2wsh h ASN 66 Cb 0.86 -0.12 0.00 0.00 0.05 0.00 0.00 38.32 39.11 2wsh h ASN 66 CO 0.04 0.49 -0.14 0.54 -1.65 0.00 0.00 177.43 176.71 2wsh n ARG 67 N -4.34 0.65 -3.84 0.81 5.12 0.39 -4.92 116.66 110.54 2wsh n ARG 67 Ca 0.02 -0.25 -0.27 0.00 -1.93 0.00 0.00 57.85 55.41 2wsh n ARG 67 Cb 0.19 -1.49 0.03 0.00 -1.16 0.00 0.00 32.46 30.03 2wsh n ARG 67 CO 0.00 0.00 0.00 1.63 -1.93 0.00 0.00 177.63 177.33 2wsh n LYS 68 N -0.95 -5.51 -3.01 5.56 5.02 -0.70 -4.92 118.16 113.64 2wsh n LYS 68 Ca 0.13 0.62 -0.42 0.00 -2.02 0.00 0.00 58.31 56.62 2wsh n LYS 68 Cb 0.29 -5.43 -0.06 0.00 -0.02 0.00 0.00 35.03 29.82 2wsh n LYS 68 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 2wsh s ASP 69 N -3.61 6.58 -0.03 4.39 2.15 0.33 -4.93 116.67 121.55 2wsh s ASP 69 Ca 0.47 0.50 0.16 0.00 0.43 0.00 0.00 52.55 54.11 2wsh s ASP 69 Cb -0.24 -2.38 0.48 0.00 -0.30 0.00 0.00 42.92 40.49 2wsh s ASP 69 CO 0.82 -0.59 1.40 0.29 -0.17 0.00 0.00 175.17 176.92 2wsh n LYS 70 N 6.13 2.97 0.00 4.34 5.02 -1.26 -4.31 118.16 131.05 2wsh n LYS 70 Ca 0.02 -2.41 0.13 0.00 -2.02 0.00 0.00 58.31 54.02 2wsh n LYS 70 Cb 0.48 -1.49 0.33 0.00 -0.02 0.00 0.00 35.03 34.33 2wsh n LYS 70 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 2wsh n THR 71 N 0.82 0.00 0.82 -0.18 -2.24 -1.26 -4.53 114.28 107.70 2wsh n THR 71 Ca 0.18 -0.12 0.08 0.00 -2.27 0.00 0.00 64.05 61.92 2wsh n THR 71 Cb 0.59 0.43 0.41 0.00 -2.10 0.00 0.00 70.33 69.67 2wsh n THR 71 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 2wsh n SER 72 N -0.74 0.00 -2.88 3.42 7.64 -1.26 -4.82 113.62 114.97 2wsh n SER 72 Ca 0.11 -0.14 -0.09 0.00 1.01 0.00 0.00 58.87 59.76 2wsh n SER 72 Cb 0.35 -0.18 0.01 0.00 -1.01 0.00 0.00 64.21 63.38 2wsh n SER 72 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 2wsh n ASP 73 N -1.18 -7.89 -0.41 6.43 2.03 -1.26 -4.96 116.55 109.32 2wsh n ASP 73 Ca 0.09 0.50 0.08 0.00 0.52 0.00 0.00 54.79 55.97 2wsh n ASP 73 Cb 0.10 -5.29 0.16 0.00 -0.72 0.00 0.00 41.12 35.37 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 -0.35 2.89 -0.02 1.67 3.41 -1.26 -4.64 113.62 115.32 2wsh n SER 74 Ca 0.11 -2.78 -0.09 0.00 -0.26 0.00 0.00 58.87 55.84 2wsh n SER 74 Cb 0.47 -0.38 -0.04 0.00 -0.26 0.00 0.00 64.21 64.00 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 0.85 0.89 -0.34 6.66 2.02 -1.96 0.24 112.91 121.27 2wsh h THR 75 Ca 0.00 -0.01 -0.01 0.00 0.77 0.00 0.00 66.41 67.15 2wsh h THR 75 Cb 1.05 0.85 -0.02 0.00 -1.74 0.00 0.00 68.15 68.29 2wsh h THR 75 CO 0.08 0.01 0.17 0.11 0.37 0.00 0.00 175.52 176.25 2wsh h LYS 76 N 0.04 0.49 -0.60 6.66 1.57 -1.96 0.11 116.57 122.89 2wsh h LYS 76 Ca 0.07 -0.07 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 2wsh h LYS 76 Cb 0.09 -0.09 -0.03 0.00 0.08 0.00 0.00 32.23 32.28 2wsh h LYS 76 CO -0.12 0.45 0.38 0.66 -0.57 0.00 0.00 179.45 180.25 2wsh h SER 77 N 0.42 0.69 0.05 0.86 4.64 -1.81 0.42 113.55 118.82 2wsh h SER 77 Ca 0.12 -0.02 -0.16 0.00 -0.47 0.00 0.00 61.79 61.26 2wsh h SER 77 Cb 0.12 -0.17 -0.01 0.00 -0.31 0.00 0.00 62.40 62.03 2wsh h SER 77 CO -0.01 0.51 -0.55 0.00 -0.87 0.00 0.00 176.83 175.91 2wsh h ALA 78 N 1.61 0.71 -0.38 5.18 0.00 0.03 -1.96 119.26 124.46 2wsh h ALA 78 Ca 0.22 -0.51 -0.12 0.00 0.00 0.00 0.00 54.91 54.49 2wsh h ALA 78 Cb -0.07 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 2wsh h ALA 78 CO -0.05 0.69 -0.24 -0.07 0.00 0.00 0.00 179.25 179.59 2wsh h LEU 79 N 0.41 0.86 -0.73 0.00 3.38 0.01 -2.36 115.31 116.88 2wsh h LEU 79 Ca 0.01 -0.43 -0.01 0.00 0.09 0.00 0.00 57.88 57.54 2wsh h LEU 79 Cb 1.09 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 41.57 2wsh h LEU 79 CO 0.10 1.10 0.40 0.40 0.09 0.00 0.00 178.44 180.53 2wsh h ILE 80 N 0.63 1.22 -0.55 1.22 2.04 -0.90 -1.65 117.51 119.52 2wsh h ILE 80 Ca 0.08 -0.56 -0.11 0.00 1.00 0.00 0.00 64.86 65.27 2wsh h ILE 80 Cb 0.81 0.26 -0.02 0.00 -0.74 0.00 0.00 36.82 37.13 2wsh h ILE 80 CO 0.07 0.25 -0.08 -0.74 0.00 0.00 0.00 178.15 177.64 2wsh h HIS 81 N 1.01 1.12 -0.02 1.37 2.76 -1.26 -0.79 115.15 119.34 2wsh h HIS 81 Ca 0.26 -0.22 -0.12 0.00 -2.20 0.00 0.00 60.37 58.08 2wsh h HIS 81 Cb 0.04 -0.28 -0.02 0.00 1.55 0.00 0.00 27.41 28.70 2wsh h HIS 81 CO -0.00 1.03 -0.56 0.66 -1.30 0.00 0.00 177.93 177.75 2wsh h SER 82 N 0.90 0.06 -0.08 3.26 4.64 -1.30 0.11 113.55 121.15 2wsh h SER 82 Ca 0.15 -0.03 -0.01 0.00 -0.47 0.00 0.00 61.79 61.43 2wsh h SER 82 Cb 0.64 -0.02 -0.00 0.00 -0.31 0.00 0.00 62.40 62.71 2wsh h SER 82 CO 0.04 0.61 0.03 0.00 -0.87 0.00 0.00 176.83 176.64 2wsh h ALA 83 N 1.39 0.10 -0.34 5.18 0.00 -0.99 0.92 119.26 125.52 2wsh h ALA 83 Ca -0.00 -0.11 0.03 0.00 0.00 0.00 0.00 54.91 54.83 2wsh h ALA 83 Cb 1.01 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.74 2wsh h ALA 83 CO 0.08 -0.30 0.13 -0.07 0.00 0.00 0.00 179.25 179.09 2wsh h LEU 84 N -0.06 0.16 -0.56 0.00 3.38 -0.92 0.13 115.31 117.44 2wsh h LEU 84 Ca 0.03 0.03 -0.01 0.00 0.09 0.00 0.00 57.88 58.01 2wsh h LEU 84 Cb 0.20 0.01 -0.03 0.00 0.09 0.00 0.00 40.66 40.93 2wsh h LEU 84 CO -0.00 0.13 0.30 0.11 0.09 0.00 0.00 178.44 179.07 2wsh h LYS 85 N 0.29 0.78 0.00 1.13 1.57 -0.67 0.02 116.57 119.68 2wsh h LYS 85 Ca 0.15 -0.10 0.00 0.00 -1.87 0.00 0.00 60.65 58.83 2wsh h LYS 85 Cb 0.11 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.27 2wsh h LYS 85 CO -0.14 0.61 0.00 0.39 -0.57 0.00 0.00 179.45 179.74 2wsh n GLU 86 N -4.60 0.31 -1.08 3.15 1.02 0.31 -4.79 120.64 114.96 2wsh n GLU 86 Ca 0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 57.16 57.14 2wsh n GLU 86 Cb 0.09 -1.34 -0.01 0.00 -0.02 0.00 0.00 31.44 30.16 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 -0.32 0.61 3.89 0.62 0.00 -0.01 -5.03 105.19 104.95 2wsh n GLY 87 Ca 0.05 -0.79 -0.30 0.00 0.00 0.00 0.00 46.02 44.98 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 -2.83 5.59 -0.13 1.61 0.01 0.00 -5.00 113.70 112.96 2wsh s SER 88 Ca 0.00 1.11 -0.18 0.00 1.31 0.00 0.00 55.95 58.19 2wsh s SER 88 Cb 0.00 -1.98 -0.04 0.00 0.21 0.00 0.00 66.02 64.21 2wsh s SER 88 CO 0.00 -1.23 0.49 -0.75 0.41 0.00 0.00 173.24 172.16 2wsh s LYS 89 N -5.28 4.33 -0.23 12.44 2.20 -1.26 -4.52 119.74 127.42 2wsh s LYS 89 Ca 0.57 0.46 0.02 0.00 -0.36 0.00 0.00 55.97 56.66 2wsh s LYS 89 Cb -0.11 -3.45 0.04 0.00 -1.51 0.00 0.00 37.83 32.80 2wsh s LYS 89 CO 0.51 0.12 -0.14 0.08 -0.36 0.00 0.00 175.35 175.56 2wsh s VAL 90 N 0.75 2.16 0.07 4.02 1.01 -1.26 -1.18 120.40 125.97 2wsh s VAL 90 Ca 0.26 -1.36 0.09 0.00 0.00 0.00 0.00 61.98 60.97 2wsh s VAL 90 Cb -0.15 -2.14 -0.03 0.00 0.00 0.00 0.00 36.38 34.06 2wsh s VAL 90 CO 0.10 0.18 -0.24 -1.61 0.00 0.00 0.00 175.10 173.53 2wsh s GLU 91 N 1.18 1.52 -0.13 2.72 2.02 0.30 -1.14 118.70 125.17 2wsh s GLU 91 Ca -0.04 -1.12 -0.01 0.00 0.02 0.00 0.00 54.97 53.83 2wsh s GLU 91 Cb -0.17 -1.76 -0.02 0.00 0.10 0.00 0.00 34.13 32.28 2wsh s GLU 91 CO -0.08 0.44 -0.11 -0.06 0.02 0.00 0.00 175.26 175.47 2wsh s PHE 92 N -0.90 2.85 0.18 1.61 0.08 -0.18 -0.18 117.98 121.45 2wsh s PHE 92 Ca 0.10 -0.56 0.08 0.00 0.12 0.00 0.00 56.93 56.68 2wsh s PHE 92 Cb -0.10 -1.86 -0.04 0.00 -0.57 0.00 0.00 43.02 40.45 2wsh s PHE 92 CO 0.03 -0.16 -0.04 0.71 -0.10 0.00 0.00 175.22 175.66 2wsh s TYR 93 N 0.32 2.75 -0.03 0.36 2.02 0.34 -0.44 117.35 122.67 2wsh s TYR 93 Ca -0.09 -0.18 0.04 0.00 -0.37 0.00 0.00 57.07 56.47 2wsh s TYR 93 Cb -0.15 -1.33 -0.00 0.00 -0.40 0.00 0.00 41.96 40.07 2wsh s TYR 93 CO 0.05 0.52 -0.13 0.00 -1.57 0.00 0.00 175.55 174.42 2wsh s ALA 94 N -1.76 1.15 -0.26 3.71 0.00 -0.11 -0.65 121.76 123.84 2wsh s ALA 94 Ca 0.27 -0.52 -0.01 0.00 0.00 0.00 0.00 51.96 51.70 2wsh s ALA 94 Cb -0.09 -0.37 0.04 0.00 0.00 0.00 0.00 23.12 22.70 2wsh s ALA 94 CO 0.17 0.23 -0.06 0.50 0.00 0.00 0.00 175.76 176.60 2wsh s ARG 95 N -0.01 2.62 0.05 0.00 3.52 0.11 -1.43 118.95 123.79 2wsh s ARG 95 Ca -0.01 -1.12 -0.31 0.00 -0.13 0.00 0.00 55.73 54.17 2wsh s ARG 95 Cb -0.08 -3.00 -0.07 0.00 -1.56 0.00 0.00 34.95 30.23 2wsh s ARG 95 CO 0.01 -0.48 1.56 -1.14 -0.81 0.00 0.00 175.30 174.43 2wsh s GLN 96 N 1.26 4.23 0.53 5.12 2.00 -1.26 -1.75 119.66 129.79 2wsh s GLN 96 Ca -0.03 2.20 0.05 0.00 -2.00 0.00 0.00 55.36 55.58 2wsh s GLN 96 Cb -0.18 -3.57 0.02 0.00 0.80 0.00 0.00 33.01 30.08 2wsh s GLN 96 CO -0.04 -0.67 0.33 0.00 -0.50 0.00 0.00 175.29 174.41 2wsh n PHE 98 N -1.65 -0.08 -4.71 0.00 1.16 -1.26 -4.82 117.46 106.09 2wsh n PHE 98 Ca -0.04 -0.11 -0.28 0.00 -1.87 0.00 0.00 57.45 55.15 2wsh n PHE 98 Cb 0.65 0.01 -0.14 0.00 -1.61 0.00 0.00 39.48 38.39 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 -1.09 2.82 -0.05 5.98 0.01 -1.26 -1.51 114.94 119.83 2wsh s ASN 99 Ca 0.02 -0.58 0.05 0.00 -0.71 0.00 0.00 52.86 51.64 2wsh s ASN 99 Cb 0.00 -0.24 -0.01 0.00 0.41 0.00 0.00 41.25 41.42 2wsh s ASN 99 CO 0.01 0.20 -0.22 -0.76 -1.51 0.00 0.00 177.10 174.82 2wsh s LEU 100 N -1.31 2.00 0.00 0.60 1.43 -0.38 -5.00 118.68 116.02 2wsh s LEU 100 Ca 0.10 -0.45 0.00 0.00 -1.03 0.00 0.00 54.13 52.75 2wsh s LEU 100 Cb -0.09 -1.21 -0.00 0.00 0.03 0.00 0.00 46.19 44.92 2wsh s LEU 100 CO 0.02 0.20 0.01 -1.20 0.23 0.00 0.00 176.35 175.61 2wsh n SER 101 N 3.06 0.84 -3.61 2.29 7.64 -1.26 -0.72 113.62 121.87 2wsh n SER 101 Ca -0.18 -1.09 0.01 0.00 1.01 0.00 0.00 58.87 58.61 2wsh n SER 101 Cb 0.52 0.05 -0.06 0.00 -1.01 0.00 0.00 64.21 63.71 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 -1.65 -0.02 0.00 0.44 2.01 -1.26 -5.01 115.64 110.15 2wsh s THR 103 Ca 0.01 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.01 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 0.01 0.00 0.00 -0.46 -0.69 0.00 0.00 174.62 173.48 2wsh n ASN 104 N 3.46 0.01 0.19 3.53 0.23 -0.76 -5.01 115.26 116.91 2wsh n ASN 104 Ca -0.17 0.00 0.14 0.00 -0.53 0.00 0.00 54.58 54.02 2wsh n ASN 104 Cb 0.57 0.00 0.65 0.00 -2.08 0.00 0.00 39.78 38.91 2wsh n ASN 104 CO 0.00 0.00 0.00 1.05 -0.93 0.00 0.00 177.26 177.38 2wsh h GLU 105 N 0.00 0.00 0.00 -3.83 9.09 -2.10 -1.23 114.58 116.51 2wsh h GLU 105 Ca 0.00 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.41 2wsh h GLU 105 Cb 0.00 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.10 2wsh h GLU 105 CO 0.00 0.00 -0.05 1.28 0.05 0.00 0.00 179.01 180.29 2wsh n LEU 106 N -2.51 0.58 0.00 3.06 4.77 -1.26 -5.04 117.00 116.59 2wsh n LEU 106 Ca 0.00 0.52 0.00 0.00 -0.03 0.00 0.00 56.01 56.50 2wsh n LEU 106 Cb 0.17 -0.36 0.00 0.00 -2.33 0.00 0.00 43.42 40.90 2wsh n LEU 106 CO 0.18 -0.12 0.00 0.61 -1.33 0.00 0.00 177.39 176.74 2wsh n GLY 107 N 1.37 0.29 1.71 -0.72 0.00 -0.47 -5.20 105.19 102.17 2wsh n GLY 107 Ca 0.06 -2.08 -0.14 0.00 0.00 0.00 0.00 46.02 43.85 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 0.00 2.61 -1.04 -1.26 -1.83 114.28 112.76 2wsh n THR 108 Ca 0.00 -1.09 0.00 0.00 -2.04 0.00 0.00 64.05 60.92 2wsh n THR 108 Cb 0.00 0.07 0.00 0.00 -1.82 0.00 0.00 70.33 68.58 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 -0.74 0.00 -4.11 12.58 -1.04 -1.26 -5.01 114.28 114.70 2wsh n THR 110 Ca -0.07 0.00 -0.19 0.00 -2.04 0.00 0.00 64.05 61.75 2wsh n THR 110 Cb 0.30 0.00 -0.16 0.00 -1.82 0.00 0.00 70.33 68.64 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 -1.54 0.45 -0.15 12.58 1.10 0.11 -5.00 121.20 128.74 2wsh s ILE 111 Ca 0.00 -0.07 -0.25 0.00 -0.51 0.00 0.00 60.65 59.82 2wsh s ILE 111 Cb 0.00 -0.49 -0.02 0.00 0.15 0.00 0.00 42.46 42.10 2wsh s ILE 111 CO 0.00 0.21 0.81 0.00 -2.11 0.00 0.00 174.94 173.84 2wsh s ALA 112 N 0.94 3.49 0.32 1.50 0.00 -1.26 -1.25 121.76 125.50 2wsh s ALA 112 Ca -0.11 0.04 0.37 0.00 0.00 0.00 0.00 51.96 52.27 2wsh s ALA 112 Cb -0.14 -3.18 1.76 0.00 0.00 0.00 0.00 23.12 21.55 2wsh s ALA 112 CO -0.00 -0.57 2.13 1.79 0.00 0.00 0.00 175.76 179.11 2wsh h THR 113 N 5.13 0.04 -0.70 0.00 1.35 -1.66 -0.53 112.91 116.54 2wsh h THR 113 Ca -0.31 -0.34 0.10 0.00 -0.55 0.00 0.00 66.41 65.31 2wsh h THR 113 Cb 1.14 1.32 -0.05 0.00 -1.73 0.00 0.00 68.15 68.84 2wsh h THR 113 CO 0.82 0.01 0.47 0.16 -0.25 0.00 0.00 175.52 176.73 2wsh h ILE 114 N 0.00 0.90 0.00 6.82 3.07 -1.91 0.11 117.51 126.50 2wsh h ILE 114 Ca -0.00 -0.19 -0.04 0.00 1.55 0.00 0.00 64.86 66.18 2wsh h ILE 114 Cb 0.32 0.31 -0.01 0.00 -0.27 0.00 0.00 36.82 37.17 2wsh h ILE 114 CO 0.00 0.10 -0.19 0.44 -1.05 0.00 0.00 178.15 177.45 2wsh h ASP 115 N 0.54 0.00 0.46 2.16 3.32 -1.49 -1.86 116.42 119.55 2wsh h ASP 115 Ca 0.33 0.00 -0.30 0.00 0.02 0.00 0.00 57.03 57.08 2wsh h ASP 115 Cb 0.55 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.07 2wsh h ASP 115 CO -0.11 0.19 -1.65 -0.07 -1.72 0.00 0.00 179.24 175.88 2wsh h LEU 116 N 0.00 0.18 0.18 1.55 3.38 -1.05 -3.41 115.31 116.13 2wsh h LEU 116 Ca -0.00 -0.32 -0.35 0.00 0.09 0.00 0.00 57.88 57.30 2wsh h LEU 116 Cb 0.43 -0.06 0.01 0.00 0.09 0.00 0.00 40.66 41.13 2wsh h LEU 116 CO 0.02 1.28 -1.76 -0.33 0.09 0.00 0.00 178.44 177.74 2wsh h GLU 117 N 0.03 0.37 -0.33 1.13 5.08 -0.64 -3.36 114.58 116.86 2wsh h GLU 117 Ca -0.28 -0.64 0.07 0.00 -1.00 0.00 0.00 59.36 57.52 2wsh h GLU 117 Cb 2.00 0.24 -0.07 0.00 0.50 0.00 0.00 28.75 31.41 2wsh h GLU 117 CO 0.11 1.29 -0.13 0.00 -1.00 0.00 0.00 179.01 179.28 2wsh h ALA 118 N 0.14 0.15 -0.78 3.43 0.00 -1.58 0.08 119.26 120.71 2wsh h ALA 118 Ca -0.35 0.13 0.09 0.00 0.00 0.00 0.00 54.91 54.78 2wsh h ALA 118 Cb 2.09 0.33 -0.05 0.00 0.00 0.00 0.00 17.79 20.16 2wsh h ALA 118 CO 0.17 -0.51 0.51 -1.35 0.00 0.00 0.00 179.25 178.07 2wsh h PRO 119 N -0.06 0.71 -0.00 0.00 0.11 -1.80 -1.27 132.00 129.69 2wsh h PRO 119 Ca 0.17 -0.04 -0.22 0.00 0.11 0.00 0.00 66.00 66.02 2wsh h PRO 119 Cb 0.32 -0.16 -0.00 0.00 0.11 0.00 0.00 31.00 31.26 2wsh h PRO 119 CO -0.38 0.47 -0.92 -0.07 -0.21 0.00 0.00 178.00 176.90 2wsh h LEU 120 N 0.74 0.46 -0.46 2.35 3.38 -1.29 -1.95 115.31 118.53 2wsh h LEU 120 Ca 0.36 -0.36 -0.13 0.00 0.09 0.00 0.00 57.88 57.84 2wsh h LEU 120 Cb 0.41 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.01 2wsh h LEU 120 CO -0.13 1.16 -0.21 -0.26 0.09 0.00 0.00 178.44 179.09 2wsh h PHE 121 N 0.20 1.10 -0.31 1.13 0.04 -0.66 -1.24 116.94 117.20 2wsh h PHE 121 Ca -0.07 -0.27 -0.03 0.00 2.80 0.00 0.00 57.97 60.41 2wsh h PHE 121 Cb 1.55 -0.26 -0.01 0.00 2.20 0.00 0.00 35.95 39.43 2wsh h PHE 121 CO 0.05 1.08 0.08 0.82 -0.60 0.00 0.00 178.31 179.74 2wsh h ILE 122 N 0.80 1.21 -0.05 -0.55 2.04 -1.21 -0.14 117.51 119.61 2wsh h ILE 122 Ca 0.11 -0.70 -0.05 0.00 1.00 0.00 0.00 64.86 65.21 2wsh h ILE 122 Cb 0.78 1.09 -0.01 0.00 -0.74 0.00 0.00 36.82 37.94 2wsh h ILE 122 CO 0.06 0.23 -0.20 0.50 0.00 0.00 0.00 178.15 178.75 2wsh h LYS 123 N 0.34 0.08 -0.03 2.37 3.64 -1.35 0.24 116.57 121.86 2wsh h LYS 123 Ca 0.10 -0.02 -0.04 0.00 -1.27 0.00 0.00 60.65 59.42 2wsh h LYS 123 Cb 0.28 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.09 2wsh h LYS 123 CO -0.00 0.29 -0.14 1.25 -2.27 0.00 0.00 179.45 178.58 2wsh h LEU 124 N 0.08 0.17 0.00 5.20 5.85 -0.70 -3.38 115.31 122.53 2wsh h LEU 124 Ca 0.01 -0.67 0.00 0.00 0.84 0.00 0.00 57.88 58.06 2wsh h LEU 124 Cb 0.41 -0.05 0.00 0.00 0.37 0.00 0.00 40.66 41.39 2wsh h LEU 124 CO 0.03 0.81 -1.47 0.49 -0.34 0.00 0.00 178.44 177.96 2wsh n PHE 125 N -4.62 0.00 -3.97 1.25 3.72 -0.11 -5.01 117.46 108.72 2wsh n PHE 125 Ca -0.09 0.00 -0.35 0.00 -0.05 0.00 0.00 57.45 56.96 2wsh n PHE 125 Cb 0.41 -0.27 0.00 0.00 -0.94 0.00 0.00 39.48 38.68 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 -1.88 -2.85 -4.73 4.37 3.02 0.85 -4.85 115.26 109.20 2wsh n ASN 126 Ca -0.01 -1.15 -0.40 0.00 -0.03 0.00 0.00 54.58 52.99 2wsh n ASN 126 Cb 0.39 -2.49 0.02 0.00 -0.61 0.00 0.00 39.78 37.09 2wsh n ASN 126 CO 0.00 0.00 0.00 -2.65 -2.62 0.00 0.00 177.26 171.99 2wsh n PRO 127 N -4.58 2.08 -0.27 3.52 -0.02 -1.26 -4.87 135.00 129.60 2wsh n PRO 127 Ca -0.18 0.74 0.03 0.00 -2.02 0.00 0.00 63.50 62.07 2wsh n PRO 127 Cb 0.62 -2.52 0.25 0.00 -0.02 0.00 0.00 33.50 31.83 2wsh n PRO 127 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 2wsh h PRO 128 N 2.15 0.98 -0.00 0.52 0.11 -1.78 -2.46 132.00 131.51 2wsh h PRO 128 Ca -0.49 -0.06 0.00 0.00 0.11 0.00 0.00 66.00 65.56 2wsh h PRO 128 Cb 1.28 -0.22 0.00 0.00 0.11 0.00 0.00 31.00 32.17 2wsh h PRO 128 CO 0.60 0.65 -0.11 0.91 -0.21 0.00 0.00 178.00 179.83 2wsh n TRP 129 N -4.46 0.00 -2.89 0.65 7.02 0.03 -4.69 117.44 113.10 2wsh n TRP 129 Ca 0.12 0.00 -0.43 0.00 -1.02 0.00 0.00 57.50 56.17 2wsh n TRP 129 Cb 0.14 -0.22 -0.05 0.00 -2.42 0.00 0.00 31.31 28.77 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 -2.56 6.35 -0.33 -0.99 -0.87 -0.93 -5.00 114.94 110.62 2wsh s ASN 130 Ca 0.27 -0.32 -0.29 0.00 -1.57 0.00 0.00 52.86 50.94 2wsh s ASN 130 Cb 0.20 -2.42 0.00 0.00 -0.02 0.00 0.00 41.25 39.01 2wsh s ASN 130 CO 0.49 -1.13 1.36 -0.63 -2.57 0.00 0.00 177.10 174.62 2wsh s ILE 131 N 3.70 4.04 -2.71 0.60 -1.09 -1.26 -4.87 121.20 119.60 2wsh s ILE 131 Ca 0.29 1.14 0.26 0.00 -2.23 0.00 0.00 60.65 60.12 2wsh s ILE 131 Cb -0.13 -4.14 0.40 0.00 -1.58 0.00 0.00 42.46 37.01 2wsh s ILE 131 CO 0.20 -0.55 1.54 0.00 -1.23 0.00 0.00 174.94 174.90