#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bud s GLN 32 N -1.68 3.51 -0.26 0.00 -0.21 -1.26 -4.99 119.66 114.77 3bud s GLN 32 Ca 0.47 2.32 -0.23 0.00 0.02 0.00 0.00 55.36 57.94 3bud s GLN 32 Cb -0.37 -2.51 -0.01 0.00 1.00 0.00 0.00 33.01 31.12 3bud s GLN 32 CO 0.49 -0.92 0.78 0.34 -2.12 0.00 0.00 175.29 173.86 3bud s ASP 33 N -0.70 6.73 0.00 5.90 -1.08 -1.26 -4.84 116.67 121.42 3bud s ASP 33 Ca 0.65 0.86 0.21 0.00 -0.52 0.00 0.00 52.55 53.75 3bud s ASP 33 Cb -0.42 -2.41 0.57 0.00 -1.46 0.00 0.00 42.92 39.20 3bud s ASP 33 CO 0.52 -0.52 1.46 1.33 0.52 0.00 0.00 175.17 178.49 3bud n VAL 34 N 5.33 0.36 -0.05 1.11 0.24 -1.26 -4.40 118.33 119.67 3bud n VAL 34 Ca 0.04 -0.55 -0.09 0.00 -2.04 0.00 0.00 64.34 61.70 3bud n VAL 34 Cb 0.48 0.66 -0.04 0.00 -1.47 0.00 0.00 33.84 33.47 3bud n VAL 34 CO 0.00 0.00 0.00 0.52 -2.14 0.00 0.00 176.83 175.21 3bud n VAL 35 N 0.90 0.55 0.17 3.34 0.31 -1.26 -4.87 118.33 117.48 3bud n VAL 35 Ca 0.17 -0.17 0.11 0.00 -0.01 0.00 0.00 64.34 64.44 3bud n VAL 35 Cb 0.46 -1.27 -0.07 0.00 -0.91 0.00 0.00 33.84 32.05 3bud n VAL 35 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3bud n GLN 36 N -3.15 0.55 -3.81 5.55 6.02 -1.26 -4.24 117.38 117.04 3bud n GLN 36 Ca -0.19 -0.05 -0.37 0.00 -0.01 0.00 0.00 57.00 56.39 3bud n GLN 36 Cb 0.66 -1.64 -0.13 0.00 1.02 0.00 0.00 30.24 30.15 3bud n GLN 36 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 3bud s ASP 37 N -4.64 5.05 -0.17 1.08 1.01 -1.26 -4.87 116.67 112.87 3bud s ASP 37 Ca -0.03 -1.01 -0.29 0.00 0.71 0.00 0.00 52.55 51.93 3bud s ASP 37 Cb 0.13 -1.82 -0.03 0.00 1.01 0.00 0.00 42.92 42.21 3bud s ASP 37 CO 0.85 -0.25 1.58 -0.69 0.21 0.00 0.00 175.17 176.87 3bud s VAL 38 N 1.39 3.74 0.30 -1.27 1.01 -1.26 -4.73 120.40 119.58 3bud s VAL 38 Ca -0.01 0.86 -0.29 0.00 0.00 0.00 0.00 61.98 62.53 3bud s VAL 38 Cb -0.19 -3.67 -0.12 0.00 0.00 0.00 0.00 36.38 32.40 3bud s VAL 38 CO 0.01 -0.21 1.42 -2.65 0.00 0.00 0.00 175.10 173.67 3bud n PRO 39 N 7.39 2.30 -3.12 2.72 -0.02 -1.26 -4.96 135.00 138.05 3bud n PRO 39 Ca 0.18 0.81 -0.43 0.00 -2.02 0.00 0.00 63.50 62.04 3bud n PRO 39 Cb 0.44 -2.48 -0.07 0.00 -0.02 0.00 0.00 33.50 31.37 3bud n PRO 39 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 3bud s ASN 40 N 0.08 6.31 0.12 2.55 2.47 -1.26 -5.05 114.94 120.17 3bud s ASN 40 Ca 0.61 -0.37 0.05 0.00 0.42 0.00 0.00 52.86 53.58 3bud s ASN 40 Cb -0.56 -2.31 -0.04 0.00 -1.45 0.00 0.00 41.25 36.88 3bud s ASN 40 CO 0.55 -0.77 -0.12 0.68 -3.72 0.00 0.00 177.10 173.73 3bud s VAL 41 N 2.77 1.20 0.16 -5.21 -7.23 -1.26 -5.05 120.40 105.77 3bud s VAL 41 Ca 0.22 -1.78 -0.06 0.00 -1.81 0.00 0.00 61.98 58.55 3bud s VAL 41 Cb -0.14 -1.56 -0.10 0.00 0.56 0.00 0.00 36.38 35.14 3bud s VAL 41 CO 0.19 -0.53 1.42 0.44 -0.31 0.00 0.00 175.10 176.31 3bud h ASP 42 N 3.35 0.71 -3.27 4.85 3.32 -1.80 -3.42 116.42 120.17 3bud h ASP 42 Ca -0.38 -0.43 -0.56 0.00 0.02 0.00 0.00 57.03 55.68 3bud h ASP 42 Cb 1.19 -0.21 -0.35 0.00 0.22 0.00 0.00 39.33 40.19 3bud h ASP 42 CO 0.54 1.18 -0.82 -0.69 -1.72 0.00 0.00 179.24 177.73 3bud s VAL 43 N -3.85 1.32 -0.18 -1.35 1.01 -0.42 -4.99 120.40 111.95 3bud s VAL 43 Ca -0.08 -0.53 0.01 0.00 0.00 0.00 0.00 61.98 61.38 3bud s VAL 43 Cb 0.10 -1.23 0.03 0.00 0.00 0.00 0.00 36.38 35.28 3bud s VAL 43 CO 0.86 0.41 -0.13 -1.58 0.00 0.00 0.00 175.10 174.66 3bud s GLN 44 N 1.10 2.25 0.35 2.72 -0.44 -1.26 -1.52 119.66 122.86 3bud s GLN 44 Ca -0.05 -0.72 0.08 0.00 -2.50 0.00 0.00 55.36 52.17 3bud s GLN 44 Cb -0.14 -2.30 0.66 0.00 -1.64 0.00 0.00 33.01 29.58 3bud s GLN 44 CO -0.02 -0.32 1.84 0.52 0.50 0.00 0.00 175.29 177.80 3bud h MET 45 N 8.00 0.25 -0.36 1.67 2.86 -1.58 0.22 114.93 126.00 3bud h MET 45 Ca -0.34 -0.08 -0.03 0.00 -2.06 0.00 0.00 59.70 57.20 3bud h MET 45 Cb 1.12 -0.02 -0.02 0.00 0.06 0.00 0.00 31.60 32.74 3bud h MET 45 CO 0.51 0.47 0.12 1.25 1.06 0.00 0.00 176.91 180.33 3bud h LEU 46 N 0.23 0.51 -0.51 1.22 5.85 -1.93 0.64 115.31 121.32 3bud h LEU 46 Ca 0.04 -0.19 -0.03 0.00 0.84 0.00 0.00 57.88 58.54 3bud h LEU 46 Cb 0.53 -0.13 -0.02 0.00 0.37 0.00 0.00 40.66 41.41 3bud h LEU 46 CO 0.04 0.56 0.21 -0.08 -0.34 0.00 0.00 178.44 178.83 3bud h GLU 47 N 0.43 0.76 -0.35 1.25 4.22 -1.55 -1.62 114.58 117.72 3bud h GLU 47 Ca 0.12 -0.14 0.01 0.00 0.08 0.00 0.00 59.36 59.43 3bud h GLU 47 Cb 0.23 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.33 3bud h GLU 47 CO -0.01 0.67 0.22 1.25 -2.18 0.00 0.00 179.01 178.96 3bud h LEU 48 N 0.68 0.36 -0.81 1.64 5.85 -0.47 -2.32 115.31 120.23 3bud h LEU 48 Ca 0.17 -0.00 0.13 0.00 0.84 0.00 0.00 57.88 59.02 3bud h LEU 48 Cb 0.19 -0.08 -0.09 0.00 0.37 0.00 0.00 40.66 41.05 3bud h LEU 48 CO -0.01 0.26 0.41 1.88 -0.34 0.00 0.00 178.44 180.64 3bud h TYR 49 N 0.44 0.73 -0.61 1.25 -1.99 -0.56 -1.04 116.97 115.19 3bud h TYR 49 Ca 0.13 0.03 -0.02 0.00 2.00 0.00 0.00 58.73 60.88 3bud h TYR 49 Cb -0.02 -0.20 -0.03 0.00 2.00 0.00 0.00 36.73 38.48 3bud h TYR 49 CO -0.06 0.20 0.31 0.22 -0.00 0.00 0.00 178.16 178.82 3bud h ASP 50 N 0.62 0.76 0.19 3.88 3.58 -0.75 -3.24 116.42 121.46 3bud h ASP 50 Ca 0.43 -0.07 -0.34 0.00 0.42 0.00 0.00 57.03 57.47 3bud h ASP 50 Cb 0.57 -0.19 0.01 0.00 1.72 0.00 0.00 39.33 41.44 3bud h ASP 50 CO -0.34 0.63 -1.68 0.03 -2.88 0.00 0.00 179.24 175.01 3bud h ARG 51 N 0.85 0.41 -7.03 0.28 3.08 -1.15 -3.48 114.38 107.34 3bud h ARG 51 Ca 0.21 -0.70 -0.54 0.00 0.07 0.00 0.00 59.98 59.02 3bud h ARG 51 Cb 0.06 0.26 0.13 0.00 0.08 0.00 0.00 29.97 30.50 3bud h ARG 51 CO -0.03 1.33 0.61 -1.64 -1.07 0.00 0.00 179.97 179.17 3bud s MET 52 N -2.57 3.29 0.03 0.04 -1.94 -0.44 -4.96 119.30 112.75 3bud s MET 52 Ca -0.15 2.22 0.23 0.00 -1.71 0.00 0.00 55.69 56.28 3bud s MET 52 Cb 0.05 -2.34 0.04 0.00 2.01 0.00 0.00 34.83 34.59 3bud s MET 52 CO 0.86 -1.07 1.03 -1.13 -0.01 0.00 0.00 175.02 174.70 3bud n SER 53 N -0.83 0.64 -2.62 3.03 3.41 -1.26 -4.98 113.62 111.00 3bud n SER 53 Ca 0.09 -0.35 -0.18 0.00 -0.26 0.00 0.00 58.87 58.17 3bud n SER 53 Cb 0.45 0.81 -0.00 0.00 -0.26 0.00 0.00 64.21 65.21 3bud n SER 53 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 3bud n PHE 54 N -1.83 -1.41 -2.38 7.33 3.01 -1.26 -4.93 117.46 115.99 3bud n PHE 54 Ca 0.02 0.13 -0.41 0.00 1.01 0.00 0.00 57.45 58.21 3bud n PHE 54 Cb 0.41 -3.44 -0.04 0.00 -0.01 0.00 0.00 39.48 36.40 3bud n PHE 54 CO 0.00 0.00 0.00 0.15 1.01 0.00 0.00 176.76 177.92 3bud s LYS 55 N -5.25 4.54 -1.00 -1.08 -0.14 -1.26 -4.96 119.74 110.59 3bud s LYS 55 Ca 0.09 1.90 -0.05 0.00 -1.36 0.00 0.00 55.97 56.55 3bud s LYS 55 Cb -0.04 -3.19 0.25 0.00 -1.68 0.00 0.00 37.83 33.17 3bud s LYS 55 CO 0.11 0.04 0.96 -3.47 -0.76 0.00 0.00 175.35 172.23 3bud n ASP 56 N 1.62 4.85 -4.81 2.83 2.03 -1.26 -4.99 116.55 116.82 3bud n ASP 56 Ca 0.01 -3.11 -0.31 0.00 0.52 0.00 0.00 54.79 51.90 3bud n ASP 56 Cb 0.44 -1.19 -0.06 0.00 -0.72 0.00 0.00 41.12 39.59 3bud n ASP 56 CO 0.00 0.00 0.00 0.27 -1.92 0.00 0.00 177.20 175.55 3bud s ILE 57 N -1.44 4.74 -0.41 5.18 -4.36 -1.26 -5.04 121.20 118.61 3bud s ILE 57 Ca 0.29 -0.64 -0.28 0.00 -0.26 0.00 0.00 60.65 59.76 3bud s ILE 57 Cb -0.07 -3.28 -0.03 0.00 1.25 0.00 0.00 42.46 40.33 3bud s ILE 57 CO -0.10 0.15 1.93 -0.62 0.24 0.00 0.00 174.94 176.54 3bud s ASP 58 N -2.34 5.52 0.00 4.36 -1.08 -1.26 -4.59 116.67 117.28 3bud s ASP 58 Ca 0.30 1.09 0.26 0.00 -0.52 0.00 0.00 52.55 53.67 3bud s ASP 58 Cb -0.12 -2.52 1.21 0.00 -1.46 0.00 0.00 42.92 40.02 3bud s ASP 58 CO 0.22 -2.04 1.81 0.61 0.52 0.00 0.00 175.17 176.30 3bud n GLY 59 N 5.59 -0.36 0.00 2.66 0.00 0.37 -5.03 105.19 108.43 3bud n GLY 59 Ca 0.24 -0.32 0.00 0.00 0.00 0.00 0.00 46.02 45.94 3bud n GLY 59 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3bud n GLY 60 N 1.05 0.57 0.32 -0.02 0.00 -1.26 -3.71 105.19 102.14 3bud n GLY 60 Ca 0.19 -1.75 0.01 0.00 0.00 0.00 0.00 46.02 44.47 3bud n GLY 60 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 173.32 172.93 3bud h VAL 61 N 0.00 1.01 -1.95 1.61 -1.51 -1.93 -2.97 116.25 110.50 3bud h VAL 61 Ca 0.00 -0.32 -0.62 0.00 -1.23 0.00 0.00 66.70 64.53 3bud h VAL 61 Cb 0.00 0.01 -0.12 0.00 -2.13 0.00 0.00 31.29 29.04 3bud h VAL 61 CO 0.00 0.17 1.08 0.86 -1.23 0.00 0.00 177.57 178.45 3bud s TRP 62 N -6.06 2.66 0.40 5.19 -0.00 -1.18 -4.49 118.94 115.46 3bud s TRP 62 Ca -0.13 -0.79 0.11 0.00 -0.00 0.00 0.00 56.10 55.29 3bud s TRP 62 Cb 0.18 -4.51 0.92 0.00 -0.00 0.00 0.00 33.47 30.06 3bud s TRP 62 CO 0.79 -1.80 1.95 0.87 -0.00 0.00 0.00 176.95 178.76 3bud h LYS 63 N 9.55 0.54 -0.29 5.86 1.79 -1.80 -1.78 116.57 130.43 3bud h LYS 63 Ca 0.02 -0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.45 3bud h LYS 63 Cb 1.03 -0.12 0.00 0.00 -1.58 0.00 0.00 32.23 31.56 3bud h LYS 63 CO 1.27 0.35 0.00 1.04 -1.08 0.00 0.00 179.45 181.04 3bud n GLN 64 N -4.49 2.87 0.00 3.15 6.02 -1.26 -0.48 117.38 123.19 3bud n GLN 64 Ca 0.11 -2.41 0.00 0.00 -0.01 0.00 0.00 57.00 54.70 3bud n GLN 64 Cb 0.36 -1.53 0.00 0.00 1.02 0.00 0.00 30.24 30.08 3bud n GLN 64 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3bud n GLY 65 N -0.03 2.58 3.37 1.08 0.00 -0.67 -4.64 105.19 106.88 3bud n GLY 65 Ca 0.16 -0.19 -0.12 0.00 0.00 0.00 0.00 46.02 45.86 3bud n GLY 65 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 173.32 173.98 3bud s TRP 66 N 3.98 0.98 -0.50 1.61 -2.14 -1.26 -4.14 118.94 117.47 3bud s TRP 66 Ca 0.00 -1.21 -0.28 0.00 2.66 0.00 0.00 56.10 57.27 3bud s TRP 66 Cb 0.00 -0.28 0.00 0.00 -3.10 0.00 0.00 33.47 30.09 3bud s TRP 66 CO 0.00 -0.86 1.56 -0.80 -2.66 0.00 0.00 176.95 174.19 3bud s ASN 67 N -3.16 5.98 0.08 -2.66 0.01 -1.24 -4.70 114.94 109.25 3bud s ASN 67 Ca 0.33 0.57 -0.31 0.00 -0.71 0.00 0.00 52.86 52.75 3bud s ASN 67 Cb 0.03 -2.54 -0.06 0.00 0.41 0.00 0.00 41.25 39.09 3bud s ASN 67 CO 0.14 -1.77 1.20 -0.63 -1.51 0.00 0.00 177.10 174.53 3bud s ILE 68 N 6.61 3.94 0.04 0.60 1.01 -1.26 -5.03 121.20 127.12 3bud s ILE 68 Ca 0.61 1.43 0.07 0.00 0.00 0.00 0.00 60.65 62.76 3bud s ILE 68 Cb -0.14 -3.92 -0.03 0.00 0.01 0.00 0.00 42.46 38.38 3bud s ILE 68 CO 0.27 0.13 -0.17 -0.54 0.00 0.00 0.00 174.94 174.64 3bud s LYS 69 N 0.85 2.10 0.06 2.79 1.02 -1.26 -4.96 119.74 120.34 3bud s LYS 69 Ca 0.58 -0.97 0.01 0.00 0.02 0.00 0.00 55.97 55.61 3bud s LYS 69 Cb -0.30 -2.22 -0.03 0.00 -0.52 0.00 0.00 37.83 34.76 3bud s LYS 69 CO 0.30 0.54 -0.06 1.52 -0.92 0.00 0.00 175.35 176.73 3bud s TYR 70 N -0.96 0.68 -0.38 3.18 1.13 -1.26 -4.99 117.35 114.75 3bud s TYR 70 Ca 0.15 -0.70 -0.25 0.00 -1.41 0.00 0.00 57.07 54.86 3bud s TYR 70 Cb -0.11 -0.41 0.02 0.00 -1.10 0.00 0.00 41.96 40.36 3bud s TYR 70 CO 0.06 -0.15 0.90 0.34 -2.51 0.00 0.00 175.55 174.19 3bud s ASP 71 N -2.19 6.63 0.65 -0.18 -1.08 -1.26 -4.93 116.67 114.31 3bud s ASP 71 Ca -0.02 0.47 0.38 0.00 -0.52 0.00 0.00 52.55 52.86 3bud s ASP 71 Cb -0.03 -2.45 2.09 0.00 -1.46 0.00 0.00 42.92 41.07 3bud s ASP 71 CO -0.03 -0.87 2.22 1.55 0.52 0.00 0.00 175.17 178.56 3bud h PRO 72 N 8.58 0.00 -0.00 4.34 0.13 -2.00 -0.26 132.00 142.79 3bud h PRO 72 Ca -0.24 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.89 3bud h PRO 72 Cb 1.08 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.21 3bud h PRO 72 CO 0.98 0.00 -0.04 1.28 -0.23 0.00 0.00 178.00 179.98 3bud n LEU 73 N -3.19 0.22 -0.33 1.56 4.77 -1.26 -3.95 117.00 114.82 3bud n LEU 73 Ca -0.02 0.11 0.00 0.00 -0.03 0.00 0.00 56.01 56.07 3bud n LEU 73 Cb 0.18 -0.19 0.14 0.00 -2.33 0.00 0.00 43.42 41.22 3bud n LEU 73 CO 0.20 0.04 1.23 0.50 -1.33 0.00 0.00 177.39 178.03 3bud h LYS 74 N 0.28 1.07 -5.94 3.23 3.64 -1.45 -3.41 116.57 113.99 3bud h LYS 74 Ca 0.00 -0.06 -0.65 0.00 -1.27 0.00 0.00 60.65 58.66 3bud h LYS 74 Cb 0.27 -0.24 -0.09 0.00 -0.41 0.00 0.00 32.23 31.76 3bud h LYS 74 CO 0.00 0.71 -0.56 0.71 -2.27 0.00 0.00 179.45 178.04 3bud s TYR 75 N -6.07 3.35 0.33 1.91 2.02 -1.25 -4.94 117.35 112.69 3bud s TYR 75 Ca -0.13 0.26 -0.11 0.00 -0.37 0.00 0.00 57.07 56.72 3bud s TYR 75 Cb 0.18 -1.77 0.05 0.00 -0.40 0.00 0.00 41.96 40.02 3bud s TYR 75 CO 0.80 0.58 0.64 0.27 -1.57 0.00 0.00 175.55 176.27 3bud n ASN 76 N 1.24 -1.86 -0.35 2.29 0.23 -0.78 -4.92 115.26 111.11 3bud n ASN 76 Ca -0.13 -2.35 0.28 0.00 -0.53 0.00 0.00 54.58 51.85 3bud n ASN 76 Cb 0.53 3.11 0.58 0.00 -2.08 0.00 0.00 39.78 41.92 3bud n ASN 76 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 3bud h ALA 77 N 2.00 2.51 -0.03 -2.53 0.00 -1.94 -0.92 119.26 118.35 3bud h ALA 77 Ca -0.28 0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.69 3bud h ALA 77 Cb 1.03 0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.90 3bud h ALA 77 CO 0.35 -0.96 0.00 0.72 0.00 0.00 0.00 179.25 179.36 3bud n HIS 78 N -4.56 0.00 -3.02 0.00 8.25 -1.26 -4.62 115.22 110.01 3bud n HIS 78 Ca 0.28 -0.00 -0.13 0.00 -0.26 0.00 0.00 57.72 57.62 3bud n HIS 78 Cb 1.07 0.00 -0.03 0.00 1.12 0.00 0.00 29.99 32.15 3bud n HIS 78 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 3bud s HIS 79 N -2.00 -0.61 0.39 4.41 5.04 -0.35 -5.15 115.29 117.02 3bud s HIS 79 Ca 0.28 -1.19 -0.07 0.00 -1.54 0.00 0.00 55.06 52.55 3bud s HIS 79 Cb 0.20 -0.15 -0.05 0.00 0.04 0.00 0.00 32.58 32.62 3bud s HIS 79 CO 0.30 -1.11 0.70 0.15 -2.34 0.00 0.00 174.74 172.44 3bud s LYS 80 N 0.63 3.65 -0.28 2.88 1.02 -1.21 -1.86 119.74 124.56 3bud s LYS 80 Ca 0.30 0.21 -0.26 0.00 0.02 0.00 0.00 55.97 56.24 3bud s LYS 80 Cb 0.01 -2.48 0.00 0.00 -0.52 0.00 0.00 37.83 34.84 3bud s LYS 80 CO -0.10 -0.00 0.89 -1.17 -0.92 0.00 0.00 175.35 174.05 3bud s LEU 81 N -4.05 4.05 -0.25 3.17 2.96 -0.29 -4.86 118.68 119.40 3bud s LEU 81 Ca 0.47 0.92 -0.17 0.00 -0.22 0.00 0.00 54.13 55.14 3bud s LEU 81 Cb -0.10 -3.26 -0.03 0.00 0.50 0.00 0.00 46.19 43.29 3bud s LEU 81 CO 0.35 -0.66 0.45 -0.75 -1.32 0.00 0.00 176.35 174.42 3bud s LYS 82 N 3.11 4.07 -0.17 1.98 2.47 0.57 -0.96 119.74 130.82 3bud s LYS 82 Ca 0.37 0.21 -0.00 0.00 -1.56 0.00 0.00 55.97 54.99 3bud s LYS 82 Cb -0.14 -3.64 0.00 0.00 -1.46 0.00 0.00 37.83 32.60 3bud s LYS 82 CO 0.11 -0.28 -0.15 0.08 0.16 0.00 0.00 175.35 175.27 3bud s VAL 83 N 2.08 2.59 -0.30 4.02 1.01 0.24 -0.23 120.40 129.81 3bud s VAL 83 Ca 0.19 -0.78 -0.08 0.00 0.00 0.00 0.00 61.98 61.31 3bud s VAL 83 Cb -0.16 -2.10 0.01 0.00 0.00 0.00 0.00 36.38 34.13 3bud s VAL 83 CO 0.09 0.51 0.10 -0.36 0.00 0.00 0.00 175.10 175.44 3bud s PHE 84 N 1.02 3.16 -0.30 5.22 0.08 -0.17 -1.46 117.98 125.52 3bud s PHE 84 Ca -0.01 -0.87 -0.16 0.00 0.12 0.00 0.00 56.93 56.01 3bud s PHE 84 Cb -0.15 -2.28 -0.02 0.00 -0.57 0.00 0.00 43.02 40.00 3bud s PHE 84 CO -0.04 -0.55 0.40 0.08 -0.10 0.00 0.00 175.22 175.02 3bud s VAL 85 N 1.53 5.14 -0.44 -0.44 1.01 0.49 -0.91 120.40 126.78 3bud s VAL 85 Ca 0.03 0.41 -0.02 0.00 0.00 0.00 0.00 61.98 62.41 3bud s VAL 85 Cb -0.17 -3.79 0.12 0.00 0.00 0.00 0.00 36.38 32.54 3bud s VAL 85 CO 0.03 0.02 0.22 -0.69 0.00 0.00 0.00 175.10 174.69 3bud s VAL 86 N 2.13 3.22 0.30 2.92 1.01 0.05 -0.72 120.40 129.31 3bud s VAL 86 Ca 0.15 -2.25 -0.29 0.00 0.00 0.00 0.00 61.98 59.59 3bud s VAL 86 Cb -0.16 -3.21 -0.10 0.00 0.00 0.00 0.00 36.38 32.91 3bud s VAL 86 CO 0.11 -0.71 1.35 -2.84 0.00 0.00 0.00 175.10 173.00 3bud s PRO 87 N 0.90 4.33 0.22 2.72 0.02 -1.26 -0.43 135.00 141.50 3bud s PRO 87 Ca 0.10 2.23 -0.14 0.00 0.02 0.00 0.00 61.00 63.21 3bud s PRO 87 Cb -0.22 -3.09 0.01 0.00 0.02 0.00 0.00 34.50 31.21 3bud s PRO 87 CO -0.04 -0.26 0.47 -3.38 -0.33 0.00 0.00 177.00 173.45 3bud s HIS 88 N -0.70 0.20 -0.17 6.54 -3.43 -0.80 -1.68 115.29 115.26 3bud s HIS 88 Ca 0.53 -0.56 -0.04 0.00 -0.80 0.00 0.00 55.06 54.18 3bud s HIS 88 Cb -0.40 0.23 0.08 0.00 -1.43 0.00 0.00 32.58 31.06 3bud s HIS 88 CO 0.49 -0.93 0.26 0.45 -2.00 0.00 0.00 174.74 173.01 3bud s SER 89 N -2.96 0.64 -0.46 7.38 0.15 -1.26 -3.92 113.70 113.26 3bud s SER 89 Ca 0.17 0.31 -0.27 0.00 0.70 0.00 0.00 55.95 56.86 3bud s SER 89 Cb -0.00 0.66 0.03 0.00 -1.71 0.00 0.00 66.02 64.99 3bud s SER 89 CO 0.04 -0.27 1.00 -2.28 1.20 0.00 0.00 173.24 172.92 3bud s HIS 90 N 2.41 2.89 -0.38 3.44 2.46 -0.46 -4.76 115.29 120.90 3bud s HIS 90 Ca 0.04 0.51 -0.04 0.00 0.47 0.00 0.00 55.06 56.04 3bud s HIS 90 Cb -0.14 -4.13 0.08 0.00 -0.13 0.00 0.00 32.58 28.27 3bud s HIS 90 CO -0.10 -1.15 0.16 -0.80 -2.47 0.00 0.00 174.74 170.37 3bud s ASN 91 N 2.32 5.24 -0.15 9.88 0.01 -1.26 -0.49 114.94 130.49 3bud s ASN 91 Ca 0.41 -1.69 -0.29 0.00 -0.71 0.00 0.00 52.86 50.58 3bud s ASN 91 Cb -0.09 -1.83 -0.02 0.00 0.41 0.00 0.00 41.25 39.72 3bud s ASN 91 CO 0.28 -0.46 1.27 -1.81 -1.51 0.00 0.00 177.10 174.87 3bud s ASP 92 N 1.72 6.94 -0.86 -1.22 1.01 -1.26 -4.88 116.67 118.11 3bud s ASP 92 Ca 0.03 1.72 -0.16 0.00 0.71 0.00 0.00 52.55 54.85 3bud s ASP 92 Cb -0.22 -2.54 -0.11 0.00 1.01 0.00 0.00 42.92 41.06 3bud s ASP 92 CO -0.02 -0.76 2.01 -2.65 0.21 0.00 0.00 175.17 173.96 3bud n PRO 93 N 6.54 1.78 0.00 8.23 -0.02 -1.26 -4.58 135.00 145.69 3bud n PRO 93 Ca 0.14 -1.75 0.00 0.00 -2.02 0.00 0.00 63.50 59.87 3bud n PRO 93 Cb 0.45 -2.78 0.00 0.00 -0.02 0.00 0.00 33.50 31.15 3bud n PRO 93 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3bud n GLY 94 N 4.24 1.70 0.00 -1.23 0.00 -1.26 -4.53 105.19 104.11 3bud n GLY 94 Ca 0.48 -1.42 0.00 0.00 0.00 0.00 0.00 46.02 45.08 3bud n GLY 94 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 173.32 175.19 3bud n TRP 95 N 2.67 0.00 0.10 1.61 -0.00 -1.26 -4.70 117.44 115.85 3bud n TRP 95 Ca 0.00 0.00 0.06 0.00 -0.00 0.00 0.00 57.50 57.56 3bud n TRP 95 Cb 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 31.31 31.30 3bud n TRP 95 CO 0.00 0.00 0.00 0.82 -0.00 0.00 0.00 177.69 178.51 3bud h ILE 96 N 0.00 0.27 -3.08 5.87 1.08 -1.94 -0.48 117.51 119.23 3bud h ILE 96 Ca 0.00 -1.49 -0.40 0.00 -0.39 0.00 0.00 64.86 62.58 3bud h ILE 96 Cb 0.00 1.85 -0.14 0.00 -3.07 0.00 0.00 36.82 35.45 3bud h ILE 96 CO 0.00 0.16 -0.71 -1.10 -0.69 0.00 0.00 178.15 175.81 3bud s GLN 97 N -3.15 1.26 0.96 2.37 -1.52 -1.26 -4.83 119.66 113.49 3bud s GLN 97 Ca 0.00 -1.58 -0.12 0.00 -1.95 0.00 0.00 55.36 51.72 3bud s GLN 97 Cb 0.08 -0.89 0.16 0.00 -0.22 0.00 0.00 33.01 32.15 3bud s GLN 97 CO 0.78 0.09 1.09 0.95 -0.25 0.00 0.00 175.29 177.95 3bud s THR 98 N -3.16 2.37 0.15 -0.19 -4.23 -1.26 -4.11 115.64 105.21 3bud s THR 98 Ca 0.22 0.12 -0.22 0.00 -1.18 0.00 0.00 61.69 60.63 3bud s THR 98 Cb 0.02 -2.56 0.04 0.00 1.34 0.00 0.00 72.50 71.34 3bud s THR 98 CO 0.05 -0.16 1.63 0.15 -0.54 0.00 0.00 174.62 175.76 3bud h PHE 99 N -1.78 -0.63 -0.60 3.99 3.04 -1.90 -1.22 116.94 117.85 3bud h PHE 99 Ca -0.52 0.04 -0.06 0.00 3.98 0.00 0.00 57.97 61.41 3bud h PHE 99 Cb 1.30 0.32 -0.03 0.00 2.56 0.00 0.00 35.95 40.11 3bud h PHE 99 CO 0.36 -0.31 0.15 1.49 -2.02 0.00 0.00 178.31 177.98 3bud h GLU 100 N -0.23 0.92 -0.02 1.11 4.57 -1.97 -0.53 114.58 118.44 3bud h GLU 100 Ca 0.15 -0.20 -0.00 0.00 -1.18 0.00 0.00 59.36 58.13 3bud h GLU 100 Cb 0.46 -0.13 -0.00 0.00 -0.16 0.00 0.00 28.75 28.91 3bud h GLU 100 CO -0.41 0.82 0.01 0.93 -1.18 0.00 0.00 179.01 179.18 3bud h GLU 101 N 0.89 0.03 -0.74 1.92 5.08 -1.85 -0.60 114.58 119.31 3bud h GLU 101 Ca 0.19 -0.00 0.02 0.00 -1.00 0.00 0.00 59.36 58.57 3bud h GLU 101 Cb 0.31 -0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.52 3bud h GLU 101 CO -0.00 0.14 0.48 1.88 -1.00 0.00 0.00 179.01 180.51 3bud h TYR 102 N -0.09 0.91 -0.19 4.33 0.05 -1.15 -0.86 116.97 119.96 3bud h TYR 102 Ca 0.01 0.02 0.02 0.00 0.05 0.00 0.00 58.73 58.83 3bud h TYR 102 Cb 0.12 -0.30 -0.02 0.00 1.01 0.00 0.00 36.73 37.54 3bud h TYR 102 CO -0.04 0.55 0.07 -0.92 -1.05 0.00 0.00 178.16 176.77 3bud h TYR 103 N 0.96 0.13 -0.32 4.88 3.20 -0.78 0.24 116.97 125.28 3bud h TYR 103 Ca 0.28 0.01 -0.05 0.00 3.14 0.00 0.00 58.73 62.12 3bud h TYR 103 Cb -0.06 -0.03 -0.01 0.00 1.54 0.00 0.00 36.73 38.17 3bud h TYR 103 CO -0.03 0.07 0.02 1.96 -1.64 0.00 0.00 178.16 178.53 3bud h GLN 104 N 0.17 0.56 0.09 1.82 1.08 -0.93 -0.41 115.11 117.49 3bud h GLN 104 Ca 0.08 -0.17 -0.28 0.00 -1.45 0.00 0.00 58.65 56.83 3bud h GLN 104 Cb 0.05 -0.05 -0.01 0.00 -0.05 0.00 0.00 27.48 27.41 3bud h GLN 104 CO -0.08 0.68 -1.37 1.25 -0.95 0.00 0.00 178.83 178.36 3bud h HIS 105 N 0.37 0.36 0.00 2.96 2.76 -1.06 -3.44 115.15 117.10 3bud h HIS 105 Ca 0.09 -0.27 0.00 0.00 -2.20 0.00 0.00 60.37 58.00 3bud h HIS 105 Cb 0.42 -0.01 0.00 0.00 1.55 0.00 0.00 27.41 29.36 3bud h HIS 105 CO 0.03 1.26 0.00 -0.25 -1.30 0.00 0.00 177.93 177.68 3bud n ASP 106 N -3.43 0.72 -0.14 3.26 8.00 0.69 -4.83 116.55 120.82 3bud n ASP 106 Ca -0.11 0.20 -0.07 0.00 0.71 0.00 0.00 54.79 55.52 3bud n ASP 106 Cb 1.02 -0.14 0.09 0.00 -0.02 0.00 0.00 41.12 42.07 3bud n ASP 106 CO 0.00 0.00 0.00 0.74 -0.39 0.00 0.00 177.20 177.55 3bud h THR 107 N 0.00 1.26 -0.41 -3.53 2.02 -1.09 -1.61 112.91 109.55 3bud h THR 107 Ca 0.00 -1.18 -0.03 0.00 0.77 0.00 0.00 66.41 65.98 3bud h THR 107 Cb 0.00 0.97 -0.02 0.00 -1.74 0.00 0.00 68.15 67.36 3bud h THR 107 CO 0.00 0.41 0.14 0.07 0.37 0.00 0.00 175.52 176.52 3bud h LYS 108 N 0.81 0.59 -0.24 6.66 2.10 -1.30 -1.09 116.57 124.10 3bud h LYS 108 Ca 0.14 -0.08 -0.10 0.00 -2.00 0.00 0.00 60.65 58.61 3bud h LYS 108 Cb 0.59 -0.11 -0.00 0.00 -0.90 0.00 0.00 32.23 31.81 3bud h LYS 108 CO 0.04 0.51 -0.22 0.45 -2.00 0.00 0.00 179.45 178.22 3bud h HIS 109 N 0.58 0.69 -0.17 0.07 3.86 -1.66 -1.25 115.15 117.26 3bud h HIS 109 Ca 0.14 -0.20 0.05 0.00 -1.16 0.00 0.00 60.37 59.20 3bud h HIS 109 Cb 0.15 -0.15 -0.05 0.00 1.06 0.00 0.00 27.41 28.43 3bud h HIS 109 CO 0.01 0.90 -0.14 0.82 0.86 0.00 0.00 177.93 180.38 3bud h ILE 110 N 0.28 0.61 -0.51 2.45 2.04 -1.04 0.47 117.51 121.81 3bud h ILE 110 Ca 0.04 0.00 -0.11 0.00 1.00 0.00 0.00 64.86 65.79 3bud h ILE 110 Cb 0.77 0.61 -0.02 0.00 -0.74 0.00 0.00 36.82 37.45 3bud h ILE 110 CO 0.06 0.00 -0.11 -0.07 0.00 0.00 0.00 178.15 178.03 3bud h LEU 111 N -0.14 0.98 -0.32 1.44 3.38 -1.20 0.17 115.31 119.62 3bud h LEU 111 Ca 0.11 -0.35 -0.01 0.00 0.09 0.00 0.00 57.88 57.71 3bud h LEU 111 Cb 0.30 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.77 3bud h LEU 111 CO -0.26 1.11 0.16 0.28 0.09 0.00 0.00 178.44 179.82 3bud h SER 112 N 0.84 0.41 0.88 -0.43 0.02 -1.04 -0.93 113.55 113.30 3bud h SER 112 Ca 0.13 -0.11 -0.13 0.00 -0.84 0.00 0.00 61.79 60.85 3bud h SER 112 Cb 0.67 -0.10 -0.02 0.00 0.14 0.00 0.00 62.40 63.08 3bud h SER 112 CO 0.05 0.40 -0.61 0.78 -1.14 0.00 0.00 176.83 176.31 3bud h ASN 113 N 0.39 0.00 -0.53 3.07 2.35 -0.83 -2.49 115.58 117.54 3bud h ASN 113 Ca 0.11 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.85 3bud h ASN 113 Cb 0.09 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 38.44 3bud h ASN 113 CO -0.02 0.61 0.31 0.00 -1.65 0.00 0.00 177.43 176.68 3bud h ALA 114 N 1.39 0.68 0.04 -0.83 0.00 -0.44 -0.04 119.26 120.06 3bud h ALA 114 Ca -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.83 3bud h ALA 114 Cb 1.21 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.78 3bud h ALA 114 CO 0.08 0.19 -0.05 1.25 0.00 0.00 0.00 179.25 180.72 3bud h LEU 115 N 0.72 -0.13 0.42 0.00 5.85 -0.95 -0.37 115.31 120.85 3bud h LEU 115 Ca 0.19 0.02 -0.02 0.00 0.84 0.00 0.00 57.88 58.90 3bud h LEU 115 Cb 0.02 0.05 0.00 0.00 0.37 0.00 0.00 40.66 41.10 3bud h LEU 115 CO -0.03 -0.07 -0.20 -0.09 -0.34 0.00 0.00 178.44 177.70 3bud h ARG 116 N -0.10 -0.54 -0.42 1.25 2.43 -1.31 -1.07 114.38 114.62 3bud h ARG 116 Ca 0.01 0.04 -0.03 0.00 -0.81 0.00 0.00 59.98 59.18 3bud h ARG 116 Cb 0.11 0.12 -0.02 0.00 -0.42 0.00 0.00 29.97 29.76 3bud h ARG 116 CO -0.02 -0.34 0.13 1.25 -1.51 0.00 0.00 179.97 179.48 3bud h HIS 117 N -0.61 0.67 -0.54 2.20 2.76 -0.96 -0.76 115.15 117.90 3bud h HIS 117 Ca -0.06 -0.07 -0.07 0.00 -2.20 0.00 0.00 60.37 57.97 3bud h HIS 117 Cb 0.46 -0.19 -0.02 0.00 1.55 0.00 0.00 27.41 29.20 3bud h HIS 117 CO -0.04 0.61 0.05 -0.07 -1.30 0.00 0.00 177.93 177.19 3bud h LEU 118 N 0.53 0.89 -0.57 0.26 3.38 -1.11 -1.15 115.31 117.55 3bud h LEU 118 Ca 0.14 -0.28 0.09 0.00 0.09 0.00 0.00 57.88 57.92 3bud h LEU 118 Cb 0.25 -0.24 -0.07 0.00 0.09 0.00 0.00 40.66 40.69 3bud h LEU 118 CO -0.01 0.95 0.18 -0.74 0.09 0.00 0.00 178.44 178.91 3bud h HIS 119 N 0.81 0.30 0.00 1.13 2.76 -0.92 -2.94 115.15 116.29 3bud h HIS 119 Ca 0.16 0.03 0.00 0.00 -2.20 0.00 0.00 60.37 58.36 3bud h HIS 119 Cb 0.46 -0.05 0.00 0.00 1.55 0.00 0.00 27.41 29.37 3bud h HIS 119 CO 0.03 0.06 -0.17 -0.25 -1.30 0.00 0.00 177.93 176.30 3bud n ASP 120 N -5.04 0.66 -3.62 3.26 8.00 -0.31 -4.48 116.55 115.02 3bud n ASP 120 Ca 0.08 0.42 -0.28 0.00 0.71 0.00 0.00 54.79 55.71 3bud n ASP 120 Cb 0.27 -0.49 -0.12 0.00 -0.02 0.00 0.00 41.12 40.76 3bud n ASP 120 CO 0.00 0.00 0.00 0.20 -0.39 0.00 0.00 177.20 177.01 3bud s ASN 121 N -4.18 3.12 0.63 -2.24 0.01 -0.46 -5.01 114.94 106.80 3bud s ASN 121 Ca 0.10 -2.93 0.36 0.00 -0.71 0.00 0.00 52.86 49.68 3bud s ASN 121 Cb 0.14 -0.89 2.05 0.00 0.41 0.00 0.00 41.25 42.96 3bud s ASN 121 CO 0.62 -0.21 2.27 -0.65 -1.51 0.00 0.00 177.10 177.62 3bud h PRO 122 N 6.19 0.00 0.00 -0.60 0.11 -1.79 -1.31 132.00 134.61 3bud h PRO 122 Ca 0.11 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.22 3bud h PRO 122 Cb 0.90 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.01 3bud h PRO 122 CO 0.46 0.00 -0.69 0.93 -0.21 0.00 0.00 178.00 178.50 3bud h GLU 123 N 0.00 0.00 -6.98 1.05 4.39 -1.95 -3.47 114.58 107.62 3bud h GLU 123 Ca 0.01 0.00 -0.52 0.00 0.34 0.00 0.00 59.36 59.19 3bud h GLU 123 Cb 0.10 0.00 0.08 0.00 -0.10 0.00 0.00 28.75 28.83 3bud h GLU 123 CO -0.00 0.00 0.55 1.41 -1.16 0.00 0.00 179.01 179.81 3bud s MET 124 N -3.26 3.80 0.23 2.33 1.75 -0.50 -4.67 119.30 118.99 3bud s MET 124 Ca 0.04 1.98 0.05 0.00 -1.25 0.00 0.00 55.69 56.51 3bud s MET 124 Cb 0.11 -2.56 -0.05 0.00 2.84 0.00 0.00 34.83 35.17 3bud s MET 124 CO 0.74 -0.58 -0.03 0.15 -0.65 0.00 0.00 175.02 174.65 3bud s LYS 125 N -2.49 1.36 -0.28 4.11 -0.14 -1.26 -4.81 119.74 116.23 3bud s LYS 125 Ca 0.61 -1.68 -0.20 0.00 -1.36 0.00 0.00 55.97 53.34 3bud s LYS 125 Cb -0.34 -0.78 0.10 0.00 -1.68 0.00 0.00 37.83 35.14 3bud s LYS 125 CO 0.42 -0.03 0.86 0.12 -0.76 0.00 0.00 175.35 175.96 3bud s PHE 126 N -3.28 -0.73 0.09 3.18 5.36 -0.55 -4.38 117.98 117.66 3bud s PHE 126 Ca 0.27 1.59 0.06 0.00 -0.96 0.00 0.00 56.93 57.89 3bud s PHE 126 Cb 0.05 0.41 -0.04 0.00 -0.34 0.00 0.00 43.02 43.10 3bud s PHE 126 CO 0.09 -0.36 -0.04 0.96 -1.46 0.00 0.00 175.22 174.41 3bud s ILE 127 N 0.91 3.77 -0.03 3.12 -4.36 -0.68 -1.34 121.20 122.59 3bud s ILE 127 Ca -0.04 -1.08 0.01 0.00 -0.26 0.00 0.00 60.65 59.28 3bud s ILE 127 Cb -0.05 -2.78 0.02 0.00 1.25 0.00 0.00 42.46 40.90 3bud s ILE 127 CO -0.10 0.13 -0.04 0.86 0.24 0.00 0.00 174.94 176.03 3bud s TRP 128 N -1.26 0.61 -0.21 1.37 -0.11 -0.27 -4.38 118.94 114.69 3bud s TRP 128 Ca 0.24 -0.14 -0.02 0.00 1.22 0.00 0.00 56.10 57.40 3bud s TRP 128 Cb -0.11 -0.56 -0.12 0.00 -1.50 0.00 0.00 33.47 31.18 3bud s TRP 128 CO 0.16 -0.15 -0.20 0.00 -4.62 0.00 0.00 176.95 172.14 3bud n ALA 129 N 3.91 1.58 -3.07 5.86 0.00 -1.26 -0.86 120.51 126.67 3bud n ALA 129 Ca -0.24 -0.86 -0.44 0.00 0.00 0.00 0.00 53.44 51.89 3bud n ALA 129 Cb 0.52 0.08 -0.04 0.00 0.00 0.00 0.00 19.45 20.00 3bud n ALA 129 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 3bud s GLU 130 N -2.40 3.08 0.39 0.00 8.01 -1.26 -3.96 118.70 122.55 3bud s GLU 130 Ca -0.28 -1.28 0.19 0.00 0.01 0.00 0.00 54.97 53.61 3bud s GLU 130 Cb 0.08 -4.28 0.74 0.00 -4.31 0.00 0.00 34.13 26.36 3bud s GLU 130 CO 0.44 -1.59 1.76 0.82 0.01 0.00 0.00 175.26 176.71 3bud h ILE 131 N 5.91 0.88 -0.51 -1.63 1.08 -1.18 -2.76 117.51 119.30 3bud h ILE 131 Ca -0.27 -1.43 0.10 0.00 -0.39 0.00 0.00 64.86 62.87 3bud h ILE 131 Cb 1.08 1.87 -0.09 0.00 -3.07 0.00 0.00 36.82 36.61 3bud h ILE 131 CO 1.11 0.35 -0.07 0.77 -0.69 0.00 0.00 178.15 179.62 3bud h SER 132 N 0.00 -0.35 -0.36 1.72 4.64 -1.53 0.31 113.55 117.98 3bud h SER 132 Ca -0.00 0.14 -0.07 0.00 -0.47 0.00 0.00 61.79 61.38 3bud h SER 132 Cb 0.84 0.27 -0.01 0.00 -0.31 0.00 0.00 62.40 63.19 3bud h SER 132 CO 0.05 -0.13 -0.05 1.88 -0.87 0.00 0.00 176.83 177.70 3bud h TYR 133 N 0.05 0.75 -0.60 4.77 0.05 -1.78 -2.61 116.97 117.59 3bud h TYR 133 Ca 0.25 -0.15 -0.03 0.00 0.05 0.00 0.00 58.73 58.85 3bud h TYR 133 Cb 0.39 -0.19 -0.03 0.00 1.01 0.00 0.00 36.73 37.91 3bud h TYR 133 CO -0.38 0.81 0.25 0.35 -1.05 0.00 0.00 178.16 178.15 3bud h PHE 134 N 0.47 0.91 -0.59 4.88 3.57 -1.08 -1.14 116.94 123.97 3bud h PHE 134 Ca 0.10 -0.06 -0.04 0.00 3.53 0.00 0.00 57.97 61.49 3bud h PHE 134 Cb 0.55 -0.27 -0.03 0.00 2.79 0.00 0.00 35.95 38.99 3bud h PHE 134 CO 0.05 0.72 0.22 0.00 -2.23 0.00 0.00 178.31 177.06 3bud h ALA 135 N 1.10 0.76 -0.77 2.41 0.00 -0.45 0.15 119.26 122.45 3bud h ALA 135 Ca 0.20 -0.18 0.05 0.00 0.00 0.00 0.00 54.91 54.99 3bud h ALA 135 Cb 0.18 -0.23 -0.06 0.00 0.00 0.00 0.00 17.79 17.69 3bud h ALA 135 CO -0.02 0.40 0.47 -0.09 0.00 0.00 0.00 179.25 180.01 3bud h ARG 136 N 0.81 0.85 0.11 0.00 9.65 -1.17 -1.94 114.38 122.69 3bud h ARG 136 Ca 0.19 -0.05 -0.01 0.00 -1.10 0.00 0.00 59.98 59.02 3bud h ARG 136 Cb 0.23 -0.19 0.00 0.00 -1.39 0.00 0.00 29.97 28.62 3bud h ARG 136 CO -0.01 0.56 -0.05 0.35 2.80 0.00 0.00 179.97 183.62 3bud h PHE 137 N 0.88 -0.13 -0.90 2.20 3.57 -0.89 -3.25 116.94 118.42 3bud h PHE 137 Ca 0.33 -0.00 0.12 0.00 3.53 0.00 0.00 57.97 61.95 3bud h PHE 137 Cb 0.13 0.04 -0.08 0.00 2.79 0.00 0.00 35.95 38.83 3bud h PHE 137 CO -0.05 0.35 0.52 -0.92 -2.23 0.00 0.00 178.31 175.98 3bud h TYR 138 N -0.71 0.93 0.00 0.41 5.03 -0.61 -1.48 116.97 120.55 3bud h TYR 138 Ca -0.01 0.03 -0.05 0.00 2.58 0.00 0.00 58.73 61.28 3bud h TYR 138 Cb 0.54 -0.28 -0.01 0.00 1.55 0.00 0.00 36.73 38.53 3bud h TYR 138 CO 0.09 0.33 -0.22 0.45 -1.32 0.00 0.00 178.16 177.50 3bud h HIS 139 N 0.81 0.00 -0.00 -3.82 3.86 -1.44 -2.00 115.15 112.56 3bud h HIS 139 Ca 0.46 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.67 3bud h HIS 139 Cb 0.51 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.98 3bud h HIS 139 CO -0.05 0.22 -0.02 -0.25 0.86 0.00 0.00 177.93 178.69 3bud n ASP 140 N -3.34 0.07 -4.78 2.45 9.92 -0.57 -4.91 116.55 115.39 3bud n ASP 140 Ca 0.00 -0.28 -0.38 0.00 -0.53 0.00 0.00 54.79 53.61 3bud n ASP 140 Cb 0.44 -0.23 -0.06 0.00 -0.64 0.00 0.00 41.12 40.63 3bud n ASP 140 CO 0.00 0.00 0.00 -0.76 0.13 0.00 0.00 177.20 176.57 3bud s LEU 141 N -2.51 4.42 0.77 0.64 1.43 -0.75 -5.07 118.68 117.62 3bud s LEU 141 Ca 0.30 1.82 -0.11 0.00 -1.03 0.00 0.00 54.13 55.11 3bud s LEU 141 Cb 0.20 -3.86 0.06 0.00 0.03 0.00 0.00 46.19 42.63 3bud s LEU 141 CO 0.46 0.01 1.10 -0.83 0.23 0.00 0.00 176.35 177.31 3bud s GLY 142 N -1.50 1.74 0.35 -3.19 0.00 -1.26 -4.79 107.32 98.67 3bud s GLY 142 Ca 0.47 0.34 0.07 0.00 0.00 0.00 0.00 44.72 45.60 3bud s GLY 142 CO 0.26 0.70 1.91 -2.09 0.00 0.00 0.00 173.10 173.87 3bud h GLU 143 N -1.07 0.74 -0.28 2.90 4.57 -1.97 -0.43 114.58 119.03 3bud h GLU 143 Ca -0.44 -0.04 0.00 0.00 -1.18 0.00 0.00 59.36 57.70 3bud h GLU 143 Cb 1.24 -0.17 -0.01 0.00 -0.16 0.00 0.00 28.75 29.65 3bud h GLU 143 CO 0.51 0.49 0.18 -0.91 -1.18 0.00 0.00 179.01 178.09 3bud h ASN 144 N 0.76 0.33 -0.28 1.04 2.35 -2.00 -1.55 115.58 116.23 3bud h ASN 144 Ca 0.39 -0.03 -0.14 0.00 -0.55 0.00 0.00 56.30 55.97 3bud h ASN 144 Cb 0.48 -0.08 -0.01 0.00 0.05 0.00 0.00 38.32 38.75 3bud h ASN 144 CO -0.16 0.26 -0.32 0.11 -1.65 0.00 0.00 177.43 175.68 3bud h LYS 145 N 0.37 0.80 -0.69 0.81 1.79 -1.72 -2.08 116.57 115.84 3bud h LYS 145 Ca 0.10 -0.37 0.05 0.00 -2.18 0.00 0.00 60.65 58.24 3bud h LYS 145 Cb -0.01 -0.01 -0.05 0.00 -1.58 0.00 0.00 32.23 30.58 3bud h LYS 145 CO -0.02 1.00 0.41 0.87 -1.08 0.00 0.00 179.45 180.63 3bud h LYS 146 N 0.67 0.75 -0.45 3.15 1.57 -0.88 0.84 116.57 122.23 3bud h LYS 146 Ca 0.07 -0.05 -0.07 0.00 -1.87 0.00 0.00 60.65 58.73 3bud h LYS 146 Cb 0.86 -0.17 -0.02 0.00 0.08 0.00 0.00 32.23 32.99 3bud h LYS 146 CO 0.08 0.50 -0.00 -0.07 -0.57 0.00 0.00 179.45 179.38 3bud h LEU 147 N 0.77 0.78 -1.08 2.94 3.38 -1.08 -0.30 115.31 120.74 3bud h LEU 147 Ca 0.30 -0.31 0.04 0.00 0.09 0.00 0.00 57.88 58.00 3bud h LEU 147 Cb 0.12 -0.21 -0.06 0.00 0.09 0.00 0.00 40.66 40.60 3bud h LEU 147 CO -0.15 0.90 0.62 1.56 0.09 0.00 0.00 178.44 181.46 3bud h GLN 148 N 0.65 1.15 -0.25 1.13 4.20 -0.90 -1.35 115.11 119.73 3bud h GLN 148 Ca 0.13 -0.07 -0.04 0.00 0.06 0.00 0.00 58.65 58.73 3bud h GLN 148 Cb 0.50 -0.26 -0.01 0.00 0.30 0.00 0.00 27.48 28.01 3bud h GLN 148 CO 0.02 0.76 -0.00 1.98 -0.67 0.00 0.00 178.83 180.92 3bud h MET 149 N 1.18 0.45 -0.54 1.46 4.05 -0.46 -2.43 114.93 118.64 3bud h MET 149 Ca 0.38 -0.14 -0.01 0.00 -0.28 0.00 0.00 59.70 59.65 3bud h MET 149 Cb 0.04 -0.04 -0.03 0.00 -0.80 0.00 0.00 31.60 30.77 3bud h MET 149 CO -0.12 0.62 0.30 0.87 0.23 0.00 0.00 176.91 178.81 3bud h LYS 150 N 0.22 0.73 -0.21 0.39 1.57 -0.76 -2.31 116.57 116.20 3bud h LYS 150 Ca 0.07 -0.07 -0.03 0.00 -1.87 0.00 0.00 60.65 58.75 3bud h LYS 150 Cb 0.42 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.57 3bud h LYS 150 CO 0.01 0.53 0.02 1.03 -0.57 0.00 0.00 179.45 180.48 3bud h SER 151 N 0.74 0.35 0.98 0.86 0.87 -1.07 0.52 113.55 116.80 3bud h SER 151 Ca 0.19 -0.28 0.00 0.00 -1.23 0.00 0.00 61.79 60.47 3bud h SER 151 Cb 0.01 -0.09 0.00 0.00 -0.44 0.00 0.00 62.40 61.88 3bud h SER 151 CO -0.03 0.55 0.00 0.16 -0.53 0.00 0.00 176.83 176.98 3bud h ILE 152 N 0.15 0.00 0.02 2.23 3.07 -1.19 -0.34 117.51 121.45 3bud h ILE 152 Ca 0.06 -0.46 -0.04 0.00 1.55 0.00 0.00 64.86 65.98 3bud h ILE 152 Cb 0.36 1.41 0.00 0.00 -0.27 0.00 0.00 36.82 38.32 3bud h ILE 152 CO 0.01 0.00 -0.17 0.58 -1.05 0.00 0.00 178.15 177.52 3bud h VAL 153 N 0.00 1.72 -0.78 0.16 2.07 -1.24 -1.13 116.25 117.05 3bud h VAL 153 Ca 0.00 -2.36 0.14 0.00 0.82 0.00 0.00 66.70 65.30 3bud h VAL 153 Cb 0.49 3.31 -0.09 0.00 -1.52 0.00 0.00 31.29 33.48 3bud h VAL 153 CO 0.00 0.61 0.34 0.50 0.02 0.00 0.00 177.57 179.03 3bud h LYS 154 N -0.92 0.47 0.00 1.57 3.64 -0.71 -1.57 116.57 119.05 3bud h LYS 154 Ca -0.04 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.32 3bud h LYS 154 Cb 1.10 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 32.81 3bud h LYS 154 CO 0.01 0.31 0.00 0.27 -2.27 0.00 0.00 179.45 177.77 3bud n ASN 155 N -4.97 0.00 0.00 4.20 0.23 -0.15 -4.92 115.26 109.65 3bud n ASN 155 Ca 0.15 -0.23 0.00 0.00 -0.53 0.00 0.00 54.58 53.97 3bud n ASN 155 Cb 0.42 -0.24 0.00 0.00 -2.08 0.00 0.00 39.78 37.89 3bud n ASN 155 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 3bud n GLY 156 N 0.93 0.77 0.16 4.83 0.00 -0.59 -4.94 105.19 106.35 3bud n GLY 156 Ca 0.14 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.02 3bud n GLY 156 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 3bud h GLN 157 N 3.58 0.48 -4.93 1.61 4.20 -1.59 -3.41 115.11 115.06 3bud h GLN 157 Ca 0.00 -0.31 -0.64 0.00 0.06 0.00 0.00 58.65 57.76 3bud h GLN 157 Cb 0.00 0.04 -0.20 0.00 0.30 0.00 0.00 27.48 27.62 3bud h GLN 157 CO 0.00 0.91 -0.58 -1.17 -0.67 0.00 0.00 178.83 177.32 3bud s LEU 158 N -8.88 3.70 -0.08 1.46 2.96 -0.51 -1.49 118.68 115.85 3bud s LEU 158 Ca -0.13 -0.12 0.04 0.00 -0.22 0.00 0.00 54.13 53.70 3bud s LEU 158 Cb 0.06 -2.01 0.00 0.00 0.50 0.00 0.00 46.19 44.74 3bud s LEU 158 CO 0.79 -0.04 -0.20 -0.70 -1.32 0.00 0.00 176.35 174.89 3bud s GLU 159 N 1.65 2.45 0.04 1.98 2.12 -0.45 -4.31 118.70 122.17 3bud s GLU 159 Ca 0.07 -0.71 -0.24 0.00 0.36 0.00 0.00 54.97 54.44 3bud s GLU 159 Cb -0.15 -1.93 -0.06 0.00 0.26 0.00 0.00 34.13 32.25 3bud s GLU 159 CO 0.07 0.16 0.74 -0.06 -0.54 0.00 0.00 175.26 175.63 3bud s PHE 160 N 0.35 3.73 -0.11 5.30 0.08 -1.26 -1.12 117.98 124.96 3bud s PHE 160 Ca -0.14 1.44 0.01 0.00 0.12 0.00 0.00 56.93 58.36 3bud s PHE 160 Cb -0.16 -2.79 -0.02 0.00 -0.57 0.00 0.00 43.02 39.48 3bud s PHE 160 CO 0.06 0.29 -0.14 0.14 -0.10 0.00 0.00 175.22 175.47 3bud s VAL 161 N -0.11 3.01 0.00 -0.44 -7.23 -0.04 -4.68 120.40 110.91 3bud s VAL 161 Ca 0.37 -0.70 0.00 0.00 -1.81 0.00 0.00 61.98 59.85 3bud s VAL 161 Cb -0.20 -2.23 0.00 0.00 0.56 0.00 0.00 36.38 34.50 3bud s VAL 161 CO 0.22 0.54 0.00 0.41 -0.31 0.00 0.00 175.10 175.97 3bud n THR 162 N 3.17 0.00 -1.22 5.32 -1.04 0.17 -4.24 114.28 116.44 3bud n THR 162 Ca -0.18 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.83 3bud n THR 162 Cb 0.53 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.04 3bud n THR 162 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3bud n GLY 163 N 0.00 0.38 3.84 3.41 0.00 -1.25 -4.65 105.19 106.92 3bud n GLY 163 Ca 0.00 -1.05 -0.32 0.00 0.00 0.00 0.00 46.02 44.66 3bud n GLY 163 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3bud s GLY 164 N -3.00 1.84 0.38 -0.02 0.00 -1.26 -1.45 107.32 103.81 3bud s GLY 164 Ca 0.00 0.11 0.15 0.00 0.00 0.00 0.00 44.72 44.98 3bud s GLY 164 CO 0.00 0.40 1.78 -0.25 0.00 0.00 0.00 173.10 175.03 3bud h TRP 165 N -0.00 0.75 -4.37 1.90 -0.00 -1.56 -1.47 115.95 111.20 3bud h TRP 165 Ca -0.45 0.02 -0.40 0.00 -0.00 0.00 0.00 58.89 58.07 3bud h TRP 165 Cb 1.20 -0.22 -0.10 0.00 -0.00 0.00 0.00 29.16 30.03 3bud h TRP 165 CO 0.63 0.11 -0.39 1.33 -0.00 0.00 0.00 178.44 180.12 3bud n VAL 166 N -4.65 0.00 -3.51 2.65 0.24 -1.26 -1.66 118.33 110.14 3bud n VAL 166 Ca 0.24 -2.02 -0.42 0.00 -2.04 0.00 0.00 64.34 60.10 3bud n VAL 166 Cb 0.78 1.00 -0.06 0.00 -1.47 0.00 0.00 33.84 34.08 3bud n VAL 166 CO 0.00 0.00 0.00 -0.32 -2.14 0.00 0.00 176.83 174.37 3bud s MET 167 N -3.12 2.92 0.57 7.34 1.75 -1.26 -4.87 119.30 122.62 3bud s MET 167 Ca 0.33 -2.22 -0.18 0.00 -1.25 0.00 0.00 55.69 52.37 3bud s MET 167 Cb 0.02 -4.07 -0.04 0.00 2.84 0.00 0.00 34.83 33.57 3bud s MET 167 CO 0.23 -1.23 1.12 -1.25 -0.65 0.00 0.00 175.02 173.24 3bud s PRO 168 N 0.57 3.24 0.40 4.11 0.04 -1.26 -3.16 135.00 138.93 3bud s PRO 168 Ca 0.13 1.53 -0.24 0.00 0.04 0.00 0.00 61.00 62.46 3bud s PRO 168 Cb -0.19 -2.00 -0.12 0.00 0.04 0.00 0.00 34.50 32.23 3bud s PRO 168 CO -0.04 -0.92 0.88 -3.47 0.04 0.00 0.00 177.00 173.49 3bud n ASP 169 N -1.58 0.67 -0.34 6.66 2.03 0.11 -4.65 116.55 119.46 3bud n ASP 169 Ca 0.11 1.02 0.06 0.00 0.52 0.00 0.00 54.79 56.50 3bud n ASP 169 Cb 0.51 -1.28 0.01 0.00 -0.72 0.00 0.00 41.12 39.65 3bud n ASP 169 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 3bud n GLU 170 N 0.33 1.60 -0.10 -0.67 1.02 -1.26 -4.42 120.64 117.14 3bud n GLU 170 Ca 0.10 -0.84 -0.17 0.00 -0.02 0.00 0.00 57.16 56.23 3bud n GLU 170 Cb 0.38 -1.17 -0.07 0.00 -0.02 0.00 0.00 31.44 30.55 3bud n GLU 170 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3bud n ALA 171 N 0.06 0.79 0.09 0.62 0.00 -1.26 -4.58 120.51 116.24 3bud n ALA 171 Ca 0.06 -0.64 0.06 0.00 0.00 0.00 0.00 53.44 52.91 3bud n ALA 171 Cb 0.27 -0.18 -0.01 0.00 0.00 0.00 0.00 19.45 19.53 3bud n ALA 171 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.50 176.59 3bud h ASN 172 N -1.00 0.00 -3.64 0.00 2.35 -1.93 -3.41 115.58 107.95 3bud h ASN 172 Ca -0.28 0.00 -0.52 0.00 -0.55 0.00 0.00 56.30 54.94 3bud h ASN 172 Cb 1.12 0.00 0.06 0.00 0.05 0.00 0.00 38.32 39.54 3bud h ASN 172 CO -0.17 0.28 0.68 -0.94 -1.65 0.00 0.00 177.43 175.63 3bud s SER 173 N -5.75 6.76 0.24 5.81 1.04 -1.26 -4.76 113.70 115.77 3bud s SER 173 Ca -0.00 2.63 -0.30 0.00 0.48 0.00 0.00 55.95 58.76 3bud s SER 173 Cb 0.08 -2.63 -0.09 0.00 0.10 0.00 0.00 66.02 63.48 3bud s SER 173 CO 0.78 -0.58 1.02 -2.28 0.98 0.00 0.00 173.24 173.15 3bud s HIS 174 N -0.57 3.78 0.40 5.02 2.46 -1.26 -4.22 115.29 120.90 3bud s HIS 174 Ca 0.53 1.79 0.17 0.00 0.47 0.00 0.00 55.06 58.03 3bud s HIS 174 Cb -0.40 -3.13 1.06 0.00 -0.13 0.00 0.00 32.58 29.99 3bud s HIS 174 CO 0.47 -0.05 1.80 0.11 -2.47 0.00 0.00 174.74 174.60 3bud h TRP 175 N 4.26 0.66 -0.90 3.88 5.08 -0.92 -0.22 115.95 127.78 3bud h TRP 175 Ca -0.45 0.02 -0.01 0.00 1.08 0.00 0.00 58.89 59.53 3bud h TRP 175 Cb 1.21 -0.19 -0.04 0.00 -3.00 0.00 0.00 29.16 27.13 3bud h TRP 175 CO 0.61 0.11 0.52 0.00 -1.28 0.00 0.00 178.44 178.40 3bud h ARG 176 N 0.43 1.24 0.00 0.12 3.08 -1.92 -0.39 114.38 116.95 3bud h ARG 176 Ca 0.55 -0.13 -0.20 0.00 0.07 0.00 0.00 59.98 60.28 3bud h ARG 176 Cb 1.35 -0.25 -0.01 0.00 0.08 0.00 0.00 29.97 31.14 3bud h ARG 176 CO -0.26 0.89 -0.89 -0.91 -1.07 0.00 0.00 179.97 177.73 3bud h ASN 177 N 1.25 0.26 -0.40 7.04 2.35 -1.48 -0.11 115.58 124.50 3bud h ASN 177 Ca 0.32 -0.22 0.00 0.00 -0.55 0.00 0.00 56.30 55.86 3bud h ASN 177 Cb -0.02 -0.08 -0.02 0.00 0.05 0.00 0.00 38.32 38.25 3bud h ASN 177 CO -0.06 1.02 0.26 0.58 -1.65 0.00 0.00 177.43 177.59 3bud h VAL 178 N 0.11 1.11 -0.58 2.81 2.07 -0.94 -0.79 116.25 120.03 3bud h VAL 178 Ca -0.05 -0.21 -0.03 0.00 0.82 0.00 0.00 66.70 67.24 3bud h VAL 178 Cb 1.52 0.53 -0.03 0.00 -1.52 0.00 0.00 31.29 31.79 3bud h VAL 178 CO 0.14 0.11 0.25 0.25 0.02 0.00 0.00 177.57 178.33 3bud h LEU 179 N 0.54 0.78 -0.24 2.57 5.85 -1.00 -1.94 115.31 121.88 3bud h LEU 179 Ca 0.15 -0.16 0.04 0.00 0.84 0.00 0.00 57.88 58.75 3bud h LEU 179 Cb -0.05 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 40.74 3bud h LEU 179 CO -0.03 0.72 -0.03 0.25 -0.34 0.00 0.00 178.44 179.02 3bud h LEU 180 N 0.79 -0.15 -0.61 2.25 5.85 -0.66 0.05 115.31 122.83 3bud h LEU 180 Ca 0.19 0.06 -0.15 0.00 0.84 0.00 0.00 57.88 58.83 3bud h LEU 180 Cb 0.17 0.12 -0.01 0.00 0.37 0.00 0.00 40.66 41.31 3bud h LEU 180 CO -0.02 -0.05 -0.53 0.06 -0.34 0.00 0.00 178.44 177.56 3bud h GLN 181 N 0.04 0.45 -0.31 1.25 -0.00 -1.10 -0.00 115.11 115.42 3bud h GLN 181 Ca 0.11 -0.27 -0.01 0.00 -0.00 0.00 0.00 58.65 58.48 3bud h GLN 181 Cb 0.16 0.03 -0.01 0.00 -0.00 0.00 0.00 27.48 27.65 3bud h GLN 181 CO -0.21 0.87 0.17 1.25 -0.00 0.00 0.00 178.83 180.91 3bud h LEU 182 N 0.35 0.39 -0.75 0.06 5.85 -1.02 -1.56 115.31 118.63 3bud h LEU 182 Ca 0.01 -0.09 -0.04 0.00 0.84 0.00 0.00 57.88 58.60 3bud h LEU 182 Cb 1.05 -0.10 -0.03 0.00 0.37 0.00 0.00 40.66 41.95 3bud h LEU 182 CO 0.09 0.37 0.30 0.74 -0.34 0.00 0.00 178.44 179.60 3bud h THR 183 N 0.39 1.25 -0.36 1.05 2.02 -0.73 -0.28 112.91 116.25 3bud h THR 183 Ca 0.11 -0.80 0.01 0.00 0.77 0.00 0.00 66.41 66.50 3bud h THR 183 Cb 0.06 0.38 -0.02 0.00 -1.74 0.00 0.00 68.15 66.83 3bud h THR 183 CO -0.02 0.32 0.23 -0.08 0.37 0.00 0.00 175.52 176.34 3bud h GLU 184 N 1.08 0.46 -0.16 6.66 4.57 -0.68 0.15 114.58 126.65 3bud h GLU 184 Ca 0.25 -0.03 -0.07 0.00 -1.18 0.00 0.00 59.36 58.34 3bud h GLU 184 Cb 0.21 -0.10 -0.00 0.00 -0.16 0.00 0.00 28.75 28.70 3bud h GLU 184 CO -0.02 0.30 -0.15 0.78 -1.18 0.00 0.00 179.01 178.74 3bud h GLY 185 N 0.47 0.42 1.74 1.92 0.00 -1.27 -2.87 103.07 103.48 3bud h GLY 185 Ca 0.13 -0.43 -0.14 0.00 0.00 0.00 0.00 47.33 46.90 3bud h GLY 185 CO -0.04 0.39 -0.55 1.46 0.00 0.00 0.00 176.54 177.80 3bud h GLN 186 N 0.03 0.28 -0.50 4.80 4.20 0.12 -0.54 115.11 123.50 3bud h GLN 186 Ca 0.03 -0.17 -0.05 0.00 0.06 0.00 0.00 58.65 58.51 3bud h GLN 186 Cb 0.68 0.02 -0.02 0.00 0.30 0.00 0.00 27.48 28.46 3bud h GLN 186 CO 0.04 0.75 0.11 1.15 -0.67 0.00 0.00 178.83 180.22 3bud h THR 187 N 0.21 1.24 -0.11 -0.54 2.02 -0.77 0.67 112.91 115.64 3bud h THR 187 Ca 0.00 -0.86 0.02 0.00 0.77 0.00 0.00 66.41 66.35 3bud h THR 187 Cb 1.03 0.85 -0.02 0.00 -1.74 0.00 0.00 68.15 68.27 3bud h THR 187 CO 0.09 0.31 -0.05 -0.25 0.37 0.00 0.00 175.52 175.99 3bud h TRP 188 N 0.68 -0.11 -0.78 3.16 7.01 -1.30 -2.05 115.95 122.57 3bud h TRP 188 Ca 0.15 0.01 0.03 0.00 2.11 0.00 0.00 58.89 61.19 3bud h TRP 188 Cb 0.34 0.06 -0.05 0.00 -2.10 0.00 0.00 29.16 27.42 3bud h TRP 188 CO 0.02 -0.08 0.50 -0.07 -2.79 0.00 0.00 178.44 176.02 3bud h LEU 189 N -0.04 0.83 -0.45 0.65 3.38 -0.85 -1.09 115.31 117.74 3bud h LEU 189 Ca 0.06 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.01 3bud h LEU 189 Cb 0.12 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.66 3bud h LEU 189 CO -0.13 0.58 0.24 0.50 0.09 0.00 0.00 178.44 179.72 3bud h LYS 190 N 0.98 0.64 -0.28 1.13 3.64 -0.71 0.94 116.57 122.91 3bud h LYS 190 Ca 0.30 -0.08 -0.06 0.00 -1.27 0.00 0.00 60.65 59.54 3bud h LYS 190 Cb -0.02 -0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 31.67 3bud h LYS 190 CO -0.10 0.52 -0.06 0.37 -2.27 0.00 0.00 179.45 177.91 3bud h GLN 191 N 0.59 0.54 0.00 1.90 4.15 -1.03 -2.85 115.11 118.40 3bud h GLN 191 Ca 0.16 -0.20 -0.24 0.00 0.77 0.00 0.00 58.65 59.14 3bud h GLN 191 Cb 0.08 -0.03 -0.05 0.00 0.21 0.00 0.00 27.48 27.69 3bud h GLN 191 CO -0.02 0.73 -2.14 1.19 -1.93 0.00 0.00 178.83 176.66 3bud n PHE 192 N -4.52 0.00 0.36 3.99 3.72 -0.44 -4.55 117.46 116.01 3bud n PHE 192 Ca -0.03 0.00 0.04 0.00 -0.05 0.00 0.00 57.45 57.41 3bud n PHE 192 Cb 0.30 -0.76 -0.01 0.00 -0.94 0.00 0.00 39.48 38.06 3bud n PHE 192 CO 0.00 0.00 0.00 -1.33 -0.05 0.00 0.00 176.76 175.38 3bud n MET 193 N -2.53 2.87 -3.96 -1.08 2.81 0.19 -4.98 117.12 110.44 3bud n MET 193 Ca -0.22 -0.38 -0.29 0.00 -1.81 0.00 0.00 57.70 54.99 3bud n MET 193 Cb 0.93 -0.97 0.01 0.00 -0.71 0.00 0.00 33.22 32.47 3bud n MET 193 CO 0.00 0.00 0.00 -1.71 1.51 0.00 0.00 175.97 175.77 3bud n ASN 194 N -0.55 -3.16 -3.88 7.83 5.15 -0.40 -4.86 115.26 115.39 3bud n ASN 194 Ca 0.03 -0.87 -0.11 0.00 -0.60 0.00 0.00 54.58 53.02 3bud n ASN 194 Cb 0.15 -3.53 -0.10 0.00 -0.53 0.00 0.00 39.78 35.77 3bud n ASN 194 CO 0.00 0.00 0.00 0.68 1.40 0.00 0.00 177.26 179.34 3bud s VAL 195 N -3.46 0.08 -0.23 3.44 -7.23 -1.19 -4.98 120.40 106.82 3bud s VAL 195 Ca 0.47 -0.64 -0.01 0.00 -1.81 0.00 0.00 61.98 59.99 3bud s VAL 195 Cb -0.24 -0.39 0.06 0.00 0.56 0.00 0.00 36.38 36.38 3bud s VAL 195 CO 0.86 -0.35 -0.01 -0.89 -0.31 0.00 0.00 175.10 174.40 3bud s THR 196 N -1.23 1.14 0.28 5.32 2.01 -1.26 -3.39 115.64 118.50 3bud s THR 196 Ca -0.13 -1.04 -0.30 0.00 0.31 0.00 0.00 61.69 60.53 3bud s THR 196 Cb -0.07 -1.54 -0.13 0.00 0.01 0.00 0.00 72.50 70.77 3bud s THR 196 CO 0.01 -0.20 1.44 -2.65 -0.69 0.00 0.00 174.62 172.53 3bud n PRO 197 N 4.81 2.26 -0.02 4.92 -0.02 -1.26 -4.91 135.00 140.78 3bud n PRO 197 Ca -0.10 0.80 0.04 0.00 -2.02 0.00 0.00 63.50 62.22 3bud n PRO 197 Cb 0.45 -2.48 0.04 0.00 -0.02 0.00 0.00 33.50 31.49 3bud n PRO 197 CO 0.00 0.00 0.00 0.25 1.98 0.00 0.00 175.50 177.73 3bud n THR 198 N 1.64 0.12 -5.15 3.45 -2.24 -1.26 -4.76 114.28 106.08 3bud n THR 198 Ca 0.09 -0.56 -0.32 0.00 -2.27 0.00 0.00 64.05 60.99 3bud n THR 198 Cb 0.34 1.08 -0.16 0.00 -2.10 0.00 0.00 70.33 69.50 3bud n THR 198 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3bud s ALA 199 N -0.70 2.30 0.02 6.98 0.00 -1.26 -0.40 121.76 128.70 3bud s ALA 199 Ca 0.10 -1.02 0.02 0.00 0.00 0.00 0.00 51.96 51.06 3bud s ALA 199 Cb 0.07 -0.78 -0.04 0.00 0.00 0.00 0.00 23.12 22.37 3bud s ALA 199 CO 0.10 0.43 -0.01 0.45 0.00 0.00 0.00 175.76 176.73 3bud s SER 200 N -0.23 5.01 -0.22 0.00 0.15 -0.32 -0.66 113.70 117.44 3bud s SER 200 Ca -0.01 -0.07 -0.01 0.00 0.70 0.00 0.00 55.95 56.56 3bud s SER 200 Cb -0.13 -1.26 0.06 0.00 -1.71 0.00 0.00 66.02 62.97 3bud s SER 200 CO 0.03 0.26 -0.02 0.86 1.20 0.00 0.00 173.24 175.57 3bud s TRP 201 N -1.12 1.82 -0.53 3.44 -0.11 -1.26 -0.49 118.94 120.69 3bud s TRP 201 Ca 0.20 -1.38 0.05 0.00 1.22 0.00 0.00 56.10 56.20 3bud s TRP 201 Cb -0.11 -1.35 0.19 0.00 -1.50 0.00 0.00 33.47 30.70 3bud s TRP 201 CO 0.11 -0.71 0.45 0.00 -4.62 0.00 0.00 176.95 172.19 3bud n ALA 202 N 4.83 3.11 0.83 5.86 0.00 -0.32 -4.83 120.51 129.99 3bud n ALA 202 Ca -0.11 -3.77 0.12 0.00 0.00 0.00 0.00 53.44 49.69 3bud n ALA 202 Cb 0.45 -0.86 0.31 0.00 0.00 0.00 0.00 19.45 19.35 3bud n ALA 202 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.50 177.94 3bud n ILE 203 N 2.19 0.17 0.00 0.00 -5.35 -1.26 -3.05 119.36 112.05 3bud n ILE 203 Ca 0.26 -0.11 0.00 0.00 -0.27 0.00 0.00 62.75 62.62 3bud n ILE 203 Cb 0.44 -0.09 0.00 0.00 -1.74 0.00 0.00 39.64 38.24 3bud n ILE 203 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3bud n ALA 204 N -1.63 1.79 -1.66 -1.28 0.00 -1.26 -4.34 120.51 112.13 3bud n ALA 204 Ca 0.05 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 53.10 3bud n ALA 204 Cb 0.38 0.11 0.03 0.00 0.00 0.00 0.00 19.45 19.97 3bud n ALA 204 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 3bud n PRO 205 N -1.54 1.43 -2.63 0.00 -0.02 -1.26 -4.84 135.00 126.13 3bud n PRO 205 Ca 0.00 0.52 -0.43 0.00 -2.02 0.00 0.00 63.50 61.57 3bud n PRO 205 Cb 0.22 -2.28 0.00 0.00 -0.02 0.00 0.00 33.50 31.42 3bud n PRO 205 CO 0.00 0.00 0.00 1.19 1.98 0.00 0.00 175.50 178.67 3bud n PHE 206 N -0.91 4.25 0.00 6.00 3.72 -1.26 -4.43 117.46 124.83 3bud n PHE 206 Ca 0.10 -3.10 0.00 0.00 -0.05 0.00 0.00 57.45 54.41 3bud n PHE 206 Cb 0.43 -2.21 0.00 0.00 -0.94 0.00 0.00 39.48 36.76 3bud n PHE 206 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3bud n GLY 207 N 3.91 2.01 3.15 1.37 0.00 -1.05 -4.59 105.19 109.99 3bud n GLY 207 Ca 0.41 -1.83 -0.20 0.00 0.00 0.00 0.00 46.02 44.39 3bud n GLY 207 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3bud s HIS 208 N -2.73 1.26 -0.03 1.61 3.76 -1.06 -4.62 115.29 113.49 3bud s HIS 208 Ca 0.00 -0.35 0.04 0.00 -0.15 0.00 0.00 55.06 54.60 3bud s HIS 208 Cb 0.00 -0.75 -0.03 0.00 1.11 0.00 0.00 32.58 32.91 3bud s HIS 208 CO 0.00 0.04 -0.15 0.45 -0.85 0.00 0.00 174.74 174.23 3bud s SER 209 N -1.12 3.99 0.00 1.40 0.15 -1.26 -0.67 113.70 116.19 3bud s SER 209 Ca 0.02 -0.25 0.17 0.00 0.70 0.00 0.00 55.95 56.59 3bud s SER 209 Cb -0.08 -0.80 0.77 0.00 -1.71 0.00 0.00 66.02 64.20 3bud s SER 209 CO 0.01 0.32 1.52 -0.81 1.20 0.00 0.00 173.24 175.48 3bud n PRO 210 N 2.09 0.10 -0.08 5.44 -0.04 -1.26 -1.95 135.00 139.30 3bud n PRO 210 Ca -0.17 0.18 0.15 0.00 -0.04 0.00 0.00 63.50 63.62 3bud n PRO 210 Cb 0.52 -1.50 0.54 0.00 -0.04 0.00 0.00 33.50 33.03 3bud n PRO 210 CO 0.00 0.00 0.00 1.15 -0.04 0.00 0.00 175.50 176.61 3bud h THR 211 N 0.00 0.83 0.71 0.52 2.02 -1.95 -2.21 112.91 112.84 3bud h THR 211 Ca 0.00 -0.11 -0.03 0.00 0.77 0.00 0.00 66.41 67.04 3bud h THR 211 Cb 0.23 0.49 0.01 0.00 -1.74 0.00 0.00 68.15 67.14 3bud h THR 211 CO 0.00 0.06 -0.34 0.24 0.37 0.00 0.00 175.52 175.85 3bud h MET 212 N 0.32 -0.92 -0.50 6.66 2.86 -1.80 -1.65 114.93 119.90 3bud h MET 212 Ca 0.30 0.06 0.02 0.00 -2.06 0.00 0.00 59.70 58.02 3bud h MET 212 Cb 0.73 0.21 -0.03 0.00 0.06 0.00 0.00 31.60 32.57 3bud h MET 212 CO -0.07 -0.58 0.33 -1.00 1.06 0.00 0.00 176.91 176.65 3bud h PRO 213 N -1.14 0.57 0.04 -0.22 0.13 -1.74 0.11 132.00 129.75 3bud h PRO 213 Ca -0.10 -0.03 0.03 0.00 -0.87 0.00 0.00 66.00 65.03 3bud h PRO 213 Cb 0.76 -0.13 -0.05 0.00 0.13 0.00 0.00 31.00 31.70 3bud h PRO 213 CO 0.16 0.38 -0.41 -0.92 -0.23 0.00 0.00 178.00 176.98 3bud h TYR 214 N 0.59 -1.17 -0.27 1.56 3.20 -1.23 0.78 116.97 120.44 3bud h TYR 214 Ca 0.20 0.04 -0.04 0.00 3.14 0.00 0.00 58.73 62.06 3bud h TYR 214 Cb 0.06 0.51 -0.01 0.00 1.54 0.00 0.00 36.73 38.82 3bud h TYR 214 CO -0.00 -0.50 0.01 0.82 -1.64 0.00 0.00 178.16 176.86 3bud h ILE 215 N -0.59 1.25 -0.42 1.81 2.04 -0.93 -2.95 117.51 117.72 3bud h ILE 215 Ca 0.04 -0.88 -0.02 0.00 1.00 0.00 0.00 64.86 65.00 3bud h ILE 215 Cb 0.65 1.30 -0.02 0.00 -0.74 0.00 0.00 36.82 38.02 3bud h ILE 215 CO -0.29 0.28 0.18 -0.07 0.00 0.00 0.00 178.15 178.25 3bud h LEU 216 N 0.25 0.56 -1.54 1.44 3.38 -0.68 -2.25 115.31 116.47 3bud h LEU 216 Ca 0.08 -0.15 -0.04 0.00 0.09 0.00 0.00 57.88 57.85 3bud h LEU 216 Cb 0.39 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.99 3bud h LEU 216 CO 0.01 0.56 -0.12 -0.61 0.09 0.00 0.00 178.44 178.38 3bud h GLN 217 N 0.53 0.15 -0.20 1.13 -0.00 -0.88 0.26 115.11 116.09 3bud h GLN 217 Ca 0.14 -0.03 0.00 0.00 -0.00 0.00 0.00 58.65 58.76 3bud h GLN 217 Cb 0.17 -0.02 0.00 0.00 0.00 0.00 0.00 27.48 27.62 3bud h GLN 217 CO -0.01 0.28 0.00 1.63 0.00 0.00 0.00 178.83 180.72 3bud n LYS 218 N -4.32 1.56 -0.47 1.69 5.02 -0.99 -3.71 118.16 116.94 3bud n LYS 218 Ca -0.01 -0.86 0.06 0.00 -2.02 0.00 0.00 58.31 55.48 3bud n LYS 218 Cb 0.23 -1.26 0.13 0.00 -0.02 0.00 0.00 35.03 34.11 3bud n LYS 218 CO 0.00 0.00 0.00 0.43 -0.52 0.00 0.00 177.40 177.31 3bud n SER 219 N 0.15 1.63 0.00 4.39 7.64 -0.02 -1.86 113.62 125.55 3bud n SER 219 Ca 0.11 -3.05 0.00 0.00 1.01 0.00 0.00 58.87 56.94 3bud n SER 219 Cb 0.23 -0.41 0.00 0.00 -1.01 0.00 0.00 64.21 63.02 3bud n SER 219 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3bud n GLY 220 N -0.89 0.73 3.81 0.23 0.00 -1.12 -4.91 105.19 103.05 3bud n GLY 220 Ca 0.13 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.82 3bud n GLY 220 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3bud s PHE 221 N -2.75 3.15 0.00 1.61 0.40 -0.63 -4.79 117.98 114.97 3bud s PHE 221 Ca 0.00 1.53 0.00 0.00 -0.60 0.00 0.00 56.93 57.86 3bud s PHE 221 Cb 0.00 -2.95 0.00 0.00 0.51 0.00 0.00 43.02 40.58 3bud s PHE 221 CO 0.00 -0.72 0.00 1.63 0.70 0.00 0.00 175.22 176.83 3bud n LYS 222 N -1.44 0.78 -3.82 0.44 4.76 0.46 -4.58 118.16 114.77 3bud n LYS 222 Ca 0.08 0.00 -0.12 0.00 -2.87 0.00 0.00 58.31 55.40 3bud n LYS 222 Cb 0.53 -0.94 -0.10 0.00 -1.84 0.00 0.00 35.03 32.69 3bud n LYS 222 CO 0.00 0.00 0.00 -0.80 -1.37 0.00 0.00 177.40 175.23 3bud s ASN 223 N -1.84 -0.09 0.06 4.39 0.01 -1.06 -3.78 114.94 112.62 3bud s ASN 223 Ca 0.00 -0.03 -0.05 0.00 -0.71 0.00 0.00 52.86 52.08 3bud s ASN 223 Cb 0.00 0.28 -0.02 0.00 0.41 0.00 0.00 41.25 41.92 3bud s ASN 223 CO 0.00 -0.37 0.07 0.00 -1.51 0.00 0.00 177.10 175.29 3bud s MET 224 N -1.22 0.67 -0.03 -0.60 0.23 -0.17 -1.18 119.30 117.01 3bud s MET 224 Ca -0.13 -0.99 0.03 0.00 -1.03 0.00 0.00 55.69 53.58 3bud s MET 224 Cb -0.06 0.25 -0.00 0.00 -1.53 0.00 0.00 34.83 33.49 3bud s MET 224 CO 0.02 -0.17 -0.12 -1.17 -2.03 0.00 0.00 175.02 171.56 3bud s LEU 225 N -2.63 1.89 0.18 0.18 0.20 0.36 -0.38 118.68 118.47 3bud s LEU 225 Ca 0.02 -0.24 0.03 0.00 0.69 0.00 0.00 54.13 54.63 3bud s LEU 225 Cb 0.04 -0.69 -0.05 0.00 -0.43 0.00 0.00 46.19 45.06 3bud s LEU 225 CO -0.09 0.11 -0.04 0.27 -0.29 0.00 0.00 176.35 176.32 3bud s ILE 226 N 0.01 0.99 0.00 6.68 -4.36 -0.43 -1.17 121.20 122.92 3bud s ILE 226 Ca -0.01 -2.03 0.00 0.00 -0.26 0.00 0.00 60.65 58.35 3bud s ILE 226 Cb -0.08 -2.08 0.00 0.00 1.25 0.00 0.00 42.46 41.54 3bud s ILE 226 CO 0.01 -0.54 0.00 1.67 0.24 0.00 0.00 174.94 176.32 3bud n GLN 227 N -0.28 0.00 -2.90 0.37 -0.06 -1.17 -1.66 117.38 111.68 3bud n GLN 227 Ca -0.08 0.00 -0.44 0.00 -2.00 0.00 0.00 57.00 54.49 3bud n GLN 227 Cb 0.62 -0.37 -0.01 0.00 -4.06 0.00 0.00 30.24 26.43 3bud n GLN 227 CO 0.00 0.00 0.00 1.03 -0.20 0.00 0.00 177.06 177.89 3bud s ARG 228 N -1.50 3.98 0.23 3.69 0.52 -1.26 -4.77 118.95 119.85 3bud s ARG 228 Ca 0.00 -2.35 0.11 0.00 -0.52 0.00 0.00 55.73 52.97 3bud s ARG 228 Cb 0.00 -5.09 -0.05 0.00 0.52 0.00 0.00 34.95 30.33 3bud s ARG 228 CO 0.00 -1.83 -0.20 0.95 0.02 0.00 0.00 175.30 174.24 3bud s THR 229 N 2.11 2.25 0.06 0.02 -4.23 -1.26 -2.53 115.64 112.06 3bud s THR 229 Ca 0.42 -2.21 -0.38 0.00 -1.18 0.00 0.00 61.69 58.35 3bud s THR 229 Cb -0.02 -2.15 -0.18 0.00 1.34 0.00 0.00 72.50 71.49 3bud s THR 229 CO -0.01 -0.33 1.27 1.57 -0.54 0.00 0.00 174.62 176.57 3bud n HIS 230 N -0.21 1.28 -0.08 3.99 -0.00 -1.26 -4.75 115.22 114.18 3bud n HIS 230 Ca -0.09 0.75 0.24 0.00 0.46 0.00 0.00 57.72 59.09 3bud n HIS 230 Cb 0.58 -2.27 0.71 0.00 -0.12 0.00 0.00 29.99 28.90 3bud n HIS 230 CO 0.00 0.00 0.00 0.10 0.46 0.00 0.00 176.34 176.90 3bud h TYR 231 N 4.13 0.00 -0.18 1.57 -0.00 -1.79 -0.24 116.97 120.47 3bud h TYR 231 Ca -0.49 0.00 -0.15 0.00 -0.00 0.00 0.00 58.73 58.09 3bud h TYR 231 Cb 1.36 0.00 -0.01 0.00 -0.00 0.00 0.00 36.73 38.08 3bud h TYR 231 CO 0.59 0.00 -0.53 0.77 -0.00 0.00 0.00 178.16 178.99 3bud h SER 232 N 0.00 0.57 -0.19 0.10 0.02 -1.88 -2.36 113.55 109.82 3bud h SER 232 Ca 0.34 -0.30 -0.05 0.00 -0.84 0.00 0.00 61.79 60.94 3bud h SER 232 Cb 1.37 -0.16 -0.00 0.00 0.14 0.00 0.00 62.40 63.74 3bud h SER 232 CO -0.00 0.99 -0.09 0.58 -1.14 0.00 0.00 176.83 177.16 3bud h VAL 233 N 0.40 1.31 -0.49 2.27 2.07 -1.42 -1.18 116.25 119.21 3bud h VAL 233 Ca 0.01 -1.15 0.10 0.00 0.82 0.00 0.00 66.70 66.48 3bud h VAL 233 Cb 1.06 1.67 -0.09 0.00 -1.52 0.00 0.00 31.29 32.41 3bud h VAL 233 CO 0.10 0.35 -0.14 0.11 0.02 0.00 0.00 177.57 178.00 3bud h LYS 234 N 0.08 -0.02 -0.26 1.57 1.57 -1.33 0.35 116.57 118.54 3bud h LYS 234 Ca 0.04 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.82 3bud h LYS 234 Cb 0.58 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.88 3bud h LYS 234 CO 0.03 -0.01 0.15 -0.22 -0.57 0.00 0.00 179.45 178.83 3bud h LYS 235 N -0.02 0.35 -0.05 3.15 3.64 -1.26 -0.13 116.57 122.24 3bud h LYS 235 Ca 0.24 -0.03 -0.00 0.00 -1.27 0.00 0.00 60.65 59.58 3bud h LYS 235 Cb 0.38 -0.07 -0.00 0.00 -0.41 0.00 0.00 32.23 32.13 3bud h LYS 235 CO -0.52 0.28 0.02 1.49 -2.27 0.00 0.00 179.45 178.45 3bud h GLU 236 N 0.32 0.08 -0.42 1.90 4.57 -0.87 -1.94 114.58 118.21 3bud h GLU 236 Ca 0.09 -0.02 -0.12 0.00 -1.18 0.00 0.00 59.36 58.14 3bud h GLU 236 Cb 0.03 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 28.59 3bud h GLU 236 CO -0.02 0.25 -0.21 -0.07 -1.18 0.00 0.00 179.01 177.79 3bud h LEU 237 N -0.11 0.85 -0.71 1.64 3.38 -0.90 -2.89 115.31 116.57 3bud h LEU 237 Ca 0.02 -0.30 0.05 0.00 0.09 0.00 0.00 57.88 57.73 3bud h LEU 237 Cb 0.21 -0.23 -0.05 0.00 0.09 0.00 0.00 40.66 40.67 3bud h LEU 237 CO -0.00 1.03 0.42 0.00 0.09 0.00 0.00 178.44 179.99 3bud h ALA 238 N 1.03 0.95 -0.21 1.53 0.00 -0.88 0.20 119.26 121.87 3bud h ALA 238 Ca 0.10 -0.00 0.03 0.00 0.00 0.00 0.00 54.91 55.03 3bud h ALA 238 Cb 0.73 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 3bud h ALA 238 CO 0.06 0.15 0.14 1.96 0.00 0.00 0.00 179.25 181.56 3bud h GLN 239 N 0.80 0.18 -0.45 0.00 4.20 -1.14 -1.31 115.11 117.39 3bud h GLN 239 Ca 0.30 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 59.00 3bud h GLN 239 Cb 0.12 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 27.86 3bud h GLN 239 CO -0.15 0.12 0.00 1.04 -0.67 0.00 0.00 178.83 179.17 3bud n GLN 240 N -4.50 2.48 -4.01 1.46 1.13 -0.87 -4.96 117.38 108.12 3bud n GLN 240 Ca 0.01 -2.28 -0.27 0.00 -1.94 0.00 0.00 57.00 52.52 3bud n GLN 240 Cb 0.16 -1.47 -0.03 0.00 0.11 0.00 0.00 30.24 29.01 3bud n GLN 240 CO 0.00 0.00 0.00 0.54 -1.44 0.00 0.00 177.06 176.16 3bud n ARG 241 N 1.33 -2.69 -0.77 -1.09 1.74 -0.49 -4.90 116.66 109.80 3bud n ARG 241 Ca 0.19 0.34 -0.02 0.00 -0.77 0.00 0.00 57.85 57.58 3bud n ARG 241 Cb 0.56 -4.28 0.20 0.00 -1.02 0.00 0.00 32.46 27.92 3bud n ARG 241 CO 0.00 0.00 0.00 1.04 -1.52 0.00 0.00 177.63 177.15 3bud n GLN 242 N -4.44 1.81 0.22 5.56 6.02 0.58 -4.65 117.38 122.47 3bud n GLN 242 Ca -0.30 -3.20 0.12 0.00 -0.01 0.00 0.00 57.00 53.60 3bud n GLN 242 Cb 0.68 -1.78 0.17 0.00 1.02 0.00 0.00 30.24 30.33 3bud n GLN 242 CO 0.00 0.00 0.00 -0.07 -1.01 0.00 0.00 177.06 175.98 3bud h LEU 243 N 1.01 0.00 -8.75 1.08 3.38 -1.82 -3.41 115.31 106.79 3bud h LEU 243 Ca 0.18 0.00 -0.64 0.00 0.09 0.00 0.00 57.88 57.51 3bud h LEU 243 Cb 1.54 0.00 -0.24 0.00 0.09 0.00 0.00 40.66 42.05 3bud h LEU 243 CO 0.32 0.02 -0.71 -1.61 0.09 0.00 0.00 178.44 176.56 3bud s GLU 244 N -3.21 3.56 0.12 1.13 2.02 -1.26 -0.05 118.70 121.01 3bud s GLU 244 Ca 0.07 -0.59 -0.16 0.00 0.02 0.00 0.00 54.97 54.31 3bud s GLU 244 Cb 0.05 -2.80 0.04 0.00 0.10 0.00 0.00 34.13 31.52 3bud s GLU 244 CO 0.67 0.23 0.40 -0.59 0.02 0.00 0.00 175.26 176.00 3bud s PHE 245 N 0.36 -0.21 -0.61 1.61 -0.12 -0.41 -4.25 117.98 114.35 3bud s PHE 245 Ca -0.07 -0.08 -0.22 0.00 -0.05 0.00 0.00 56.93 56.51 3bud s PHE 245 Cb -0.15 0.26 0.07 0.00 -0.63 0.00 0.00 43.02 42.57 3bud s PHE 245 CO 0.04 -0.69 0.87 -0.51 -0.05 0.00 0.00 175.22 174.88 3bud s LEU 246 N -2.74 4.59 -0.54 -1.99 1.43 0.15 -0.03 118.68 119.56 3bud s LEU 246 Ca 0.02 -0.94 -0.25 0.00 -1.03 0.00 0.00 54.13 51.92 3bud s LEU 246 Cb 0.02 -2.48 0.04 0.00 0.03 0.00 0.00 46.19 43.80 3bud s LEU 246 CO -0.11 -1.27 1.00 0.86 0.23 0.00 0.00 176.35 177.06 3bud s TRP 247 N 3.60 2.77 0.28 0.29 -0.11 -0.24 -1.29 118.94 124.24 3bud s TRP 247 Ca 0.21 0.18 0.08 0.00 1.22 0.00 0.00 56.10 57.78 3bud s TRP 247 Cb -0.18 -4.17 -0.03 0.00 -1.50 0.00 0.00 33.47 27.59 3bud s TRP 247 CO 0.11 -1.36 0.20 -0.98 -4.62 0.00 0.00 176.95 170.30 3bud s ARG 248 N 4.16 2.77 0.51 5.86 1.70 -0.18 -1.35 118.95 132.42 3bud s ARG 248 Ca 0.35 -1.19 -0.21 0.00 -0.47 0.00 0.00 55.73 54.21 3bud s ARG 248 Cb -0.11 -2.47 -0.06 0.00 -0.57 0.00 0.00 34.95 31.74 3bud s ARG 248 CO 0.22 0.30 1.17 -0.65 -1.08 0.00 0.00 175.30 175.26 3bud s GLN 249 N -3.86 3.51 0.55 3.89 -1.52 -1.26 -4.28 119.66 116.68 3bud s GLN 249 Ca 0.35 1.76 0.25 0.00 -1.95 0.00 0.00 55.36 55.77 3bud s GLN 249 Cb -0.07 -2.22 1.48 0.00 -0.22 0.00 0.00 33.01 31.98 3bud s GLN 249 CO 0.25 -0.76 2.05 -0.84 -0.25 0.00 0.00 175.29 175.74 3bud h ILE 250 N 1.53 0.66 -0.11 1.08 3.07 -1.93 -1.46 117.51 120.34 3bud h ILE 250 Ca -0.50 0.00 0.00 0.00 1.55 0.00 0.00 64.86 65.91 3bud h ILE 250 Cb 1.26 0.81 0.00 0.00 -0.27 0.00 0.00 36.82 38.62 3bud h ILE 250 CO 0.58 0.00 0.00 -2.67 -1.05 0.00 0.00 178.15 175.01 3bud n TRP 251 N -4.15 0.12 -2.92 0.16 2.14 -1.26 -4.59 117.44 106.92 3bud n TRP 251 Ca 0.05 -0.06 -0.44 0.00 2.07 0.00 0.00 57.50 59.12 3bud n TRP 251 Cb 0.42 0.00 -0.04 0.00 -0.81 0.00 0.00 31.31 30.88 3bud n TRP 251 CO 0.00 0.00 0.00 0.34 2.07 0.00 0.00 177.69 180.10 3bud s ASP 252 N -1.85 6.27 0.15 -0.67 2.15 -0.55 -4.70 116.67 117.47 3bud s ASP 252 Ca 0.34 -1.30 -0.09 0.00 0.43 0.00 0.00 52.55 51.93 3bud s ASP 252 Cb 0.20 -2.39 -0.01 0.00 -0.30 0.00 0.00 42.92 40.43 3bud s ASP 252 CO 0.31 -1.30 1.47 -1.13 -0.17 0.00 0.00 175.17 174.35 3bud h ASN 253 N 9.34 0.91 0.57 -0.34 -1.24 -1.87 -3.31 115.58 119.63 3bud h ASN 253 Ca -0.20 -0.44 -0.28 0.00 0.71 0.00 0.00 56.30 56.08 3bud h ASN 253 Cb 1.06 -0.26 -0.00 0.00 0.73 0.00 0.00 38.32 39.85 3bud h ASN 253 CO 1.15 1.22 -1.35 0.50 -1.29 0.00 0.00 177.43 177.66 3bud h LYS 254 N 0.67 0.25 0.00 6.67 3.64 -1.98 -3.43 116.57 122.39 3bud h LYS 254 Ca 0.04 -0.43 0.00 0.00 -1.27 0.00 0.00 60.65 58.99 3bud h LYS 254 Cb 1.04 0.16 0.00 0.00 -0.41 0.00 0.00 32.23 33.02 3bud h LYS 254 CO 0.10 1.16 0.00 0.41 -2.27 0.00 0.00 179.45 178.85 3bud n GLY 255 N 1.58 0.94 0.26 5.01 0.00 -1.25 -5.00 105.19 106.74 3bud n GLY 255 Ca -0.11 0.00 0.17 0.00 0.00 0.00 0.00 46.02 46.08 3bud n GLY 255 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 3bud h ASP 256 N 0.00 0.00 0.41 1.61 3.32 -1.93 -1.97 116.42 117.85 3bud h ASP 256 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 3bud h ASP 256 Cb 0.00 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 3bud h ASP 256 CO 0.00 0.00 -0.09 0.35 -1.72 0.00 0.00 179.24 177.78 3bud n THR 257 N -2.94 0.00 -1.69 0.35 -2.24 -1.26 -4.96 114.28 101.54 3bud n THR 257 Ca 0.00 -0.05 -0.44 0.00 -2.27 0.00 0.00 64.05 61.30 3bud n THR 257 Cb 0.25 -0.18 -0.02 0.00 -2.10 0.00 0.00 70.33 68.28 3bud n THR 257 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3bud n ALA 258 N -1.04 1.47 -3.66 6.98 0.00 -0.74 -4.71 120.51 118.81 3bud n ALA 258 Ca 0.14 0.40 -0.22 0.00 0.00 0.00 0.00 53.44 53.76 3bud n ALA 258 Cb 0.27 -2.32 -0.17 0.00 0.00 0.00 0.00 19.45 17.23 3bud n ALA 258 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.50 176.33 3bud s LEU 259 N -0.05 1.24 0.19 0.00 2.96 -0.46 -4.89 118.68 117.66 3bud s LEU 259 Ca 0.67 -0.17 -0.32 0.00 -0.22 0.00 0.00 54.13 54.09 3bud s LEU 259 Cb -0.61 -0.56 -0.12 0.00 0.50 0.00 0.00 46.19 45.40 3bud s LEU 259 CO 0.49 -0.07 1.72 0.33 -1.32 0.00 0.00 176.35 177.50 3bud n PHE 260 N 4.31 2.68 -4.53 5.38 7.35 -1.25 -1.08 117.46 130.32 3bud n PHE 260 Ca -0.20 0.04 -0.23 0.00 -0.76 0.00 0.00 57.45 56.31 3bud n PHE 260 Cb 0.51 -2.67 -0.16 0.00 0.35 0.00 0.00 39.48 37.51 3bud n PHE 260 CO 0.00 0.00 0.00 0.99 -0.76 0.00 0.00 176.76 176.99 3bud s THR 261 N 1.34 1.00 -0.24 -2.13 2.01 0.96 -1.00 115.64 117.59 3bud s THR 261 Ca 0.76 -0.47 -0.05 0.00 0.31 0.00 0.00 61.69 62.24 3bud s THR 261 Cb -0.52 -0.89 -0.01 0.00 0.01 0.00 0.00 72.50 71.08 3bud s THR 261 CO 0.34 0.31 0.01 -2.28 -0.69 0.00 0.00 174.62 172.31 3bud s HIS 262 N 0.24 3.03 -0.23 4.92 2.46 0.49 -1.29 115.29 124.91 3bud s HIS 262 Ca -0.05 -0.74 -0.12 0.00 0.47 0.00 0.00 55.06 54.63 3bud s HIS 262 Cb -0.11 -2.17 -0.05 0.00 -0.13 0.00 0.00 32.58 30.12 3bud s HIS 262 CO 0.01 -0.47 0.21 1.41 -2.47 0.00 0.00 174.74 173.43 3bud s MET 263 N 1.54 4.10 0.40 2.88 1.75 0.93 -1.31 119.30 129.59 3bud s MET 263 Ca 0.06 -0.16 -0.25 0.00 -1.25 0.00 0.00 55.69 54.09 3bud s MET 263 Cb -0.15 -3.53 -0.08 0.00 2.84 0.00 0.00 34.83 33.91 3bud s MET 263 CO -0.00 0.06 1.12 -1.64 -0.65 0.00 0.00 175.02 173.91 3bud s MET 264 N 1.06 4.07 0.15 4.11 -1.94 -0.66 -4.77 119.30 121.31 3bud s MET 264 Ca 0.10 1.71 0.23 0.00 -1.71 0.00 0.00 55.69 56.02 3bud s MET 264 Cb -0.14 -2.60 0.20 0.00 2.01 0.00 0.00 34.83 34.30 3bud s MET 264 CO 0.05 -0.27 1.21 -1.00 -0.01 0.00 0.00 175.02 174.99 3bud h PRO 265 N 2.53 0.00 0.00 2.03 0.13 -1.92 -3.46 132.00 131.32 3bud h PRO 265 Ca -0.49 0.00 -0.42 0.00 -0.87 0.00 0.00 66.00 64.23 3bud h PRO 265 Cb 1.23 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.33 3bud h PRO 265 CO 0.62 0.00 -0.20 1.19 -0.23 0.00 0.00 178.00 179.39 3bud n PHE 266 N -2.33 -0.87 0.19 1.56 3.72 -1.26 -4.80 117.46 113.67 3bud n PHE 266 Ca 0.02 -1.68 0.07 0.00 -0.05 0.00 0.00 57.45 55.80 3bud n PHE 266 Cb 0.48 -0.33 0.34 0.00 -0.94 0.00 0.00 39.48 39.03 3bud n PHE 266 CO 0.00 0.00 0.00 -0.92 -0.05 0.00 0.00 176.76 175.79 3bud h TYR 267 N 0.61 0.00 -3.90 1.38 3.20 -1.95 -3.46 116.97 112.85 3bud h TYR 267 Ca -0.25 0.00 -0.10 0.00 3.14 0.00 0.00 58.73 61.52 3bud h TYR 267 Cb 0.92 0.00 -0.13 0.00 1.54 0.00 0.00 36.73 39.06 3bud h TYR 267 CO 0.00 0.34 -0.38 0.45 -1.64 0.00 0.00 178.16 176.93 3bud s SER 268 N -6.37 0.11 0.00 -2.11 0.15 -1.26 -5.03 113.70 99.20 3bud s SER 268 Ca 0.01 -0.80 0.25 0.00 0.70 0.00 0.00 55.95 56.11 3bud s SER 268 Cb 0.10 0.37 0.93 0.00 -1.71 0.00 0.00 66.02 65.72 3bud s SER 268 CO 0.68 -0.79 1.67 0.00 1.20 0.00 0.00 173.24 175.99 3bud n TYR 269 N -0.12 0.09 -1.31 3.44 0.18 -1.26 -4.47 117.16 113.70 3bud n TYR 269 Ca -0.11 -0.04 -0.29 0.00 1.88 0.00 0.00 57.90 59.34 3bud n TYR 269 Cb 0.63 0.00 0.16 0.00 -0.38 0.00 0.00 39.34 39.75 3bud n TYR 269 CO 0.00 0.00 0.00 0.16 -2.08 0.00 0.00 176.86 174.94 3bud s ASP 270 N -1.82 2.98 0.13 9.48 1.47 -1.26 -4.58 116.67 123.07 3bud s ASP 270 Ca 0.36 1.10 -0.17 0.00 1.18 0.00 0.00 52.55 55.03 3bud s ASP 270 Cb 0.20 -1.74 -0.02 0.00 -0.34 0.00 0.00 42.92 41.02 3bud s ASP 270 CO 0.31 -2.90 1.69 0.40 0.68 0.00 0.00 175.17 175.35 3bud h ILE 271 N -1.73 1.18 -0.43 2.11 2.04 -1.88 -2.24 117.51 116.55 3bud h ILE 271 Ca -0.53 -0.52 0.13 0.00 1.00 0.00 0.00 64.86 64.94 3bud h ILE 271 Cb 1.33 0.84 -0.02 0.00 -0.74 0.00 0.00 36.82 38.23 3bud h ILE 271 CO 0.59 0.19 0.43 -0.65 0.00 0.00 0.00 178.15 178.72 3bud h PRO 272 N 0.45 0.00 -0.27 2.37 0.11 -1.87 -2.19 132.00 130.60 3bud h PRO 272 Ca 0.12 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 66.22 3bud h PRO 272 Cb 0.14 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.24 3bud h PRO 272 CO -0.01 0.00 0.00 0.72 -0.21 0.00 0.00 178.00 178.50 3bud n HIS 273 N -3.82 0.95 0.00 0.65 8.25 -0.87 -3.90 115.22 116.49 3bud n HIS 273 Ca 0.08 -0.95 0.00 0.00 -0.26 0.00 0.00 57.72 56.59 3bud n HIS 273 Cb 0.62 -0.33 0.00 0.00 1.12 0.00 0.00 29.99 31.40 3bud n HIS 273 CO 0.00 0.00 0.00 0.25 0.64 0.00 0.00 176.34 177.23 3bud n THR 274 N -0.59 0.00 0.15 1.59 -2.24 -0.83 -4.55 114.28 107.81 3bud n THR 274 Ca 0.22 -0.18 0.05 0.00 -2.27 0.00 0.00 64.05 61.88 3bud n THR 274 Cb 0.91 0.71 0.05 0.00 -2.10 0.00 0.00 70.33 69.89 3bud n THR 274 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3bud n GLY 276 N 1.21 -1.59 0.18 0.00 0.00 -1.26 -3.63 105.19 100.10 3bud n GLY 276 Ca 0.01 -1.16 0.14 0.00 0.00 0.00 0.00 46.02 45.01 3bud n GLY 276 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3bud h PRO 277 N 0.00 0.00 -4.48 1.61 0.13 -1.92 -3.42 132.00 123.92 3bud h PRO 277 Ca 0.00 0.00 -0.70 0.00 -0.87 0.00 0.00 66.00 64.43 3bud h PRO 277 Cb 0.00 0.00 -0.32 0.00 0.13 0.00 0.00 31.00 30.81 3bud h PRO 277 CO 0.00 0.00 -0.52 0.34 -0.23 0.00 0.00 178.00 177.59 3bud s ASP 278 N -4.82 5.36 0.41 1.44 -1.08 -1.26 -3.13 116.67 113.59 3bud s ASP 278 Ca 0.04 -1.84 0.14 0.00 -0.52 0.00 0.00 52.55 50.37 3bud s ASP 278 Cb 0.09 -1.88 0.86 0.00 -1.46 0.00 0.00 42.92 40.54 3bud s ASP 278 CO 0.46 -0.54 1.90 1.55 0.52 0.00 0.00 175.17 179.07 3bud h PRO 279 N 8.18 0.00 -0.69 4.34 0.13 -1.79 -1.29 132.00 140.88 3bud h PRO 279 Ca -0.17 0.00 0.04 0.00 -0.87 0.00 0.00 66.00 65.00 3bud h PRO 279 Cb 1.06 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.15 3bud h PRO 279 CO 0.72 0.28 0.45 -0.22 -0.23 0.00 0.00 178.00 179.01 3bud h LYS 280 N 0.00 0.78 0.02 0.86 3.64 -1.92 -0.17 116.57 119.78 3bud h LYS 280 Ca -0.00 -0.05 -0.03 0.00 -1.27 0.00 0.00 60.65 59.30 3bud h LYS 280 Cb 0.50 -0.18 0.00 0.00 -0.41 0.00 0.00 32.23 32.15 3bud h LYS 280 CO 0.04 0.52 -0.13 0.28 -2.27 0.00 0.00 179.45 177.88 3bud h VAL 281 N 0.81 1.72 -0.61 2.00 2.07 -1.72 -3.36 116.25 117.15 3bud h VAL 281 Ca 0.28 -2.27 0.02 0.00 0.82 0.00 0.00 66.70 65.55 3bud h VAL 281 Cb 0.10 3.25 -0.03 0.00 -1.52 0.00 0.00 31.29 33.09 3bud h VAL 281 CO -0.08 0.60 0.40 0.00 0.02 0.00 0.00 177.57 178.51 3bud n GLN 284 N -4.47 0.15 -0.08 0.00 6.02 -0.55 -2.01 117.38 116.43 3bud n GLN 284 Ca 0.04 0.19 0.07 0.00 -0.01 0.00 0.00 57.00 57.28 3bud n GLN 284 Cb 0.28 -1.50 0.11 0.00 1.02 0.00 0.00 30.24 30.15 3bud n GLN 284 CO 0.00 0.00 0.00 1.19 -1.01 0.00 0.00 177.06 177.24 3bud n PHE 285 N -1.31 0.09 -3.33 1.08 3.72 0.35 -4.16 117.46 113.89 3bud n PHE 285 Ca 0.05 -0.81 -0.46 0.00 -0.05 0.00 0.00 57.45 56.18 3bud n PHE 285 Cb 0.10 -0.13 -0.04 0.00 -0.94 0.00 0.00 39.48 38.47 3bud n PHE 285 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 176.76 177.05 3bud s ASP 286 N -2.14 6.39 0.00 4.37 -1.08 -0.85 -4.95 116.67 118.40 3bud s ASP 286 Ca 0.22 -2.17 0.26 0.00 -0.52 0.00 0.00 52.55 50.34 3bud s ASP 286 Cb 0.19 -2.20 1.44 0.00 -1.46 0.00 0.00 42.92 40.89 3bud s ASP 286 CO 0.03 -0.73 1.90 0.49 0.52 0.00 0.00 175.17 177.38 3bud n PHE 287 N 4.70 0.00 1.27 -5.34 3.72 -1.26 -1.86 117.46 118.69 3bud n PHE 287 Ca -0.02 0.00 0.13 0.00 -0.05 0.00 0.00 57.45 57.50 3bud n PHE 287 Cb 0.43 -0.15 0.67 0.00 -0.94 0.00 0.00 39.48 39.49 3bud n PHE 287 CO 0.00 0.00 0.00 1.17 -0.05 0.00 0.00 176.76 177.88 3bud n LYS 288 N -1.15 0.42 -1.18 -1.08 4.81 -1.26 -4.22 118.16 114.50 3bud n LYS 288 Ca 0.16 0.04 -0.21 0.00 -0.87 0.00 0.00 58.31 57.42 3bud n LYS 288 Cb 0.15 -1.50 0.16 0.00 0.02 0.00 0.00 35.03 33.86 3bud n LYS 288 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 3bud n ARG 289 N -1.25 2.27 0.00 1.64 1.74 -0.78 -4.50 116.66 115.78 3bud n ARG 289 Ca 0.13 -3.14 0.12 0.00 -0.77 0.00 0.00 57.85 54.19 3bud n ARG 289 Cb 0.19 -2.12 0.21 0.00 -1.02 0.00 0.00 32.46 29.72 3bud n ARG 289 CO 0.00 0.00 0.00 -1.33 -1.52 0.00 0.00 177.63 174.78 3bud n MET 290 N -1.09 0.92 0.00 5.56 2.81 -1.26 -4.23 117.12 119.83 3bud n MET 290 Ca 0.54 -0.65 0.00 0.00 -1.81 0.00 0.00 57.70 55.77 3bud n MET 290 Cb 1.34 -1.49 0.00 0.00 -0.71 0.00 0.00 33.22 32.36 3bud n MET 290 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 3bud n GLY 291 N 1.38 3.77 0.32 3.03 0.00 -1.22 -4.98 105.19 107.50 3bud n GLY 291 Ca 0.10 -0.77 0.21 0.00 0.00 0.00 0.00 46.02 45.56 3bud n GLY 291 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 3bud h SER 292 N 0.07 0.00 -0.26 1.61 4.64 -1.90 -0.63 113.55 117.08 3bud h SER 292 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3bud h SER 292 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 3bud h SER 292 CO 0.00 0.01 0.00 0.49 -0.87 0.00 0.00 176.83 176.46 3bud n PHE 293 N -3.25 0.33 -2.11 4.77 3.72 -1.26 -4.94 117.46 114.72 3bud n PHE 293 Ca -0.03 -0.17 -0.16 0.00 -0.05 0.00 0.00 57.45 57.05 3bud n PHE 293 Cb 0.10 0.00 -0.02 0.00 -0.94 0.00 0.00 39.48 38.62 3bud n PHE 293 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3bud n GLY 294 N 1.30 0.14 3.43 1.37 0.00 -0.24 -5.01 105.19 106.18 3bud n GLY 294 Ca 0.17 -0.24 -0.25 0.00 0.00 0.00 0.00 46.02 45.71 3bud n GLY 294 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3bud s LEU 295 N -4.31 2.50 0.28 0.99 1.43 -1.26 -5.05 118.68 113.25 3bud s LEU 295 Ca 0.00 -0.94 -0.13 0.00 -1.03 0.00 0.00 54.13 52.03 3bud s LEU 295 Cb 0.00 -1.10 0.01 0.00 0.03 0.00 0.00 46.19 45.12 3bud s LEU 295 CO 0.00 0.07 0.55 -0.94 0.23 0.00 0.00 176.35 176.26 3bud s SER 296 N -3.03 0.01 -0.28 2.29 1.04 -1.26 -3.43 113.70 109.03 3bud s SER 296 Ca 0.24 -0.96 -0.15 0.00 0.48 0.00 0.00 55.95 55.56 3bud s SER 296 Cb -0.06 0.64 -0.03 0.00 0.10 0.00 0.00 66.02 66.67 3bud s SER 296 CO 0.12 -1.25 0.38 0.00 0.98 0.00 0.00 173.24 173.47 3bud h PRO 298 N 8.21 0.00 -0.06 0.00 0.11 -1.98 -1.25 132.00 137.03 3bud h PRO 298 Ca -0.31 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.80 3bud h PRO 298 Cb 1.16 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.27 3bud h PRO 298 CO 0.65 0.01 0.00 0.91 -0.21 0.00 0.00 178.00 179.36 3bud n TRP 299 N -3.17 0.07 -0.98 0.65 8.01 -1.26 -4.91 117.44 115.86 3bud n TRP 299 Ca -0.02 -0.04 0.00 0.00 -1.31 0.00 0.00 57.50 56.13 3bud n TRP 299 Cb 0.13 0.00 0.00 0.00 -2.01 0.00 0.00 31.31 29.43 3bud n TRP 299 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.69 178.31 3bud n LYS 300 N -0.39 -0.26 -4.05 -0.99 5.02 -0.47 -5.00 118.16 112.01 3bud n LYS 300 Ca 0.14 0.07 -0.34 0.00 -2.02 0.00 0.00 58.31 56.16 3bud n LYS 300 Cb 0.16 -3.23 -0.15 0.00 -0.02 0.00 0.00 35.03 31.79 3bud n LYS 300 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3bud s VAL 301 N -2.19 2.44 0.65 -0.18 1.01 -1.26 -5.07 120.40 115.81 3bud s VAL 301 Ca 0.00 -0.88 -0.10 0.00 0.00 0.00 0.00 61.98 61.01 3bud s VAL 301 Cb 0.00 -2.09 0.00 0.00 0.00 0.00 0.00 36.38 34.29 3bud s VAL 301 CO 0.00 0.45 1.02 -2.16 0.00 0.00 0.00 175.10 174.41 3bud s PRO 302 N 1.33 3.04 0.69 2.72 0.04 -1.26 -4.54 135.00 137.03 3bud s PRO 302 Ca 0.04 0.39 -0.15 0.00 0.04 0.00 0.00 61.00 61.32 3bud s PRO 302 Cb -0.14 -2.11 0.02 0.00 0.04 0.00 0.00 34.50 32.31 3bud s PRO 302 CO -0.10 -0.83 1.13 -2.14 0.04 0.00 0.00 177.00 175.11 3bud s PRO 303 N -5.21 2.55 -0.02 0.56 0.02 -1.26 -4.75 135.00 126.89 3bud s PRO 303 Ca 0.56 1.48 0.04 0.00 0.02 0.00 0.00 61.00 63.10 3bud s PRO 303 Cb -0.11 -1.91 -0.01 0.00 0.02 0.00 0.00 34.50 32.49 3bud s PRO 303 CO 0.50 -1.46 -0.13 1.03 -0.33 0.00 0.00 177.00 176.61 3bud s ARG 304 N -4.10 1.25 0.19 5.54 0.52 -1.26 -4.83 118.95 116.26 3bud s ARG 304 Ca 0.68 -0.48 -0.33 0.00 -0.52 0.00 0.00 55.73 55.09 3bud s ARG 304 Cb -0.23 -1.16 -0.14 0.00 0.52 0.00 0.00 34.95 33.95 3bud s ARG 304 CO 0.44 0.24 1.45 2.41 0.02 0.00 0.00 175.30 179.85 3bud n THR 305 N 2.97 0.51 -2.51 0.02 -1.04 -1.26 -4.91 114.28 108.07 3bud n THR 305 Ca -0.16 -0.13 -0.42 0.00 -2.04 0.00 0.00 64.05 61.30 3bud n THR 305 Cb 0.54 -1.40 -0.03 0.00 -1.82 0.00 0.00 70.33 67.62 3bud n THR 305 CO 0.00 0.00 0.00 -0.63 -0.64 0.00 0.00 175.07 173.80 3bud s ILE 306 N 0.34 4.23 0.33 12.58 -1.09 -1.26 -4.98 121.20 131.35 3bud s ILE 306 Ca 0.74 1.64 0.03 0.00 -2.23 0.00 0.00 60.65 60.83 3bud s ILE 306 Cb -0.70 -4.05 -0.05 0.00 -1.58 0.00 0.00 42.46 36.08 3bud s ILE 306 CO 0.45 0.15 0.08 -0.94 -1.23 0.00 0.00 174.94 173.45 3bud s SER 307 N 0.89 2.25 0.53 3.58 1.04 -1.26 -4.99 113.70 115.74 3bud s SER 307 Ca 0.56 -1.43 0.18 0.00 0.48 0.00 0.00 55.95 55.73 3bud s SER 307 Cb -0.27 0.07 1.36 0.00 0.10 0.00 0.00 66.02 67.28 3bud s SER 307 CO 0.30 -0.69 2.16 0.44 0.98 0.00 0.00 173.24 176.43 3bud h ASP 308 N 2.10 0.00 1.88 7.02 3.32 -2.00 -1.21 116.42 127.52 3bud h ASP 308 Ca -0.39 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.66 3bud h ASP 308 Cb 1.25 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.80 3bud h ASP 308 CO 0.66 0.00 -0.10 1.56 -1.72 0.00 0.00 179.24 179.64 3bud h GLN 309 N 0.00 0.00 0.00 3.56 7.50 -1.99 -3.36 115.11 120.82 3bud h GLN 309 Ca 0.00 0.00 0.00 0.00 0.50 0.00 0.00 58.65 59.15 3bud h GLN 309 Cb 0.02 0.00 0.00 0.00 0.05 0.00 0.00 27.48 27.55 3bud h GLN 309 CO -0.00 0.00 -0.36 0.27 -1.50 0.00 0.00 178.83 177.24 3bud n ASN 310 N -3.02 0.88 -0.37 1.46 0.23 -1.10 -4.77 115.26 108.57 3bud n ASN 310 Ca 0.04 -0.48 0.01 0.00 -0.53 0.00 0.00 54.58 53.61 3bud n ASN 310 Cb 0.53 1.03 0.15 0.00 -2.08 0.00 0.00 39.78 39.41 3bud n ASN 310 CO 0.00 0.00 0.00 1.62 -0.93 0.00 0.00 177.26 177.95 3bud h VAL 311 N 0.00 1.17 -0.21 3.53 3.04 -1.37 0.67 116.25 123.07 3bud h VAL 311 Ca 0.00 -0.43 0.00 0.00 -1.01 0.00 0.00 66.70 65.26 3bud h VAL 311 Cb 0.10 -0.21 -0.01 0.00 -2.01 0.00 0.00 31.29 29.16 3bud h VAL 311 CO 0.00 0.23 0.13 0.00 -1.01 0.00 0.00 177.57 176.92 3bud h ALA 312 N 1.42 0.26 -0.42 3.17 0.00 -1.86 0.11 119.26 121.95 3bud h ALA 312 Ca 0.41 -0.01 -0.12 0.00 0.00 0.00 0.00 54.91 55.19 3bud h ALA 312 Cb 0.02 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 3bud h ALA 312 CO -0.13 -0.27 -0.20 0.00 0.00 0.00 0.00 179.25 178.66 3bud h ALA 313 N 1.08 0.59 -0.31 0.00 0.00 -1.72 -0.60 119.26 118.30 3bud h ALA 313 Ca 0.08 -0.37 -0.02 0.00 0.00 0.00 0.00 54.91 54.60 3bud h ALA 313 Cb -0.02 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 3bud h ALA 313 CO -0.03 0.55 0.12 0.00 0.00 0.00 0.00 179.25 179.90 3bud h ARG 314 N 0.69 0.47 -0.60 0.00 2.47 -0.74 -2.30 114.38 114.37 3bud h ARG 314 Ca 0.09 -0.09 -0.02 0.00 -1.26 0.00 0.00 59.98 58.71 3bud h ARG 314 Cb 0.76 -0.08 -0.03 0.00 -1.65 0.00 0.00 29.97 28.97 3bud h ARG 314 CO 0.06 0.48 0.30 0.77 0.56 0.00 0.00 179.97 182.14 3bud h SER 315 N 0.35 0.78 -0.53 7.04 0.02 -0.69 -0.52 113.55 120.02 3bud h SER 315 Ca 0.10 -0.12 0.10 0.00 -0.84 0.00 0.00 61.79 61.03 3bud h SER 315 Cb 0.19 -0.20 -0.11 0.00 0.14 0.00 0.00 62.40 62.42 3bud h SER 315 CO -0.01 0.68 -0.28 0.44 -1.14 0.00 0.00 176.83 176.53 3bud h ASP 316 N 0.82 -0.95 -0.51 3.07 3.32 -0.96 0.21 116.42 121.42 3bud h ASP 316 Ca 0.21 0.20 -0.04 0.00 0.02 0.00 0.00 57.03 57.42 3bud h ASP 316 Cb 0.10 0.49 -0.02 0.00 0.22 0.00 0.00 39.33 40.12 3bud h ASP 316 CO -0.03 -0.28 0.15 -0.07 -1.72 0.00 0.00 179.24 177.29 3bud h LEU 317 N -0.15 0.75 0.00 1.55 3.38 -0.88 -2.54 115.31 117.42 3bud h LEU 317 Ca 0.23 -0.21 -0.18 0.00 0.09 0.00 0.00 57.88 57.81 3bud h LEU 317 Cb 0.52 -0.20 0.01 0.00 0.09 0.00 0.00 40.66 41.09 3bud h LEU 317 CO -0.61 0.76 -0.70 0.25 0.09 0.00 0.00 178.44 178.23 3bud h LEU 318 N 0.70 0.61 -1.38 1.67 5.85 -0.53 -2.86 115.31 119.38 3bud h LEU 318 Ca 0.16 -0.76 0.01 0.00 0.84 0.00 0.00 57.88 58.14 3bud h LEU 318 Cb 0.28 -0.19 -0.03 0.00 0.37 0.00 0.00 40.66 41.09 3bud h LEU 318 CO -0.00 1.29 0.42 0.58 -0.34 0.00 0.00 178.44 180.39 3bud h VAL 319 N 0.00 1.15 -0.42 1.05 2.07 -0.67 -0.54 116.25 118.90 3bud h VAL 319 Ca -0.09 -0.29 -0.02 0.00 0.82 0.00 0.00 66.70 67.12 3bud h VAL 319 Cb 1.40 0.23 -0.02 0.00 -1.52 0.00 0.00 31.29 31.38 3bud h VAL 319 CO 0.14 0.16 0.18 -0.78 0.02 0.00 0.00 177.57 177.28 3bud h ASP 320 N 0.85 0.57 -0.21 0.57 3.58 -1.44 0.26 116.42 120.60 3bud h ASP 320 Ca 0.24 -0.15 0.03 0.00 0.42 0.00 0.00 57.03 57.56 3bud h ASP 320 Cb -0.08 -0.15 -0.03 0.00 1.72 0.00 0.00 39.33 40.80 3bud h ASP 320 CO -0.05 0.57 0.04 1.56 -2.88 0.00 0.00 179.24 178.48 3bud h GLN 321 N 0.53 0.12 -0.16 0.28 1.08 -1.17 -1.23 115.11 114.56 3bud h GLN 321 Ca 0.14 -0.01 0.04 0.00 -1.45 0.00 0.00 58.65 57.37 3bud h GLN 321 Cb 0.17 -0.03 -0.04 0.00 -0.05 0.00 0.00 27.48 27.53 3bud h GLN 321 CO -0.01 0.08 -0.10 -1.49 -0.95 0.00 0.00 178.83 176.36 3bud h TRP 322 N 0.13 -0.24 -0.23 2.96 6.55 -0.82 -1.33 115.95 122.96 3bud h TRP 322 Ca 0.10 0.02 -0.05 0.00 0.95 0.00 0.00 58.89 59.90 3bud h TRP 322 Cb 0.09 0.13 -0.01 0.00 -0.86 0.00 0.00 29.16 28.51 3bud h TRP 322 CO -0.15 -0.15 -0.09 0.87 -1.05 0.00 0.00 178.44 177.87 3bud h LYS 323 N -0.09 0.37 -0.07 0.49 1.57 -0.76 0.76 116.57 118.84 3bud h LYS 323 Ca 0.10 -0.09 -0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3bud h LYS 323 Cb 0.24 -0.05 -0.00 0.00 0.08 0.00 0.00 32.23 32.49 3bud h LYS 323 CO -0.22 0.48 0.03 0.87 -0.57 0.00 0.00 179.45 180.03 3bud h LYS 324 N 0.35 0.11 -0.67 3.15 1.57 -0.90 -2.50 116.57 117.67 3bud h LYS 324 Ca 0.07 -0.02 0.04 0.00 -1.87 0.00 0.00 60.65 58.88 3bud h LYS 324 Cb 0.39 -0.02 -0.05 0.00 0.08 0.00 0.00 32.23 32.64 3bud h LYS 324 CO 0.02 0.25 0.40 -0.22 -0.57 0.00 0.00 179.45 179.32 3bud h LYS 325 N -0.06 0.73 -0.53 3.15 3.64 -0.61 -1.88 116.57 121.01 3bud h LYS 325 Ca 0.02 -0.04 0.14 0.00 -1.27 0.00 0.00 60.65 59.50 3bud h LYS 325 Cb 0.18 -0.17 -0.02 0.00 -0.41 0.00 0.00 32.23 31.81 3bud h LYS 325 CO -0.00 0.49 0.38 0.00 -2.27 0.00 0.00 179.45 178.04 3bud h ALA 326 N 1.32 2.40 -0.05 5.00 0.00 -0.78 -1.09 119.26 126.06 3bud h ALA 326 Ca 0.29 -0.02 0.02 0.00 0.00 0.00 0.00 54.91 55.20 3bud h ALA 326 Cb 0.10 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.91 3bud h ALA 326 CO -0.14 -0.55 0.09 0.93 0.00 0.00 0.00 179.25 179.58 3bud h GLU 327 N 0.08 0.00 -0.00 0.00 4.39 -0.87 -2.68 114.58 115.49 3bud h GLU 327 Ca 0.25 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.95 3bud h GLU 327 Cb 0.91 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.56 3bud h GLU 327 CO -0.02 0.00 -0.13 1.28 -1.16 0.00 0.00 179.01 178.98 3bud n LEU 328 N -3.54 0.22 -4.41 1.33 4.77 -0.41 -4.90 117.00 110.05 3bud n LEU 328 Ca -0.02 0.25 -0.21 0.00 -0.03 0.00 0.00 56.01 56.01 3bud n LEU 328 Cb 0.18 -0.34 -0.10 0.00 -2.33 0.00 0.00 43.42 40.82 3bud n LEU 328 CO 0.24 0.05 -0.35 -0.31 -1.33 0.00 0.00 177.39 175.69 3bud s TYR 329 N -2.81 1.88 -0.19 -1.77 2.02 -1.01 -4.43 117.35 111.04 3bud s TYR 329 Ca 0.19 -0.77 0.22 0.00 -0.37 0.00 0.00 57.07 56.34 3bud s TYR 329 Cb 0.19 -1.10 -0.07 0.00 -0.40 0.00 0.00 41.96 40.58 3bud s TYR 329 CO 0.54 0.19 0.93 0.54 -1.57 0.00 0.00 175.55 176.18 3bud n ARG 330 N -0.57 0.62 -3.39 -0.62 1.74 -1.26 -4.95 116.66 108.23 3bud n ARG 330 Ca -0.05 0.08 -0.21 0.00 -0.77 0.00 0.00 57.85 56.90 3bud n ARG 330 Cb 0.64 -1.78 0.00 0.00 -1.02 0.00 0.00 32.46 30.31 3bud n ARG 330 CO 0.00 0.00 0.00 0.95 -1.52 0.00 0.00 177.63 177.06 3bud s THR 331 N -3.36 2.41 -0.55 0.55 -4.23 -1.26 -4.72 115.64 104.47 3bud s THR 331 Ca -0.02 -1.22 0.06 0.00 -1.18 0.00 0.00 61.69 59.33 3bud s THR 331 Cb 0.10 -2.63 0.40 0.00 1.34 0.00 0.00 72.50 71.71 3bud s THR 331 CO 0.81 0.00 1.18 -0.46 -0.54 0.00 0.00 174.62 175.61 3bud n ASN 332 N -1.82 3.38 -4.24 3.99 6.94 -1.26 -4.82 115.26 117.44 3bud n ASN 332 Ca 0.06 -2.52 -0.34 0.00 -0.02 0.00 0.00 54.58 51.76 3bud n ASN 332 Cb 0.62 -0.61 -0.15 0.00 -2.36 0.00 0.00 39.78 37.28 3bud n ASN 332 CO 0.00 0.00 0.00 -0.69 -1.03 0.00 0.00 177.26 175.54 3bud s VAL 333 N -1.84 2.68 -0.11 3.53 1.01 -1.26 -0.31 120.40 124.10 3bud s VAL 333 Ca 0.28 -0.74 0.02 0.00 0.00 0.00 0.00 61.98 61.53 3bud s VAL 333 Cb 0.21 -2.16 -0.01 0.00 0.00 0.00 0.00 36.38 34.43 3bud s VAL 333 CO 0.08 0.50 -0.18 -0.22 0.00 0.00 0.00 175.10 175.28 3bud s LEU 334 N 1.11 2.45 -0.23 3.92 2.96 0.68 -4.97 118.68 124.60 3bud s LEU 334 Ca 0.00 -0.41 -0.14 0.00 -0.22 0.00 0.00 54.13 53.36 3bud s LEU 334 Cb -0.14 -1.52 -0.04 0.00 0.50 0.00 0.00 46.19 44.98 3bud s LEU 334 CO -0.04 0.18 0.33 -0.22 -1.32 0.00 0.00 176.35 175.27 3bud s LEU 335 N 0.24 4.11 -0.41 -0.68 2.96 -1.26 -1.00 118.68 122.64 3bud s LEU 335 Ca -0.12 0.34 0.03 0.00 -0.22 0.00 0.00 54.13 54.16 3bud s LEU 335 Cb -0.16 -2.38 0.12 0.00 0.50 0.00 0.00 46.19 44.27 3bud s LEU 335 CO 0.06 -0.07 0.16 -0.63 -1.32 0.00 0.00 176.35 174.56 3bud s ILE 336 N 1.45 1.90 0.49 6.68 -1.09 -0.09 -4.98 121.20 125.57 3bud s ILE 336 Ca 0.15 -2.50 -0.23 0.00 -2.23 0.00 0.00 60.65 55.84 3bud s ILE 336 Cb -0.15 -2.37 -0.07 0.00 -1.58 0.00 0.00 42.46 38.30 3bud s ILE 336 CO 0.08 -0.74 1.36 -2.84 -1.23 0.00 0.00 174.94 171.57 3bud s PRO 337 N 0.57 3.46 -0.41 2.79 0.02 -1.26 -0.77 135.00 139.39 3bud s PRO 337 Ca 0.14 2.25 0.02 0.00 0.02 0.00 0.00 61.00 63.42 3bud s PRO 337 Cb -0.22 -2.45 0.13 0.00 0.02 0.00 0.00 34.50 31.98 3bud s PRO 337 CO -0.07 -0.94 0.22 -1.17 -0.33 0.00 0.00 177.00 174.71 3bud s LEU 338 N -3.11 2.38 0.00 -5.54 2.96 0.43 -4.73 118.68 111.07 3bud s LEU 338 Ca 0.66 -2.47 0.00 0.00 -0.22 0.00 0.00 54.13 52.10 3bud s LEU 338 Cb -0.40 -0.92 0.00 0.00 0.50 0.00 0.00 46.19 45.37 3bud s LEU 338 CO 0.50 -0.29 0.00 0.61 -1.32 0.00 0.00 176.35 175.85 3bud n GLY 339 N 3.74 -1.26 1.07 7.98 0.00 -1.26 -1.91 105.19 113.54 3bud n GLY 339 Ca 0.08 -0.97 -0.00 0.00 0.00 0.00 0.00 46.02 45.13 3bud n GLY 339 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3bud n ASP 340 N 0.30 -0.44 -4.70 1.61 -0.08 -1.25 -3.03 116.55 108.95 3bud n ASP 340 Ca 0.00 -1.20 -0.42 0.00 -1.51 0.00 0.00 54.79 51.66 3bud n ASP 340 Cb 0.00 0.70 -0.03 0.00 2.34 0.00 0.00 41.12 44.13 3bud n ASP 340 CO 0.00 0.00 0.00 -1.81 0.12 0.00 0.00 177.20 175.51 3bud s ASP 341 N -1.70 6.60 -1.46 1.67 1.01 -1.26 -1.35 116.67 120.18 3bud s ASP 341 Ca 0.07 2.54 -0.13 0.00 0.71 0.00 0.00 52.55 55.74 3bud s ASP 341 Cb -0.01 -2.58 0.09 0.00 1.01 0.00 0.00 42.92 41.44 3bud s ASP 341 CO 0.01 -0.85 0.71 0.49 0.21 0.00 0.00 175.17 175.73 3bud n PHE 342 N 4.85 -1.94 -1.75 4.23 3.72 0.35 -4.79 117.46 122.13 3bud n PHE 342 Ca 0.15 0.67 -0.29 0.00 -0.05 0.00 0.00 57.45 57.92 3bud n PHE 342 Cb 0.40 -3.31 0.09 0.00 -0.94 0.00 0.00 39.48 35.72 3bud n PHE 342 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 176.76 177.74 3bud s ARG 343 N -6.38 2.11 -1.01 -1.08 1.81 -1.16 -4.41 118.95 108.83 3bud s ARG 343 Ca 0.55 0.36 -0.03 0.00 -1.72 0.00 0.00 55.73 54.90 3bud s ARG 343 Cb -0.29 -1.94 0.00 0.00 -0.45 0.00 0.00 34.95 32.27 3bud s ARG 343 CO 0.68 -1.54 0.86 1.19 -0.68 0.00 0.00 175.30 175.80 3bud n PHE 344 N -3.33 -1.97 0.00 -0.53 3.72 -1.26 -4.73 117.46 109.37 3bud n PHE 344 Ca 0.07 0.77 0.00 0.00 -0.05 0.00 0.00 57.45 58.25 3bud n PHE 344 Cb 0.58 -4.37 0.00 0.00 -0.94 0.00 0.00 39.48 34.75 3bud n PHE 344 CO 0.00 0.00 0.00 1.17 -0.05 0.00 0.00 176.76 177.88 3bud n LYS 345 N -3.73 0.00 -2.71 -1.08 4.81 -1.26 -4.37 118.16 109.82 3bud n LYS 345 Ca -0.14 0.22 -0.33 0.00 -0.87 0.00 0.00 58.31 57.19 3bud n LYS 345 Cb 0.60 -0.68 -0.06 0.00 0.02 0.00 0.00 35.03 34.92 3bud n LYS 345 CO 0.00 0.00 0.00 -0.65 1.17 0.00 0.00 177.40 177.92 3bud s GLN 346 N -0.84 4.08 0.25 1.64 -0.21 -1.26 -4.39 119.66 118.93 3bud s GLN 346 Ca 0.00 1.18 -0.04 0.00 0.02 0.00 0.00 55.36 56.53 3bud s GLN 346 Cb 0.00 -2.15 0.43 0.00 1.00 0.00 0.00 33.01 32.29 3bud s GLN 346 CO 0.00 -0.17 1.80 -0.91 -2.12 0.00 0.00 175.29 173.89 3bud h ASN 347 N 1.73 0.65 -0.14 5.90 -0.26 -1.96 -0.75 115.58 120.75 3bud h ASN 347 Ca -0.49 0.06 -0.01 0.00 -0.56 0.00 0.00 56.30 55.30 3bud h ASN 347 Cb 1.19 -0.06 -0.01 0.00 -1.06 0.00 0.00 38.32 38.38 3bud h ASN 347 CO 0.60 0.35 0.07 0.71 -1.06 0.00 0.00 177.43 178.11 3bud h THR 348 N 0.76 1.08 -0.21 2.81 1.35 -2.00 -2.17 112.91 114.53 3bud h THR 348 Ca 0.41 -0.24 -0.11 0.00 -0.55 0.00 0.00 66.41 65.93 3bud h THR 348 Cb 0.42 0.86 -0.00 0.00 -1.73 0.00 0.00 68.15 67.71 3bud h THR 348 CO -0.27 0.09 -0.29 -0.08 -0.25 0.00 0.00 175.52 174.72 3bud h GLU 349 N 0.25 0.56 -0.42 4.72 4.81 -1.52 -0.61 114.58 122.38 3bud h GLU 349 Ca 0.06 -0.33 0.06 0.00 -0.13 0.00 0.00 59.36 59.02 3bud h GLU 349 Cb 0.06 0.03 -0.05 0.00 0.63 0.00 0.00 28.75 29.41 3bud h GLU 349 CO -0.01 0.93 0.12 -1.49 -0.73 0.00 0.00 179.01 177.83 3bud h TRP 350 N 0.24 0.21 0.09 0.92 4.06 -1.03 -1.48 115.95 118.96 3bud h TRP 350 Ca 0.02 0.02 -0.00 0.00 2.06 0.00 0.00 58.89 60.99 3bud h TRP 350 Cb 0.87 -0.03 0.00 0.00 -1.00 0.00 0.00 29.16 28.99 3bud h TRP 350 CO 0.08 0.06 -0.04 -0.44 -3.56 0.00 0.00 178.44 174.54 3bud h ASP 351 N 0.27 -0.10 -0.98 -3.49 3.32 -1.34 -1.13 116.42 112.97 3bud h ASP 351 Ca 0.20 -0.10 0.02 0.00 0.02 0.00 0.00 57.03 57.16 3bud h ASP 351 Cb 0.21 0.03 -0.05 0.00 0.22 0.00 0.00 39.33 39.74 3bud h ASP 351 CO -0.23 0.04 0.65 1.62 -1.72 0.00 0.00 179.24 179.60 3bud h VAL 352 N -0.24 1.23 0.03 -1.35 3.04 -0.86 0.19 116.25 118.30 3bud h VAL 352 Ca -0.01 -0.45 -0.00 0.00 -1.01 0.00 0.00 66.70 65.23 3bud h VAL 352 Cb 0.20 -0.19 0.00 0.00 -2.01 0.00 0.00 31.29 29.29 3bud h VAL 352 CO 0.02 0.24 -0.01 1.56 -1.01 0.00 0.00 177.57 178.36 3bud h GLN 353 N 1.30 -0.04 -0.16 4.17 1.08 -1.25 -3.17 115.11 117.04 3bud h GLN 353 Ca 0.37 0.00 0.03 0.00 -1.45 0.00 0.00 58.65 57.60 3bud h GLN 353 Cb -0.11 0.01 -0.03 0.00 -0.05 0.00 0.00 27.48 27.30 3bud h GLN 353 CO -0.09 0.61 -0.01 -0.09 -0.95 0.00 0.00 178.83 178.29 3bud h ARG 354 N -0.75 0.03 -0.25 1.46 2.43 -0.89 -2.10 114.38 114.30 3bud h ARG 354 Ca -0.00 -0.00 -0.07 0.00 -0.81 0.00 0.00 59.98 59.09 3bud h ARG 354 Cb 0.67 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 30.20 3bud h ARG 354 CO 0.01 0.02 -0.12 0.28 -1.51 0.00 0.00 179.97 178.65 3bud h VAL 355 N 0.03 1.30 -0.36 0.20 2.07 -0.77 0.13 116.25 118.86 3bud h VAL 355 Ca 0.07 -1.20 -0.02 0.00 0.82 0.00 0.00 66.70 66.38 3bud h VAL 355 Cb 0.10 1.55 -0.02 0.00 -1.52 0.00 0.00 31.29 31.40 3bud h VAL 355 CO -0.14 0.37 0.16 0.78 0.02 0.00 0.00 177.57 178.77 3bud h ASN 356 N 0.25 0.48 -0.74 0.57 2.35 -1.57 -1.88 115.58 115.04 3bud h ASN 356 Ca 0.06 -0.14 -0.04 0.00 -0.55 0.00 0.00 56.30 55.63 3bud h ASN 356 Cb 0.63 -0.12 -0.03 0.00 0.05 0.00 0.00 38.32 38.84 3bud h ASN 356 CO 0.04 0.49 0.31 1.88 -1.65 0.00 0.00 177.43 178.50 3bud h TYR 357 N 0.44 1.13 -0.63 1.19 0.05 -1.27 -1.82 116.97 116.05 3bud h TYR 357 Ca 0.12 -0.07 0.06 0.00 0.05 0.00 0.00 58.73 58.89 3bud h TYR 357 Cb 0.14 -0.34 -0.05 0.00 1.01 0.00 0.00 36.73 37.49 3bud h TYR 357 CO -0.01 0.85 0.34 0.93 -1.05 0.00 0.00 178.16 179.22 3bud h GLU 358 N 1.09 0.62 -0.70 4.88 5.08 -0.47 0.22 114.58 125.30 3bud h GLU 358 Ca 0.25 -0.04 -0.05 0.00 -1.00 0.00 0.00 59.36 58.53 3bud h GLU 358 Cb 0.19 -0.14 -0.03 0.00 0.50 0.00 0.00 28.75 29.27 3bud h GLU 358 CO -0.02 0.41 0.23 0.00 -1.00 0.00 0.00 179.01 178.63 3bud h ARG 359 N 0.64 1.07 -0.26 2.33 3.08 -0.95 -0.63 114.38 119.65 3bud h ARG 359 Ca 0.28 -0.21 -0.03 0.00 0.07 0.00 0.00 59.98 60.10 3bud h ARG 359 Cb 0.18 -0.16 -0.01 0.00 0.08 0.00 0.00 29.97 30.06 3bud h ARG 359 CO -0.18 0.90 0.06 -0.07 -1.07 0.00 0.00 179.97 179.60 3bud h LEU 360 N 1.03 0.41 -0.28 3.04 3.38 -0.84 -2.56 115.31 119.48 3bud h LEU 360 Ca 0.23 -0.24 0.00 0.00 0.09 0.00 0.00 57.88 57.96 3bud h LEU 360 Cb 0.27 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 3bud h LEU 360 CO -0.01 0.54 0.18 -0.26 0.09 0.00 0.00 178.44 178.98 3bud h PHE 361 N 0.25 0.37 -0.42 1.13 0.04 -0.68 0.29 116.94 117.92 3bud h PHE 361 Ca 0.08 0.00 0.03 0.00 2.80 0.00 0.00 57.97 60.88 3bud h PHE 361 Cb 0.30 -0.12 -0.03 0.00 2.20 0.00 0.00 35.95 38.30 3bud h PHE 361 CO 0.02 0.25 0.23 1.49 -0.60 0.00 0.00 178.31 179.70 3bud h GLU 362 N 0.37 0.44 0.36 1.51 4.81 -1.10 -0.22 114.58 120.75 3bud h GLU 362 Ca 0.10 -0.03 -0.02 0.00 -0.13 0.00 0.00 59.36 59.29 3bud h GLU 362 Cb -0.02 -0.10 0.00 0.00 0.63 0.00 0.00 28.75 29.27 3bud h GLU 362 CO -0.02 0.29 -0.17 1.25 -0.73 0.00 0.00 179.01 179.63 3bud h HIS 363 N 0.46 -0.45 -0.53 0.92 2.76 -1.25 -2.98 115.15 114.08 3bud h HIS 363 Ca 0.18 -0.01 0.03 0.00 -2.20 0.00 0.00 60.37 58.37 3bud h HIS 363 Cb 0.05 0.15 -0.04 0.00 1.55 0.00 0.00 27.41 29.12 3bud h HIS 363 CO -0.09 -0.16 0.30 0.82 -1.30 0.00 0.00 177.93 177.50 3bud h ILE 364 N -0.70 1.02 0.00 6.26 2.04 -0.79 -1.94 117.51 123.40 3bud h ILE 364 Ca -0.05 -0.20 0.00 0.00 1.00 0.00 0.00 64.86 65.61 3bud h ILE 364 Cb 0.49 0.37 0.00 0.00 -0.74 0.00 0.00 36.82 36.94 3bud h ILE 364 CO 0.08 0.11 0.00 0.78 0.00 0.00 0.00 178.15 179.12 3bud h ASN 365 N 0.59 0.00 -0.01 1.72 2.35 -1.09 -2.75 115.58 116.39 3bud h ASN 365 Ca 0.22 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.97 3bud h ASN 365 Cb 0.07 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.44 3bud h ASN 365 CO -0.12 0.00 -0.69 -1.54 -1.65 0.00 0.00 177.43 173.43 3bud n SER 366 N -2.96 1.50 -4.39 5.81 3.41 -0.81 -4.72 113.62 111.46 3bud n SER 366 Ca 0.01 -1.25 -0.45 0.00 -0.26 0.00 0.00 58.87 56.92 3bud n SER 366 Cb 0.31 0.72 -0.03 0.00 -0.26 0.00 0.00 64.21 64.95 3bud n SER 366 CO 0.00 0.00 0.00 -1.10 -0.16 0.00 0.00 175.04 173.78 3bud s GLN 367 N -2.63 3.46 0.34 4.33 -1.52 -0.79 -4.93 119.66 117.91 3bud s GLN 367 Ca 0.13 -1.87 0.14 0.00 -1.95 0.00 0.00 55.36 51.81 3bud s GLN 367 Cb 0.16 -4.58 1.06 0.00 -0.22 0.00 0.00 33.01 29.44 3bud s GLN 367 CO 0.68 -1.56 1.67 0.00 -0.25 0.00 0.00 175.29 175.83 3bud h ALA 368 N 8.59 1.95 -0.03 6.09 0.00 -1.84 -0.82 119.26 133.19 3bud h ALA 368 Ca 0.02 0.18 0.01 0.00 0.00 0.00 0.00 54.91 55.12 3bud h ALA 368 Cb 1.05 0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.97 3bud h ALA 368 CO 0.99 -0.54 0.07 1.12 0.00 0.00 0.00 179.25 180.89 3bud h HIS 369 N 0.36 0.00 -0.00 0.00 2.07 -1.93 0.10 115.15 115.75 3bud h HIS 369 Ca 0.72 0.00 -0.17 0.00 -2.85 0.00 0.00 60.37 58.08 3bud h HIS 369 Cb 1.62 0.00 -0.02 0.00 2.57 0.00 0.00 27.41 31.58 3bud h HIS 369 CO -0.01 0.00 -0.77 0.74 -3.07 0.00 0.00 177.93 174.82 3bud h PHE 370 N 0.00 0.08 -6.46 6.12 0.04 -1.45 -3.48 116.94 111.79 3bud h PHE 370 Ca 0.01 -0.04 -0.50 0.00 2.80 0.00 0.00 57.97 60.25 3bud h PHE 370 Cb 0.16 -0.01 -0.07 0.00 2.20 0.00 0.00 35.95 38.23 3bud h PHE 370 CO 0.00 0.80 -0.85 0.09 -0.60 0.00 0.00 178.31 177.75 3bud n ASN 371 N -3.66 -1.82 -4.19 2.17 3.02 0.35 -4.87 115.26 106.26 3bud n ASN 371 Ca -0.01 -0.94 -0.25 0.00 -0.03 0.00 0.00 54.58 53.34 3bud n ASN 371 Cb 0.74 -3.26 -0.15 0.00 -0.61 0.00 0.00 39.78 36.50 3bud n ASN 371 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 3bud s VAL 372 N -3.66 1.46 -0.26 2.41 1.01 -1.26 -1.14 120.40 118.95 3bud s VAL 372 Ca 0.27 -0.90 0.03 0.00 0.00 0.00 0.00 61.98 61.38 3bud s VAL 372 Cb -0.14 -1.24 0.06 0.00 0.00 0.00 0.00 36.38 35.06 3bud s VAL 372 CO 0.88 0.32 -0.10 -1.58 0.00 0.00 0.00 175.10 174.62 3bud s GLN 373 N -0.68 2.20 -0.02 2.72 2.00 -0.13 -4.36 119.66 121.39 3bud s GLN 373 Ca 0.07 -1.38 0.04 0.00 -2.00 0.00 0.00 55.36 52.09 3bud s GLN 373 Cb -0.08 -2.91 -0.03 0.00 0.80 0.00 0.00 33.01 30.80 3bud s GLN 373 CO 0.00 -0.59 -0.12 0.00 -0.50 0.00 0.00 175.29 174.08 3bud s ALA 374 N 1.09 2.80 0.16 1.58 0.00 -1.26 -0.59 121.76 125.54 3bud s ALA 374 Ca -0.08 -1.02 -0.21 0.00 0.00 0.00 0.00 51.96 50.65 3bud s ALA 374 Cb -0.20 -1.01 0.06 0.00 0.00 0.00 0.00 23.12 21.97 3bud s ALA 374 CO -0.05 0.58 0.56 1.14 0.00 0.00 0.00 175.76 177.98 3bud s GLN 375 N -1.08 1.27 0.40 0.00 -2.07 -0.54 -4.88 119.66 112.76 3bud s GLN 375 Ca 0.14 -0.58 -0.26 0.00 -1.82 0.00 0.00 55.36 52.84 3bud s GLN 375 Cb -0.11 0.56 -0.09 0.00 -1.09 0.00 0.00 33.01 32.28 3bud s GLN 375 CO 0.04 -0.54 1.33 -0.06 -1.32 0.00 0.00 175.29 174.73 3bud s PHE 376 N -3.78 2.79 0.31 9.60 0.08 -1.26 -0.38 117.98 125.35 3bud s PHE 376 Ca 0.03 1.38 -0.09 0.00 0.12 0.00 0.00 56.93 58.37 3bud s PHE 376 Cb -0.01 -3.73 0.01 0.00 -0.57 0.00 0.00 43.02 38.72 3bud s PHE 376 CO -0.11 -2.22 0.52 0.20 -0.10 0.00 0.00 175.22 173.50 3bud s GLY 377 N -0.63 0.94 0.49 4.36 0.00 0.10 -4.76 107.32 107.83 3bud s GLY 377 Ca 0.56 -1.15 0.07 0.00 0.00 0.00 0.00 44.72 44.19 3bud s GLY 377 CO 0.51 -0.76 0.39 -0.51 0.00 0.00 0.00 173.10 172.73 3bud s THR 378 N -3.35 2.08 0.10 0.90 -4.23 -1.26 -4.20 115.64 105.68 3bud s THR 378 Ca 0.25 -1.45 -0.17 0.00 -1.18 0.00 0.00 61.69 59.15 3bud s THR 378 Cb -0.01 -2.53 -0.06 0.00 1.34 0.00 0.00 72.50 71.24 3bud s THR 378 CO 0.14 0.00 1.54 0.25 -0.54 0.00 0.00 174.62 176.01 3bud h LEU 379 N 0.90 0.54 -0.95 4.79 5.85 -1.96 -2.41 115.31 122.08 3bud h LEU 379 Ca -0.39 -0.31 0.04 0.00 0.84 0.00 0.00 57.88 58.06 3bud h LEU 379 Cb 1.28 -0.15 -0.06 0.00 0.37 0.00 0.00 40.66 42.11 3bud h LEU 379 CO 0.58 0.72 0.61 -0.61 -0.34 0.00 0.00 178.44 179.41 3bud h GLN 380 N 0.35 1.15 -0.71 1.25 5.75 -1.95 -1.63 115.11 119.30 3bud h GLN 380 Ca 0.09 -0.07 0.01 0.00 -0.15 0.00 0.00 58.65 58.53 3bud h GLN 380 Cb 0.45 -0.26 -0.04 0.00 1.07 0.00 0.00 27.48 28.70 3bud h GLN 380 CO 0.02 0.76 0.47 0.93 -2.65 0.00 0.00 178.83 178.35 3bud h GLU 381 N 1.18 0.92 0.36 1.69 5.08 -1.91 0.17 114.58 122.08 3bud h GLU 381 Ca 0.38 -0.06 -0.00 0.00 -1.00 0.00 0.00 59.36 58.68 3bud h GLU 381 Cb 0.02 -0.21 -0.02 0.00 0.50 0.00 0.00 28.75 29.05 3bud h GLU 381 CO -0.13 0.61 -0.31 -0.92 -1.00 0.00 0.00 179.01 177.26 3bud h TYR 382 N 0.95 -0.83 -0.73 4.33 3.20 -0.89 -2.06 116.97 120.93 3bud h TYR 382 Ca 0.27 0.00 0.02 0.00 3.14 0.00 0.00 58.73 62.15 3bud h TYR 382 Cb -0.09 0.32 -0.04 0.00 1.54 0.00 0.00 36.73 38.46 3bud h TYR 382 CO -0.03 -0.45 0.47 0.74 -1.64 0.00 0.00 178.16 177.25 3bud h PHE 383 N -0.69 0.89 -0.52 -3.82 0.04 -1.03 -0.21 116.94 111.61 3bud h PHE 383 Ca -0.03 0.02 0.07 0.00 2.80 0.00 0.00 57.97 60.84 3bud h PHE 383 Cb 0.61 -0.30 -0.06 0.00 2.20 0.00 0.00 35.95 38.40 3bud h PHE 383 CO -0.17 0.54 0.17 -0.44 -0.60 0.00 0.00 178.31 177.82 3bud h ASP 384 N 0.95 0.16 -0.29 2.17 3.32 -0.57 -1.34 116.42 120.81 3bud h ASP 384 Ca 0.28 0.07 -0.13 0.00 0.02 0.00 0.00 57.03 57.26 3bud h ASP 384 Cb -0.06 0.06 -0.01 0.00 0.22 0.00 0.00 39.33 39.54 3bud h ASP 384 CO -0.08 0.11 -0.29 0.00 -1.72 0.00 0.00 179.24 177.27 3bud h ALA 385 N 1.36 0.78 0.11 3.45 0.00 -0.85 -1.10 119.26 123.01 3bud h ALA 385 Ca 0.25 -0.41 0.01 0.00 0.00 0.00 0.00 54.91 54.77 3bud h ALA 385 Cb 0.29 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 3bud h ALA 385 CO -0.27 0.65 -0.17 0.28 0.00 0.00 0.00 179.25 179.74 3bud h VAL 386 N 0.68 0.60 0.00 0.00 2.07 -0.57 -1.58 116.25 117.46 3bud h VAL 386 Ca 0.08 0.00 -0.05 0.00 0.82 0.00 0.00 66.70 67.54 3bud h VAL 386 Cb 0.83 0.60 -0.01 0.00 -1.52 0.00 0.00 31.29 31.20 3bud h VAL 386 CO 0.07 0.00 -0.26 0.45 0.02 0.00 0.00 177.57 177.85 3bud h HIS 387 N -0.34 0.00 -0.53 1.57 -0.00 -1.08 -0.35 115.15 114.41 3bud h HIS 387 Ca 0.02 0.00 -0.03 0.00 -0.00 0.00 0.00 60.37 60.36 3bud h HIS 387 Cb 0.35 0.00 -0.02 0.00 -0.00 0.00 0.00 27.41 27.74 3bud h HIS 387 CO -0.17 0.26 0.20 1.96 -0.00 0.00 0.00 177.93 180.18 3bud h GLN 388 N 0.00 0.80 -0.48 2.45 4.20 -0.90 0.11 115.11 121.29 3bud h GLN 388 Ca -0.00 -0.15 0.01 0.00 0.06 0.00 0.00 58.65 58.57 3bud h GLN 388 Cb 0.50 -0.13 -0.03 0.00 0.30 0.00 0.00 27.48 28.13 3bud h GLN 388 CO 0.03 0.72 0.30 0.00 -0.67 0.00 0.00 178.83 179.21 3bud h ALA 389 N 1.05 0.61 -0.17 3.87 0.00 -0.37 -0.81 119.26 123.45 3bud h ALA 389 Ca 0.17 -0.02 0.03 0.00 0.00 0.00 0.00 54.91 55.10 3bud h ALA 389 Cb 0.23 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.82 3bud h ALA 389 CO -0.01 0.01 -0.04 1.49 0.00 0.00 0.00 179.25 180.70 3bud h GLU 390 N 0.61 0.00 0.00 0.00 4.81 -0.86 -1.04 114.58 118.09 3bud h GLU 390 Ca 0.19 -0.00 -0.06 0.00 -0.13 0.00 0.00 59.36 59.36 3bud h GLU 390 Cb -0.02 -0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.35 3bud h GLU 390 CO -0.07 0.00 -0.28 0.00 -0.73 0.00 0.00 179.01 177.94 3bud h ARG 391 N 0.00 0.00 0.00 1.92 3.08 -0.56 -1.45 114.38 117.37 3bud h ARG 391 Ca 0.08 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.13 3bud h ARG 391 Cb 0.12 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.17 3bud h ARG 391 CO -0.17 0.28 0.00 0.00 -1.07 0.00 0.00 179.97 179.01 3bud n ALA 392 N -2.48 2.41 -2.47 0.04 0.00 -0.33 -4.86 120.51 112.83 3bud n ALA 392 Ca -0.02 -0.12 -0.07 0.00 0.00 0.00 0.00 53.44 53.23 3bud n ALA 392 Cb 0.33 -1.32 0.01 0.00 0.00 0.00 0.00 19.45 18.47 3bud n ALA 392 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3bud n GLY 393 N 0.52 0.31 0.01 0.00 0.00 -0.54 -4.94 105.19 100.55 3bud n GLY 393 Ca 0.15 -0.51 0.11 0.00 0.00 0.00 0.00 46.02 45.76 3bud n GLY 393 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 3bud n GLN 394 N -1.72 0.25 -3.60 1.61 7.27 -0.44 -4.98 117.38 115.77 3bud n GLN 394 Ca -0.04 -0.04 -0.14 0.00 0.07 0.00 0.00 57.00 56.85 3bud n GLN 394 Cb 0.54 -1.54 -0.07 0.00 2.41 0.00 0.00 30.24 31.58 3bud n GLN 394 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 3bud s ALA 395 N -3.18 -1.80 -0.01 1.69 0.00 -1.26 -4.80 121.76 112.40 3bud s ALA 395 Ca 0.03 1.81 0.07 0.00 0.00 0.00 0.00 51.96 53.87 3bud s ALA 395 Cb 0.15 -0.88 -0.02 0.00 0.00 0.00 0.00 23.12 22.37 3bud s ALA 395 CO 0.84 -0.34 -0.21 -1.83 0.00 0.00 0.00 175.76 174.23 3bud s GLU 396 N -0.10 1.66 -0.06 0.00 -1.05 -1.26 -4.62 118.70 113.28 3bud s GLU 396 Ca -0.03 -0.79 -0.03 0.00 -0.15 0.00 0.00 54.97 53.97 3bud s GLU 396 Cb -0.04 -1.64 -0.04 0.00 -0.44 0.00 0.00 34.13 31.98 3bud s GLU 396 CO 0.03 0.45 0.10 -0.06 0.95 0.00 0.00 175.26 176.72 3bud s PHE 397 N -0.55 3.40 0.63 4.83 0.08 -1.26 -5.08 117.98 120.04 3bud s PHE 397 Ca 0.08 0.33 -0.15 0.00 0.12 0.00 0.00 56.93 57.30 3bud s PHE 397 Cb -0.08 -1.82 -0.01 0.00 -0.57 0.00 0.00 43.02 40.53 3bud s PHE 397 CO -0.00 0.61 1.10 -1.25 -0.10 0.00 0.00 175.22 175.57 3bud s PRO 398 N -1.39 2.99 0.16 0.24 0.04 -1.26 -4.77 135.00 131.01 3bud s PRO 398 Ca 0.19 1.35 -0.05 0.00 0.04 0.00 0.00 61.00 62.54 3bud s PRO 398 Cb -0.12 -1.98 -0.06 0.00 0.04 0.00 0.00 34.50 32.39 3bud s PRO 398 CO 0.09 -1.10 0.40 0.95 0.04 0.00 0.00 177.00 177.39 3bud s THR 399 N -2.33 5.14 -0.05 1.26 -4.23 -1.26 -0.68 115.64 113.49 3bud s THR 399 Ca 0.66 0.04 -0.09 0.00 -1.18 0.00 0.00 61.69 61.13 3bud s THR 399 Cb -0.19 -3.64 0.02 0.00 1.34 0.00 0.00 72.50 70.03 3bud s THR 399 CO 0.39 -0.00 0.21 -0.22 -0.54 0.00 0.00 174.62 174.46 3bud s LEU 400 N -2.76 1.20 0.09 4.79 0.20 -0.41 -1.30 118.68 120.49 3bud s LEU 400 Ca 0.41 0.25 0.02 0.00 0.69 0.00 0.00 54.13 55.50 3bud s LEU 400 Cb -0.12 0.81 -0.04 0.00 -0.43 0.00 0.00 46.19 46.41 3bud s LEU 400 CO 0.25 -0.20 -0.06 -0.94 -0.29 0.00 0.00 176.35 175.11 3bud s SER 401 N -0.43 1.08 0.00 3.68 1.04 -0.58 -1.01 113.70 117.48 3bud s SER 401 Ca -0.05 -0.98 0.00 0.00 0.48 0.00 0.00 55.95 55.40 3bud s SER 401 Cb -0.04 0.10 0.00 0.00 0.10 0.00 0.00 66.02 66.18 3bud s SER 401 CO 0.01 -0.46 0.00 0.61 0.98 0.00 0.00 173.24 174.38 3bud n GLY 402 N 0.07 0.38 2.42 7.32 0.00 -1.26 -1.38 105.19 112.73 3bud n GLY 402 Ca -0.13 -2.25 -0.19 0.00 0.00 0.00 0.00 46.02 43.45 3bud n GLY 402 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3bud n ASP 403 N 0.33 1.41 -2.58 1.61 5.75 -1.26 -4.39 116.55 117.42 3bud n ASP 403 Ca 0.00 -2.55 -0.17 0.00 -0.01 0.00 0.00 54.79 52.06 3bud n ASP 403 Cb 0.00 0.67 0.02 0.00 -1.03 0.00 0.00 41.12 40.77 3bud n ASP 403 CO 0.00 0.00 0.00 0.49 -0.11 0.00 0.00 177.20 177.58 3bud n PHE 404 N -0.69 2.17 -4.53 2.11 3.72 0.16 -4.91 117.46 115.49 3bud n PHE 404 Ca -0.06 -2.93 -0.30 0.00 -0.05 0.00 0.00 57.45 54.11 3bud n PHE 404 Cb 0.44 -0.25 -0.13 0.00 -0.94 0.00 0.00 39.48 38.61 3bud n PHE 404 CO 0.00 0.00 0.00 -0.06 -0.05 0.00 0.00 176.76 176.65 3bud s PHE 405 N -3.31 2.44 -0.18 1.38 0.08 -1.26 -2.55 117.98 114.57 3bud s PHE 405 Ca 0.36 -0.32 -0.09 0.00 0.12 0.00 0.00 56.93 57.00 3bud s PHE 405 Cb 0.43 -1.35 -0.05 0.00 -0.57 0.00 0.00 43.02 41.48 3bud s PHE 405 CO -0.06 0.29 0.12 0.99 -0.10 0.00 0.00 175.22 176.46 3bud s THR 406 N -1.00 5.36 0.29 0.64 2.01 -1.26 -5.09 115.64 116.57 3bud s THR 406 Ca 0.15 0.17 -0.30 0.00 0.31 0.00 0.00 61.69 62.02 3bud s THR 406 Cb -0.10 -3.42 -0.11 0.00 0.01 0.00 0.00 72.50 68.88 3bud s THR 406 CO 0.06 0.48 1.51 -0.47 -0.69 0.00 0.00 174.62 175.52 3bud s TYR 407 N 0.05 2.85 -0.06 4.92 5.04 -1.26 -4.76 117.35 124.13 3bud s TYR 407 Ca 0.09 0.94 0.01 0.00 -2.44 0.00 0.00 57.07 55.67 3bud s TYR 407 Cb -0.11 -3.96 0.02 0.00 0.35 0.00 0.00 41.96 38.26 3bud s TYR 407 CO -0.01 -3.12 -0.07 0.00 -1.34 0.00 0.00 175.55 171.02 3bud s ALA 408 N -0.16 0.90 -0.71 3.97 0.00 -1.26 -0.58 121.76 123.92 3bud s ALA 408 Ca 0.60 -0.20 0.24 0.00 0.00 0.00 0.00 51.96 52.60 3bud s ALA 408 Cb -0.45 -0.52 0.27 0.00 0.00 0.00 0.00 23.12 22.42 3bud s ALA 408 CO 0.48 -0.03 1.24 -0.40 0.00 0.00 0.00 175.76 177.05 3bud n ASP 409 N 4.10 0.63 -3.60 0.00 5.75 -1.23 -2.45 116.55 119.75 3bud n ASP 409 Ca -0.22 -0.08 -0.06 0.00 -0.01 0.00 0.00 54.79 54.41 3bud n ASP 409 Cb 0.51 0.40 -0.04 0.00 -1.03 0.00 0.00 41.12 40.96 3bud n ASP 409 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3bud s ARG 410 N -3.14 0.34 3.10 0.11 1.70 -1.26 -4.80 118.95 115.00 3bud s ARG 410 Ca 0.06 0.04 0.00 0.00 -0.47 0.00 0.00 55.73 55.37 3bud s ARG 410 Cb 0.15 0.16 0.00 0.00 -0.57 0.00 0.00 34.95 34.68 3bud s ARG 410 CO 0.74 -0.11 0.00 0.45 -1.08 0.00 0.00 175.30 175.30 3bud n SER 411 N 0.50 0.00 -1.48 -2.89 2.88 -1.26 -1.05 113.62 110.32 3bud n SER 411 Ca -0.04 0.00 0.08 0.00 -1.33 0.00 0.00 58.87 57.58 3bud n SER 411 Cb 0.58 0.00 0.34 0.00 -0.75 0.00 0.00 64.21 64.39 3bud n SER 411 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 3bud n ASP 412 N 2.86 4.86 -4.55 -3.46 5.75 -1.26 -4.89 116.55 115.86 3bud n ASP 412 Ca 0.00 -2.79 -0.43 0.00 -0.01 0.00 0.00 54.79 51.56 3bud n ASP 412 Cb 0.00 -0.60 -0.01 0.00 -1.03 0.00 0.00 41.12 39.49 3bud n ASP 412 CO 0.00 0.00 0.00 0.20 -0.11 0.00 0.00 177.20 177.29 3bud s ASN 413 N -1.15 6.82 -0.03 -1.12 0.02 -0.22 -4.96 114.94 114.31 3bud s ASN 413 Ca 0.49 -2.38 -0.21 0.00 -1.02 0.00 0.00 52.86 49.74 3bud s ASN 413 Cb 0.36 -2.54 -0.05 0.00 0.02 0.00 0.00 41.25 39.04 3bud s ASN 413 CO 0.16 -1.15 0.60 -0.31 0.02 0.00 0.00 177.10 176.43 3bud s TYR 414 N 3.87 3.64 -1.28 2.20 1.51 -1.26 -3.54 117.35 122.50 3bud s TYR 414 Ca 0.50 1.18 -0.05 0.00 -1.01 0.00 0.00 57.07 57.69 3bud s TYR 414 Cb 0.02 -2.64 0.15 0.00 -0.11 0.00 0.00 41.96 39.38 3bud s TYR 414 CO 0.04 0.28 2.26 0.91 -1.11 0.00 0.00 175.55 177.93 3bud n TRP 415 N 3.03 2.64 1.00 2.71 7.02 0.26 -2.98 117.44 131.12 3bud n TRP 415 Ca -0.06 -2.78 0.11 0.00 -1.02 0.00 0.00 57.50 53.75 3bud n TRP 415 Cb 0.51 -1.74 -0.03 0.00 -2.42 0.00 0.00 31.31 27.63 3bud n TRP 415 CO 0.00 0.00 0.00 -1.13 -2.02 0.00 0.00 177.69 174.54 3bud n SER 416 N 1.60 1.79 -0.26 -0.99 3.41 -1.21 -4.42 113.62 113.53 3bud n SER 416 Ca 0.58 -1.39 -0.06 0.00 -0.26 0.00 0.00 58.87 57.74 3bud n SER 416 Cb 0.26 0.60 0.05 0.00 -0.26 0.00 0.00 64.21 64.86 3bud n SER 416 CO 0.00 0.00 0.00 1.23 -0.16 0.00 0.00 175.04 176.11 3bud h GLY 417 N 4.89 1.19 1.45 5.00 0.00 -1.16 -3.04 103.07 111.38 3bud h GLY 417 Ca 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 47.33 46.67 3bud h GLY 417 CO 0.00 0.62 0.00 1.58 0.00 0.00 0.00 176.54 178.74 3bud n TYR 418 N -4.32 0.00 0.33 5.60 4.11 -1.03 -1.40 117.16 120.45 3bud n TYR 418 Ca 0.06 0.00 0.12 0.00 -0.00 0.00 0.00 57.90 58.08 3bud n TYR 418 Cb 0.19 -0.22 0.54 0.00 -0.00 0.00 0.00 39.34 39.85 3bud n TYR 418 CO 0.00 0.00 0.00 1.88 -0.00 0.00 0.00 176.86 178.74 3bud h TYR 419 N 0.00 0.00 0.00 -3.48 0.05 -1.81 -3.35 116.97 108.39 3bud h TYR 419 Ca 0.00 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.78 3bud h TYR 419 Cb 0.13 0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.87 3bud h TYR 419 CO 0.00 0.00 -0.63 2.41 -1.05 0.00 0.00 178.16 178.89 3bud n THR 420 N -2.30 0.00 -1.57 -2.88 -1.04 -0.49 -2.12 114.28 103.88 3bud n THR 420 Ca 0.01 0.00 -0.45 0.00 -2.04 0.00 0.00 64.05 61.57 3bud n THR 420 Cb 0.18 -0.57 -0.02 0.00 -1.82 0.00 0.00 70.33 68.10 3bud n THR 420 CO 0.00 0.00 0.00 -1.20 -0.64 0.00 0.00 175.07 173.23 3bud n SER 421 N -1.42 1.01 -3.66 8.00 7.64 -0.93 -2.66 113.62 121.61 3bud n SER 421 Ca 0.00 1.17 -0.30 0.00 1.01 0.00 0.00 58.87 60.75 3bud n SER 421 Cb 0.30 -1.25 0.04 0.00 -1.01 0.00 0.00 64.21 62.29 3bud n SER 421 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 3bud n ARG 422 N 0.76 -1.43 0.28 1.43 3.00 -1.26 -4.06 116.66 115.38 3bud n ARG 422 Ca 0.11 0.49 0.17 0.00 -0.01 0.00 0.00 57.85 58.60 3bud n ARG 422 Cb 0.31 -4.29 0.76 0.00 0.00 0.00 0.00 32.46 29.24 3bud n ARG 422 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.63 176.63 3bud h PRO 423 N -1.83 0.00 -0.49 5.56 0.13 -1.83 -2.48 132.00 131.06 3bud h PRO 423 Ca -0.66 0.00 0.03 0.00 -0.87 0.00 0.00 66.00 64.50 3bud h PRO 423 Cb 1.36 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.45 3bud h PRO 423 CO 0.48 0.04 0.27 -0.92 -0.23 0.00 0.00 178.00 177.65 3bud h TYR 424 N 0.00 0.51 0.00 1.56 3.20 -1.89 -1.53 116.97 118.81 3bud h TYR 424 Ca -0.00 0.02 -0.19 0.00 3.14 0.00 0.00 58.73 61.70 3bud h TYR 424 Cb 0.43 -0.16 -0.03 0.00 1.54 0.00 0.00 36.73 38.52 3bud h TYR 424 CO 0.00 0.27 -0.94 0.45 -1.64 0.00 0.00 178.16 176.30 3bud h HIS 425 N 0.54 0.00 -0.49 -3.82 3.86 -1.82 -0.97 115.15 112.44 3bud h HIS 425 Ca 0.21 0.00 0.05 0.00 -1.16 0.00 0.00 60.37 59.47 3bud h HIS 425 Cb 0.07 0.00 -0.05 0.00 1.06 0.00 0.00 27.41 28.49 3bud h HIS 425 CO -0.08 0.88 0.22 0.87 0.86 0.00 0.00 177.93 180.68 3bud h LYS 426 N 0.00 0.41 -0.42 2.45 1.57 -1.33 0.68 116.57 119.94 3bud h LYS 426 Ca -0.03 -0.02 -0.09 0.00 -1.87 0.00 0.00 60.65 58.63 3bud h LYS 426 Cb 1.70 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 33.90 3bud h LYS 426 CO 0.11 0.27 -0.11 -0.09 -0.57 0.00 0.00 179.45 179.06 3bud h ARG 427 N 0.42 0.81 -0.93 3.15 9.65 -1.09 -3.04 114.38 123.36 3bud h ARG 427 Ca 0.23 -0.31 0.08 0.00 -1.10 0.00 0.00 59.98 58.87 3bud h ARG 427 Cb 0.18 -0.04 -0.06 0.00 -1.39 0.00 0.00 29.97 28.66 3bud h ARG 427 CO -0.19 0.94 0.60 1.98 2.80 0.00 0.00 179.97 186.09 3bud h MET 428 N 0.63 0.98 -0.69 0.20 4.05 -0.84 -1.60 114.93 117.65 3bud h MET 428 Ca 0.10 -0.06 0.11 0.00 -0.28 0.00 0.00 59.70 59.57 3bud h MET 428 Cb 0.64 -0.22 -0.08 0.00 -0.80 0.00 0.00 31.60 31.14 3bud h MET 428 CO 0.04 0.65 0.30 0.22 0.23 0.00 0.00 176.91 178.35 3bud h ASP 429 N 1.01 0.34 -0.11 1.39 3.58 -0.75 -0.49 116.42 121.39 3bud h ASP 429 Ca 0.41 0.08 -0.18 0.00 0.42 0.00 0.00 57.03 57.77 3bud h ASP 429 Cb 0.27 0.04 -0.00 0.00 1.72 0.00 0.00 39.33 41.36 3bud h ASP 429 CO -0.17 0.18 -0.57 0.03 -2.88 0.00 0.00 179.24 175.83 3bud h ARG 430 N 0.50 0.70 0.34 0.28 2.47 -1.32 0.84 114.38 118.20 3bud h ARG 430 Ca 0.36 -0.46 -0.01 0.00 -1.26 0.00 0.00 59.98 58.60 3bud h ARG 430 Cb 0.45 0.06 0.00 0.00 -1.65 0.00 0.00 29.97 28.83 3bud h ARG 430 CO -0.32 1.08 -0.18 0.28 0.56 0.00 0.00 179.97 181.39 3bud h VAL 431 N 0.53 0.63 -0.93 2.04 2.07 -1.09 -2.69 116.25 116.81 3bud h VAL 431 Ca 0.00 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.53 3bud h VAL 431 Cb 1.15 0.63 -0.05 0.00 -1.52 0.00 0.00 31.29 31.51 3bud h VAL 431 CO 0.12 0.00 0.61 0.25 0.02 0.00 0.00 177.57 178.57 3bud h LEU 432 N -0.48 1.07 -0.66 2.57 5.85 -1.07 -1.49 115.31 121.11 3bud h LEU 432 Ca -0.04 -0.03 0.13 0.00 0.84 0.00 0.00 57.88 58.77 3bud h LEU 432 Cb 0.38 -0.27 -0.13 0.00 0.37 0.00 0.00 40.66 41.01 3bud h LEU 432 CO 0.06 0.78 -0.22 -0.03 -0.34 0.00 0.00 178.44 178.69 3bud h MET 433 N 1.26 -0.05 -0.39 1.25 4.05 -0.75 0.21 114.93 120.52 3bud h MET 433 Ca 0.34 0.00 -0.16 0.00 -0.28 0.00 0.00 59.70 59.60 3bud h MET 433 Cb -0.14 0.01 -0.01 0.00 -0.80 0.00 0.00 31.60 30.67 3bud h MET 433 CO -0.07 -0.03 -0.38 1.25 0.23 0.00 0.00 176.91 177.91 3bud h HIS 434 N -0.05 1.13 -0.13 1.39 -0.00 -1.08 -2.63 115.15 113.78 3bud h HIS 434 Ca 0.30 -0.34 -0.11 0.00 -0.00 0.00 0.00 60.37 60.23 3bud h HIS 434 Cb 0.52 -0.24 -0.01 0.00 -0.00 0.00 0.00 27.41 27.68 3bud h HIS 434 CO -0.58 1.17 -0.40 1.88 -0.00 0.00 0.00 177.93 180.01 3bud h TYR 435 N 0.76 0.33 0.15 5.26 0.05 -0.48 -0.44 116.97 122.61 3bud h TYR 435 Ca 0.06 -0.09 -0.01 0.00 0.05 0.00 0.00 58.73 58.75 3bud h TYR 435 Cb 0.98 -0.07 0.00 0.00 1.01 0.00 0.00 36.73 38.64 3bud h TYR 435 CO 0.06 0.64 -0.07 0.28 -1.05 0.00 0.00 178.16 178.02 3bud h VAL 436 N 0.24 0.91 -0.34 -2.88 2.07 -0.95 -0.19 116.25 115.11 3bud h VAL 436 Ca 0.02 -0.27 0.07 0.00 0.82 0.00 0.00 66.70 67.34 3bud h VAL 436 Cb 0.81 1.08 -0.06 0.00 -1.52 0.00 0.00 31.29 31.59 3bud h VAL 436 CO 0.06 0.06 -0.07 -0.09 0.02 0.00 0.00 177.57 177.56 3bud h ARG 437 N -0.33 0.02 -0.53 1.57 2.43 -1.22 -0.89 114.38 115.43 3bud h ARG 437 Ca -0.02 -0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.13 3bud h ARG 437 Cb 0.26 -0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 29.78 3bud h ARG 437 CO 0.03 0.01 0.26 0.00 -1.51 0.00 0.00 179.97 178.77 3bud h ALA 438 N 1.33 0.68 -0.19 2.80 0.00 -1.00 0.51 119.26 123.40 3bud h ALA 438 Ca 0.16 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 3bud h ALA 438 Cb 0.25 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 3bud h ALA 438 CO -0.34 0.24 0.06 0.00 0.00 0.00 0.00 179.25 179.22 3bud h ALA 439 N 1.10 0.24 -0.84 0.00 0.00 -0.84 0.81 119.26 119.74 3bud h ALA 439 Ca 0.18 -0.13 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 3bud h ALA 439 Cb 0.11 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 17.79 3bud h ALA 439 CO -0.02 -0.14 0.40 0.93 0.00 0.00 0.00 179.25 180.42 3bud h GLU 440 N 0.13 1.20 0.14 0.00 5.08 -1.05 -2.23 114.58 117.85 3bud h GLU 440 Ca 0.06 -0.18 -0.01 0.00 -1.00 0.00 0.00 59.36 58.24 3bud h GLU 440 Cb 0.22 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 29.26 3bud h GLU 440 CO -0.00 0.92 -0.07 1.98 -1.00 0.00 0.00 179.01 180.84 3bud h MET 441 N 1.19 -0.18 -1.00 2.33 4.05 -0.77 -2.30 114.93 118.25 3bud h MET 441 Ca 0.29 0.01 0.12 0.00 -0.28 0.00 0.00 59.70 59.84 3bud h MET 441 Cb 0.12 0.04 -0.08 0.00 -0.80 0.00 0.00 31.60 30.87 3bud h MET 441 CO -0.04 0.27 0.63 -0.07 0.23 0.00 0.00 176.91 177.93 3bud h LEU 442 N -0.76 0.92 0.00 3.39 3.38 -0.86 -1.93 115.31 119.45 3bud h LEU 442 Ca -0.02 0.05 0.00 0.00 0.09 0.00 0.00 57.88 58.00 3bud h LEU 442 Cb 0.53 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.15 3bud h LEU 442 CO 0.03 0.49 -0.18 -1.54 0.09 0.00 0.00 178.44 177.33 3bud n SER 443 N -4.61 0.66 0.22 -0.43 3.41 -0.84 -3.84 113.62 108.19 3bud n SER 443 Ca 0.19 0.41 0.09 0.00 -0.26 0.00 0.00 58.87 59.30 3bud n SER 443 Cb 0.36 -0.47 0.51 0.00 -0.26 0.00 0.00 64.21 64.35 3bud n SER 443 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3bud h ALA 444 N 2.61 1.19 0.00 7.33 0.00 -0.74 -3.18 119.26 126.47 3bud h ALA 444 Ca 0.00 -0.22 -0.04 0.00 0.00 0.00 0.00 54.91 54.65 3bud h ALA 444 Cb 0.70 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 3bud h ALA 444 CO 0.00 0.31 -0.17 -1.49 0.00 0.00 0.00 179.25 177.89 3bud h TRP 445 N 0.00 0.00 -2.90 0.00 4.06 -1.67 -3.44 115.95 112.01 3bud h TRP 445 Ca -0.00 0.00 -0.62 0.00 2.06 0.00 0.00 58.89 60.32 3bud h TRP 445 Cb 0.60 0.00 -0.17 0.00 -1.00 0.00 0.00 29.16 28.59 3bud h TRP 445 CO 0.00 0.17 -0.80 -1.01 -3.56 0.00 0.00 178.44 173.25 3bud s HIS 446 N -4.40 2.24 0.11 0.49 3.76 -1.20 -5.09 115.29 111.19 3bud s HIS 446 Ca -0.03 -0.36 -0.28 0.00 -0.15 0.00 0.00 55.06 54.24 3bud s HIS 446 Cb 0.14 -1.06 -0.06 0.00 1.11 0.00 0.00 32.58 32.71 3bud s HIS 446 CO 0.65 0.55 0.87 -1.12 -0.85 0.00 0.00 174.74 174.83 3bud s SER 447 N -2.94 7.39 -0.03 1.40 0.01 -1.26 -4.99 113.70 113.28 3bud s SER 447 Ca 0.23 1.66 0.04 0.00 1.31 0.00 0.00 55.95 59.19 3bud s SER 447 Cb -0.07 -2.54 -0.03 0.00 0.21 0.00 0.00 66.02 63.60 3bud s SER 447 CO 0.11 0.02 -0.13 0.26 0.41 0.00 0.00 173.24 173.91 3bud s TRP 448 N -0.27 2.73 0.46 2.43 0.52 -1.26 -5.04 118.94 118.51 3bud s TRP 448 Ca 0.42 -0.14 -0.25 0.00 0.02 0.00 0.00 56.10 56.15 3bud s TRP 448 Cb -0.22 -1.61 -0.08 0.00 -1.15 0.00 0.00 33.47 30.40 3bud s TRP 448 CO 0.27 0.23 1.43 -3.47 0.02 0.00 0.00 176.95 175.43 3bud n ASP 449 N 2.10 3.27 -0.24 2.95 2.03 -1.26 -4.31 116.55 121.10 3bud n ASP 449 Ca -0.17 1.11 0.21 0.00 0.52 0.00 0.00 54.79 56.46 3bud n ASP 449 Cb 0.52 -1.60 0.55 0.00 -0.72 0.00 0.00 41.12 39.87 3bud n ASP 449 CO 0.00 0.00 0.00 1.23 -1.92 0.00 0.00 177.20 176.51 3bud h GLY 450 N 2.22 0.74 2.00 0.27 0.00 -2.01 -0.39 103.07 105.89 3bud h GLY 450 Ca -0.51 -0.15 -0.01 0.00 0.00 0.00 0.00 47.33 46.66 3bud h GLY 450 CO 0.61 -0.02 -0.03 -0.33 0.00 0.00 0.00 176.54 176.77 3bud h MET 451 N 0.33 0.00 0.00 4.80 2.86 -2.05 -1.68 114.93 119.19 3bud h MET 451 Ca 0.47 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 58.11 3bud h MET 451 Cb 1.30 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.96 3bud h MET 451 CO -0.16 0.03 0.00 0.00 1.06 0.00 0.00 176.91 177.84 3bud h ALA 452 N 1.97 1.00 -4.27 6.32 0.00 -1.43 -3.47 119.26 119.39 3bud h ALA 452 Ca -0.00 0.00 -0.35 0.00 0.00 0.00 0.00 54.91 54.56 3bud h ALA 452 Cb 0.21 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 3bud h ALA 452 CO 0.00 0.00 -0.50 0.54 0.00 0.00 0.00 179.25 179.30 3bud n ARG 453 N -2.72 -3.19 0.09 0.00 1.74 -0.63 -4.90 116.66 107.05 3bud n ARG 453 Ca 0.01 0.73 -0.12 0.00 -0.77 0.00 0.00 57.85 57.70 3bud n ARG 453 Cb 0.28 -5.45 -0.08 0.00 -1.02 0.00 0.00 32.46 26.19 3bud n ARG 453 CO 0.00 0.00 0.00 0.82 -1.52 0.00 0.00 177.63 176.93 3bud h ILE 454 N -0.64 0.88 -0.81 0.55 1.08 -1.85 -2.28 117.51 114.44 3bud h ILE 454 Ca -0.43 -0.85 0.05 0.00 -0.39 0.00 0.00 64.86 63.23 3bud h ILE 454 Cb 1.30 1.35 -0.05 0.00 -3.07 0.00 0.00 36.82 36.35 3bud h ILE 454 CO 0.50 0.18 0.50 -0.33 -0.69 0.00 0.00 178.15 178.31 3bud h GLU 455 N -0.72 0.92 0.17 2.37 3.07 -1.94 -0.95 114.58 117.50 3bud h GLU 455 Ca -0.03 -0.06 0.00 0.00 -0.50 0.00 0.00 59.36 58.78 3bud h GLU 455 Cb 0.50 -0.21 -0.01 0.00 -0.84 0.00 0.00 28.75 28.19 3bud h GLU 455 CO 0.04 0.61 -0.14 1.49 -1.40 0.00 0.00 179.01 179.62 3bud h GLU 456 N 0.95 -0.30 -0.63 2.33 4.81 -1.96 -0.13 114.58 119.65 3bud h GLU 456 Ca 0.34 0.02 -0.06 0.00 -0.13 0.00 0.00 59.36 59.53 3bud h GLU 456 Cb 0.09 0.07 -0.03 0.00 0.63 0.00 0.00 28.75 29.51 3bud h GLU 456 CO -0.14 -0.20 0.14 0.00 -0.73 0.00 0.00 179.01 178.07 3bud h ARG 457 N -0.31 0.99 -0.43 1.92 -0.00 -1.04 -2.20 114.38 113.30 3bud h ARG 457 Ca -0.00 -0.23 -0.11 0.00 -0.50 0.00 0.00 59.98 59.14 3bud h ARG 457 Cb 0.29 -0.14 -0.01 0.00 0.00 0.00 0.00 29.97 30.11 3bud h ARG 457 CO -0.02 0.89 -0.15 -0.07 0.00 0.00 0.00 179.97 180.62 3bud h LEU 458 N 0.94 0.87 -0.33 3.04 3.38 -1.04 -1.06 115.31 121.11 3bud h LEU 458 Ca 0.20 -0.38 0.00 0.00 0.09 0.00 0.00 57.88 57.79 3bud h LEU 458 Cb 0.35 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.85 3bud h LEU 458 CO 0.00 1.06 0.21 -0.08 0.09 0.00 0.00 178.44 179.72 3bud h GLU 459 N 0.68 0.45 -0.21 1.13 4.81 -0.88 -0.02 114.58 120.53 3bud h GLU 459 Ca 0.10 -0.03 0.05 0.00 -0.13 0.00 0.00 59.36 59.35 3bud h GLU 459 Cb 0.70 -0.10 -0.05 0.00 0.63 0.00 0.00 28.75 29.93 3bud h GLU 459 CO 0.05 0.31 -0.12 0.37 -0.73 0.00 0.00 179.01 178.90 3bud h GLN 460 N 0.45 -0.10 -0.49 1.92 4.15 -1.28 -0.58 115.11 119.18 3bud h GLN 460 Ca 0.12 0.01 0.02 0.00 0.77 0.00 0.00 58.65 59.57 3bud h GLN 460 Cb -0.03 0.02 -0.03 0.00 0.21 0.00 0.00 27.48 27.65 3bud h GLN 460 CO -0.03 -0.06 0.29 0.00 -1.93 0.00 0.00 178.83 177.10 3bud h ALA 461 N 1.07 0.62 -0.48 3.38 0.00 -0.86 -1.19 119.26 121.81 3bud h ALA 461 Ca 0.12 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 3bud h ALA 461 Cb 0.27 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 3bud h ALA 461 CO -0.27 -0.01 0.21 0.00 0.00 0.00 0.00 179.25 179.18 3bud h ARG 462 N 0.58 0.69 -0.50 0.00 3.08 -0.83 -2.04 114.38 115.36 3bud h ARG 462 Ca 0.20 -0.11 -0.12 0.00 0.07 0.00 0.00 59.98 60.01 3bud h ARG 462 Cb 0.02 -0.12 -0.02 0.00 0.08 0.00 0.00 29.97 29.93 3bud h ARG 462 CO -0.09 0.60 -0.17 0.00 -1.07 0.00 0.00 179.97 179.24 3bud h ARG 463 N 0.62 0.98 -0.31 0.04 3.08 -0.80 0.19 114.38 118.18 3bud h ARG 463 Ca 0.16 -0.39 -0.16 0.00 0.07 0.00 0.00 59.98 59.65 3bud h ARG 463 Cb 0.15 -0.05 -0.00 0.00 0.08 0.00 0.00 29.97 30.15 3bud h ARG 463 CO -0.02 1.07 -0.45 0.93 -1.07 0.00 0.00 179.97 180.43 3bud h GLU 464 N 0.86 0.86 -0.74 0.04 4.39 -1.11 0.74 114.58 119.62 3bud h GLU 464 Ca 0.12 -0.50 -0.06 0.00 0.34 0.00 0.00 59.36 59.26 3bud h GLU 464 Cb 0.74 0.04 -0.03 0.00 -0.10 0.00 0.00 28.75 29.40 3bud h GLU 464 CO 0.06 1.14 0.23 1.25 -1.16 0.00 0.00 179.01 180.53 3bud h LEU 465 N 0.64 1.08 -0.45 1.33 5.85 -1.34 -2.60 115.31 119.81 3bud h LEU 465 Ca 0.03 -0.20 -0.05 0.00 0.84 0.00 0.00 57.88 58.49 3bud h LEU 465 Cb 1.05 -0.28 -0.02 0.00 0.37 0.00 0.00 40.66 41.78 3bud h LEU 465 CO 0.10 1.00 0.07 0.28 -0.34 0.00 0.00 178.44 179.55 3bud h SER 466 N 1.10 0.72 -0.71 1.25 0.02 -0.69 -2.48 113.55 112.76 3bud h SER 466 Ca 0.24 -0.26 0.07 0.00 -0.84 0.00 0.00 61.79 61.00 3bud h SER 466 Cb 0.31 -0.19 -0.06 0.00 0.14 0.00 0.00 62.40 62.59 3bud h SER 466 CO -0.01 0.80 0.39 0.25 -1.14 0.00 0.00 176.83 177.12 3bud h LEU 467 N 0.61 0.56 -1.20 5.07 5.85 -0.75 -2.12 115.31 123.34 3bud h LEU 467 Ca 0.14 0.04 0.00 0.00 0.84 0.00 0.00 57.88 58.90 3bud h LEU 467 Cb 0.39 -0.07 0.00 0.00 0.37 0.00 0.00 40.66 41.35 3bud h LEU 467 CO 0.01 0.35 0.00 0.15 -0.34 0.00 0.00 178.44 178.60 3bud h PHE 468 N 0.69 0.00 0.00 1.25 3.57 -1.05 -1.72 116.94 119.69 3bud h PHE 468 Ca 0.33 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.83 3bud h PHE 468 Cb 0.26 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.00 3bud h PHE 468 CO -0.08 0.00 0.00 1.04 -2.23 0.00 0.00 178.31 177.04 3bud n GLN 469 N -2.45 0.15 -1.42 1.11 1.13 -0.79 -1.04 117.38 114.06 3bud n GLN 469 Ca 0.01 0.40 -0.39 0.00 -1.94 0.00 0.00 57.00 55.08 3bud n GLN 469 Cb 0.18 -1.79 0.03 0.00 0.11 0.00 0.00 30.24 28.76 3bud n GLN 469 CO 0.00 0.00 0.00 1.58 -1.44 0.00 0.00 177.06 177.20 3bud n HIS 470 N -2.07 -1.16 1.63 1.08 -0.00 -0.65 -0.71 115.22 113.33 3bud n HIS 470 Ca 0.02 0.47 0.02 0.00 -0.00 0.00 0.00 57.72 58.23 3bud n HIS 470 Cb 0.20 -1.90 0.12 0.00 -0.00 0.00 0.00 29.99 28.40 3bud n HIS 470 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 3bud n HIS 471 N -1.53 0.00 -0.10 1.57 1.44 -1.19 -1.07 115.22 114.34 3bud n HIS 471 Ca 0.11 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.82 3bud n HIS 471 Cb 0.46 0.00 0.00 0.00 0.12 0.00 0.00 29.99 30.57 3bud n HIS 471 CO 0.00 0.00 0.00 -0.25 -2.81 0.00 0.00 176.34 173.28 3bud n ASP 472 N -0.57 1.60 0.00 4.39 8.00 -1.26 -4.72 116.55 123.99 3bud n ASP 472 Ca 0.03 -1.71 0.00 0.00 0.71 0.00 0.00 54.79 53.82 3bud n ASP 472 Cb 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.11 3bud n ASP 472 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3bud n GLY 473 N -0.35 0.33 0.36 0.44 0.00 -0.23 -3.21 105.19 102.52 3bud n GLY 473 Ca 0.00 0.00 0.19 0.00 0.00 0.00 0.00 46.02 46.21 3bud n GLY 473 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 3bud h ILE 474 N 0.00 0.63 0.00 -0.61 2.10 -1.10 -0.89 117.51 117.64 3bud h ILE 474 Ca 0.00 0.00 0.00 0.00 1.08 0.00 0.00 64.86 65.94 3bud h ILE 474 Cb 0.00 0.76 0.00 0.00 -1.09 0.00 0.00 36.82 36.49 3bud h ILE 474 CO 0.00 0.00 0.00 0.71 -1.08 0.00 0.00 178.15 177.78 3bud h THR 475 N 0.00 0.00 -2.70 2.19 1.35 -1.83 -3.42 112.91 108.50 3bud h THR 475 Ca 0.19 -0.22 -0.24 0.00 -0.55 0.00 0.00 66.41 65.58 3bud h THR 475 Cb 0.84 1.14 0.03 0.00 -1.73 0.00 0.00 68.15 68.43 3bud h THR 475 CO -0.00 0.00 -0.36 0.61 -0.25 0.00 0.00 175.52 175.52 3bud n GLY 476 N -0.56 -0.05 0.90 5.82 0.00 -0.34 -4.40 105.19 106.56 3bud n GLY 476 Ca -0.01 -0.26 0.08 0.00 0.00 0.00 0.00 46.02 45.83 3bud n GLY 476 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3bud n THR 477 N -4.00 2.31 -3.71 2.61 -2.24 -1.25 -4.54 114.28 103.45 3bud n THR 477 Ca -0.08 -1.94 -0.21 0.00 -2.27 0.00 0.00 64.05 59.55 3bud n THR 477 Cb 0.58 -0.26 -0.01 0.00 -2.10 0.00 0.00 70.33 68.53 3bud n THR 477 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3bud s ALA 478 N -2.86 3.93 0.78 6.98 0.00 -1.20 -4.88 121.76 124.52 3bud s ALA 478 Ca 0.42 -1.20 -0.14 0.00 0.00 0.00 0.00 51.96 51.04 3bud s ALA 478 Cb 0.35 -1.81 0.06 0.00 0.00 0.00 0.00 23.12 21.71 3bud s ALA 478 CO 0.08 0.11 1.14 1.63 0.00 0.00 0.00 175.76 178.72 3bud n LYS 479 N -1.56 0.30 -0.22 0.00 5.02 -0.19 -4.70 118.16 116.80 3bud n LYS 479 Ca -0.06 0.17 -0.00 0.00 -2.02 0.00 0.00 58.31 56.40 3bud n LYS 479 Cb 0.57 -2.38 0.06 0.00 -0.02 0.00 0.00 35.03 33.26 3bud n LYS 479 CO 0.00 0.00 0.00 1.15 -0.52 0.00 0.00 177.40 178.03 3bud h THR 480 N -0.69 0.32 0.00 -0.18 2.02 -1.94 -0.40 112.91 112.03 3bud h THR 480 Ca -0.47 0.00 -0.05 0.00 0.77 0.00 0.00 66.41 66.66 3bud h THR 480 Cb 1.31 0.32 -0.01 0.00 -1.74 0.00 0.00 68.15 68.03 3bud h THR 480 CO 0.46 0.00 -0.24 1.12 0.37 0.00 0.00 175.52 177.23 3bud h HIS 481 N -0.02 0.00 -0.03 3.16 2.07 -1.96 -1.90 115.15 116.47 3bud h HIS 481 Ca 0.31 0.00 -0.17 0.00 -2.85 0.00 0.00 60.37 57.67 3bud h HIS 481 Cb 0.49 0.00 0.01 0.00 2.57 0.00 0.00 27.41 30.49 3bud h HIS 481 CO -0.55 0.24 -0.63 0.28 -3.07 0.00 0.00 177.93 174.21 3bud h VAL 482 N 0.00 1.39 -0.60 6.12 2.07 -1.45 -1.98 116.25 121.79 3bud h VAL 482 Ca -0.00 -2.02 0.08 0.00 0.82 0.00 0.00 66.70 65.58 3bud h VAL 482 Cb 0.66 2.44 -0.07 0.00 -1.52 0.00 0.00 31.29 32.80 3bud h VAL 482 CO 0.03 0.60 0.26 0.58 0.02 0.00 0.00 177.57 179.06 3bud h VAL 483 N 0.03 0.83 -0.60 2.57 2.07 -0.83 -0.41 116.25 119.91 3bud h VAL 483 Ca -0.07 -0.16 0.09 0.00 0.82 0.00 0.00 66.70 67.38 3bud h VAL 483 Cb 1.31 0.32 -0.07 0.00 -1.52 0.00 0.00 31.29 31.34 3bud h VAL 483 CO 0.13 0.08 0.24 0.58 0.02 0.00 0.00 177.57 178.62 3bud h VAL 484 N 0.46 0.80 -0.29 2.57 2.07 -1.28 -0.50 116.25 120.09 3bud h VAL 484 Ca 0.29 -0.15 0.01 0.00 0.82 0.00 0.00 66.70 67.67 3bud h VAL 484 Cb 0.32 0.33 -0.02 0.00 -1.52 0.00 0.00 31.29 30.40 3bud h VAL 484 CO -0.26 0.08 0.18 -0.78 0.02 0.00 0.00 177.57 176.81 3bud h ASP 485 N 0.43 0.31 -0.89 0.57 3.58 -0.49 0.57 116.42 120.49 3bud h ASP 485 Ca 0.30 -0.01 0.02 0.00 0.42 0.00 0.00 57.03 57.76 3bud h ASP 485 Cb 0.35 -0.07 -0.05 0.00 1.72 0.00 0.00 39.33 41.27 3bud h ASP 485 CO -0.28 0.22 0.59 1.88 -2.88 0.00 0.00 179.24 178.77 3bud h TYR 486 N 0.37 1.11 -0.19 0.28 0.05 -0.67 -1.12 116.97 116.80 3bud h TYR 486 Ca 0.11 0.03 -0.01 0.00 0.05 0.00 0.00 58.73 58.90 3bud h TYR 486 Cb -0.03 -0.37 -0.01 0.00 1.01 0.00 0.00 36.73 37.33 3bud h TYR 486 CO -0.06 0.67 0.08 1.49 -1.05 0.00 0.00 178.16 179.29 3bud h GLU 487 N 1.17 0.28 -0.56 4.88 4.81 -0.66 0.03 114.58 124.54 3bud h GLU 487 Ca 0.34 -0.05 0.04 0.00 -0.13 0.00 0.00 59.36 59.57 3bud h GLU 487 Cb -0.08 -0.05 -0.05 0.00 0.63 0.00 0.00 28.75 29.21 3bud h GLU 487 CO -0.09 0.34 0.30 1.96 -0.73 0.00 0.00 179.01 180.79 3bud h GLN 488 N 0.17 0.56 -0.58 1.92 4.20 -0.62 0.10 115.11 120.87 3bud h GLN 488 Ca 0.06 -0.03 -0.01 0.00 0.06 0.00 0.00 58.65 58.73 3bud h GLN 488 Cb 0.15 -0.13 -0.03 0.00 0.30 0.00 0.00 27.48 27.78 3bud h GLN 488 CO -0.01 0.37 0.31 0.00 -0.67 0.00 0.00 178.83 178.84 3bud h ARG 489 N 0.58 0.81 -0.27 1.46 3.08 -1.01 -1.63 114.38 117.40 3bud h ARG 489 Ca 0.24 -0.10 -0.10 0.00 0.07 0.00 0.00 59.98 60.10 3bud h ARG 489 Cb 0.13 -0.16 -0.01 0.00 0.08 0.00 0.00 29.97 30.01 3bud h ARG 489 CO -0.15 0.63 -0.25 0.52 -1.07 0.00 0.00 179.97 179.64 3bud h MET 490 N 0.78 0.52 -0.51 0.04 2.86 -0.36 -1.22 114.93 117.04 3bud h MET 490 Ca 0.20 -0.20 -0.02 0.00 -2.06 0.00 0.00 59.70 57.62 3bud h MET 490 Cb 0.06 -0.03 -0.02 0.00 0.06 0.00 0.00 31.60 31.67 3bud h MET 490 CO -0.03 0.73 0.24 0.37 1.06 0.00 0.00 176.91 179.27 3bud h GLN 491 N 0.46 0.74 -0.72 1.72 5.75 -0.46 0.32 115.11 122.91 3bud h GLN 491 Ca 0.07 -0.11 -0.01 0.00 -0.15 0.00 0.00 58.65 58.44 3bud h GLN 491 Cb 0.68 -0.13 -0.03 0.00 1.07 0.00 0.00 27.48 29.07 3bud h GLN 491 CO 0.05 0.62 0.41 0.93 -2.65 0.00 0.00 178.83 178.19 3bud h GLU 492 N 0.68 0.99 -0.71 1.69 4.39 -1.06 -1.64 114.58 118.92 3bud h GLU 492 Ca 0.17 -0.10 0.02 0.00 0.34 0.00 0.00 59.36 59.79 3bud h GLU 492 Cb 0.13 -0.20 -0.04 0.00 -0.10 0.00 0.00 28.75 28.54 3bud h GLU 492 CO -0.02 0.72 0.46 0.00 -1.16 0.00 0.00 179.01 179.01 3bud h ALA 493 N 1.21 0.91 -0.33 3.43 0.00 -0.78 -0.14 119.26 123.56 3bud h ALA 493 Ca 0.25 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.13 3bud h ALA 493 Cb 0.01 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.51 3bud h ALA 493 CO -0.04 0.29 0.22 -0.07 0.00 0.00 0.00 179.25 179.64 3bud h LEU 494 N 0.93 0.38 -0.63 0.00 3.38 -0.57 0.01 115.31 118.81 3bud h LEU 494 Ca 0.27 -0.01 0.02 0.00 0.09 0.00 0.00 57.88 58.24 3bud h LEU 494 Cb -0.06 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 40.56 3bud h LEU 494 CO -0.08 0.28 0.40 0.11 0.09 0.00 0.00 178.44 179.24 3bud h LYS 495 N 0.44 0.78 -0.44 1.13 1.57 -0.98 -0.86 116.57 118.21 3bud h LYS 495 Ca 0.12 -0.05 0.05 0.00 -1.87 0.00 0.00 60.65 58.91 3bud h LYS 495 Cb -0.05 -0.18 -0.05 0.00 0.08 0.00 0.00 32.23 32.04 3bud h LYS 495 CO -0.03 0.52 0.16 0.00 -0.57 0.00 0.00 179.45 179.54 3bud h ALA 496 N 1.25 0.53 -0.47 3.86 0.00 -0.69 -1.09 119.26 122.66 3bud h ALA 496 Ca 0.24 0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.20 3bud h ALA 496 Cb -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 3bud h ALA 496 CO -0.08 -0.22 0.29 0.00 0.00 0.00 0.00 179.25 179.24 3bud h GLN 498 N 0.63 0.35 -0.17 0.00 4.15 -0.86 0.97 115.11 120.17 3bud h GLN 498 Ca 0.17 -0.02 0.05 0.00 0.77 0.00 0.00 58.65 59.61 3bud h GLN 498 Cb -0.03 -0.08 -0.05 0.00 0.21 0.00 0.00 27.48 27.53 3bud h GLN 498 CO -0.03 0.23 -0.13 1.98 -1.93 0.00 0.00 178.83 178.95 3bud h MET 499 N 0.36 -0.13 -0.28 1.69 4.05 -1.03 0.49 114.93 120.07 3bud h MET 499 Ca 0.10 0.01 -0.01 0.00 -0.28 0.00 0.00 59.70 59.52 3bud h MET 499 Cb -0.04 0.03 -0.01 0.00 -0.80 0.00 0.00 31.60 30.78 3bud h MET 499 CO -0.02 -0.09 0.15 0.28 0.23 0.00 0.00 176.91 177.46 3bud h VAL 500 N -0.14 1.13 0.02 -5.77 2.07 -1.10 -2.08 116.25 110.39 3bud h VAL 500 Ca 0.11 -0.36 -0.00 0.00 0.82 0.00 0.00 66.70 67.27 3bud h VAL 500 Cb 0.30 0.85 0.00 0.00 -1.52 0.00 0.00 31.29 30.92 3bud h VAL 500 CO -0.26 0.13 -0.01 0.24 0.02 0.00 0.00 177.57 177.69 3bud h MET 501 N 0.34 -0.03 -0.55 1.57 2.07 -0.51 -1.31 114.93 116.51 3bud h MET 501 Ca 0.10 0.00 -0.10 0.00 -2.07 0.00 0.00 59.70 57.63 3bud h MET 501 Cb 0.08 0.01 -0.02 0.00 -1.87 0.00 0.00 31.60 29.80 3bud h MET 501 CO -0.02 -0.00 -0.06 -0.56 1.07 0.00 0.00 176.91 177.34 3bud h GLN 502 N -0.05 1.01 -0.82 1.72 -0.00 -0.81 0.09 115.11 116.25 3bud h GLN 502 Ca -0.00 -0.35 0.03 0.00 -0.00 0.00 0.00 58.65 58.32 3bud h GLN 502 Cb 0.04 -0.08 -0.05 0.00 -0.00 0.00 0.00 27.48 27.40 3bud h GLN 502 CO 0.01 1.04 0.53 1.96 -0.00 0.00 0.00 178.83 182.36 3bud h GLN 503 N 0.89 1.00 -0.21 0.06 1.08 -1.33 -1.84 115.11 114.76 3bud h GLN 503 Ca 0.15 -0.06 -0.01 0.00 -1.45 0.00 0.00 58.65 57.27 3bud h GLN 503 Cb 0.62 -0.23 -0.01 0.00 -0.05 0.00 0.00 27.48 27.81 3bud h GLN 503 CO 0.04 0.66 0.08 0.77 -0.95 0.00 0.00 178.83 179.43 3bud h SER 504 N 1.03 0.30 -0.48 1.46 0.02 -0.60 -2.07 113.55 113.22 3bud h SER 504 Ca 0.32 -0.18 0.05 0.00 -0.84 0.00 0.00 61.79 61.14 3bud h SER 504 Cb -0.01 -0.08 -0.04 0.00 0.14 0.00 0.00 62.40 62.41 3bud h SER 504 CO -0.11 0.40 0.22 0.58 -1.14 0.00 0.00 176.83 176.79 3bud h VAL 505 N 0.19 0.93 -0.52 2.27 2.07 -0.81 -0.32 116.25 120.06 3bud h VAL 505 Ca 0.07 -0.15 0.04 0.00 0.82 0.00 0.00 66.70 67.48 3bud h VAL 505 Cb 0.20 0.45 -0.04 0.00 -1.52 0.00 0.00 31.29 30.38 3bud h VAL 505 CO -0.00 0.08 0.29 0.22 0.02 0.00 0.00 177.57 178.17 3bud h TYR 506 N 0.44 0.53 -0.47 1.57 3.20 -1.21 -1.59 116.97 119.44 3bud h TYR 506 Ca 0.21 0.02 -0.06 0.00 3.14 0.00 0.00 58.73 62.04 3bud h TYR 506 Cb 0.15 -0.16 -0.02 0.00 1.54 0.00 0.00 36.73 38.24 3bud h TYR 506 CO -0.12 0.28 0.04 -0.09 -1.64 0.00 0.00 178.16 176.63 3bud h ARG 507 N 0.56 0.80 0.00 1.82 2.43 -0.99 -2.69 114.38 116.31 3bud h ARG 507 Ca 0.22 -0.24 -0.04 0.00 -0.81 0.00 0.00 59.98 59.12 3bud h ARG 507 Cb 0.09 -0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 29.55 3bud h ARG 507 CO -0.13 0.83 -0.17 -0.07 -1.51 0.00 0.00 179.97 178.92 3bud h LEU 508 N 0.66 0.00 -2.98 3.80 3.38 -0.70 -3.26 115.31 116.21 3bud h LEU 508 Ca 0.14 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.11 3bud h LEU 508 Cb 0.44 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.19 3bud h LEU 508 CO 0.02 0.17 -0.01 0.18 0.09 0.00 0.00 178.44 178.89 3bud n LEU 509 N -3.43 2.25 -4.25 1.67 4.77 -0.63 -4.87 117.00 112.51 3bud n LEU 509 Ca -0.01 -2.87 -0.32 0.00 -0.03 0.00 0.00 56.01 52.79 3bud n LEU 509 Cb 0.35 -0.35 -0.17 0.00 -2.33 0.00 0.00 43.42 40.92 3bud n LEU 509 CO 0.31 0.67 -0.56 -0.89 -1.33 0.00 0.00 177.39 175.59 3bud s THR 510 N -2.51 2.06 -0.03 -5.08 2.01 -1.02 -0.09 115.64 110.98 3bud s THR 510 Ca 0.26 -1.05 -0.37 0.00 0.31 0.00 0.00 61.69 60.84 3bud s THR 510 Cb 0.23 -1.76 -0.15 0.00 0.01 0.00 0.00 72.50 70.83 3bud s THR 510 CO 0.02 0.57 1.56 1.17 -0.69 0.00 0.00 174.62 177.25 3bud n LYS 511 N 3.20 1.42 -0.35 4.92 4.81 -0.54 -4.72 118.16 126.90 3bud n LYS 511 Ca -0.18 0.52 0.10 0.00 -0.87 0.00 0.00 58.31 57.87 3bud n LYS 511 Cb 0.52 -2.22 0.27 0.00 0.02 0.00 0.00 35.03 33.63 3bud n LYS 511 CO 0.00 0.00 0.00 -1.35 1.17 0.00 0.00 177.40 177.22 3bud h PRO 512 N 6.12 0.83 0.00 1.64 0.11 -1.92 -0.84 132.00 137.94 3bud h PRO 512 Ca -0.47 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.59 3bud h PRO 512 Cb 1.31 -0.19 0.00 0.00 0.11 0.00 0.00 31.00 32.23 3bud h PRO 512 CO 0.87 0.55 0.00 -1.13 -0.21 0.00 0.00 178.00 178.08 3bud n SER 513 N -4.71 0.00 -0.10 -2.05 3.41 -1.26 -2.57 113.62 106.34 3bud n SER 513 Ca 0.21 0.50 -0.11 0.00 -0.26 0.00 0.00 58.87 59.21 3bud n SER 513 Cb 0.45 -0.50 -0.14 0.00 -0.26 0.00 0.00 64.21 63.76 3bud n SER 513 CO 0.00 0.00 0.00 -0.38 -0.16 0.00 0.00 175.04 174.50 3bud n ILE 514 N -1.50 1.31 -1.57 -1.33 5.41 -0.49 -4.99 119.36 116.20 3bud n ILE 514 Ca 0.04 -0.75 -0.54 0.00 1.00 0.00 0.00 62.75 62.51 3bud n ILE 514 Cb 0.20 -0.65 -0.07 0.00 -0.71 0.00 0.00 39.64 38.41 3bud n ILE 514 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 3bud n TYR 515 N -2.79 1.86 -3.40 1.39 9.36 -0.44 -4.92 117.16 118.22 3bud n TYR 515 Ca -0.33 0.38 -0.26 0.00 3.32 0.00 0.00 57.90 61.01 3bud n TYR 515 Cb 1.08 -2.51 -0.09 0.00 -0.63 0.00 0.00 39.34 37.20 3bud n TYR 515 CO 0.00 0.00 0.00 0.45 0.22 0.00 0.00 176.86 177.53 3bud n SER 516 N 7.48 0.47 -4.74 2.98 2.88 -1.26 -5.03 113.62 116.39 3bud n SER 516 Ca 0.34 -2.65 -0.41 0.00 -1.33 0.00 0.00 58.87 54.82 3bud n SER 516 Cb 0.18 -0.61 -0.04 0.00 -0.75 0.00 0.00 64.21 62.99 3bud n SER 516 CO 0.00 0.00 0.00 -2.16 -1.23 0.00 0.00 175.04 171.65 3bud s PRO 517 N -0.70 4.62 -0.35 -1.46 0.04 -1.26 -5.02 135.00 130.87 3bud s PRO 517 Ca 0.33 1.74 -0.12 0.00 0.04 0.00 0.00 61.00 62.98 3bud s PRO 517 Cb 0.08 -3.25 -0.00 0.00 0.04 0.00 0.00 34.50 31.36 3bud s PRO 517 CO -0.16 0.13 0.23 0.34 0.04 0.00 0.00 177.00 177.58 3bud s ASP 518 N -0.38 5.91 0.00 6.66 -1.08 -1.26 -5.00 116.67 121.52 3bud s ASP 518 Ca 0.48 -0.60 0.17 0.00 -0.52 0.00 0.00 52.55 52.07 3bud s ASP 518 Cb -0.30 -2.10 0.82 0.00 -1.46 0.00 0.00 42.92 39.88 3bud s ASP 518 CO 0.37 -0.28 1.49 0.49 0.52 0.00 0.00 175.17 177.76 3bud n PHE 519 N 5.07 0.00 0.89 -5.34 3.72 -1.26 -1.62 117.46 118.92 3bud n PHE 519 Ca -0.13 0.00 0.09 0.00 -0.05 0.00 0.00 57.45 57.36 3bud n PHE 519 Cb 0.49 -0.32 -0.11 0.00 -0.94 0.00 0.00 39.48 38.60 3bud n PHE 519 CO 0.00 0.00 0.00 -1.13 -0.05 0.00 0.00 176.76 175.58 3bud n SER 520 N -1.32 0.89 -4.80 4.37 3.41 -1.26 -4.98 113.62 109.92 3bud n SER 520 Ca 0.07 -0.94 -0.36 0.00 -0.26 0.00 0.00 58.87 57.38 3bud n SER 520 Cb 0.14 1.00 -0.06 0.00 -0.26 0.00 0.00 64.21 65.03 3bud n SER 520 CO 0.00 0.00 0.00 0.12 -0.16 0.00 0.00 175.04 175.00 3bud s PHE 521 N -2.78 3.59 -0.71 7.33 5.36 -0.64 -5.02 117.98 125.11 3bud s PHE 521 Ca 0.07 1.62 -0.17 0.00 -0.96 0.00 0.00 56.93 57.49 3bud s PHE 521 Cb 0.14 -2.81 0.14 0.00 -0.34 0.00 0.00 43.02 40.16 3bud s PHE 521 CO 0.77 0.18 0.77 -1.12 -1.46 0.00 0.00 175.22 174.36 3bud s SER 522 N -1.77 6.42 0.24 6.13 0.01 -1.26 -4.88 113.70 118.58 3bud s SER 522 Ca 0.51 -1.93 0.03 0.00 1.31 0.00 0.00 55.95 55.87 3bud s SER 522 Cb -0.16 -2.28 0.28 0.00 0.21 0.00 0.00 66.02 64.06 3bud s SER 522 CO 0.21 -0.93 1.59 1.88 0.41 0.00 0.00 173.24 176.40 3bud h TYR 523 N 8.71 0.40 -3.95 2.43 0.05 -1.94 -3.42 116.97 119.24 3bud h TYR 523 Ca -0.11 -0.13 -0.25 0.00 0.05 0.00 0.00 58.73 58.29 3bud h TYR 523 Cb 1.06 -0.08 -0.20 0.00 1.01 0.00 0.00 36.73 38.53 3bud h TYR 523 CO 0.94 0.78 -0.72 -0.06 -1.05 0.00 0.00 178.16 178.05 3bud s PHE 524 N -3.94 0.66 -0.01 4.88 0.40 -1.26 -0.83 117.98 117.88 3bud s PHE 524 Ca -0.05 -0.61 0.03 0.00 -0.60 0.00 0.00 56.93 55.71 3bud s PHE 524 Cb 0.12 -0.40 -0.03 0.00 0.51 0.00 0.00 43.02 43.22 3bud s PHE 524 CO 0.80 -0.12 -0.08 0.95 0.70 0.00 0.00 175.22 177.47 3bud s THR 525 N -1.92 3.53 0.29 0.64 -4.23 -0.77 -4.87 115.64 108.31 3bud s THR 525 Ca -0.06 -0.77 -0.29 0.00 -1.18 0.00 0.00 61.69 59.39 3bud s THR 525 Cb -0.06 -2.51 -0.10 0.00 1.34 0.00 0.00 72.50 71.17 3bud s THR 525 CO -0.01 0.43 1.11 -0.76 -0.54 0.00 0.00 174.62 174.84 3bud s LEU 526 N -1.29 4.52 -0.21 4.79 1.43 -1.26 -1.09 118.68 125.58 3bud s LEU 526 Ca 0.16 2.28 -0.02 0.00 -1.03 0.00 0.00 54.13 55.51 3bud s LEU 526 Cb -0.11 -3.66 -0.00 0.00 0.03 0.00 0.00 46.19 42.45 3bud s LEU 526 CO 0.06 -0.18 -0.09 -0.62 0.23 0.00 0.00 176.35 175.75 3bud s ASP 527 N -0.90 4.00 -0.22 2.29 2.15 0.09 -4.92 116.67 119.15 3bud s ASP 527 Ca 0.45 -0.45 0.01 0.00 0.43 0.00 0.00 52.55 52.99 3bud s ASP 527 Cb -0.32 -1.67 0.05 0.00 -0.30 0.00 0.00 42.92 40.69 3bud s ASP 527 CO 0.41 -0.00 -0.08 -0.62 -0.17 0.00 0.00 175.17 174.71 3bud s ASP 528 N 1.36 3.61 0.52 -0.34 -1.08 -1.26 -4.14 116.67 115.34 3bud s ASP 528 Ca 0.05 -1.03 0.30 0.00 -0.52 0.00 0.00 52.55 51.35 3bud s ASP 528 Cb -0.14 -1.19 1.17 0.00 -1.46 0.00 0.00 42.92 41.30 3bud s ASP 528 CO -0.05 -0.19 1.91 0.28 0.52 0.00 0.00 175.17 177.64 3bud h SER 529 N 7.97 0.00 -0.00 -0.34 0.02 -1.98 -3.34 113.55 115.88 3bud h SER 529 Ca -0.22 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.73 3bud h SER 529 Cb 1.08 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.62 3bud h SER 529 CO 0.44 0.05 -0.00 0.54 -1.14 0.00 0.00 176.83 176.72 3bud n ARG 530 N -3.16 -0.42 -3.71 3.45 1.74 -1.26 -4.37 116.66 108.93 3bud n ARG 530 Ca 0.01 -0.48 -0.12 0.00 -0.77 0.00 0.00 57.85 56.49 3bud n ARG 530 Cb 0.35 -0.97 -0.12 0.00 -1.02 0.00 0.00 32.46 30.70 3bud n ARG 530 CO 0.00 0.00 0.00 -0.46 -1.52 0.00 0.00 177.63 175.65 3bud s TRP 531 N -0.09 -0.43 -0.24 -1.55 -0.11 -1.25 -3.96 118.94 111.31 3bud s TRP 531 Ca 0.00 0.97 0.27 0.00 1.22 0.00 0.00 56.10 58.56 3bud s TRP 531 Cb 0.00 0.10 1.19 0.00 -1.50 0.00 0.00 33.47 33.26 3bud s TRP 531 CO 0.00 -0.29 1.80 -1.35 -4.62 0.00 0.00 176.95 172.49 3bud h PRO 532 N 7.43 0.00 0.00 5.86 0.11 -1.88 -3.44 132.00 140.08 3bud h PRO 532 Ca -0.34 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.77 3bud h PRO 532 Cb 1.15 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.26 3bud h PRO 532 CO 0.30 0.00 0.00 0.41 -0.21 0.00 0.00 178.00 178.50 3bud n GLY 533 N -0.28 2.52 3.73 -0.55 0.00 -1.25 -4.29 105.19 105.06 3bud n GLY 533 Ca 0.01 -1.83 -0.42 0.00 0.00 0.00 0.00 46.02 43.78 3bud n GLY 533 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3bud s SER 534 N 0.00 6.46 0.00 1.61 0.15 -1.26 -0.97 113.70 119.69 3bud s SER 534 Ca 0.00 2.79 0.00 0.00 0.70 0.00 0.00 55.95 59.44 3bud s SER 534 Cb 0.00 -2.61 0.00 0.00 -1.71 0.00 0.00 66.02 61.70 3bud s SER 534 CO 0.00 -0.90 0.00 0.61 1.20 0.00 0.00 173.24 174.15 3bud n GLY 535 N 3.45 1.40 0.31 9.45 0.00 -1.26 -4.85 105.19 113.69 3bud n GLY 535 Ca 0.13 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.95 3bud n GLY 535 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3bud n VAL 536 N -2.00 1.27 -3.75 1.61 0.31 -0.14 -4.98 118.33 110.64 3bud n VAL 536 Ca 0.00 -0.21 -0.13 0.00 -0.01 0.00 0.00 64.34 64.00 3bud n VAL 536 Cb 0.00 -1.88 -0.13 0.00 -0.91 0.00 0.00 33.84 30.92 3bud n VAL 536 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 3bud s GLU 537 N -2.47 0.22 -1.02 5.55 2.12 -1.06 -5.00 118.70 117.03 3bud s GLU 537 Ca -0.29 0.44 -0.20 0.00 0.36 0.00 0.00 54.97 55.27 3bud s GLU 537 Cb 0.10 -0.03 0.09 0.00 0.26 0.00 0.00 34.13 34.54 3bud s GLU 537 CO 0.38 -0.11 1.35 0.34 -0.54 0.00 0.00 175.26 176.68 3bud s ASP 538 N 0.83 6.61 -0.00 -1.70 -1.08 -1.26 -4.61 116.67 115.45 3bud s ASP 538 Ca -0.06 -1.84 0.02 0.00 -0.52 0.00 0.00 52.55 50.16 3bud s ASP 538 Cb -0.07 -2.50 -0.04 0.00 -1.46 0.00 0.00 42.92 38.85 3bud s ASP 538 CO -0.05 -1.27 0.05 -1.54 0.52 0.00 0.00 175.17 172.87 3bud n SER 539 N 7.80 4.47 -4.76 -0.34 3.41 -1.26 -5.02 113.62 117.92 3bud n SER 539 Ca 0.31 0.00 -0.40 0.00 -0.26 0.00 0.00 58.87 58.52 3bud n SER 539 Cb 0.49 1.06 -0.04 0.00 -0.26 0.00 0.00 64.21 65.47 3bud n SER 539 CO 0.00 0.00 0.00 -0.13 -0.16 0.00 0.00 175.04 174.75 3bud s ARG 540 N -2.15 4.56 0.22 4.33 0.52 -1.26 -5.01 118.95 120.15 3bud s ARG 540 Ca -0.01 1.92 -0.15 0.00 -0.52 0.00 0.00 55.73 56.97 3bud s ARG 540 Cb 0.01 -3.16 -0.08 0.00 0.52 0.00 0.00 34.95 32.25 3bud s ARG 540 CO 0.10 0.10 0.64 0.95 0.02 0.00 0.00 175.30 177.10 3bud s THR 541 N -1.14 4.75 0.00 0.02 -4.23 -1.26 -5.07 115.64 108.71 3bud s THR 541 Ca 0.46 0.93 -0.20 0.00 -1.18 0.00 0.00 61.69 61.70 3bud s THR 541 Cb -0.34 -3.72 -0.06 0.00 1.34 0.00 0.00 72.50 69.72 3bud s THR 541 CO 0.44 0.09 0.58 -0.89 -0.54 0.00 0.00 174.62 174.30 3bud s THR 542 N -1.65 4.90 -0.42 3.99 2.01 -1.26 -4.52 115.64 118.69 3bud s THR 542 Ca 0.44 1.21 -0.29 0.00 0.31 0.00 0.00 61.69 63.36 3bud s THR 542 Cb -0.14 -3.91 0.01 0.00 0.01 0.00 0.00 72.50 68.48 3bud s THR 542 CO 0.20 0.44 1.35 -0.63 -0.69 0.00 0.00 174.62 175.29 3bud s ILE 543 N -0.35 3.98 -0.40 1.82 1.01 0.72 -4.94 121.20 123.04 3bud s ILE 543 Ca 0.30 1.00 -0.19 0.00 0.00 0.00 0.00 60.65 61.77 3bud s ILE 543 Cb -0.18 -4.28 0.01 0.00 0.01 0.00 0.00 42.46 38.02 3bud s ILE 543 CO 0.17 -0.79 0.53 -0.63 0.00 0.00 0.00 174.94 174.22 3bud s ILE 544 N 5.18 4.98 0.22 2.92 1.01 -1.26 -1.71 121.20 132.54 3bud s ILE 544 Ca 0.58 0.08 0.11 0.00 0.00 0.00 0.00 60.65 61.42 3bud s ILE 544 Cb -0.12 -4.06 -0.05 0.00 0.01 0.00 0.00 42.46 38.24 3bud s ILE 544 CO 0.32 -0.39 -0.17 -0.76 0.00 0.00 0.00 174.94 173.94 3bud s LEU 545 N 2.46 2.68 0.00 2.97 1.43 -1.26 -4.77 118.68 122.18 3bud s LEU 545 Ca 0.18 -0.82 0.00 0.00 -1.03 0.00 0.00 54.13 52.46 3bud s LEU 545 Cb -0.15 -1.32 0.00 0.00 0.03 0.00 0.00 46.19 44.75 3bud s LEU 545 CO 0.15 0.08 0.00 0.61 0.23 0.00 0.00 176.35 177.42 3bud n GLY 546 N -0.14 1.56 0.38 -3.19 0.00 0.28 -4.84 105.19 99.25 3bud n GLY 546 Ca -0.09 0.03 0.17 0.00 0.00 0.00 0.00 46.02 46.12 3bud n GLY 546 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 3bud h GLU 547 N 0.00 0.57 -0.65 1.61 4.81 -1.96 0.45 114.58 119.43 3bud h GLU 547 Ca 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.20 3bud h GLU 547 Cb 0.00 -0.13 0.00 0.00 0.63 0.00 0.00 28.75 29.25 3bud h GLU 547 CO 0.00 0.38 0.00 -0.25 -0.73 0.00 0.00 179.01 178.41 3bud n ASP 548 N -4.67 4.54 0.00 1.04 8.00 -1.26 -4.56 116.55 119.64 3bud n ASP 548 Ca 0.23 -2.59 0.00 0.00 0.71 0.00 0.00 54.79 53.14 3bud n ASP 548 Cb 0.67 -0.60 0.00 0.00 -0.02 0.00 0.00 41.12 41.17 3bud n ASP 548 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3bud n ILE 549 N 0.71 0.00 -3.19 0.53 3.06 -0.52 -5.12 119.36 114.83 3bud n ILE 549 Ca 0.22 0.00 0.04 0.00 -2.50 0.00 0.00 62.75 60.52 3bud n ILE 549 Cb 0.91 -0.32 -0.02 0.00 0.54 0.00 0.00 39.64 40.75 3bud n ILE 549 CO 0.00 0.00 0.00 -0.22 -2.50 0.00 0.00 176.55 173.83 3bud s LEU 550 N -4.60 -0.69 0.37 9.51 2.96 0.04 -4.94 118.68 121.33 3bud s LEU 550 Ca 0.00 0.50 0.19 0.00 -0.22 0.00 0.00 54.13 54.60 3bud s LEU 550 Cb 0.00 1.61 0.66 0.00 0.50 0.00 0.00 46.19 48.96 3bud s LEU 550 CO 0.00 -0.13 1.72 1.55 -1.32 0.00 0.00 176.35 178.18 3bud h PRO 551 N 7.92 0.00 -3.34 0.98 0.13 -1.88 0.82 132.00 136.64 3bud h PRO 551 Ca -0.16 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 64.93 3bud h PRO 551 Cb 1.16 0.00 -0.12 0.00 0.13 0.00 0.00 31.00 32.18 3bud h PRO 551 CO 0.01 0.37 -0.01 -1.54 -0.23 0.00 0.00 178.00 176.60 3bud s SER 552 N -6.43 -0.26 -0.10 1.44 1.04 -1.26 -1.30 113.70 106.82 3bud s SER 552 Ca 0.00 -0.39 -0.05 0.00 0.48 0.00 0.00 55.95 55.99 3bud s SER 552 Cb 0.11 0.53 0.04 0.00 0.10 0.00 0.00 66.02 66.80 3bud s SER 552 CO 0.69 -0.95 0.23 -0.75 0.98 0.00 0.00 173.24 173.44 3bud s LYS 553 N -3.84 0.20 0.03 4.02 2.47 -0.39 -4.98 119.74 117.25 3bud s LYS 553 Ca 0.06 0.47 -0.25 0.00 -1.56 0.00 0.00 55.97 54.70 3bud s LYS 553 Cb 0.00 -0.08 -0.05 0.00 -1.46 0.00 0.00 37.83 36.24 3bud s LYS 553 CO -0.08 -0.14 0.75 -1.01 0.16 0.00 0.00 175.35 175.04 3bud s HIS 554 N 1.04 3.71 0.13 4.03 3.76 -1.26 -1.03 115.29 125.68 3bud s HIS 554 Ca -0.08 1.44 0.10 0.00 -0.15 0.00 0.00 55.06 56.37 3bud s HIS 554 Cb -0.09 -2.81 -0.04 0.00 1.11 0.00 0.00 32.58 30.75 3bud s HIS 554 CO -0.07 0.25 -0.23 0.14 -0.85 0.00 0.00 174.74 173.98 3bud s VAL 555 N 0.06 1.99 -0.04 -0.90 -7.23 -0.39 -1.55 120.40 112.34 3bud s VAL 555 Ca 0.38 -1.73 0.03 0.00 -1.81 0.00 0.00 61.98 58.85 3bud s VAL 555 Cb -0.20 -1.82 0.01 0.00 0.56 0.00 0.00 36.38 34.93 3bud s VAL 555 CO 0.22 -0.05 -0.11 -0.69 -0.31 0.00 0.00 175.10 174.16 3bud s VAL 556 N -1.32 0.99 -0.09 1.32 1.01 -0.14 -0.52 120.40 121.64 3bud s VAL 556 Ca 0.12 -0.44 -0.04 0.00 0.00 0.00 0.00 61.98 61.62 3bud s VAL 556 Cb -0.09 -0.89 -0.04 0.00 0.00 0.00 0.00 36.38 35.37 3bud s VAL 556 CO 0.06 0.31 0.06 -0.04 0.00 0.00 0.00 175.10 175.49 3bud s MET 557 N 0.36 3.17 -0.06 2.72 -1.94 -0.20 -0.38 119.30 122.97 3bud s MET 557 Ca -0.07 -0.30 0.03 0.00 -1.71 0.00 0.00 55.69 53.63 3bud s MET 557 Cb -0.12 -2.95 -0.03 0.00 2.01 0.00 0.00 34.83 33.74 3bud s MET 557 CO 0.02 0.73 -0.13 -1.58 -0.01 0.00 0.00 175.02 174.05 3bud s HIS 558 N -0.96 2.75 -0.34 -0.03 5.04 -0.19 -1.58 115.29 119.99 3bud s HIS 558 Ca 0.14 -0.15 0.03 0.00 -1.54 0.00 0.00 55.06 53.55 3bud s HIS 558 Cb -0.12 -1.66 0.10 0.00 0.04 0.00 0.00 32.58 30.94 3bud s HIS 558 CO 0.04 0.19 0.04 1.21 -2.34 0.00 0.00 174.74 173.88 3bud s ASN 559 N -0.69 4.77 0.38 9.88 2.47 -0.36 -0.81 114.94 130.58 3bud s ASN 559 Ca 0.10 -2.05 0.28 0.00 0.42 0.00 0.00 52.86 51.61 3bud s ASN 559 Cb -0.11 -1.64 1.04 0.00 -1.45 0.00 0.00 41.25 39.10 3bud s ASN 559 CO 0.01 -0.37 1.81 0.00 -3.72 0.00 0.00 177.10 174.83 3bud h THR 560 N 6.61 0.00 -3.86 -5.21 1.03 -1.86 -1.83 112.91 107.78 3bud h THR 560 Ca -0.07 -0.44 -0.50 0.00 -0.01 0.00 0.00 66.41 65.40 3bud h THR 560 Cb 1.03 1.33 0.02 0.00 -1.07 0.00 0.00 68.15 69.45 3bud h THR 560 CO 0.53 0.00 0.44 -0.76 -0.01 0.00 0.00 175.52 175.72 3bud s LEU 561 N -5.29 4.39 -0.12 0.00 1.43 -1.26 -4.50 118.68 113.34 3bud s LEU 561 Ca 0.04 2.17 -0.00 0.00 -1.03 0.00 0.00 54.13 55.30 3bud s LEU 561 Cb 0.09 -3.85 0.08 0.00 0.03 0.00 0.00 46.19 42.55 3bud s LEU 561 CO 0.50 -0.27 1.96 -0.81 0.23 0.00 0.00 176.35 177.96 3bud n PRO 562 N 0.71 1.30 -3.91 1.29 -0.04 -1.26 -1.14 135.00 131.94 3bud n PRO 562 Ca 0.01 -0.59 -0.10 0.00 -0.04 0.00 0.00 63.50 62.79 3bud n PRO 562 Cb 0.47 -1.23 -0.10 0.00 -0.04 0.00 0.00 33.50 32.60 3bud n PRO 562 CO 0.00 0.00 0.00 -3.38 -0.04 0.00 0.00 175.50 172.08 3bud s HIS 563 N -0.68 0.16 0.24 0.54 -3.43 -1.26 0.11 115.29 110.96 3bud s HIS 563 Ca 0.12 -0.40 -0.31 0.00 -0.80 0.00 0.00 55.06 53.67 3bud s HIS 563 Cb 0.09 -0.12 -0.14 0.00 -1.43 0.00 0.00 32.58 30.98 3bud s HIS 563 CO -0.00 -0.33 1.23 0.91 -2.00 0.00 0.00 174.74 174.55 3bud n TRP 564 N 1.03 1.69 -4.25 0.38 7.02 -1.26 -3.99 117.44 118.06 3bud n TRP 564 Ca -0.20 0.58 -0.20 0.00 -1.02 0.00 0.00 57.50 56.66 3bud n TRP 564 Cb 0.57 -2.35 -0.16 0.00 -2.42 0.00 0.00 31.31 26.95 3bud n TRP 564 CO 0.00 0.00 0.00 0.50 -2.02 0.00 0.00 177.69 176.17 3bud s ARG 565 N -0.76 0.84 -0.05 -0.99 3.52 -0.94 -4.96 118.95 115.61 3bud s ARG 565 Ca 0.67 -0.19 -0.01 0.00 -0.13 0.00 0.00 55.73 56.07 3bud s ARG 565 Cb -0.72 -0.81 -0.04 0.00 -1.56 0.00 0.00 34.95 31.82 3bud s ARG 565 CO 0.54 0.01 0.04 -1.21 -0.81 0.00 0.00 175.30 173.86 3bud s GLU 566 N 0.54 3.00 -0.25 5.12 2.02 -1.26 -1.07 118.70 126.80 3bud s GLU 566 Ca -0.08 -0.45 -0.26 0.00 0.02 0.00 0.00 54.97 54.20 3bud s GLU 566 Cb -0.11 -2.81 0.08 0.00 0.10 0.00 0.00 34.13 31.38 3bud s GLU 566 CO 0.00 0.68 0.75 -1.14 0.02 0.00 0.00 175.26 175.57 3bud s GLN 567 N -1.30 0.83 0.28 1.61 0.74 -0.77 -4.98 119.66 116.07 3bud s GLN 567 Ca 0.18 0.88 -0.29 0.00 0.05 0.00 0.00 55.36 56.17 3bud s GLN 567 Cb -0.12 0.40 -0.10 0.00 1.10 0.00 0.00 33.01 34.30 3bud s GLN 567 CO 0.08 -0.12 1.30 -0.51 -0.55 0.00 0.00 175.29 175.48 3bud s LEU 568 N 0.19 4.44 0.11 3.68 1.43 -1.26 -1.11 118.68 126.16 3bud s LEU 568 Ca -0.01 2.56 0.08 0.00 -1.03 0.00 0.00 54.13 55.73 3bud s LEU 568 Cb -0.04 -3.63 -0.04 0.00 0.03 0.00 0.00 46.19 42.51 3bud s LEU 568 CO 0.01 -0.50 -0.20 0.68 0.23 0.00 0.00 176.35 176.57 3bud s VAL 569 N -0.70 1.66 0.11 -1.59 -7.23 0.03 -4.90 120.40 107.78 3bud s VAL 569 Ca 0.51 -1.58 0.07 0.00 -1.81 0.00 0.00 61.98 59.18 3bud s VAL 569 Cb -0.38 -1.55 -0.03 0.00 0.56 0.00 0.00 36.38 34.98 3bud s VAL 569 CO 0.47 -0.12 -0.17 1.51 -0.31 0.00 0.00 175.10 176.47 3bud s ASP 570 N -2.01 2.23 0.04 4.85 -4.77 -1.26 -1.73 116.67 114.02 3bud s ASP 570 Ca 0.07 -0.72 0.02 0.00 -3.30 0.00 0.00 52.55 48.62 3bud s ASP 570 Cb -0.09 -0.10 -0.02 0.00 -1.09 0.00 0.00 42.92 41.61 3bud s ASP 570 CO 0.04 -0.03 -0.07 -0.36 0.70 0.00 0.00 175.17 175.46 3bud s PHE 571 N -1.51 0.58 0.07 2.11 0.40 -0.56 -4.92 117.98 114.15 3bud s PHE 571 Ca 0.06 -0.53 -0.29 0.00 -0.60 0.00 0.00 56.93 55.57 3bud s PHE 571 Cb -0.08 -0.36 -0.05 0.00 0.51 0.00 0.00 43.02 43.04 3bud s PHE 571 CO 0.04 -0.11 0.93 0.71 0.70 0.00 0.00 175.22 177.49 3bud s TYR 572 N -1.52 3.76 0.10 0.36 2.02 -1.26 -0.84 117.35 119.98 3bud s TYR 572 Ca -0.10 1.72 0.04 0.00 -0.37 0.00 0.00 57.07 58.35 3bud s TYR 572 Cb -0.09 -3.03 -0.04 0.00 -0.40 0.00 0.00 41.96 38.40 3bud s TYR 572 CO -0.00 0.16 -0.10 0.14 -1.57 0.00 0.00 175.55 174.17 3bud s VAL 573 N 0.27 0.98 -2.33 0.71 -7.23 0.06 -0.20 120.40 112.66 3bud s VAL 573 Ca 0.47 -1.70 0.29 0.00 -1.81 0.00 0.00 61.98 59.23 3bud s VAL 573 Cb -0.22 -1.43 0.65 0.00 0.56 0.00 0.00 36.38 35.94 3bud s VAL 573 CO 0.28 -0.58 1.88 -1.54 -0.31 0.00 0.00 175.10 174.83 3bud n SER 574 N 0.46 1.03 -3.79 4.85 3.41 -0.69 -1.00 113.62 117.89 3bud n SER 574 Ca -0.15 -1.36 -0.13 0.00 -0.26 0.00 0.00 58.87 56.97 3bud n SER 574 Cb 0.58 -0.01 -0.10 0.00 -0.26 0.00 0.00 64.21 64.43 3bud n SER 574 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 3bud s SER 575 N -1.97 -0.19 0.11 4.04 0.15 -1.26 -4.69 113.70 109.89 3bud s SER 575 Ca 0.40 0.22 0.25 0.00 0.70 0.00 0.00 55.95 57.52 3bud s SER 575 Cb 0.21 0.40 0.96 0.00 -1.71 0.00 0.00 66.02 65.88 3bud s SER 575 CO 0.34 -0.29 1.77 -0.81 1.20 0.00 0.00 173.24 175.45 3bud n PRO 576 N 1.96 0.11 -2.82 5.44 -0.04 -1.26 -4.40 135.00 133.99 3bud n PRO 576 Ca -0.18 0.18 -0.43 0.00 -0.04 0.00 0.00 63.50 63.02 3bud n PRO 576 Cb 0.57 -1.66 0.01 0.00 -0.04 0.00 0.00 33.50 32.38 3bud n PRO 576 CO 0.00 0.00 0.00 1.19 -0.04 0.00 0.00 175.50 176.65 3bud n PHE 577 N -1.86 3.25 -4.59 0.54 3.72 -1.26 -4.93 117.46 112.33 3bud n PHE 577 Ca 0.05 -2.94 -0.22 0.00 -0.05 0.00 0.00 57.45 54.30 3bud n PHE 577 Cb 0.32 -1.67 -0.15 0.00 -0.94 0.00 0.00 39.48 37.05 3bud n PHE 577 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 176.76 176.79 3bud s VAL 578 N -0.99 1.05 0.23 -4.37 1.01 -1.26 -0.48 120.40 115.59 3bud s VAL 578 Ca 0.35 -0.54 0.07 0.00 0.00 0.00 0.00 61.98 61.86 3bud s VAL 578 Cb 0.03 -0.89 -0.05 0.00 0.00 0.00 0.00 36.38 35.47 3bud s VAL 578 CO 0.03 0.30 -0.10 -0.94 0.00 0.00 0.00 175.10 174.40 3bud s SER 579 N -0.13 2.53 -0.02 3.32 1.04 -0.32 -4.78 113.70 115.35 3bud s SER 579 Ca 0.02 -1.10 0.08 0.00 0.48 0.00 0.00 55.95 55.43 3bud s SER 579 Cb -0.07 -0.13 -0.02 0.00 0.10 0.00 0.00 66.02 65.90 3bud s SER 579 CO 0.00 -0.27 -0.25 -0.69 0.98 0.00 0.00 173.24 173.01 3bud s VAL 580 N -3.04 2.00 0.13 5.02 1.01 -1.26 -1.13 120.40 123.13 3bud s VAL 580 Ca 0.25 -1.09 0.04 0.00 0.00 0.00 0.00 61.98 61.18 3bud s VAL 580 Cb 0.02 -1.66 -0.04 0.00 0.00 0.00 0.00 36.38 34.69 3bud s VAL 580 CO 0.08 0.56 -0.11 0.42 0.00 0.00 0.00 175.10 176.05 3bud s THR 581 N -0.60 1.12 0.83 3.92 -4.23 -0.59 -0.88 115.64 115.21 3bud s THR 581 Ca 0.10 -1.85 -0.10 0.00 -1.18 0.00 0.00 61.69 58.65 3bud s THR 581 Cb -0.10 -1.62 0.18 0.00 1.34 0.00 0.00 72.50 72.31 3bud s THR 581 CO -0.01 -0.62 1.14 -0.90 -0.54 0.00 0.00 174.62 173.69 3bud n ASP 582 N 0.20 0.48 0.00 3.99 5.68 -0.56 -0.73 116.55 125.60 3bud n ASP 582 Ca -0.13 -1.65 0.12 0.00 -0.50 0.00 0.00 54.79 52.63 3bud n ASP 582 Cb 0.59 -0.83 0.72 0.00 -1.14 0.00 0.00 41.12 40.46 3bud n ASP 582 CO 0.00 0.00 0.00 -0.11 -1.33 0.00 0.00 177.20 175.76 3bud n LEU 583 N 0.00 0.00 -1.08 -2.12 7.94 -1.21 -1.00 117.00 119.53 3bud n LEU 583 Ca 0.15 0.00 0.09 0.00 -1.11 0.00 0.00 56.01 55.15 3bud n LEU 583 Cb 0.54 0.00 0.26 0.00 0.53 0.00 0.00 43.42 44.75 3bud n LEU 583 CO 0.39 0.00 0.72 0.00 -1.11 0.00 0.00 177.39 177.38 3bud n ALA 584 N -0.89 2.44 -1.36 1.96 0.00 -1.26 -4.94 120.51 116.47 3bud n ALA 584 Ca 0.18 -1.02 -0.12 0.00 0.00 0.00 0.00 53.44 52.48 3bud n ALA 584 Cb 0.08 -0.96 -0.05 0.00 0.00 0.00 0.00 19.45 18.52 3bud n ALA 584 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 3bud n ASN 585 N 1.17 -4.83 -4.73 0.00 5.15 -0.17 -4.99 115.26 106.86 3bud n ASN 585 Ca 0.19 0.31 -0.41 0.00 -0.60 0.00 0.00 54.58 54.06 3bud n ASN 585 Cb 0.50 -3.42 -0.03 0.00 -0.53 0.00 0.00 39.78 36.29 3bud n ASN 585 CO 0.00 0.00 0.00 0.20 1.40 0.00 0.00 177.26 178.86 3bud s ASN 586 N -2.71 7.02 0.42 1.20 0.01 -1.26 -4.80 114.94 114.83 3bud s ASN 586 Ca 0.00 2.22 -0.26 0.00 -0.71 0.00 0.00 52.86 54.11 3bud s ASN 586 Cb 0.00 -2.60 -0.08 0.00 0.41 0.00 0.00 41.25 38.98 3bud s ASN 586 CO 0.00 -0.45 1.32 -2.84 -1.51 0.00 0.00 177.10 173.62 3bud s PRO 587 N 0.24 3.88 -0.11 -0.60 0.02 -1.26 -1.50 135.00 135.67 3bud s PRO 587 Ca 0.56 2.19 0.03 0.00 0.02 0.00 0.00 61.00 63.80 3bud s PRO 587 Cb -0.33 -2.71 0.01 0.00 0.02 0.00 0.00 34.50 31.49 3bud s PRO 587 CO 0.34 -0.58 -0.19 0.08 -0.33 0.00 0.00 177.00 176.32 3bud s VAL 588 N -1.26 1.80 0.23 3.83 1.01 -0.06 -4.86 120.40 121.09 3bud s VAL 588 Ca 0.58 -0.84 -0.31 0.00 0.00 0.00 0.00 61.98 61.41 3bud s VAL 588 Cb -0.39 -1.60 -0.12 0.00 0.00 0.00 0.00 36.38 34.27 3bud s VAL 588 CO 0.50 0.50 1.69 1.21 0.00 0.00 0.00 175.10 179.00 3bud n GLU 589 N 3.96 2.77 -4.20 2.72 2.13 -1.26 -4.27 120.64 122.49 3bud n GLU 589 Ca -0.20 1.00 -0.12 0.00 0.66 0.00 0.00 57.16 58.49 3bud n GLU 589 Cb 0.52 -2.83 -0.10 0.00 0.27 0.00 0.00 31.44 29.30 3bud n GLU 589 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 3bud s ALA 590 N 0.84 1.19 -0.03 4.31 0.00 0.21 -4.26 121.76 124.01 3bud s ALA 590 Ca 0.72 -1.40 0.03 0.00 0.00 0.00 0.00 51.96 51.31 3bud s ALA 590 Cb -0.50 0.10 0.00 0.00 0.00 0.00 0.00 23.12 22.72 3bud s ALA 590 CO 0.37 -0.16 -0.11 -1.14 0.00 0.00 0.00 175.76 174.71 3bud s GLN 591 N -3.71 1.24 -0.12 0.00 0.74 0.26 -1.35 119.66 116.72 3bud s GLN 591 Ca 0.13 -0.39 -0.03 0.00 0.05 0.00 0.00 55.36 55.12 3bud s GLN 591 Cb 0.03 -1.12 -0.03 0.00 1.10 0.00 0.00 33.01 32.99 3bud s GLN 591 CO -0.02 0.14 0.00 0.08 -0.55 0.00 0.00 175.29 174.94 3bud s VAL 592 N 0.21 4.29 0.22 1.34 1.01 0.38 -0.37 120.40 127.47 3bud s VAL 592 Ca -0.04 -0.24 0.06 0.00 0.00 0.00 0.00 61.98 61.76 3bud s VAL 592 Cb -0.10 -2.85 -0.05 0.00 0.00 0.00 0.00 36.38 33.38 3bud s VAL 592 CO 0.01 0.55 -0.10 -0.44 0.00 0.00 0.00 175.10 175.12 3bud s SER 593 N -0.33 2.41 0.90 3.32 0.01 -0.15 -1.79 113.70 118.07 3bud s SER 593 Ca 0.07 -1.08 -0.12 0.00 1.31 0.00 0.00 55.95 56.13 3bud s SER 593 Cb -0.12 -0.11 0.13 0.00 0.21 0.00 0.00 66.02 66.13 3bud s SER 593 CO 0.02 -0.27 1.09 -2.84 0.41 0.00 0.00 173.24 171.65 3bud s PRO 594 N -3.71 1.23 -0.41 12.44 0.02 -1.26 -0.78 135.00 142.53 3bud s PRO 594 Ca 0.24 0.73 -0.17 0.00 0.02 0.00 0.00 61.00 61.82 3bud s PRO 594 Cb 0.02 -1.81 0.02 0.00 0.02 0.00 0.00 34.50 32.74 3bud s PRO 594 CO 0.07 -2.24 0.42 0.08 -0.33 0.00 0.00 177.00 175.01 3bud s VAL 595 N -2.98 5.10 -0.17 3.83 1.01 -1.26 -4.45 120.40 121.49 3bud s VAL 595 Ca 0.63 -0.32 -0.08 0.00 0.00 0.00 0.00 61.98 62.22 3bud s VAL 595 Cb -0.17 -4.01 -0.04 0.00 0.00 0.00 0.00 36.38 32.15 3bud s VAL 595 CO 0.57 -0.38 0.09 0.26 0.00 0.00 0.00 175.10 175.63 3bud s TRP 596 N 2.10 3.35 0.00 5.22 0.52 -1.26 -1.12 118.94 127.76 3bud s TRP 596 Ca 0.12 0.24 0.06 0.00 0.02 0.00 0.00 56.10 56.54 3bud s TRP 596 Cb -0.17 -2.05 -0.02 0.00 -1.15 0.00 0.00 33.47 30.08 3bud s TRP 596 CO 0.13 0.33 -0.19 -1.12 0.02 0.00 0.00 176.95 176.12 3bud s SER 597 N -0.01 2.29 -0.11 2.95 0.01 -0.52 -4.97 113.70 113.35 3bud s SER 597 Ca 0.08 -0.39 -0.08 0.00 1.31 0.00 0.00 55.95 56.86 3bud s SER 597 Cb -0.12 -0.24 -0.04 0.00 0.21 0.00 0.00 66.02 65.83 3bud s SER 597 CO 0.00 0.21 0.18 0.26 0.41 0.00 0.00 173.24 174.31 3bud s TRP 598 N -0.55 3.61 -0.07 2.43 0.52 -1.26 -0.28 118.94 123.33 3bud s TRP 598 Ca 0.07 0.59 0.01 0.00 0.02 0.00 0.00 56.10 56.79 3bud s TRP 598 Cb -0.08 -2.01 0.02 0.00 -1.15 0.00 0.00 33.47 30.25 3bud s TRP 598 CO -0.00 0.69 -0.10 -1.01 0.02 0.00 0.00 176.95 176.55 3bud s HIS 599 N -0.93 1.33 -0.87 -1.98 3.76 -0.24 -4.95 115.29 111.41 3bud s HIS 599 Ca 0.16 -0.52 -0.25 0.00 -0.15 0.00 0.00 55.06 54.30 3bud s HIS 599 Cb -0.13 -1.03 0.03 0.00 1.11 0.00 0.00 32.58 32.56 3bud s HIS 599 CO 0.05 -0.31 1.44 -1.58 -0.85 0.00 0.00 174.74 173.49 3bud s HIS 600 N 0.93 2.31 -0.60 1.40 2.46 -1.26 -1.92 115.29 118.60 3bud s HIS 600 Ca -0.10 -0.29 -0.27 0.00 0.47 0.00 0.00 55.06 54.87 3bud s HIS 600 Cb -0.15 -4.58 0.00 0.00 -0.13 0.00 0.00 32.58 27.72 3bud s HIS 600 CO 0.01 -2.01 1.60 0.34 -2.47 0.00 0.00 174.74 172.20 3bud s ASP 601 N 4.89 5.76 0.00 9.88 -1.08 -0.12 -4.85 116.67 131.16 3bud s ASP 601 Ca 0.45 0.22 0.20 0.00 -0.52 0.00 0.00 52.55 52.90 3bud s ASP 601 Cb -0.05 -2.54 1.06 0.00 -1.46 0.00 0.00 42.92 39.94 3bud s ASP 601 CO 0.03 -2.01 1.61 0.35 0.52 0.00 0.00 175.17 175.67 3bud n THR 602 N 6.94 0.28 -0.08 1.71 -2.24 -1.26 -0.44 114.28 119.19 3bud n THR 602 Ca 0.14 0.07 -0.08 0.00 -2.27 0.00 0.00 64.05 61.91 3bud n THR 602 Cb 0.50 -0.75 -0.04 0.00 -2.10 0.00 0.00 70.33 67.95 3bud n THR 602 CO 0.00 0.00 0.00 -0.07 -0.57 0.00 0.00 175.07 174.43 3bud h LEU 603 N 0.00 0.00 -0.11 3.22 -0.00 -1.94 -3.39 115.31 113.09 3bud h LEU 603 Ca 0.00 -0.14 0.00 0.00 -0.00 0.00 0.00 57.88 57.74 3bud h LEU 603 Cb 0.13 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 40.79 3bud h LEU 603 CO 0.00 0.91 0.00 0.35 -0.00 0.00 0.00 178.44 179.70 3bud n THR 604 N -4.59 0.49 -3.84 0.22 -2.24 -1.22 -4.94 114.28 98.16 3bud n THR 604 Ca -0.12 -0.06 -0.28 0.00 -2.27 0.00 0.00 64.05 61.32 3bud n THR 604 Cb 0.34 -0.69 0.04 0.00 -2.10 0.00 0.00 70.33 67.92 3bud n THR 604 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 3bud n LYS 605 N -1.93 -6.03 -4.38 -0.78 4.76 0.41 -5.01 118.16 105.20 3bud n LYS 605 Ca 0.05 0.65 -0.20 0.00 -2.87 0.00 0.00 58.31 55.94 3bud n LYS 605 Cb 0.34 -5.56 -0.10 0.00 -1.84 0.00 0.00 35.03 27.87 3bud n LYS 605 CO 0.00 0.00 0.00 0.95 -1.37 0.00 0.00 177.40 176.98 3bud s THR 606 N -3.33 1.85 -0.27 -0.18 -4.23 -1.19 -4.99 115.64 103.31 3bud s THR 606 Ca 0.61 -2.23 -0.06 0.00 -1.18 0.00 0.00 61.69 58.83 3bud s THR 606 Cb -0.30 -2.16 -0.00 0.00 1.34 0.00 0.00 72.50 71.37 3bud s THR 606 CO 0.81 -0.51 0.05 -0.63 -0.54 0.00 0.00 174.62 173.80 3bud s ILE 607 N -2.90 3.90 0.04 2.99 1.01 -1.26 -0.94 121.20 124.05 3bud s ILE 607 Ca 0.25 -0.52 -0.12 0.00 0.00 0.00 0.00 60.65 60.26 3bud s ILE 607 Cb -0.01 -2.91 0.01 0.00 0.01 0.00 0.00 42.46 39.56 3bud s ILE 607 CO 0.09 0.22 0.25 -1.38 0.00 0.00 0.00 174.94 174.13 3bud s HIS 608 N 1.52 -0.02 0.13 3.97 -3.43 -0.81 -4.34 115.29 112.31 3bud s HIS 608 Ca 0.04 -0.16 -0.16 0.00 -0.80 0.00 0.00 55.06 53.98 3bud s HIS 608 Cb -0.16 0.04 -0.07 0.00 -1.43 0.00 0.00 32.58 30.96 3bud s HIS 608 CO 0.01 -0.47 0.57 -1.25 -2.00 0.00 0.00 174.74 171.60 3bud s PRO 609 N -2.62 4.06 -0.04 -0.38 0.04 -1.26 -1.08 135.00 133.72 3bud s PRO 609 Ca -0.05 0.59 0.06 0.00 0.04 0.00 0.00 61.00 61.64 3bud s PRO 609 Cb -0.01 -3.01 -0.02 0.00 0.04 0.00 0.00 34.50 31.50 3bud s PRO 609 CO -0.04 0.52 -0.22 -0.65 0.04 0.00 0.00 177.00 176.65 3bud s GLN 610 N -1.72 2.38 0.04 4.56 -1.52 0.61 -4.95 119.66 119.06 3bud s GLN 610 Ca 0.36 -0.84 -0.11 0.00 -1.95 0.00 0.00 55.36 52.81 3bud s GLN 610 Cb -0.16 -2.19 -0.06 0.00 -0.22 0.00 0.00 33.01 30.38 3bud s GLN 610 CO 0.19 0.52 0.38 0.20 -0.25 0.00 0.00 175.29 176.33 3bud s GLY 611 N -0.51 2.37 0.41 3.09 0.00 -1.26 -1.44 107.32 109.99 3bud s GLY 611 Ca 0.07 -0.35 -0.26 0.00 0.00 0.00 0.00 44.72 44.18 3bud s GLY 611 CO 0.01 -0.09 1.29 -0.45 0.00 0.00 0.00 173.10 173.86 3bud s SER 612 N -1.49 6.27 0.00 1.64 0.15 -0.28 -4.90 113.70 115.10 3bud s SER 612 Ca 0.28 2.62 0.22 0.00 0.70 0.00 0.00 55.95 59.78 3bud s SER 612 Cb -0.15 -2.63 0.40 0.00 -1.71 0.00 0.00 66.02 61.93 3bud s SER 612 CO 0.15 -0.87 1.37 0.35 1.20 0.00 0.00 173.24 175.44 3bud n THR 613 N 0.04 0.49 0.00 6.45 -2.24 -1.26 -4.54 114.28 113.22 3bud n THR 613 Ca 0.04 -0.74 0.00 0.00 -2.27 0.00 0.00 64.05 61.08 3bud n THR 613 Cb 0.44 1.00 0.00 0.00 -2.10 0.00 0.00 70.33 69.67 3bud n THR 613 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 3bud n THR 614 N 1.44 0.00 -4.09 4.28 -2.24 -1.26 -4.14 114.28 108.26 3bud n THR 614 Ca 0.18 -0.10 -0.13 0.00 -2.27 0.00 0.00 64.05 61.73 3bud n THR 614 Cb 0.59 0.78 -0.11 0.00 -2.10 0.00 0.00 70.33 69.50 3bud n THR 614 CO 0.00 0.00 0.00 -1.59 -0.57 0.00 0.00 175.07 172.91 3bud s LYS 615 N -0.33 0.61 0.09 -0.78 -2.85 -1.26 -4.48 119.74 110.74 3bud s LYS 615 Ca 0.00 -0.89 -0.00 0.00 -1.00 0.00 0.00 55.97 54.08 3bud s LYS 615 Cb 0.00 -0.32 -0.04 0.00 -2.06 0.00 0.00 37.83 35.41 3bud s LYS 615 CO 0.00 0.05 -0.01 0.71 0.10 0.00 0.00 175.35 176.20 3bud s TYR 616 N -1.80 0.72 -0.22 1.78 2.02 -0.17 -4.03 117.35 115.65 3bud s TYR 616 Ca -0.05 -1.09 -0.08 0.00 -0.37 0.00 0.00 57.07 55.48 3bud s TYR 616 Cb -0.07 -0.46 -0.04 0.00 -0.40 0.00 0.00 41.96 40.99 3bud s TYR 616 CO -0.00 -0.37 0.09 1.03 -1.57 0.00 0.00 175.55 174.73 3bud s ARG 617 N -3.94 3.88 -0.12 -0.62 0.52 0.04 -0.76 118.95 117.95 3bud s ARG 617 Ca 0.14 -0.38 -0.04 0.00 -0.52 0.00 0.00 55.73 54.93 3bud s ARG 617 Cb 0.07 -3.33 -0.03 0.00 0.52 0.00 0.00 34.95 32.18 3bud s ARG 617 CO -0.05 0.06 0.02 -1.50 0.02 0.00 0.00 175.30 173.85 3bud s ILE 618 N 0.97 4.42 -0.04 1.52 2.07 -0.02 -0.98 121.20 129.14 3bud s ILE 618 Ca 0.05 -0.19 0.04 0.00 -1.41 0.00 0.00 60.65 59.14 3bud s ILE 618 Cb -0.14 -2.91 -0.00 0.00 0.13 0.00 0.00 42.46 39.54 3bud s ILE 618 CO 0.03 0.56 -0.17 -0.63 -1.91 0.00 0.00 174.94 172.81 3bud s ILE 619 N -0.40 1.45 0.16 2.00 1.01 0.50 -1.50 121.20 124.43 3bud s ILE 619 Ca 0.08 -0.73 -0.20 0.00 0.00 0.00 0.00 60.65 59.80 3bud s ILE 619 Cb -0.12 -1.24 0.05 0.00 0.01 0.00 0.00 42.46 41.15 3bud s ILE 619 CO 0.02 0.42 0.53 0.72 0.00 0.00 0.00 174.94 176.63 3bud s PHE 620 N 0.01 -0.35 -0.25 3.97 -0.12 -0.70 -0.57 117.98 119.96 3bud s PHE 620 Ca -0.03 0.08 -0.27 0.00 -0.05 0.00 0.00 56.93 56.66 3bud s PHE 620 Cb -0.11 0.44 0.00 0.00 -0.63 0.00 0.00 43.02 42.72 3bud s PHE 620 CO 0.02 -0.83 0.95 0.21 -0.05 0.00 0.00 175.22 175.53 3bud s LYS 621 N -3.79 4.19 -0.11 1.99 2.20 -1.26 -0.79 119.74 122.17 3bud s LYS 621 Ca 0.03 1.13 -0.10 0.00 -0.36 0.00 0.00 55.97 56.67 3bud s LYS 621 Cb -0.00 -3.66 -0.05 0.00 -1.51 0.00 0.00 37.83 32.61 3bud s LYS 621 CO -0.10 -0.62 0.22 0.00 -0.36 0.00 0.00 175.35 174.48 3bud s ALA 622 N 3.11 3.77 -0.21 3.13 0.00 -0.27 -4.92 121.76 126.37 3bud s ALA 622 Ca 0.40 -0.53 0.01 0.00 0.00 0.00 0.00 51.96 51.84 3bud s ALA 622 Cb -0.15 -2.15 0.03 0.00 0.00 0.00 0.00 23.12 20.84 3bud s ALA 622 CO 0.08 0.43 -0.15 0.50 0.00 0.00 0.00 175.76 176.62 3bud s ARG 623 N -0.58 2.85 -0.05 0.00 3.52 -1.26 -1.85 118.95 121.59 3bud s ARG 623 Ca 0.16 -0.94 0.03 0.00 -0.13 0.00 0.00 55.73 54.85 3bud s ARG 623 Cb -0.13 -2.71 0.01 0.00 -1.56 0.00 0.00 34.95 30.55 3bud s ARG 623 CO 0.05 -0.30 -0.12 0.08 -0.81 0.00 0.00 175.30 174.19 3bud s VAL 624 N 1.27 1.10 0.99 7.11 1.01 -0.23 -4.77 120.40 126.88 3bud s VAL 624 Ca 0.02 -0.50 -0.11 0.00 0.00 0.00 0.00 61.98 61.39 3bud s VAL 624 Cb -0.15 -0.98 0.18 0.00 0.00 0.00 0.00 36.38 35.42 3bud s VAL 624 CO -0.10 0.34 1.04 -2.65 0.00 0.00 0.00 175.10 173.73 3bud n PRO 625 N 3.51 -0.99 -1.73 2.72 -0.02 -1.26 -2.21 135.00 135.03 3bud n PRO 625 Ca -0.21 -0.23 -0.42 0.00 -2.02 0.00 0.00 63.50 60.62 3bud n PRO 625 Cb 0.53 -2.28 -0.02 0.00 -0.02 0.00 0.00 33.50 31.71 3bud n PRO 625 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 3bud n PRO 626 N -4.23 2.62 -4.27 0.52 -0.02 -1.26 -2.19 135.00 126.18 3bud n PRO 626 Ca 0.09 0.94 -0.37 0.00 -2.02 0.00 0.00 63.50 62.14 3bud n PRO 626 Cb 0.53 -2.72 -0.04 0.00 -0.02 0.00 0.00 33.50 31.25 3bud n PRO 626 CO 0.00 0.00 0.00 -1.33 1.98 0.00 0.00 175.50 176.15 3bud n MET 627 N 2.67 -2.63 -1.81 -0.52 2.81 -0.29 -4.75 117.12 112.60 3bud n MET 627 Ca 0.11 0.32 0.00 0.00 -1.81 0.00 0.00 57.70 56.32 3bud n MET 627 Cb 0.35 -4.94 0.00 0.00 -0.71 0.00 0.00 33.22 27.92 3bud n MET 627 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 3bud n GLY 628 N -1.41 4.27 2.98 3.03 0.00 -0.93 -4.82 105.19 108.31 3bud n GLY 628 Ca 0.05 -1.82 -0.12 0.00 0.00 0.00 0.00 46.02 44.12 3bud n GLY 628 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3bud s LEU 629 N 0.00 2.15 -0.04 0.99 1.43 0.11 -1.23 118.68 122.09 3bud s LEU 629 Ca 0.00 -0.33 -0.02 0.00 -1.03 0.00 0.00 54.13 52.75 3bud s LEU 629 Cb 0.00 -0.09 0.02 0.00 0.03 0.00 0.00 46.19 46.15 3bud s LEU 629 CO 0.00 -0.13 0.09 0.00 0.23 0.00 0.00 176.35 176.54 3bud s ALA 630 N -0.85 -0.16 -0.08 4.21 0.00 -0.62 -1.15 121.76 123.11 3bud s ALA 630 Ca -0.07 0.36 -0.03 0.00 0.00 0.00 0.00 51.96 52.22 3bud s ALA 630 Cb -0.06 -0.24 -0.04 0.00 0.00 0.00 0.00 23.12 22.78 3bud s ALA 630 CO -0.00 -0.08 0.06 0.99 0.00 0.00 0.00 175.76 176.72 3bud s THR 631 N 0.55 4.73 0.13 0.00 2.01 -0.16 -1.03 115.64 121.86 3bud s THR 631 Ca -0.04 -0.16 0.03 0.00 0.31 0.00 0.00 61.69 61.83 3bud s THR 631 Cb -0.06 -3.05 -0.04 0.00 0.01 0.00 0.00 72.50 69.36 3bud s THR 631 CO -0.02 0.56 -0.08 -0.31 -0.69 0.00 0.00 174.62 174.08 3bud s TYR 632 N -0.99 1.12 -0.08 4.92 1.51 0.32 -3.35 117.35 120.80 3bud s TYR 632 Ca 0.16 -0.84 0.03 0.00 -1.01 0.00 0.00 57.07 55.41 3bud s TYR 632 Cb -0.12 -0.60 0.01 0.00 -0.11 0.00 0.00 41.96 41.14 3bud s TYR 632 CO 0.05 -0.03 -0.18 0.08 -1.11 0.00 0.00 175.55 174.36 3bud s VAL 633 N -3.47 1.56 -0.20 0.71 1.01 0.09 -1.26 120.40 118.84 3bud s VAL 633 Ca 0.16 -0.73 -0.08 0.00 0.00 0.00 0.00 61.98 61.33 3bud s VAL 633 Cb 0.04 -1.38 -0.04 0.00 0.00 0.00 0.00 36.38 35.00 3bud s VAL 633 CO -0.01 0.45 0.07 -0.76 0.00 0.00 0.00 175.10 174.85 3bud s LEU 634 N 0.51 3.79 -0.02 3.92 1.43 -0.19 -1.54 118.68 126.57 3bud s LEU 634 Ca -0.16 0.05 0.04 0.00 -1.03 0.00 0.00 54.13 53.02 3bud s LEU 634 Cb -0.17 -1.97 -0.00 0.00 0.03 0.00 0.00 46.19 44.08 3bud s LEU 634 CO 0.06 0.14 -0.13 -0.89 0.23 0.00 0.00 176.35 175.76 3bud s THR 635 N 0.58 1.06 0.37 5.49 2.01 -0.28 -1.26 115.64 123.60 3bud s THR 635 Ca 0.04 -0.54 -0.14 0.00 0.31 0.00 0.00 61.69 61.36 3bud s THR 635 Cb -0.13 -0.91 -0.08 0.00 0.01 0.00 0.00 72.50 71.40 3bud s THR 635 CO 0.01 0.31 0.77 -0.51 -0.69 0.00 0.00 174.62 174.51 3bud s ILE 636 N -0.06 4.70 0.29 1.82 2.07 -0.42 -1.17 121.20 128.43 3bud s ILE 636 Ca 0.00 0.86 0.04 0.00 -1.41 0.00 0.00 60.65 60.14 3bud s ILE 636 Cb -0.08 -3.66 -0.03 0.00 0.13 0.00 0.00 42.46 38.82 3bud s ILE 636 CO 0.00 -0.34 0.21 -0.94 -1.91 0.00 0.00 174.94 171.96 3bud s SER 637 N -2.64 1.21 0.25 4.50 1.04 0.36 -4.94 113.70 113.48 3bud s SER 637 Ca 0.54 -1.61 0.12 0.00 0.48 0.00 0.00 55.95 55.48 3bud s SER 637 Cb -0.10 0.47 0.18 0.00 0.10 0.00 0.00 66.02 66.67 3bud s SER 637 CO 0.23 -0.96 1.49 0.44 0.98 0.00 0.00 173.24 175.42 3bud h ASP 638 N 2.29 0.00 -5.62 7.02 3.32 -1.99 -3.44 116.42 118.00 3bud h ASP 638 Ca -0.30 0.00 -0.27 0.00 0.02 0.00 0.00 57.03 56.48 3bud h ASP 638 Cb 1.24 0.00 -0.14 0.00 0.22 0.00 0.00 39.33 40.66 3bud h ASP 638 CO 0.45 0.66 -0.51 -0.94 -1.72 0.00 0.00 179.24 177.17 3bud s SER 639 N -6.61 0.50 -0.40 6.45 1.04 -1.26 -5.02 113.70 108.40 3bud s SER 639 Ca 0.01 -1.43 -0.42 0.00 0.48 0.00 0.00 55.95 54.59 3bud s SER 639 Cb 0.10 0.46 -0.17 0.00 0.10 0.00 0.00 66.02 66.51 3bud s SER 639 CO 0.76 -0.95 1.82 0.29 0.98 0.00 0.00 173.24 176.15 3bud n LYS 640 N -0.38 0.59 -2.18 4.02 5.02 -1.26 -4.86 118.16 119.12 3bud n LYS 640 Ca 0.03 0.20 -0.36 0.00 -2.02 0.00 0.00 58.31 56.16 3bud n LYS 640 Cb 0.65 -1.86 0.01 0.00 -0.02 0.00 0.00 35.03 33.81 3bud n LYS 640 CO 0.00 0.00 0.00 -2.14 -0.52 0.00 0.00 177.40 174.74 3bud s PRO 641 N 4.14 3.30 0.25 1.97 0.02 -1.26 -4.96 135.00 138.45 3bud s PRO 641 Ca 1.06 1.71 -0.04 0.00 0.02 0.00 0.00 61.00 63.75 3bud s PRO 641 Cb -1.25 -2.04 0.47 0.00 0.02 0.00 0.00 34.50 31.69 3bud s PRO 641 CO 0.69 -0.92 1.72 1.49 -0.33 0.00 0.00 177.00 179.65 3bud h GLU 642 N 1.23 0.38 -0.61 5.54 4.81 -1.98 -3.05 114.58 120.91 3bud h GLU 642 Ca -0.50 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 58.71 3bud h GLU 642 Cb 1.27 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 30.57 3bud h GLU 642 CO 0.57 0.25 0.00 0.72 -0.73 0.00 0.00 179.01 179.82 3bud n HIS 643 N -5.05 1.71 -4.57 0.92 8.25 -1.26 -4.86 115.22 110.36 3bud n HIS 643 Ca 0.14 -0.67 -0.33 0.00 -0.26 0.00 0.00 57.72 56.61 3bud n HIS 643 Cb 0.43 -0.35 -0.16 0.00 1.12 0.00 0.00 29.99 31.03 3bud n HIS 643 CO 0.00 0.00 0.00 0.99 0.64 0.00 0.00 176.34 177.97 3bud s THR 644 N -2.25 2.41 0.32 1.59 2.01 -1.15 -0.62 115.64 117.94 3bud s THR 644 Ca 0.52 -0.86 0.07 0.00 0.31 0.00 0.00 61.69 61.74 3bud s THR 644 Cb 0.37 -2.00 -0.03 0.00 0.01 0.00 0.00 72.50 70.85 3bud s THR 644 CO 0.21 0.53 0.27 -0.94 -0.69 0.00 0.00 174.62 174.00 3bud s SER 645 N 0.83 5.35 -0.08 3.53 1.04 -0.46 -4.67 113.70 119.24 3bud s SER 645 Ca -0.06 -0.44 0.03 0.00 0.48 0.00 0.00 55.95 55.97 3bud s SER 645 Cb -0.15 -1.07 0.01 0.00 0.10 0.00 0.00 66.02 64.90 3bud s SER 645 CO -0.01 -0.28 -0.17 -0.31 0.98 0.00 0.00 173.24 173.44 3bud s TYR 646 N -2.26 1.94 0.43 5.02 1.51 -1.26 -0.47 117.35 122.25 3bud s TYR 646 Ca 0.39 -0.75 -0.25 0.00 -1.01 0.00 0.00 57.07 55.46 3bud s TYR 646 Cb -0.06 -1.35 -0.08 0.00 -0.11 0.00 0.00 41.96 40.36 3bud s TYR 646 CO 0.26 -0.33 1.25 0.00 -1.11 0.00 0.00 175.55 175.62 3bud s ALA 647 N 0.49 3.12 0.50 3.71 0.00 -0.74 -4.95 121.76 123.89 3bud s ALA 647 Ca -0.16 1.12 -0.14 0.00 0.00 0.00 0.00 51.96 52.77 3bud s ALA 647 Cb -0.16 -3.45 -0.07 0.00 0.00 0.00 0.00 23.12 19.44 3bud s ALA 647 CO 0.06 -0.78 0.94 -1.54 0.00 0.00 0.00 175.76 174.44 3bud s SER 648 N -1.00 6.55 -0.03 0.00 1.04 0.12 -4.87 113.70 115.50 3bud s SER 648 Ca 0.60 1.45 0.02 0.00 0.48 0.00 0.00 55.95 58.49 3bud s SER 648 Cb -0.34 -2.46 0.01 0.00 0.10 0.00 0.00 66.02 63.33 3bud s SER 648 CO 0.43 -0.58 -0.07 0.20 0.98 0.00 0.00 173.24 174.20 3bud s ASN 649 N -3.24 1.01 -0.16 7.02 0.01 -1.26 -0.62 114.94 117.70 3bud s ASN 649 Ca 0.57 -0.15 -0.01 0.00 -0.71 0.00 0.00 52.86 52.56 3bud s ASN 649 Cb -0.10 -0.37 0.04 0.00 0.41 0.00 0.00 41.25 41.23 3bud s ASN 649 CO 0.34 0.01 -0.04 -0.22 -1.51 0.00 0.00 177.10 175.68 3bud s LEU 650 N 0.50 1.51 -0.33 0.60 2.96 0.62 -0.75 118.68 123.79 3bud s LEU 650 Ca -0.07 -0.63 -0.16 0.00 -0.22 0.00 0.00 54.13 53.06 3bud s LEU 650 Cb -0.11 -0.86 -0.01 0.00 0.50 0.00 0.00 46.19 45.70 3bud s LEU 650 CO 0.00 -0.19 0.40 -0.22 -1.32 0.00 0.00 176.35 175.03 3bud s LEU 651 N 1.67 4.35 -0.35 -0.68 2.96 0.61 -0.46 118.68 126.77 3bud s LEU 651 Ca 0.01 -0.10 -0.11 0.00 -0.22 0.00 0.00 54.13 53.71 3bud s LEU 651 Cb -0.15 -2.42 0.01 0.00 0.50 0.00 0.00 46.19 44.13 3bud s LEU 651 CO -0.08 -0.35 0.20 -0.76 -1.32 0.00 0.00 176.35 174.05 3bud s LEU 652 N 2.12 4.54 -0.17 -0.68 1.43 0.91 -2.21 118.68 124.61 3bud s LEU 652 Ca 0.14 -0.75 -0.32 0.00 -1.03 0.00 0.00 54.13 52.17 3bud s LEU 652 Cb -0.16 -2.05 0.14 0.00 0.03 0.00 0.00 46.19 44.15 3bud s LEU 652 CO 0.12 -0.31 1.13 0.00 0.23 0.00 0.00 176.35 177.52 3bud s ARG 653 N 1.61 0.41 0.41 1.70 1.70 -0.05 -1.70 118.95 123.03 3bud s ARG 653 Ca 0.04 -0.05 -0.22 0.00 -0.47 0.00 0.00 55.73 55.03 3bud s ARG 653 Cb -0.18 0.19 -0.10 0.00 -0.57 0.00 0.00 34.95 34.29 3bud s ARG 653 CO 0.07 -0.16 0.99 0.15 -1.08 0.00 0.00 175.30 175.27 3bud s LYS 654 N -1.89 4.20 -0.92 3.89 1.02 -1.26 -4.23 119.74 120.55 3bud s LYS 654 Ca 0.06 1.29 -0.01 0.00 0.02 0.00 0.00 55.97 57.32 3bud s LYS 654 Cb -0.01 -2.36 -0.01 0.00 -0.52 0.00 0.00 37.83 34.93 3bud s LYS 654 CO -0.04 -0.07 0.77 -1.71 -0.92 0.00 0.00 175.35 173.38 3bud n ASN 655 N -0.35 -2.93 -4.79 2.83 5.15 -1.26 -4.97 115.26 108.94 3bud n ASN 655 Ca 0.06 -0.51 -0.34 0.00 -0.60 0.00 0.00 54.58 53.20 3bud n ASN 655 Cb 0.52 -4.17 -0.00 0.00 -0.53 0.00 0.00 39.78 35.60 3bud n ASN 655 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 3bud s PRO 656 N -4.83 3.40 0.32 1.20 0.04 -1.26 -5.07 135.00 128.79 3bud s PRO 656 Ca 0.09 1.36 0.10 0.00 0.04 0.00 0.00 61.00 62.59 3bud s PRO 656 Cb -0.01 -2.03 -0.06 0.00 0.04 0.00 0.00 34.50 32.44 3bud s PRO 656 CO 0.58 -0.76 -0.08 0.95 0.04 0.00 0.00 177.00 177.72 3bud s THR 657 N -2.15 2.54 0.81 1.26 -4.23 -1.26 -5.14 115.64 107.47 3bud s THR 657 Ca 0.67 -2.17 -0.14 0.00 -1.18 0.00 0.00 61.69 58.88 3bud s THR 657 Cb -0.18 -2.61 0.06 0.00 1.34 0.00 0.00 72.50 71.10 3bud s THR 657 CO 0.30 -0.27 1.00 -1.54 -0.54 0.00 0.00 174.62 173.57 3bud n SER 658 N -0.80 0.31 -3.37 3.99 3.41 -1.26 -5.02 113.62 110.88 3bud n SER 658 Ca -0.05 0.55 -0.25 0.00 -0.26 0.00 0.00 58.87 58.86 3bud n SER 658 Cb 0.62 -1.43 -0.10 0.00 -0.26 0.00 0.00 64.21 63.04 3bud n SER 658 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 3bud s LEU 659 N -4.30 1.00 0.53 1.04 1.43 -1.26 -5.09 118.68 112.03 3bud s LEU 659 Ca 0.70 -2.65 -0.17 0.00 -1.03 0.00 0.00 54.13 50.97 3bud s LEU 659 Cb -0.29 -0.20 -0.07 0.00 0.03 0.00 0.00 46.19 45.66 3bud s LEU 659 CO 0.54 -0.20 1.02 -2.16 0.23 0.00 0.00 176.35 175.78 3bud s PRO 660 N 0.47 3.69 -0.19 1.29 0.04 -1.26 -4.58 135.00 134.45 3bud s PRO 660 Ca 0.28 1.16 0.20 0.00 0.04 0.00 0.00 61.00 62.68 3bud s PRO 660 Cb -0.05 -2.09 0.47 0.00 0.04 0.00 0.00 34.50 32.88 3bud s PRO 660 CO -0.12 -0.50 1.15 1.28 0.04 0.00 0.00 177.00 178.84 3bud n LEU 661 N -1.54 2.06 0.00 -3.56 4.77 -1.26 -4.73 117.00 112.73 3bud n LEU 661 Ca 0.08 -3.11 0.00 0.00 -0.03 0.00 0.00 56.01 52.95 3bud n LEU 661 Cb 0.53 0.13 0.00 0.00 -2.33 0.00 0.00 43.42 41.76 3bud n LEU 661 CO 0.44 1.10 0.00 0.61 -1.33 0.00 0.00 177.39 178.21 3bud n GLY 662 N -0.37 3.09 0.00 -0.72 0.00 -1.26 -1.40 105.19 104.53 3bud n GLY 662 Ca 0.14 0.14 0.12 0.00 0.00 0.00 0.00 46.02 46.42 3bud n GLY 662 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3bud n GLN 663 N 14.00 0.09 -1.68 1.61 6.02 -1.26 -4.85 117.38 131.31 3bud n GLN 663 Ca 0.00 0.07 -0.53 0.00 -0.01 0.00 0.00 57.00 56.53 3bud n GLN 663 Cb 0.00 -1.50 -0.06 0.00 1.02 0.00 0.00 30.24 29.70 3bud n GLN 663 CO 0.00 0.00 0.00 0.98 -1.01 0.00 0.00 177.06 177.03 3bud n TYR 664 N -1.44 2.08 0.90 1.08 9.36 -0.49 -4.83 117.16 123.81 3bud n TYR 664 Ca 0.07 0.36 0.10 0.00 3.32 0.00 0.00 57.90 61.76 3bud n TYR 664 Cb 0.26 -2.51 0.50 0.00 -0.63 0.00 0.00 39.34 36.96 3bud n TYR 664 CO 0.00 0.00 0.00 -0.35 0.22 0.00 0.00 176.86 176.73 3bud n PRO 665 N 5.18 0.20 -4.74 2.98 -0.04 -1.26 -4.72 135.00 132.60 3bud n PRO 665 Ca 0.23 0.11 -0.33 0.00 -0.04 0.00 0.00 63.50 63.47 3bud n PRO 665 Cb 0.20 -1.50 -0.16 0.00 -0.04 0.00 0.00 33.50 32.00 3bud n PRO 665 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 3bud s GLU 666 N -2.71 3.19 0.29 0.54 0.41 -1.26 -5.11 118.70 114.05 3bud s GLU 666 Ca 0.17 -0.78 -0.29 0.00 -0.41 0.00 0.00 54.97 53.66 3bud s GLU 666 Cb 0.14 -2.53 -0.10 0.00 -1.78 0.00 0.00 34.13 29.86 3bud s GLU 666 CO 0.34 0.09 1.19 -0.51 -0.49 0.00 0.00 175.26 175.87 3bud s ASP 667 N 0.62 7.06 0.31 -0.19 1.01 -1.26 -4.94 116.67 119.28 3bud s ASP 667 Ca -0.10 2.43 -0.29 0.00 0.71 0.00 0.00 52.55 55.31 3bud s ASP 667 Cb -0.16 -2.63 -0.10 0.00 1.01 0.00 0.00 42.92 41.03 3bud s ASP 667 CO 0.03 -0.32 1.35 -0.69 0.21 0.00 0.00 175.17 175.74 3bud s VAL 668 N -1.03 2.69 0.09 -1.27 1.01 -1.26 -4.70 120.40 115.93 3bud s VAL 668 Ca 0.47 0.66 0.02 0.00 0.00 0.00 0.00 61.98 63.13 3bud s VAL 668 Cb -0.35 -3.42 -0.04 0.00 0.00 0.00 0.00 36.38 32.57 3bud s VAL 668 CO 0.45 0.14 0.17 -0.54 0.00 0.00 0.00 175.10 175.32 3bud s LYS 669 N -1.44 3.18 0.17 2.72 3.01 0.07 -4.99 119.74 122.46 3bud s LYS 669 Ca 0.52 -0.60 0.08 0.00 -1.01 0.00 0.00 55.97 54.96 3bud s LYS 669 Cb -0.40 -2.87 -0.04 0.00 -1.01 0.00 0.00 37.83 33.50 3bud s LYS 669 CO 0.51 0.57 -0.17 -0.06 0.51 0.00 0.00 175.35 176.71 3bud s PHE 670 N -1.53 1.76 0.06 3.18 0.40 -1.26 -0.29 117.98 120.30 3bud s PHE 670 Ca 0.32 -0.50 -0.27 0.00 -0.60 0.00 0.00 56.93 55.88 3bud s PHE 670 Cb -0.12 -0.87 0.09 0.00 0.51 0.00 0.00 43.02 42.63 3bud s PHE 670 CO 0.25 0.32 0.96 0.20 0.70 0.00 0.00 175.22 177.66 3bud s GLY 671 N -2.78 -0.35 0.55 4.36 0.00 -0.94 -4.93 107.32 103.22 3bud s GLY 671 Ca 0.17 0.63 -0.19 0.00 0.00 0.00 0.00 44.72 45.32 3bud s GLY 671 CO 0.06 0.18 1.14 0.99 0.00 0.00 0.00 173.10 175.47 3bud s ASP 672 N -2.71 5.68 0.19 1.64 1.01 -1.26 -0.87 116.67 120.35 3bud s ASP 672 Ca 0.09 2.20 -0.31 0.00 0.71 0.00 0.00 52.55 55.24 3bud s ASP 672 Cb -0.01 -2.58 -0.16 0.00 1.01 0.00 0.00 42.92 41.18 3bud s ASP 672 CO -0.04 -1.25 0.97 -2.65 0.21 0.00 0.00 175.17 172.41 3bud n PRO 673 N -1.31 0.81 -3.49 8.23 -0.02 -1.26 -4.67 135.00 133.29 3bud n PRO 673 Ca 0.12 0.29 -0.14 0.00 -2.02 0.00 0.00 63.50 61.75 3bud n PRO 673 Cb 0.51 -1.64 -0.04 0.00 -0.02 0.00 0.00 33.50 32.31 3bud n PRO 673 CO 0.00 0.00 0.00 -0.98 1.98 0.00 0.00 175.50 176.50 3bud s ARG 674 N -0.75 1.04 0.42 -0.52 1.70 -1.26 -4.99 118.95 114.58 3bud s ARG 674 Ca 0.70 -0.08 -0.26 0.00 -0.47 0.00 0.00 55.73 55.61 3bud s ARG 674 Cb -0.88 0.49 -0.09 0.00 -0.57 0.00 0.00 34.95 33.89 3bud s ARG 674 CO 0.55 -0.39 1.42 -1.21 -1.08 0.00 0.00 175.30 174.59 3bud s GLU 675 N -2.33 3.89 0.05 3.89 2.02 -1.26 -4.17 118.70 120.79 3bud s GLU 675 Ca -0.04 2.41 0.00 0.00 0.02 0.00 0.00 54.97 57.37 3bud s GLU 675 Cb -0.01 -2.78 -0.03 0.00 0.10 0.00 0.00 34.13 31.41 3bud s GLU 675 CO -0.02 -0.65 -0.05 0.96 0.02 0.00 0.00 175.26 175.53 3bud s ILE 676 N -1.19 0.36 0.01 -1.63 -4.36 -1.00 -4.97 121.20 108.42 3bud s ILE 676 Ca 0.57 -1.55 0.04 0.00 -0.26 0.00 0.00 60.65 59.45 3bud s ILE 676 Cb -0.43 -1.17 -0.01 0.00 1.25 0.00 0.00 42.46 42.09 3bud s ILE 676 CO 0.57 -0.78 -0.12 -0.44 0.24 0.00 0.00 174.94 174.41 3bud s SER 677 N -2.46 1.39 0.03 4.36 0.01 -1.26 -0.23 113.70 115.54 3bud s SER 677 Ca 0.01 -0.29 0.02 0.00 1.31 0.00 0.00 55.95 57.00 3bud s SER 677 Cb 0.01 -0.13 -0.02 0.00 0.21 0.00 0.00 66.02 66.09 3bud s SER 677 CO -0.05 0.09 -0.07 -0.76 0.41 0.00 0.00 173.24 172.86 3bud s LEU 678 N -0.56 2.19 -0.09 2.44 1.43 0.04 -4.98 118.68 119.15 3bud s LEU 678 Ca 0.03 -0.44 -0.04 0.00 -1.03 0.00 0.00 54.13 52.66 3bud s LEU 678 Cb -0.06 -0.21 0.05 0.00 0.03 0.00 0.00 46.19 46.01 3bud s LEU 678 CO 0.00 -0.13 0.18 -0.60 0.23 0.00 0.00 176.35 176.03 3bud s ARG 679 N -1.21 0.07 -0.16 1.70 3.52 -1.26 -1.01 118.95 120.59 3bud s ARG 679 Ca -0.07 0.57 -0.06 0.00 -0.13 0.00 0.00 55.73 56.04 3bud s ARG 679 Cb -0.08 -0.21 -0.04 0.00 -1.56 0.00 0.00 34.95 33.06 3bud s ARG 679 CO 0.00 -0.28 0.05 0.08 -0.81 0.00 0.00 175.30 174.35 3bud s VAL 680 N 2.11 4.73 0.00 7.11 1.01 -1.26 -4.99 120.40 129.11 3bud s VAL 680 Ca 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 61.98 61.92 3bud s VAL 680 Cb -0.12 -3.11 0.00 0.00 0.00 0.00 0.00 36.38 33.16 3bud s VAL 680 CO -0.06 0.49 0.00 0.61 0.00 0.00 0.00 175.10 176.14 3bud n GLY 681 N 3.23 2.86 1.68 4.51 0.00 -1.26 -2.01 105.19 114.20 3bud n GLY 681 Ca -0.17 -0.33 -0.04 0.00 0.00 0.00 0.00 46.02 45.48 3bud n GLY 681 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 3bud n ASN 682 N 1.00 4.23 -2.41 1.61 0.23 -1.26 -4.98 115.26 113.69 3bud n ASN 682 Ca 0.00 -3.30 0.00 0.00 -0.53 0.00 0.00 54.58 50.75 3bud n ASN 682 Cb 0.00 -0.70 0.00 0.00 -2.08 0.00 0.00 39.78 37.00 3bud n ASN 682 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 3bud n GLY 683 N -0.44 -0.29 3.77 4.83 0.00 -0.85 -4.98 105.19 107.23 3bud n GLY 683 Ca 0.37 -1.71 -0.33 0.00 0.00 0.00 0.00 46.02 44.35 3bud n GLY 683 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3bud s PRO 684 N 0.24 2.78 -0.22 1.61 0.04 -1.26 -4.83 135.00 133.37 3bud s PRO 684 Ca 0.00 1.41 -0.10 0.00 0.04 0.00 0.00 61.00 62.36 3bud s PRO 684 Cb 0.00 -1.95 -0.05 0.00 0.04 0.00 0.00 34.50 32.55 3bud s PRO 684 CO 0.00 -1.27 0.13 0.99 0.04 0.00 0.00 177.00 176.89 3bud s THR 685 N -2.30 5.23 -0.11 1.26 2.01 0.26 -4.31 115.64 117.67 3bud s THR 685 Ca 0.67 0.13 -0.00 0.00 0.31 0.00 0.00 61.69 62.81 3bud s THR 685 Cb -0.21 -3.41 -0.02 0.00 0.01 0.00 0.00 72.50 68.87 3bud s THR 685 CO 0.41 0.39 -0.10 -0.76 -0.69 0.00 0.00 174.62 173.87 3bud s LEU 686 N 0.78 2.92 -0.08 4.42 1.43 -0.18 -0.32 118.68 127.65 3bud s LEU 686 Ca 0.07 -0.20 0.00 0.00 -1.03 0.00 0.00 54.13 52.97 3bud s LEU 686 Cb -0.13 -1.65 -0.03 0.00 0.03 0.00 0.00 46.19 44.41 3bud s LEU 686 CO 0.02 0.24 -0.07 0.00 0.23 0.00 0.00 176.35 176.77 3bud s ALA 687 N -0.06 2.98 0.09 4.21 0.00 -0.39 -0.78 121.76 127.81 3bud s ALA 687 Ca -0.01 -0.88 0.10 0.00 0.00 0.00 0.00 51.96 51.17 3bud s ALA 687 Cb -0.14 -1.26 -0.03 0.00 0.00 0.00 0.00 23.12 21.69 3bud s ALA 687 CO 0.03 0.54 -0.27 -0.06 0.00 0.00 0.00 175.76 176.01 3bud s PHE 688 N -0.71 2.30 0.89 0.00 0.40 0.68 -0.13 117.98 121.41 3bud s PHE 688 Ca 0.11 -0.40 -0.11 0.00 -0.60 0.00 0.00 56.93 55.93 3bud s PHE 688 Cb -0.11 -1.31 0.12 0.00 0.51 0.00 0.00 43.02 42.24 3bud s PHE 688 CO 0.02 0.24 1.09 -1.54 0.70 0.00 0.00 175.22 175.73 3bud s SER 689 N -1.68 3.52 0.23 1.36 1.04 0.75 -2.39 113.70 116.54 3bud s SER 689 Ca 0.13 1.50 0.17 0.00 0.48 0.00 0.00 55.95 58.23 3bud s SER 689 Cb -0.10 -2.18 0.88 0.00 0.10 0.00 0.00 66.02 64.72 3bud s SER 689 CO 0.04 -2.61 1.53 -1.84 0.98 0.00 0.00 173.24 171.34 3bud n GLU 690 N -3.87 0.11 -0.16 4.02 0.28 -1.26 -0.54 120.64 119.23 3bud n GLU 690 Ca 0.07 0.56 0.08 0.00 -0.16 0.00 0.00 57.16 57.71 3bud n GLU 690 Cb 0.55 -1.83 0.24 0.00 1.43 0.00 0.00 31.44 31.83 3bud n GLU 690 CO 0.00 0.00 0.00 1.04 -0.16 0.00 0.00 177.13 178.01 3bud n GLN 691 N -2.07 1.88 -0.89 3.44 3.00 -1.26 -4.42 117.38 117.07 3bud n GLN 691 Ca -0.00 -1.35 0.00 0.00 -0.01 0.00 0.00 57.00 55.63 3bud n GLN 691 Cb 0.06 -1.35 0.00 0.00 0.00 0.00 0.00 30.24 28.96 3bud n GLN 691 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 3bud n GLY 692 N 1.15 0.47 3.63 1.08 0.00 0.30 -4.90 105.19 106.92 3bud n GLY 692 Ca 0.15 -0.77 -0.34 0.00 0.00 0.00 0.00 46.02 45.05 3bud n GLY 692 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3bud s LEU 693 N 0.00 3.40 0.20 0.99 1.43 -1.26 -4.75 118.68 118.70 3bud s LEU 693 Ca 0.00 0.06 -0.32 0.00 -1.03 0.00 0.00 54.13 52.84 3bud s LEU 693 Cb 0.00 -1.77 -0.15 0.00 0.03 0.00 0.00 46.19 44.30 3bud s LEU 693 CO 0.00 0.35 1.19 -0.11 0.23 0.00 0.00 176.35 178.01 3bud n LEU 694 N 2.32 1.87 0.00 1.79 7.94 -1.26 -0.18 117.00 129.47 3bud n LEU 694 Ca -0.18 1.15 0.00 0.00 -1.11 0.00 0.00 56.01 55.86 3bud n LEU 694 Cb 0.53 -1.27 0.00 0.00 0.53 0.00 0.00 43.42 43.22 3bud n LEU 694 CO 0.28 -1.16 -0.39 2.29 -1.11 0.00 0.00 177.39 177.30 3bud n LYS 695 N 1.66 1.98 -3.50 1.96 2.85 0.82 -2.05 118.16 121.88 3bud n LYS 695 Ca 0.14 0.00 -0.14 0.00 -1.05 0.00 0.00 58.31 57.26 3bud n LYS 695 Cb 0.27 -0.89 -0.04 0.00 -0.65 0.00 0.00 35.03 33.71 3bud n LYS 695 CO 0.00 0.00 0.00 -1.54 -0.05 0.00 0.00 177.40 175.81 3bud s SER 696 N -1.94 -0.53 -0.06 -5.58 1.04 -1.06 -1.67 113.70 103.90 3bud s SER 696 Ca 0.00 0.21 0.02 0.00 0.48 0.00 0.00 55.95 56.67 3bud s SER 696 Cb 0.00 0.54 0.01 0.00 0.10 0.00 0.00 66.02 66.68 3bud s SER 696 CO 0.00 -0.80 -0.12 -0.63 0.98 0.00 0.00 173.24 172.68 3bud s ILE 697 N -2.71 1.06 -0.24 -1.02 1.01 -0.33 -1.26 121.20 117.71 3bud s ILE 697 Ca -0.04 -0.45 -0.01 0.00 0.00 0.00 0.00 60.65 60.16 3bud s ILE 697 Cb -0.01 -0.97 0.03 0.00 0.01 0.00 0.00 42.46 41.52 3bud s ILE 697 CO -0.04 0.34 -0.09 -1.58 0.00 0.00 0.00 174.94 173.57 3bud s GLN 698 N 0.59 2.79 0.07 2.79 0.74 0.56 -0.73 119.66 126.46 3bud s GLN 698 Ca -0.12 -1.00 -0.20 0.00 0.05 0.00 0.00 55.36 54.08 3bud s GLN 698 Cb -0.15 -2.90 -0.11 0.00 1.10 0.00 0.00 33.01 30.95 3bud s GLN 698 CO 0.03 -0.39 1.51 -0.07 -0.55 0.00 0.00 175.29 175.82 3bud h LEU 699 N 7.97 0.30 -8.82 3.68 3.38 -1.85 0.75 115.31 120.73 3bud h LEU 699 Ca -0.33 -0.29 -0.36 0.00 0.09 0.00 0.00 57.88 56.98 3bud h LEU 699 Cb 1.10 -0.08 -0.14 0.00 0.09 0.00 0.00 40.66 41.63 3bud h LEU 699 CO 0.57 0.52 -0.68 0.42 0.09 0.00 0.00 178.44 179.36 3bud s THR 700 N -5.04 1.09 0.25 0.22 -4.23 -1.26 -4.09 115.64 102.59 3bud s THR 700 Ca -0.14 -2.05 -0.07 0.00 -1.18 0.00 0.00 61.69 58.25 3bud s THR 700 Cb 0.06 -2.18 0.41 0.00 1.34 0.00 0.00 72.50 72.13 3bud s THR 700 CO 0.72 -0.46 1.42 0.00 -0.54 0.00 0.00 174.62 175.76 3bud n GLN 701 N -0.35 -0.09 0.07 3.99 1.13 -1.26 -1.87 117.38 119.00 3bud n GLN 701 Ca -0.07 1.42 -0.02 0.00 -1.94 0.00 0.00 57.00 56.39 3bud n GLN 701 Cb 0.63 -2.11 -0.06 0.00 0.11 0.00 0.00 30.24 28.80 3bud n GLN 701 CO 0.00 0.00 0.00 0.38 -1.44 0.00 0.00 177.06 176.00 3bud h ASP 702 N 0.00 0.00 -4.02 1.08 2.03 -1.99 -3.48 116.42 110.04 3bud h ASP 702 Ca 0.43 0.00 -0.49 0.00 -0.73 0.00 0.00 57.03 56.24 3bud h ASP 702 Cb 0.66 0.00 0.18 0.00 -0.83 0.00 0.00 39.33 39.34 3bud h ASP 702 CO -0.93 0.69 0.19 -0.94 -1.03 0.00 0.00 179.24 177.22 3bud s SER 703 N -6.23 2.78 0.71 4.15 1.04 -0.78 -4.98 113.70 110.38 3bud s SER 703 Ca -0.00 1.88 -0.15 0.00 0.48 0.00 0.00 55.95 58.17 3bud s SER 703 Cb 0.08 -2.44 0.03 0.00 0.10 0.00 0.00 66.02 63.79 3bud s SER 703 CO 0.79 -3.14 1.15 -2.84 0.98 0.00 0.00 173.24 170.19 3bud s PRO 704 N -4.69 2.39 -0.83 4.02 0.02 -1.26 -4.84 135.00 129.82 3bud s PRO 704 Ca 0.66 1.56 -0.23 0.00 0.02 0.00 0.00 61.00 63.01 3bud s PRO 704 Cb -0.22 -1.88 0.07 0.00 0.02 0.00 0.00 34.50 32.49 3bud s PRO 704 CO 0.59 -1.60 1.19 -1.01 -0.33 0.00 0.00 177.00 175.84 3bud s HIS 705 N -2.22 2.65 -0.12 6.54 3.76 -1.26 -4.29 115.29 120.35 3bud s HIS 705 Ca 0.70 -0.69 -0.30 0.00 -0.15 0.00 0.00 55.06 54.62 3bud s HIS 705 Cb -0.24 -4.47 -0.02 0.00 1.11 0.00 0.00 32.58 28.96 3bud s HIS 705 CO 0.45 -1.78 1.21 0.08 -0.85 0.00 0.00 174.74 173.84 3bud s VAL 706 N 4.37 4.32 -0.17 -0.90 1.01 0.09 -4.78 120.40 124.34 3bud s VAL 706 Ca 0.33 1.62 -0.30 0.00 0.00 0.00 0.00 61.98 63.64 3bud s VAL 706 Cb -0.08 -4.04 -0.07 0.00 0.00 0.00 0.00 36.38 32.19 3bud s VAL 706 CO 0.02 -0.07 2.15 -2.65 0.00 0.00 0.00 175.10 174.55 3bud n PRO 707 N 5.86 2.10 -3.57 2.72 -0.02 -1.26 -1.18 135.00 139.65 3bud n PRO 707 Ca 0.12 0.64 -0.27 0.00 -2.02 0.00 0.00 63.50 61.98 3bud n PRO 707 Cb 0.46 -3.08 -0.16 0.00 -0.02 0.00 0.00 33.50 30.70 3bud n PRO 707 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 3bud s VAL 708 N 7.11 -0.11 -0.15 -1.45 1.01 -0.67 -4.09 120.40 122.06 3bud s VAL 708 Ca 0.99 -0.42 0.02 0.00 0.00 0.00 0.00 61.98 62.56 3bud s VAL 708 Cb -0.43 -0.76 0.00 0.00 0.00 0.00 0.00 36.38 35.19 3bud s VAL 708 CO 0.39 -0.47 -0.19 -2.28 0.00 0.00 0.00 175.10 172.55 3bud s HIS 709 N 2.14 2.71 0.22 5.22 5.04 -0.37 -2.91 115.29 127.34 3bud s HIS 709 Ca 0.05 -1.21 -0.25 0.00 -1.54 0.00 0.00 55.06 52.11 3bud s HIS 709 Cb -0.16 -1.84 -0.09 0.00 0.04 0.00 0.00 32.58 30.53 3bud s HIS 709 CO -0.22 -0.55 0.82 -0.06 -2.34 0.00 0.00 174.74 172.39 3bud s PHE 710 N 0.80 3.82 -0.12 3.88 0.08 -0.87 -0.97 117.98 124.61 3bud s PHE 710 Ca -0.07 1.65 -0.12 0.00 0.12 0.00 0.00 56.93 58.51 3bud s PHE 710 Cb -0.15 -2.80 0.03 0.00 -0.57 0.00 0.00 43.02 39.53 3bud s PHE 710 CO -0.01 0.41 0.34 0.21 -0.10 0.00 0.00 175.22 176.07 3bud s LYS 711 N -1.50 0.42 -0.17 0.44 2.20 -0.06 -4.75 119.74 116.33 3bud s LYS 711 Ca 0.41 0.43 -0.06 0.00 -0.36 0.00 0.00 55.97 56.39 3bud s LYS 711 Cb -0.21 0.20 -0.04 0.00 -1.51 0.00 0.00 37.83 36.27 3bud s LYS 711 CO 0.25 -0.06 0.02 -0.06 -0.36 0.00 0.00 175.35 175.15 3bud s PHE 712 N 0.07 3.17 0.31 4.03 0.40 -1.26 -0.21 117.98 124.48 3bud s PHE 712 Ca -0.01 -0.06 0.03 0.00 -0.60 0.00 0.00 56.93 56.29 3bud s PHE 712 Cb -0.03 -2.02 -0.05 0.00 0.51 0.00 0.00 43.02 41.44 3bud s PHE 712 CO 0.01 0.11 0.09 -0.51 0.70 0.00 0.00 175.22 175.62 3bud s LEU 713 N 0.29 1.89 -0.01 -0.37 1.02 -0.57 -1.10 118.68 119.83 3bud s LEU 713 Ca 0.01 -1.44 0.03 0.00 0.02 0.00 0.00 54.13 52.75 3bud s LEU 713 Cb -0.13 -0.12 -0.01 0.00 0.02 0.00 0.00 46.19 45.95 3bud s LEU 713 CO 0.01 -0.73 -0.10 -1.59 0.02 0.00 0.00 176.35 173.96 3bud s LYS 714 N -3.91 0.84 0.03 1.70 -2.85 0.96 -1.51 119.74 115.00 3bud s LYS 714 Ca 0.35 -0.37 -0.02 0.00 -1.00 0.00 0.00 55.97 54.93 3bud s LYS 714 Cb 0.07 -0.81 -0.04 0.00 -2.06 0.00 0.00 37.83 34.99 3bud s LYS 714 CO 0.15 0.22 0.22 0.71 0.10 0.00 0.00 175.35 176.75 3bud s TYR 715 N -0.24 3.53 0.00 1.78 2.02 -0.04 -0.67 117.35 123.75 3bud s TYR 715 Ca 0.04 0.35 0.00 0.00 -0.37 0.00 0.00 57.07 57.09 3bud s TYR 715 Cb -0.04 -1.83 0.00 0.00 -0.40 0.00 0.00 41.96 39.69 3bud s TYR 715 CO -0.00 0.60 0.00 0.41 -1.57 0.00 0.00 175.55 174.99 3bud n GLY 716 N 0.62 4.13 3.28 0.71 0.00 -1.26 -1.13 105.19 111.54 3bud n GLY 716 Ca -0.08 -2.08 -0.25 0.00 0.00 0.00 0.00 46.02 43.61 3bud n GLY 716 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3bud s VAL 717 N 1.01 1.76 0.38 1.61 1.01 -1.25 -3.42 120.40 121.51 3bud s VAL 717 Ca 0.00 -1.43 -0.27 0.00 0.00 0.00 0.00 61.98 60.28 3bud s VAL 717 Cb 0.00 -1.57 -0.09 0.00 0.00 0.00 0.00 36.38 34.72 3bud s VAL 717 CO 0.00 0.07 1.24 -0.13 0.00 0.00 0.00 175.10 176.28 3bud s ARG 718 N -1.63 4.14 0.00 2.72 0.52 -1.25 -4.62 118.95 118.83 3bud s ARG 718 Ca 0.08 2.03 0.24 0.00 -0.52 0.00 0.00 55.73 57.55 3bud s ARG 718 Cb -0.10 -2.83 0.23 0.00 0.52 0.00 0.00 34.95 32.77 3bud s ARG 718 CO 0.03 -0.31 1.22 -1.13 0.02 0.00 0.00 175.30 175.13 3bud n SER 719 N 0.34 0.67 -4.14 0.23 3.41 -1.26 -4.81 113.62 108.07 3bud n SER 719 Ca 0.03 -0.49 -0.17 0.00 -0.26 0.00 0.00 58.87 57.97 3bud n SER 719 Cb 0.44 0.54 -0.12 0.00 -0.26 0.00 0.00 64.21 64.81 3bud n SER 719 CO 0.00 0.00 0.00 -1.00 -0.16 0.00 0.00 175.04 173.88 3bud s HIS 720 N -3.02 1.09 0.00 7.33 3.76 -1.26 -5.10 115.29 118.10 3bud s HIS 720 Ca 0.09 -0.44 0.00 0.00 -0.15 0.00 0.00 55.06 54.56 3bud s HIS 720 Cb 0.17 -0.62 0.00 0.00 1.11 0.00 0.00 32.58 33.23 3bud s HIS 720 CO 0.76 0.02 0.00 0.41 -0.85 0.00 0.00 174.74 175.09 3bud n GLY 721 N 1.45 -0.55 3.75 -2.22 0.00 -1.26 -4.89 105.19 101.47 3bud n GLY 721 Ca -0.21 -1.24 -0.40 0.00 0.00 0.00 0.00 46.02 44.17 3bud n GLY 721 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3bud s ASP 722 N -4.00 7.40 -0.05 1.61 1.01 -1.26 -5.03 116.67 116.35 3bud s ASP 722 Ca 0.00 2.10 -0.10 0.00 0.71 0.00 0.00 52.55 55.26 3bud s ASP 722 Cb 0.00 -2.61 -0.05 0.00 1.01 0.00 0.00 42.92 41.27 3bud s ASP 722 CO 0.00 -0.06 0.27 -0.13 0.21 0.00 0.00 175.17 175.46 3bud s ARG 723 N -1.03 3.65 0.59 8.23 1.81 -1.26 -4.62 118.95 126.32 3bud s ARG 723 Ca 0.45 0.09 -0.19 0.00 -1.72 0.00 0.00 55.73 54.35 3bud s ARG 723 Cb -0.29 -3.18 -0.05 0.00 -0.45 0.00 0.00 34.95 30.99 3bud s ARG 723 CO 0.36 0.72 1.11 0.43 -0.68 0.00 0.00 175.30 177.24 3bud n SER 724 N 1.75 1.45 -0.07 0.23 7.64 -1.26 -4.56 113.62 118.79 3bud n SER 724 Ca -0.16 0.86 0.00 0.00 1.01 0.00 0.00 58.87 60.58 3bud n SER 724 Cb 0.54 -1.46 0.00 0.00 -1.01 0.00 0.00 64.21 62.28 3bud n SER 724 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3bud n GLY 725 N 1.10 3.81 0.39 0.23 0.00 -0.93 -4.52 105.19 105.27 3bud n GLY 725 Ca 0.13 -1.04 0.18 0.00 0.00 0.00 0.00 46.02 45.29 3bud n GLY 725 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3bud h ALA 726 N 1.60 2.29 0.00 4.61 0.00 -1.84 -3.23 119.26 122.68 3bud h ALA 726 Ca 0.00 -0.00 -0.31 0.00 0.00 0.00 0.00 54.91 54.59 3bud h ALA 726 Cb 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 17.72 3bud h ALA 726 CO 0.00 -0.50 -1.80 0.66 0.00 0.00 0.00 179.25 177.61 3bud n TYR 727 N -4.44 0.49 -3.35 0.00 4.02 -1.26 -2.56 117.16 110.05 3bud n TYR 727 Ca 0.15 0.21 -0.38 0.00 -0.01 0.00 0.00 57.90 57.87 3bud n TYR 727 Cb 0.62 -1.00 -0.06 0.00 -0.02 0.00 0.00 39.34 38.88 3bud n TYR 727 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 176.86 175.34 3bud s LEU 728 N -7.73 4.50 -0.35 7.72 1.43 -1.22 -0.78 118.68 122.25 3bud s LEU 728 Ca -0.33 1.16 -0.07 0.00 -1.03 0.00 0.00 54.13 53.86 3bud s LEU 728 Cb 0.10 -2.83 0.04 0.00 0.03 0.00 0.00 46.19 43.53 3bud s LEU 728 CO 0.51 0.28 0.13 0.12 0.23 0.00 0.00 176.35 177.62 3bud s PHE 729 N -1.13 3.27 -0.54 0.29 5.36 -1.16 -2.20 117.98 121.88 3bud s PHE 729 Ca 0.28 -1.40 0.06 0.00 -0.96 0.00 0.00 56.93 54.91 3bud s PHE 729 Cb -0.18 -2.36 0.23 0.00 -0.34 0.00 0.00 43.02 40.36 3bud s PHE 729 CO 0.17 -0.73 0.58 1.28 -1.46 0.00 0.00 175.22 175.06 3bud n LEU 730 N 4.83 1.92 -4.77 6.12 4.77 -1.26 -4.68 117.00 123.94 3bud n LEU 730 Ca -0.12 -5.02 -0.33 0.00 -0.03 0.00 0.00 56.01 50.50 3bud n LEU 730 Cb 0.45 -0.10 0.04 0.00 -2.33 0.00 0.00 43.42 41.47 3bud n LEU 730 CO 0.33 1.99 0.75 -2.16 -1.33 0.00 0.00 177.39 176.96 3bud s PRO 731 N -1.57 2.95 -1.14 3.23 0.04 -1.26 -3.91 135.00 133.34 3bud s PRO 731 Ca 0.35 1.42 -0.04 0.00 0.04 0.00 0.00 61.00 62.77 3bud s PRO 731 Cb 0.11 -1.97 0.17 0.00 0.04 0.00 0.00 34.50 32.86 3bud s PRO 731 CO -0.09 -1.14 2.27 0.27 0.04 0.00 0.00 177.00 178.35 3bud n ASN 732 N -2.17 7.71 0.00 6.66 6.94 -1.22 -4.75 115.26 128.42 3bud n ASN 732 Ca 0.10 -3.32 0.00 0.00 -0.02 0.00 0.00 54.58 51.35 3bud n ASN 732 Cb 0.52 -1.29 0.00 0.00 -2.36 0.00 0.00 39.78 36.65 3bud n ASN 732 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 3bud n GLY 733 N 1.09 0.55 3.70 4.83 0.00 -1.26 -4.84 105.19 109.25 3bud n GLY 733 Ca 0.57 -2.08 -0.31 0.00 0.00 0.00 0.00 46.02 44.19 3bud n GLY 733 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 3bud s PRO 734 N -1.19 1.35 0.55 1.61 0.02 -1.26 -4.81 135.00 131.27 3bud s PRO 734 Ca 0.00 1.51 -0.21 0.00 0.02 0.00 0.00 61.00 62.32 3bud s PRO 734 Cb 0.00 -1.77 -0.05 0.00 0.02 0.00 0.00 34.50 32.71 3bud s PRO 734 CO 0.00 -2.38 1.25 0.00 -0.33 0.00 0.00 177.00 175.54 3bud s ALA 735 N -2.62 2.72 -0.07 -1.55 0.00 -1.26 -4.92 121.76 114.05 3bud s ALA 735 Ca 0.67 1.11 -0.02 0.00 0.00 0.00 0.00 51.96 53.71 3bud s ALA 735 Cb -0.22 -3.48 -0.04 0.00 0.00 0.00 0.00 23.12 19.38 3bud s ALA 735 CO 0.56 -1.14 0.03 -1.12 0.00 0.00 0.00 175.76 174.09 3bud s SER 736 N -1.33 5.46 0.37 0.00 0.01 0.16 -4.84 113.70 113.53 3bud s SER 736 Ca 0.73 0.18 -0.28 0.00 1.31 0.00 0.00 55.95 57.89 3bud s SER 736 Cb -0.34 -1.57 -0.11 0.00 0.21 0.00 0.00 66.02 64.21 3bud s SER 736 CO 0.38 0.36 1.48 -2.65 0.41 0.00 0.00 173.24 173.22 3bud n PRO 737 N 1.92 2.64 -2.13 12.44 -0.02 -1.26 -0.03 135.00 148.55 3bud n PRO 737 Ca -0.18 0.93 -0.42 0.00 -2.02 0.00 0.00 63.50 61.81 3bud n PRO 737 Cb 0.54 -2.65 -0.03 0.00 -0.02 0.00 0.00 33.50 31.34 3bud n PRO 737 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 3bud s VAL 738 N -1.06 3.10 -0.14 -1.45 1.01 -0.26 -4.75 120.40 116.85 3bud s VAL 738 Ca 0.54 0.84 -0.29 0.00 0.00 0.00 0.00 61.98 63.07 3bud s VAL 738 Cb -0.48 -3.54 -0.02 0.00 0.00 0.00 0.00 36.38 32.34 3bud s VAL 738 CO 0.63 0.09 1.22 -1.61 0.00 0.00 0.00 175.10 175.44 3bud s GLU 739 N 0.56 4.27 0.13 2.72 2.02 -1.26 -4.93 118.70 122.21 3bud s GLU 739 Ca 0.62 1.63 0.23 0.00 0.02 0.00 0.00 54.97 57.47 3bud s GLU 739 Cb -0.38 -3.70 0.01 0.00 0.10 0.00 0.00 34.13 30.16 3bud s GLU 739 CO 0.34 -0.63 1.01 1.28 0.02 0.00 0.00 175.26 177.28 3bud n LEU 740 N 6.21 0.68 0.00 1.80 4.77 -1.26 -4.81 117.00 124.38 3bud n LEU 740 Ca 0.13 0.20 0.00 0.00 -0.03 0.00 0.00 56.01 56.31 3bud n LEU 740 Cb 0.45 -0.08 0.00 0.00 -2.33 0.00 0.00 43.42 41.47 3bud n LEU 740 CO 0.55 -0.10 0.00 0.61 -1.33 0.00 0.00 177.39 177.12 3bud n GLY 741 N 1.25 2.55 2.92 -0.72 0.00 -1.26 -3.78 105.19 106.15 3bud n GLY 741 Ca 0.00 -0.46 -0.29 0.00 0.00 0.00 0.00 46.02 45.28 3bud n GLY 741 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3bud s GLN 742 N 0.00 2.36 0.55 1.61 0.74 -1.26 -5.09 119.66 118.57 3bud s GLN 742 Ca 0.00 -3.17 -0.19 0.00 0.05 0.00 0.00 55.36 52.05 3bud s GLN 742 Cb 0.00 -3.41 -0.05 0.00 1.10 0.00 0.00 33.01 30.64 3bud s GLN 742 CO 0.00 -1.24 1.10 -1.25 -0.55 0.00 0.00 175.29 173.35 3bud s PRO 743 N -1.17 3.38 0.07 1.67 0.04 -1.25 -4.97 135.00 132.78 3bud s PRO 743 Ca 0.23 1.48 -0.30 0.00 0.04 0.00 0.00 61.00 62.45 3bud s PRO 743 Cb -0.10 -2.02 -0.05 0.00 0.04 0.00 0.00 34.50 32.37 3bud s PRO 743 CO -0.12 -0.80 1.09 0.08 0.04 0.00 0.00 177.00 177.28 3bud s VAL 744 N -1.96 4.31 -0.10 -0.36 1.01 -1.26 -4.87 120.40 117.17 3bud s VAL 744 Ca 0.70 1.74 0.04 0.00 0.00 0.00 0.00 61.98 64.46 3bud s VAL 744 Cb -0.21 -4.12 0.00 0.00 0.00 0.00 0.00 36.38 32.06 3bud s VAL 744 CO 0.28 0.18 -0.23 -0.69 0.00 0.00 0.00 175.10 174.64 3bud s VAL 745 N 0.68 2.01 -0.21 2.92 1.01 -0.69 -2.72 120.40 123.40 3bud s VAL 745 Ca 0.54 -0.98 -0.03 0.00 0.00 0.00 0.00 61.98 61.50 3bud s VAL 745 Cb -0.26 -1.74 -0.01 0.00 0.00 0.00 0.00 36.38 34.37 3bud s VAL 745 CO 0.30 0.55 -0.06 -0.22 0.00 0.00 0.00 175.10 175.66 3bud s LEU 746 N 0.43 2.83 -0.23 3.92 2.96 0.69 -0.06 118.68 129.21 3bud s LEU 746 Ca -0.17 -0.40 -0.06 0.00 -0.22 0.00 0.00 54.13 53.29 3bud s LEU 746 Cb -0.18 -1.71 -0.02 0.00 0.50 0.00 0.00 46.19 44.79 3bud s LEU 746 CO 0.07 0.00 0.01 -0.69 -1.32 0.00 0.00 176.35 174.43 3bud s VAL 747 N 1.34 3.85 -0.18 1.68 1.01 0.39 -0.91 120.40 127.58 3bud s VAL 747 Ca 0.04 -0.33 -0.03 0.00 0.00 0.00 0.00 61.98 61.66 3bud s VAL 747 Cb -0.14 -2.78 -0.01 0.00 0.00 0.00 0.00 36.38 33.45 3bud s VAL 747 CO -0.03 0.38 -0.07 -0.89 0.00 0.00 0.00 175.10 174.49 3bud s THR 748 N 1.51 3.35 -0.20 3.92 2.01 -0.20 -0.27 115.64 125.76 3bud s THR 748 Ca 0.06 -0.53 0.01 0.00 0.31 0.00 0.00 61.69 61.54 3bud s THR 748 Cb -0.15 -2.47 0.03 0.00 0.01 0.00 0.00 72.50 69.92 3bud s THR 748 CO 0.00 0.47 -0.15 -0.75 -0.69 0.00 0.00 174.62 173.50 3bud s LYS 749 N 0.87 2.57 0.22 4.92 2.20 0.21 -0.58 119.74 130.15 3bud s LYS 749 Ca -0.02 -0.94 0.03 0.00 -0.36 0.00 0.00 55.97 54.68 3bud s LYS 749 Cb -0.15 -2.58 -0.05 0.00 -1.51 0.00 0.00 37.83 33.54 3bud s LYS 749 CO 0.01 -0.34 0.01 0.20 -0.36 0.00 0.00 175.35 174.87 3bud s GLY 750 N 1.28 1.47 0.27 5.54 0.00 -0.96 -0.71 107.32 114.22 3bud s GLY 750 Ca 0.00 -1.72 0.01 0.00 0.00 0.00 0.00 44.72 43.01 3bud s GLY 750 CO -0.10 -1.61 1.72 1.70 0.00 0.00 0.00 173.10 174.81 3bud h LYS 751 N 2.53 0.56 0.00 2.90 1.63 -1.97 -3.33 116.57 118.90 3bud h LYS 751 Ca -0.38 -0.20 -0.37 0.00 -0.85 0.00 0.00 60.65 58.85 3bud h LYS 751 Cb 1.22 -0.04 -0.07 0.00 -0.60 0.00 0.00 32.23 32.74 3bud h LYS 751 CO 0.63 0.73 -2.36 1.28 -3.45 0.00 0.00 179.45 176.29 3bud n LEU 752 N -4.14 1.13 -3.72 5.20 4.77 -1.26 -4.50 117.00 114.48 3bud n LEU 752 Ca 0.00 -0.01 -0.12 0.00 -0.03 0.00 0.00 56.01 55.86 3bud n LEU 752 Cb 0.39 -0.04 -0.11 0.00 -2.33 0.00 0.00 43.42 41.32 3bud n LEU 752 CO 0.42 0.65 -0.00 -0.70 -1.33 0.00 0.00 177.39 176.43 3bud s GLU 753 N -2.51 0.35 0.23 3.23 2.12 -1.25 -4.49 118.70 116.38 3bud s GLU 753 Ca -0.18 0.65 0.08 0.00 0.36 0.00 0.00 54.97 55.87 3bud s GLU 753 Cb 0.07 0.00 -0.05 0.00 0.26 0.00 0.00 34.13 34.41 3bud s GLU 753 CO 0.75 -0.13 -0.13 -1.12 -0.54 0.00 0.00 175.26 174.09 3bud s SER 754 N 1.07 2.70 0.08 -1.70 0.01 -0.28 -2.26 113.70 113.32 3bud s SER 754 Ca -0.07 -1.07 -0.20 0.00 1.31 0.00 0.00 55.95 55.92 3bud s SER 754 Cb -0.07 -0.16 0.05 0.00 0.21 0.00 0.00 66.02 66.04 3bud s SER 754 CO -0.08 -0.20 0.48 -0.94 0.41 0.00 0.00 173.24 172.90 3bud s SER 755 N -3.36 -0.37 -0.15 2.44 1.04 0.26 0.04 113.70 113.60 3bud s SER 755 Ca 0.25 -0.01 0.01 0.00 0.48 0.00 0.00 55.95 56.68 3bud s SER 755 Cb 0.00 0.49 0.02 0.00 0.10 0.00 0.00 66.02 66.62 3bud s SER 755 CO 0.09 -0.77 -0.17 -0.69 0.98 0.00 0.00 173.24 172.67 3bud s VAL 756 N -2.96 1.77 -0.05 5.02 1.01 -0.31 -1.04 120.40 123.84 3bud s VAL 756 Ca -0.02 -0.78 0.06 0.00 0.00 0.00 0.00 61.98 61.24 3bud s VAL 756 Cb -0.00 -1.61 -0.01 0.00 0.00 0.00 0.00 36.38 34.76 3bud s VAL 756 CO -0.06 0.49 -0.23 -0.44 0.00 0.00 0.00 175.10 174.86 3bud s SER 757 N 1.20 2.81 -0.03 3.32 0.01 -0.09 -0.87 113.70 120.04 3bud s SER 757 Ca 0.00 -0.46 0.02 0.00 1.31 0.00 0.00 55.95 56.82 3bud s SER 757 Cb -0.14 -0.69 0.01 0.00 0.21 0.00 0.00 66.02 65.42 3bud s SER 757 CO -0.07 0.23 -0.06 0.54 0.41 0.00 0.00 173.24 174.29 3bud s VAL 758 N -0.19 0.59 -0.88 3.43 0.11 0.27 -0.22 120.40 123.51 3bud s VAL 758 Ca -0.01 -0.21 -0.23 0.00 -2.93 0.00 0.00 61.98 58.60 3bud s VAL 758 Cb -0.12 -0.58 0.06 0.00 -1.53 0.00 0.00 36.38 34.21 3bud s VAL 758 CO 0.02 0.22 1.27 -0.83 -3.33 0.00 0.00 175.10 172.46 3bud s GLY 759 N 0.57 1.31 0.36 6.54 0.00 -1.10 -1.43 107.32 113.57 3bud s GLY 759 Ca -0.08 -2.07 -0.00 0.00 0.00 0.00 0.00 44.72 42.57 3bud s GLY 759 CO 0.00 2.46 0.57 1.08 0.00 0.00 0.00 173.10 177.21 3bud s LEU 760 N 4.60 3.98 0.08 0.66 1.43 0.78 -4.46 118.68 125.74 3bud s LEU 760 Ca 0.37 0.50 -0.31 0.00 -1.03 0.00 0.00 54.13 53.67 3bud s LEU 760 Cb -0.05 -3.37 -0.10 0.00 0.03 0.00 0.00 46.19 42.69 3bud s LEU 760 CO -0.01 -0.32 1.91 -2.65 0.23 0.00 0.00 176.35 175.52 3bud n PRO 761 N -1.82 2.84 -0.12 1.29 -0.02 -1.26 -2.13 135.00 133.78 3bud n PRO 761 Ca -0.04 1.04 0.00 0.00 -2.02 0.00 0.00 63.50 62.47 3bud n PRO 761 Cb 0.56 -2.96 0.00 0.00 -0.02 0.00 0.00 33.50 31.08 3bud n PRO 761 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 3bud n SER 762 N 6.66 0.00 -3.67 2.55 7.64 -1.26 -4.96 113.62 120.58 3bud n SER 762 Ca 0.19 0.00 -0.13 0.00 1.01 0.00 0.00 58.87 59.94 3bud n SER 762 Cb 0.39 -0.26 -0.13 0.00 -1.01 0.00 0.00 64.21 63.20 3bud n SER 762 CO 0.00 0.00 0.00 -0.69 -3.01 0.00 0.00 175.04 171.34 3bud s VAL 763 N -2.79 -0.39 -0.43 0.44 1.01 -0.91 -0.40 120.40 116.93 3bud s VAL 763 Ca 0.00 0.27 -0.21 0.00 0.00 0.00 0.00 61.98 62.04 3bud s VAL 763 Cb 0.00 -0.45 0.02 0.00 0.00 0.00 0.00 36.38 35.95 3bud s VAL 763 CO 0.00 0.11 0.63 -0.69 0.00 0.00 0.00 175.10 175.15 3bud s VAL 764 N 2.33 4.84 -0.20 2.92 1.01 -0.51 -0.16 120.40 130.64 3bud s VAL 764 Ca 0.00 0.12 -0.07 0.00 0.00 0.00 0.00 61.98 62.03 3bud s VAL 764 Cb -0.12 -4.19 -0.04 0.00 0.00 0.00 0.00 36.38 32.04 3bud s VAL 764 CO -0.09 -0.57 0.05 -2.28 0.00 0.00 0.00 175.10 172.21 3bud s HIS 765 N 2.78 3.18 -0.04 5.22 5.04 -0.51 -0.67 115.29 130.28 3bud s HIS 765 Ca 0.22 -0.09 0.02 0.00 -1.54 0.00 0.00 55.06 53.67 3bud s HIS 765 Cb -0.14 -2.11 0.01 0.00 0.04 0.00 0.00 32.58 30.38 3bud s HIS 765 CO 0.18 0.00 -0.09 -0.65 -2.34 0.00 0.00 174.74 171.85 3bud s GLN 766 N 0.69 1.17 -0.24 2.88 -0.21 0.51 -0.56 119.66 123.90 3bud s GLN 766 Ca 0.03 -0.28 -0.03 0.00 0.02 0.00 0.00 55.36 55.09 3bud s GLN 766 Cb -0.13 -1.05 0.01 0.00 1.00 0.00 0.00 33.01 32.83 3bud s GLN 766 CO 0.02 0.03 -0.05 0.99 -2.12 0.00 0.00 175.29 174.16 3bud s THR 767 N 0.56 3.17 -0.09 -0.19 2.01 -0.05 -0.74 115.64 120.31 3bud s THR 767 Ca -0.10 -0.74 0.01 0.00 0.31 0.00 0.00 61.69 61.18 3bud s THR 767 Cb -0.13 -2.52 -0.02 0.00 0.01 0.00 0.00 72.50 69.84 3bud s THR 767 CO 0.02 0.31 -0.11 -0.63 -0.69 0.00 0.00 174.62 173.52 3bud s ILE 768 N 1.41 3.30 -0.11 1.82 1.01 0.16 -1.16 121.20 127.63 3bud s ILE 768 Ca 0.03 -0.61 0.03 0.00 0.00 0.00 0.00 60.65 60.10 3bud s ILE 768 Cb -0.15 -2.35 0.01 0.00 0.01 0.00 0.00 42.46 39.98 3bud s ILE 768 CO -0.04 0.56 -0.20 -0.04 0.00 0.00 0.00 174.94 175.23 3bud s MET 769 N -0.30 2.68 0.00 2.79 -1.94 0.11 -0.29 119.30 122.34 3bud s MET 769 Ca 0.03 -0.74 0.00 0.00 -1.71 0.00 0.00 55.69 53.27 3bud s MET 769 Cb -0.13 -2.15 0.00 0.00 2.01 0.00 0.00 34.83 34.56 3bud s MET 769 CO 0.03 0.03 0.87 0.54 -0.01 0.00 0.00 175.02 176.48 3bud n ARG 770 N 3.94 2.24 0.00 2.03 1.74 -1.26 -1.13 116.66 124.22 3bud n ARG 770 Ca -0.20 -1.25 0.00 0.00 -0.77 0.00 0.00 57.85 55.63 3bud n ARG 770 Cb 0.52 -0.89 0.00 0.00 -1.02 0.00 0.00 32.46 31.07 3bud n ARG 770 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3bud n GLY 771 N -0.38 0.69 0.00 -0.13 0.00 -1.26 -4.90 105.19 99.22 3bud n GLY 771 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3bud n GLY 771 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3bud n GLY 772 N -1.22 5.46 3.68 -0.02 0.00 -1.26 -3.78 105.19 108.04 3bud n GLY 772 Ca 0.00 -1.21 -0.45 0.00 0.00 0.00 0.00 46.02 44.35 3bud n GLY 772 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3bud n ALA 773 N -3.00 1.63 -1.24 4.61 0.00 -1.26 -4.61 120.51 116.65 3bud n ALA 773 Ca 0.00 0.43 -0.33 0.00 0.00 0.00 0.00 53.44 53.54 3bud n ALA 773 Cb 0.00 -2.39 0.10 0.00 0.00 0.00 0.00 19.45 17.16 3bud n ALA 773 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 3bud s PRO 774 N 1.07 1.98 -0.11 0.00 0.04 -1.24 -4.77 135.00 131.97 3bud s PRO 774 Ca 0.78 1.66 -0.05 0.00 0.04 0.00 0.00 61.00 63.43 3bud s PRO 774 Cb -0.64 -1.83 -0.04 0.00 0.04 0.00 0.00 34.50 32.03 3bud s PRO 774 CO 0.37 -1.93 0.06 -2.00 0.04 0.00 0.00 177.00 173.54 3bud s GLU 775 N -4.13 3.28 -0.11 4.56 2.12 0.60 -2.01 118.70 123.01 3bud s GLU 775 Ca 0.71 -0.29 0.01 0.00 0.36 0.00 0.00 54.97 55.77 3bud s GLU 775 Cb -0.27 -3.00 -0.02 0.00 0.26 0.00 0.00 34.13 31.11 3bud s GLU 775 CO 0.48 0.69 -0.13 0.42 -0.54 0.00 0.00 175.26 176.18 3bud s ILE 776 N -0.81 3.06 -0.06 -3.70 -1.09 -0.20 0.40 121.20 118.80 3bud s ILE 776 Ca 0.13 -0.68 0.04 0.00 -2.23 0.00 0.00 60.65 57.91 3bud s ILE 776 Cb -0.12 -2.26 0.00 0.00 -1.58 0.00 0.00 42.46 38.50 3bud s ILE 776 CO 0.03 0.54 -0.18 -0.13 -1.23 0.00 0.00 174.94 173.97 3bud s ARG 777 N 0.07 2.11 -0.20 2.79 0.52 0.09 -0.39 118.95 123.93 3bud s ARG 777 Ca -0.05 -0.63 -0.00 0.00 -0.52 0.00 0.00 55.73 54.52 3bud s ARG 777 Cb -0.15 -1.72 0.02 0.00 0.52 0.00 0.00 34.95 33.62 3bud s ARG 777 CO 0.04 0.17 -0.14 -0.80 0.02 0.00 0.00 175.30 174.59 3bud s ASN 778 N 0.29 3.62 -0.59 0.23 0.01 -0.29 -0.36 114.94 117.84 3bud s ASN 778 Ca -0.11 -0.64 -0.21 0.00 -0.71 0.00 0.00 52.86 51.19 3bud s ASN 778 Cb -0.15 -1.57 0.07 0.00 0.41 0.00 0.00 41.25 40.02 3bud s ASN 778 CO 0.04 -0.03 0.81 -0.22 -1.51 0.00 0.00 177.10 176.20 3bud s LEU 779 N 1.33 4.74 -0.30 0.60 2.96 0.15 -0.85 118.68 127.31 3bud s LEU 779 Ca 0.04 -0.99 -0.11 0.00 -0.22 0.00 0.00 54.13 52.86 3bud s LEU 779 Cb -0.14 -2.46 -0.03 0.00 0.50 0.00 0.00 46.19 44.06 3bud s LEU 779 CO -0.09 -1.19 0.19 -0.69 -1.32 0.00 0.00 176.35 173.24 3bud s VAL 780 N 3.34 5.04 -0.39 1.68 1.01 0.73 -1.43 120.40 130.39 3bud s VAL 780 Ca 0.19 -0.13 0.01 0.00 0.00 0.00 0.00 61.98 62.04 3bud s VAL 780 Cb -0.19 -3.50 0.13 0.00 0.00 0.00 0.00 36.38 32.82 3bud s VAL 780 CO 0.11 0.13 0.21 -0.62 0.00 0.00 0.00 175.10 174.92 3bud s ASP 781 N 1.70 3.52 0.00 3.32 2.15 0.47 -1.67 116.67 126.16 3bud s ASP 781 Ca 0.06 -2.32 0.10 0.00 0.43 0.00 0.00 52.55 50.82 3bud s ASP 781 Cb -0.17 -0.82 0.46 0.00 -0.30 0.00 0.00 42.92 42.09 3bud s ASP 781 CO 0.09 -0.31 1.25 0.00 -0.17 0.00 0.00 175.17 176.03 3bud n ILE 782 N 3.93 1.02 -0.94 4.11 3.06 -1.26 -4.34 119.36 124.95 3bud n ILE 782 Ca 0.07 0.26 0.00 0.00 -2.50 0.00 0.00 62.75 60.58 3bud n ILE 782 Cb 0.36 -1.09 0.00 0.00 0.54 0.00 0.00 39.64 39.45 3bud n ILE 782 CO 0.00 0.00 0.00 0.61 -2.50 0.00 0.00 176.55 174.66 3bud n GLY 783 N -0.48 3.06 1.77 4.50 0.00 -1.26 -1.96 105.19 110.82 3bud n GLY 783 Ca 0.04 -0.14 -0.07 0.00 0.00 0.00 0.00 46.02 45.85 3bud n GLY 783 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3bud n SER 784 N 2.75 4.20 -4.56 1.61 3.41 -1.26 -4.89 113.62 114.87 3bud n SER 784 Ca 0.00 -3.34 -0.36 0.00 -0.26 0.00 0.00 58.87 54.90 3bud n SER 784 Cb 0.00 -0.72 -0.03 0.00 -0.26 0.00 0.00 64.21 63.20 3bud n SER 784 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 3bud s LEU 785 N -3.06 3.43 0.57 1.04 1.43 -0.83 -4.97 118.68 116.29 3bud s LEU 785 Ca 0.52 -1.42 -0.19 0.00 -1.03 0.00 0.00 54.13 52.01 3bud s LEU 785 Cb 0.43 -2.57 -0.05 0.00 0.03 0.00 0.00 46.19 44.03 3bud s LEU 785 CO 0.10 -1.91 1.18 -1.81 0.23 0.00 0.00 176.35 174.14 3bud s ASP 786 N 5.79 5.41 -1.40 2.29 1.01 -1.26 -3.62 116.67 124.90 3bud s ASP 786 Ca 0.55 2.31 -0.05 0.00 0.71 0.00 0.00 52.55 56.07 3bud s ASP 786 Cb -0.01 -2.59 0.03 0.00 1.01 0.00 0.00 42.92 41.36 3bud s ASP 786 CO -0.03 -1.44 0.79 0.59 0.21 0.00 0.00 175.17 175.30 3bud n ASN 787 N -1.45 -2.47 -4.00 0.27 3.02 0.55 -4.98 115.26 106.20 3bud n ASN 787 Ca 0.13 -0.81 -0.19 0.00 -0.03 0.00 0.00 54.58 53.68 3bud n ASN 787 Cb 0.50 -3.94 -0.15 0.00 -0.61 0.00 0.00 39.78 35.58 3bud n ASN 787 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 3bud s THR 788 N -3.55 0.68 -0.11 3.41 2.01 -0.55 -3.84 115.64 113.68 3bud s THR 788 Ca 0.25 -0.34 0.03 0.00 0.31 0.00 0.00 61.69 61.93 3bud s THR 788 Cb -0.12 -0.59 0.01 0.00 0.01 0.00 0.00 72.50 71.81 3bud s THR 788 CO 0.82 0.20 -0.19 -1.61 -0.69 0.00 0.00 174.62 173.15 3bud s GLU 789 N -0.01 2.64 -0.23 4.92 2.02 -0.29 -0.91 118.70 126.84 3bud s GLU 789 Ca 0.00 -0.72 -0.14 0.00 0.02 0.00 0.00 54.97 54.13 3bud s GLU 789 Cb -0.05 -2.13 -0.04 0.00 0.10 0.00 0.00 34.13 32.00 3bud s GLU 789 CO -0.00 0.01 0.33 0.42 0.02 0.00 0.00 175.26 176.04 3bud s ILE 790 N 0.76 5.23 -0.02 -1.63 -1.09 -0.05 -0.86 121.20 123.55 3bud s ILE 790 Ca -0.10 0.53 0.05 0.00 -2.23 0.00 0.00 60.65 58.90 3bud s ILE 790 Cb -0.16 -3.66 -0.03 0.00 -1.58 0.00 0.00 42.46 37.03 3bud s ILE 790 CO 0.01 0.25 -0.16 0.54 -1.23 0.00 0.00 174.94 174.35 3bud s VAL 791 N 1.48 2.94 -0.25 2.92 0.11 -0.57 0.39 120.40 127.43 3bud s VAL 791 Ca 0.15 -0.87 -0.07 0.00 -2.93 0.00 0.00 61.98 58.26 3bud s VAL 791 Cb -0.15 -2.17 -0.03 0.00 -1.53 0.00 0.00 36.38 32.50 3bud s VAL 791 CO 0.08 0.52 0.07 -0.32 -3.33 0.00 0.00 175.10 172.12 3bud s MET 792 N -0.92 3.69 0.02 1.54 1.75 -0.35 -1.51 119.30 123.53 3bud s MET 792 Ca 0.12 -0.46 0.06 0.00 -1.25 0.00 0.00 55.69 54.17 3bud s MET 792 Cb -0.11 -3.33 -0.03 0.00 2.84 0.00 0.00 34.83 34.21 3bud s MET 792 CO 0.02 -0.15 -0.18 0.50 -0.65 0.00 0.00 175.02 174.56 3bud s ARG 793 N 1.53 2.16 -0.18 4.11 3.52 0.70 -1.14 118.95 129.65 3bud s ARG 793 Ca 0.06 -0.92 -0.04 0.00 -0.13 0.00 0.00 55.73 54.70 3bud s ARG 793 Cb -0.15 -2.22 -0.02 0.00 -1.56 0.00 0.00 34.95 31.00 3bud s ARG 793 CO 0.04 0.56 -0.03 -0.51 -0.81 0.00 0.00 175.30 174.55 3bud s LEU 794 N -1.25 3.20 -0.20 -0.88 1.43 0.12 -0.88 118.68 120.23 3bud s LEU 794 Ca 0.14 -0.19 -0.04 0.00 -1.03 0.00 0.00 54.13 53.01 3bud s LEU 794 Cb -0.10 -1.79 -0.02 0.00 0.03 0.00 0.00 46.19 44.31 3bud s LEU 794 CO 0.04 0.11 -0.02 -1.61 0.23 0.00 0.00 176.35 175.10 3bud s GLU 795 N 0.70 3.55 0.34 1.70 2.02 -0.14 -1.47 118.70 125.39 3bud s GLU 795 Ca -0.01 -0.56 0.04 0.00 0.02 0.00 0.00 54.97 54.46 3bud s GLU 795 Cb -0.14 -3.01 -0.03 0.00 0.10 0.00 0.00 34.13 31.04 3bud s GLU 795 CO 0.02 -0.00 0.18 0.95 0.02 0.00 0.00 175.26 176.43 3bud s THR 796 N 1.01 0.33 -0.30 3.63 -4.23 -0.38 -1.24 115.64 114.47 3bud s THR 796 Ca 0.01 -2.00 0.09 0.00 -1.18 0.00 0.00 61.69 58.61 3bud s THR 796 Cb -0.14 -2.47 0.53 0.00 1.34 0.00 0.00 72.50 71.76 3bud s THR 796 CO 0.01 0.00 1.52 1.41 -0.54 0.00 0.00 174.62 177.03 3bud n HIS 797 N -0.68 1.35 -2.04 3.99 -0.00 -1.26 -4.62 115.22 111.96 3bud n HIS 797 Ca 0.01 -1.55 -0.42 0.00 -0.00 0.00 0.00 57.72 55.76 3bud n HIS 797 Cb 0.64 -0.54 -0.03 0.00 -0.00 0.00 0.00 29.99 30.07 3bud n HIS 797 CO 0.00 0.00 0.00 0.42 -0.00 0.00 0.00 176.34 176.76 3bud s ILE 798 N -3.21 2.91 -1.27 1.59 1.01 -1.26 -4.93 121.20 116.04 3bud s ILE 798 Ca 0.46 0.66 -0.08 0.00 0.00 0.00 0.00 60.65 61.69 3bud s ILE 798 Cb 0.41 -3.43 0.18 0.00 0.01 0.00 0.00 42.46 39.63 3bud s ILE 798 CO 0.02 0.06 1.89 -0.67 0.00 0.00 0.00 174.94 176.25 3bud n ASP 799 N 3.73 5.48 0.12 3.58 2.03 -1.26 -2.50 116.55 127.73 3bud n ASP 799 Ca 0.12 -3.14 0.12 0.00 0.52 0.00 0.00 54.79 52.41 3bud n ASP 799 Cb 0.40 -1.45 0.19 0.00 -0.72 0.00 0.00 41.12 39.55 3bud n ASP 799 CO 0.00 0.00 0.00 0.77 -1.92 0.00 0.00 177.20 176.05 3bud h SER 800 N 5.59 0.00 0.00 1.67 4.64 -1.89 -3.41 113.55 120.16 3bud h SER 800 Ca 0.41 -0.07 0.00 0.00 -0.47 0.00 0.00 61.79 61.66 3bud h SER 800 Cb 0.59 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.68 3bud h SER 800 CO 1.59 0.03 0.00 0.61 -0.87 0.00 0.00 176.83 178.19 3bud n GLY 801 N 1.24 1.71 0.41 -0.77 0.00 -1.26 -1.63 105.19 104.89 3bud n GLY 801 Ca 0.03 0.16 0.05 0.00 0.00 0.00 0.00 46.02 46.26 3bud n GLY 801 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3bud n ASP 802 N 11.07 2.71 -4.81 1.61 5.68 -1.26 -2.93 116.55 128.62 3bud n ASP 802 Ca 0.00 -2.27 -0.36 0.00 -0.50 0.00 0.00 54.79 51.66 3bud n ASP 802 Cb 0.00 -0.23 -0.07 0.00 -1.14 0.00 0.00 41.12 39.68 3bud n ASP 802 CO 0.00 0.00 0.00 -0.63 -1.33 0.00 0.00 177.20 175.24 3bud s ILE 803 N -1.48 5.03 0.23 2.12 -1.09 -0.64 -0.27 121.20 125.09 3bud s ILE 803 Ca 0.20 -0.03 -0.18 0.00 -2.23 0.00 0.00 60.65 58.40 3bud s ILE 803 Cb 0.13 -3.19 0.02 0.00 -1.58 0.00 0.00 42.46 37.84 3bud s ILE 803 CO 0.08 0.56 0.58 0.72 -1.23 0.00 0.00 174.94 175.66 3bud s PHE 804 N -1.02 -0.05 -0.01 3.97 -0.71 -0.83 -4.72 117.98 114.60 3bud s PHE 804 Ca 0.16 -0.33 0.04 0.00 -1.04 0.00 0.00 56.93 55.76 3bud s PHE 804 Cb -0.12 0.46 -0.01 0.00 -1.21 0.00 0.00 43.02 42.14 3bud s PHE 804 CO 0.06 -1.04 -0.15 0.71 -1.34 0.00 0.00 175.22 173.46 3bud s TYR 805 N -3.92 1.33 0.10 3.49 1.51 -0.37 0.53 117.35 120.02 3bud s TYR 805 Ca 0.13 -0.27 0.02 0.00 -1.01 0.00 0.00 57.07 55.94 3bud s TYR 805 Cb -0.03 -0.87 -0.04 0.00 -0.11 0.00 0.00 41.96 40.92 3bud s TYR 805 CO 0.03 -0.04 -0.07 0.95 -1.11 0.00 0.00 175.55 175.31 3bud s THR 806 N -0.29 0.72 0.36 -0.71 -4.23 -0.99 -1.36 115.64 109.12 3bud s THR 806 Ca 0.05 -1.92 0.00 0.00 -1.18 0.00 0.00 61.69 58.64 3bud s THR 806 Cb -0.06 -1.66 -0.03 0.00 1.34 0.00 0.00 72.50 72.09 3bud s THR 806 CO -0.00 -0.85 0.56 1.51 -0.54 0.00 0.00 174.62 175.30 3bud s ASP 807 N -3.01 6.26 -0.27 3.99 -4.77 -0.88 -0.93 116.67 117.06 3bud s ASP 807 Ca 0.11 0.45 -0.04 0.00 -3.30 0.00 0.00 52.55 49.78 3bud s ASP 807 Cb 0.05 -2.00 0.02 0.00 -1.09 0.00 0.00 42.92 39.89 3bud s ASP 807 CO -0.04 -0.33 0.00 -0.76 0.70 0.00 0.00 175.17 174.74 3bud s LEU 808 N -4.35 3.50 -1.30 2.11 1.43 0.10 -4.41 118.68 115.77 3bud s LEU 808 Ca 0.41 -0.82 0.00 0.00 -1.03 0.00 0.00 54.13 52.69 3bud s LEU 808 Cb -0.10 -1.76 0.00 0.00 0.03 0.00 0.00 46.19 44.37 3bud s LEU 808 CO 0.36 -0.16 0.00 0.59 0.23 0.00 0.00 176.35 177.37 3bud n ASN 809 N 4.75 -4.54 -0.63 2.29 4.13 -1.26 -0.73 115.26 119.27 3bud n ASN 809 Ca -0.15 0.13 -0.08 0.00 1.68 0.00 0.00 54.58 56.16 3bud n ASN 809 Cb 0.47 -3.83 -0.04 0.00 -1.54 0.00 0.00 39.78 34.84 3bud n ASN 809 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 3bud n GLY 810 N -0.86 0.94 0.07 7.41 0.00 -1.26 -0.20 105.19 111.29 3bud n GLY 810 Ca -0.18 -0.23 -0.10 0.00 0.00 0.00 0.00 46.02 45.52 3bud n GLY 810 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 3bud n LEU 811 N -0.94 2.57 -3.61 0.99 7.94 0.09 -4.89 117.00 119.15 3bud n LEU 811 Ca -0.08 -0.07 -0.13 0.00 -1.11 0.00 0.00 56.01 54.62 3bud n LEU 811 Cb 0.40 -0.40 -0.06 0.00 0.53 0.00 0.00 43.42 43.89 3bud n LEU 811 CO 0.13 0.68 0.23 0.00 -1.11 0.00 0.00 177.39 177.32 3bud s GLN 812 N -2.29 0.99 -0.18 1.96 -2.07 -1.15 -4.99 119.66 111.93 3bud s GLN 812 Ca -0.18 -0.31 -0.05 0.00 -1.82 0.00 0.00 55.36 53.01 3bud s GLN 812 Cb 0.05 0.45 -0.03 0.00 -1.09 0.00 0.00 33.01 32.39 3bud s GLN 812 CO 0.36 -0.35 -0.01 -0.06 -1.32 0.00 0.00 175.29 173.91 3bud s PHE 813 N -2.53 3.06 -0.08 9.60 0.40 -1.26 0.03 117.98 127.20 3bud s PHE 813 Ca -0.05 -0.34 0.01 0.00 -0.60 0.00 0.00 56.93 55.95 3bud s PHE 813 Cb -0.01 -2.04 -0.03 0.00 0.51 0.00 0.00 43.02 41.46 3bud s PHE 813 CO -0.03 -0.12 -0.11 -1.50 0.70 0.00 0.00 175.22 174.16 3bud s ILE 814 N 0.71 3.35 0.09 0.64 2.07 -0.11 -1.56 121.20 126.39 3bud s ILE 814 Ca -0.00 -0.60 -0.31 0.00 -1.41 0.00 0.00 60.65 58.33 3bud s ILE 814 Cb -0.14 -2.36 -0.07 0.00 0.13 0.00 0.00 42.46 40.01 3bud s ILE 814 CO 0.02 0.57 1.39 -0.75 -1.91 0.00 0.00 174.94 174.27 3bud s LYS 815 N -0.47 4.32 0.04 3.50 2.20 -0.06 -2.35 119.74 126.92 3bud s LYS 815 Ca 0.06 2.05 0.04 0.00 -0.36 0.00 0.00 55.97 57.76 3bud s LYS 815 Cb -0.12 -3.32 -0.04 0.00 -1.51 0.00 0.00 37.83 32.84 3bud s LYS 815 CO 0.02 -0.46 -0.05 1.03 -0.36 0.00 0.00 175.35 175.52 3bud s ARG 816 N 1.37 2.49 -0.13 4.03 1.81 0.19 -4.96 118.95 123.74 3bud s ARG 816 Ca 0.64 -0.79 0.00 0.00 -1.72 0.00 0.00 55.73 53.86 3bud s ARG 816 Cb -0.36 -2.48 0.02 0.00 -0.45 0.00 0.00 34.95 31.68 3bud s ARG 816 CO 0.30 0.57 -0.12 0.50 -0.68 0.00 0.00 175.30 175.86 3bud s ARG 817 N -1.76 2.06 0.28 3.54 3.52 -1.26 -1.97 118.95 123.37 3bud s ARG 817 Ca 0.20 -0.47 -0.30 0.00 -0.13 0.00 0.00 55.73 55.03 3bud s ARG 817 Cb -0.11 -1.92 -0.11 0.00 -1.56 0.00 0.00 34.95 31.25 3bud s ARG 817 CO 0.11 -0.22 1.55 0.50 -0.81 0.00 0.00 175.30 176.43 3bud s ARG 818 N 1.47 4.16 -0.22 5.12 3.52 0.63 -5.00 118.95 128.63 3bud s ARG 818 Ca 0.03 2.51 0.01 0.00 -0.13 0.00 0.00 55.73 58.15 3bud s ARG 818 Cb -0.13 -3.04 0.05 0.00 -1.56 0.00 0.00 34.95 30.27 3bud s ARG 818 CO -0.09 -0.57 -0.08 -0.51 -0.81 0.00 0.00 175.30 173.24 3bud s LEU 819 N -0.52 2.52 0.26 -0.88 1.43 -1.26 -4.93 118.68 115.31 3bud s LEU 819 Ca 0.62 -1.06 0.25 0.00 -1.03 0.00 0.00 54.13 52.90 3bud s LEU 819 Cb -0.46 -1.24 0.94 0.00 0.03 0.00 0.00 46.19 45.46 3bud s LEU 819 CO 0.47 -0.19 1.74 0.47 0.23 0.00 0.00 176.35 179.07 3bud n ASP 820 N 4.65 0.76 0.07 2.29 8.00 -1.26 -1.85 116.55 129.21 3bud n ASP 820 Ca -0.13 0.65 0.11 0.00 0.71 0.00 0.00 54.79 56.12 3bud n ASP 820 Cb 0.45 -0.82 0.44 0.00 -0.02 0.00 0.00 41.12 41.17 3bud n ASP 820 CO 0.00 0.00 0.00 2.29 -0.39 0.00 0.00 177.20 179.10 3bud n LYS 821 N -2.30 0.13 -4.09 -1.24 2.85 -1.26 -4.69 118.16 107.56 3bud n LYS 821 Ca 0.03 0.29 -0.30 0.00 -1.05 0.00 0.00 58.31 57.28 3bud n LYS 821 Cb 0.29 -1.71 -0.07 0.00 -0.65 0.00 0.00 35.03 32.89 3bud n LYS 821 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 3bud s LEU 822 N -3.89 3.65 0.81 -5.58 1.43 -0.77 -5.05 118.68 109.27 3bud s LEU 822 Ca 0.07 -0.11 -0.10 0.00 -1.03 0.00 0.00 54.13 52.96 3bud s LEU 822 Cb 0.11 -2.34 0.08 0.00 0.03 0.00 0.00 46.19 44.07 3bud s LEU 822 CO 0.41 0.16 1.10 -2.16 0.23 0.00 0.00 176.35 176.09 3bud s PRO 823 N -2.47 1.91 0.25 1.29 0.04 -1.26 -4.86 135.00 129.89 3bud s PRO 823 Ca 0.28 1.23 -0.11 0.00 0.04 0.00 0.00 61.00 62.44 3bud s PRO 823 Cb -0.12 -1.85 0.35 0.00 0.04 0.00 0.00 34.50 32.92 3bud s PRO 823 CO 0.21 -1.90 1.59 1.25 0.04 0.00 0.00 177.00 178.18 3bud h LEU 824 N -1.32 -0.83 -1.90 -3.56 6.46 -1.95 -0.04 115.31 112.17 3bud h LEU 824 Ca -0.44 0.26 -0.02 0.00 -0.12 0.00 0.00 57.88 57.55 3bud h LEU 824 Cb 1.24 0.54 -0.00 0.00 -0.73 0.00 0.00 40.66 41.71 3bud h LEU 824 CO 0.49 -0.28 -0.11 0.06 -0.62 0.00 0.00 178.44 177.98 3bud h GLN 825 N -0.01 0.00 0.00 1.25 -0.00 -1.91 -0.63 115.11 113.81 3bud h GLN 825 Ca 0.40 0.00 -0.06 0.00 -0.00 0.00 0.00 58.65 58.99 3bud h GLN 825 Cb 0.61 0.00 -0.01 0.00 -0.00 0.00 0.00 27.48 28.09 3bud h GLN 825 CO -0.87 0.11 -0.29 0.00 -0.00 0.00 0.00 178.83 177.79 3bud h ALA 826 N 1.89 1.04 -0.01 0.06 0.00 -1.34 -2.95 119.26 117.95 3bud h ALA 826 Ca -0.00 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 54.65 3bud h ALA 826 Cb 0.35 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.09 3bud h ALA 826 CO 0.01 0.36 -0.02 0.09 0.00 0.00 0.00 179.25 179.69 3bud n ASN 827 N -3.49 0.99 -4.74 0.00 3.02 -0.25 -4.61 115.26 106.19 3bud n ASN 827 Ca -0.00 -1.27 -0.41 0.00 -0.03 0.00 0.00 54.58 52.87 3bud n ASN 827 Cb 0.45 0.00 -0.05 0.00 -0.61 0.00 0.00 39.78 39.57 3bud n ASN 827 CO 0.00 0.00 0.00 -0.31 -2.62 0.00 0.00 177.26 174.33 3bud s TYR 828 N -2.05 3.86 0.21 3.10 1.51 -1.11 -4.61 117.35 118.25 3bud s TYR 828 Ca 0.40 1.79 0.06 0.00 -1.01 0.00 0.00 57.07 58.31 3bud s TYR 828 Cb 0.21 -2.99 -0.05 0.00 -0.11 0.00 0.00 41.96 39.02 3bud s TYR 828 CO 0.36 0.30 -0.10 0.71 -1.11 0.00 0.00 175.55 175.72 3bud s TYR 829 N -0.41 1.62 0.31 2.71 2.02 0.08 -4.70 117.35 118.97 3bud s TYR 829 Ca 0.44 -0.69 -0.29 0.00 -0.37 0.00 0.00 57.07 56.15 3bud s TYR 829 Cb -0.24 -0.83 -0.11 0.00 -0.40 0.00 0.00 41.96 40.39 3bud s TYR 829 CO 0.30 0.22 1.50 -2.14 -1.57 0.00 0.00 175.55 173.85 3bud s PRO 830 N -3.72 4.18 -0.75 -1.71 0.02 -1.26 -1.53 135.00 130.23 3bud s PRO 830 Ca 0.23 2.47 0.03 0.00 0.02 0.00 0.00 61.00 63.75 3bud s PRO 830 Cb 0.02 -3.04 0.25 0.00 0.02 0.00 0.00 34.50 31.76 3bud s PRO 830 CO 0.06 -0.50 0.88 -0.89 -0.33 0.00 0.00 177.00 176.22 3bud n ILE 831 N 1.62 2.96 0.26 2.83 2.08 0.79 -4.53 119.36 125.37 3bud n ILE 831 Ca 0.05 -5.34 0.12 0.00 0.56 0.00 0.00 62.75 58.14 3bud n ILE 831 Cb 0.39 -2.12 0.69 0.00 -0.75 0.00 0.00 39.64 37.85 3bud n ILE 831 CO 0.00 0.00 0.00 1.55 0.56 0.00 0.00 176.55 178.66 3bud h PRO 832 N 4.61 0.00 0.00 0.38 0.13 -1.78 -2.95 132.00 132.40 3bud h PRO 832 Ca 0.19 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.32 3bud h PRO 832 Cb 0.67 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.80 3bud h PRO 832 CO 0.93 0.14 0.00 -1.13 -0.23 0.00 0.00 178.00 177.71 3bud n SER 833 N -3.67 0.00 -3.61 1.44 3.41 -1.26 -3.83 113.62 106.09 3bud n SER 833 Ca -0.02 0.00 -0.02 0.00 -0.26 0.00 0.00 58.87 58.57 3bud n SER 833 Cb 0.25 0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 64.19 3bud n SER 833 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 3bud s GLY 834 N 0.00 -0.29 0.00 5.00 0.00 -1.26 -1.12 107.32 109.65 3bud s GLY 834 Ca 0.00 1.55 -0.16 0.00 0.00 0.00 0.00 44.72 46.10 3bud s GLY 834 CO 0.00 0.49 0.35 -3.16 0.00 0.00 0.00 173.10 170.78 3bud s MET 835 N -2.25 0.76 0.05 2.90 0.23 -0.51 -2.07 119.30 118.40 3bud s MET 835 Ca 0.11 -0.24 -0.11 0.00 -1.03 0.00 0.00 55.69 54.43 3bud s MET 835 Cb 0.00 0.34 0.01 0.00 -1.53 0.00 0.00 34.83 33.65 3bud s MET 835 CO -0.04 -0.23 0.23 -0.59 -2.03 0.00 0.00 175.02 172.37 3bud s PHE 836 N -1.70 0.02 0.13 3.16 -0.12 -0.47 -0.41 117.98 118.60 3bud s PHE 836 Ca -0.11 -0.27 0.08 0.00 -0.05 0.00 0.00 56.93 56.58 3bud s PHE 836 Cb -0.03 0.01 -0.04 0.00 -0.63 0.00 0.00 43.02 42.33 3bud s PHE 836 CO 0.02 -0.48 -0.19 0.96 -0.05 0.00 0.00 175.22 175.48 3bud s ILE 837 N -2.89 1.69 0.06 -4.49 -4.36 -0.73 -1.23 121.20 109.24 3bud s ILE 837 Ca -0.03 -1.70 -0.17 0.00 -0.26 0.00 0.00 60.65 58.49 3bud s ILE 837 Cb 0.00 -1.65 0.03 0.00 1.25 0.00 0.00 42.46 42.10 3bud s ILE 837 CO -0.06 -0.21 0.39 -1.83 0.24 0.00 0.00 174.94 173.47 3bud s GLU 838 N -2.35 0.93 0.00 0.37 -1.05 -1.26 -1.42 118.70 113.92 3bud s GLU 838 Ca 0.10 -0.46 0.00 0.00 -0.15 0.00 0.00 54.97 54.46 3bud s GLU 838 Cb -0.08 0.41 0.00 0.00 -0.44 0.00 0.00 34.13 34.02 3bud s GLU 838 CO 0.05 -0.32 0.00 -0.40 0.95 0.00 0.00 175.26 175.54 3bud n ASP 839 N 0.37 0.73 0.22 0.83 5.68 -0.36 -4.12 116.55 119.90 3bud n ASP 839 Ca -0.18 0.00 0.06 0.00 -0.50 0.00 0.00 54.79 54.17 3bud n ASP 839 Cb 0.60 0.00 0.52 0.00 -1.14 0.00 0.00 41.12 41.11 3bud n ASP 839 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3bud h ALA 840 N 0.91 1.75 0.00 2.12 0.00 -1.98 -3.36 119.26 118.69 3bud h ALA 840 Ca 0.00 -0.13 -0.09 0.00 0.00 0.00 0.00 54.91 54.69 3bud h ALA 840 Cb 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 3bud h ALA 840 CO 0.00 0.19 -1.34 0.09 0.00 0.00 0.00 179.25 178.19 3bud n ASN 841 N -4.37 3.76 -4.06 0.00 3.02 -1.26 -3.47 115.26 108.88 3bud n ASN 841 Ca -0.02 -0.00 -0.20 0.00 -0.03 0.00 0.00 54.58 54.33 3bud n ASN 841 Cb 0.21 0.58 -0.15 0.00 -0.61 0.00 0.00 39.78 39.81 3bud n ASN 841 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 3bud s THR 842 N -2.12 0.86 0.02 3.41 2.01 -1.26 -0.10 115.64 118.46 3bud s THR 842 Ca -0.03 -0.48 0.05 0.00 0.31 0.00 0.00 61.69 61.55 3bud s THR 842 Cb 0.02 -0.72 -0.02 0.00 0.01 0.00 0.00 72.50 71.78 3bud s THR 842 CO 0.20 0.23 -0.16 -0.60 -0.69 0.00 0.00 174.62 173.60 3bud s ARG 843 N -0.28 1.16 -0.16 4.92 3.52 -0.15 -1.22 118.95 126.73 3bud s ARG 843 Ca 0.04 -0.74 0.02 0.00 -0.13 0.00 0.00 55.73 54.91 3bud s ARG 843 Cb -0.04 -1.18 0.01 0.00 -1.56 0.00 0.00 34.95 32.18 3bud s ARG 843 CO -0.00 0.30 -0.20 -1.17 -0.81 0.00 0.00 175.30 173.42 3bud s LEU 844 N -0.90 2.18 -0.13 -0.88 2.96 -0.50 -1.01 118.68 120.39 3bud s LEU 844 Ca 0.05 -0.60 0.01 0.00 -0.22 0.00 0.00 54.13 53.36 3bud s LEU 844 Cb -0.07 -1.48 -0.01 0.00 0.50 0.00 0.00 46.19 45.13 3bud s LEU 844 CO 0.01 0.05 -0.15 -0.89 -1.32 0.00 0.00 176.35 174.04 3bud s THR 845 N 1.02 2.79 -0.26 3.68 2.01 -0.04 -1.78 115.64 123.06 3bud s THR 845 Ca -0.02 -0.75 -0.05 0.00 0.31 0.00 0.00 61.69 61.18 3bud s THR 845 Cb -0.14 -2.16 -0.00 0.00 0.01 0.00 0.00 72.50 70.21 3bud s THR 845 CO -0.06 0.53 0.02 -0.22 -0.69 0.00 0.00 174.62 174.20 3bud s LEU 846 N 0.47 3.39 -0.01 4.42 2.96 0.45 -0.99 118.68 129.36 3bud s LEU 846 Ca -0.11 -0.54 -0.03 0.00 -0.22 0.00 0.00 54.13 53.23 3bud s LEU 846 Cb -0.16 -1.81 -0.04 0.00 0.50 0.00 0.00 46.19 44.68 3bud s LEU 846 CO 0.05 -0.10 0.17 -0.76 -1.32 0.00 0.00 176.35 174.39 3bud s LEU 847 N 1.49 4.31 0.15 -0.68 2.01 -0.06 -1.43 118.68 124.47 3bud s LEU 847 Ca 0.04 0.32 0.11 0.00 0.01 0.00 0.00 54.13 54.61 3bud s LEU 847 Cb -0.16 -2.55 -0.04 0.00 0.01 0.00 0.00 46.19 43.45 3bud s LEU 847 CO -0.00 0.27 -0.24 0.42 1.01 0.00 0.00 176.35 177.80 3bud s THR 848 N -1.30 2.17 -1.76 5.49 -4.23 -0.28 -1.94 115.64 113.79 3bud s THR 848 Ca 0.26 -1.82 0.18 0.00 -1.18 0.00 0.00 61.69 59.13 3bud s THR 848 Cb -0.13 -1.96 0.58 0.00 1.34 0.00 0.00 72.50 72.34 3bud s THR 848 CO 0.18 -0.03 1.48 0.61 -0.54 0.00 0.00 174.62 176.32 3bud n GLY 849 N 0.69 2.09 3.57 3.99 0.00 -0.22 -4.75 105.19 110.56 3bud n GLY 849 Ca -0.16 -0.70 -0.14 0.00 0.00 0.00 0.00 46.02 45.02 3bud n GLY 849 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 3bud s GLN 850 N -1.35 0.83 0.06 1.61 0.00 -1.26 -4.74 119.66 114.80 3bud s GLN 850 Ca 0.43 0.40 -0.30 0.00 -0.00 0.00 0.00 55.36 55.89 3bud s GLN 850 Cb 0.24 0.39 -0.05 0.00 0.00 0.00 0.00 33.01 33.59 3bud s GLN 850 CO 0.27 -0.22 1.09 -1.25 0.00 0.00 0.00 175.29 175.18 3bud s PRO 851 N -0.72 4.52 0.16 9.60 0.04 -1.25 -4.69 135.00 142.65 3bud s PRO 851 Ca -0.05 1.62 -0.01 0.00 0.04 0.00 0.00 61.00 62.59 3bud s PRO 851 Cb -0.02 -3.38 -0.04 0.00 0.04 0.00 0.00 34.50 31.10 3bud s PRO 851 CO 0.04 -0.11 0.10 -0.51 0.04 0.00 0.00 177.00 176.56 3bud s LEU 852 N 0.80 1.49 0.24 -3.56 1.43 -1.11 -4.77 118.68 113.19 3bud s LEU 852 Ca 0.54 -1.26 -0.14 0.00 -1.03 0.00 0.00 54.13 52.24 3bud s LEU 852 Cb -0.26 0.38 -0.08 0.00 0.03 0.00 0.00 46.19 46.26 3bud s LEU 852 CO 0.29 -0.78 0.64 -0.83 0.23 0.00 0.00 176.35 175.90 3bud s GLY 853 N -3.09 2.40 0.38 -3.19 0.00 -0.90 -0.15 107.32 102.78 3bud s GLY 853 Ca 0.29 -0.06 -0.16 0.00 0.00 0.00 0.00 44.72 44.79 3bud s GLY 853 CO 0.06 0.17 0.79 -0.32 0.00 0.00 0.00 173.10 173.80 3bud s GLY 854 N -2.05 0.37 0.23 0.20 0.00 -0.58 -0.40 107.32 105.08 3bud s GLY 854 Ca 0.46 -0.74 -0.21 0.00 0.00 0.00 0.00 44.72 44.23 3bud s GLY 854 CO 0.19 -0.27 0.97 -0.45 0.00 0.00 0.00 173.10 173.54 3bud s SER 855 N -3.08 -0.03 -0.28 1.64 0.15 -0.38 -0.74 113.70 110.98 3bud s SER 855 Ca 0.16 -0.74 0.00 0.00 0.70 0.00 0.00 55.95 56.07 3bud s SER 855 Cb -0.05 0.58 0.09 0.00 -1.71 0.00 0.00 66.02 64.93 3bud s SER 855 CO 0.11 -1.14 0.05 -0.55 1.20 0.00 0.00 173.24 172.91 3bud s SER 856 N -3.26 3.98 0.00 5.45 0.15 -1.26 -0.55 113.70 118.22 3bud s SER 856 Ca 0.19 -1.53 0.25 0.00 0.70 0.00 0.00 55.95 55.56 3bud s SER 856 Cb -0.03 -1.03 0.56 0.00 -1.71 0.00 0.00 66.02 63.81 3bud s SER 856 CO 0.06 -0.36 1.44 0.18 1.20 0.00 0.00 173.24 175.77 3bud n LEU 857 N 4.73 1.02 -3.59 3.45 4.77 -1.26 -4.81 117.00 121.30 3bud n LEU 857 Ca -0.04 -0.27 -0.16 0.00 -0.03 0.00 0.00 56.01 55.50 3bud n LEU 857 Cb 0.43 -0.13 -0.07 0.00 -2.33 0.00 0.00 43.42 41.32 3bud n LEU 857 CO 0.15 0.20 0.32 0.00 -1.33 0.00 0.00 177.39 176.73 3bud s ALA 858 N -2.64 -1.49 0.22 -1.18 0.00 -1.26 -5.09 121.76 110.31 3bud s ALA 858 Ca 0.20 1.09 -0.31 0.00 0.00 0.00 0.00 51.96 52.94 3bud s ALA 858 Cb 0.19 -0.05 -0.15 0.00 0.00 0.00 0.00 23.12 23.11 3bud s ALA 858 CO 0.59 -0.34 1.14 0.45 0.00 0.00 0.00 175.76 177.60 3bud n SER 859 N 1.14 1.49 0.00 0.00 2.88 -1.15 -1.44 113.62 116.55 3bud n SER 859 Ca -0.19 1.15 0.00 0.00 -1.33 0.00 0.00 58.87 58.50 3bud n SER 859 Cb 0.57 -1.27 0.00 0.00 -0.75 0.00 0.00 64.21 62.76 3bud n SER 859 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 3bud n GLY 860 N 1.76 1.16 3.79 0.46 0.00 -1.04 -4.89 105.19 106.43 3bud n GLY 860 Ca 0.13 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.86 3bud n GLY 860 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3bud s GLU 861 N -0.13 2.89 0.02 1.61 2.02 -0.52 -1.24 118.70 123.34 3bud s GLU 861 Ca 0.00 -0.77 0.03 0.00 0.02 0.00 0.00 54.97 54.25 3bud s GLU 861 Cb 0.00 -2.69 -0.01 0.00 0.10 0.00 0.00 34.13 31.53 3bud s GLU 861 CO 0.00 0.53 -0.11 -0.51 0.02 0.00 0.00 175.26 175.19 3bud s LEU 862 N -2.72 2.11 0.03 1.80 1.43 -0.54 -4.49 118.68 116.30 3bud s LEU 862 Ca 0.30 -0.32 -0.07 0.00 -1.03 0.00 0.00 54.13 53.00 3bud s LEU 862 Cb -0.11 -0.47 -0.00 0.00 0.03 0.00 0.00 46.19 45.64 3bud s LEU 862 CO 0.23 0.04 0.14 -1.83 0.23 0.00 0.00 176.35 175.15 3bud s GLU 863 N -0.74 0.59 -0.13 1.70 -1.05 0.29 0.14 118.70 119.49 3bud s GLU 863 Ca 0.01 -0.61 -0.07 0.00 -0.15 0.00 0.00 54.97 54.15 3bud s GLU 863 Cb -0.06 0.24 0.05 0.00 -0.44 0.00 0.00 34.13 33.92 3bud s GLU 863 CO 0.00 -0.15 0.32 -1.50 0.95 0.00 0.00 175.26 174.88 3bud s ILE 864 N -2.21 -0.03 0.23 1.83 2.07 -0.29 -1.25 121.20 121.54 3bud s ILE 864 Ca -0.08 0.12 -0.30 0.00 -1.41 0.00 0.00 60.65 58.98 3bud s ILE 864 Cb -0.03 -0.48 -0.09 0.00 0.13 0.00 0.00 42.46 41.99 3bud s ILE 864 CO -0.02 0.05 1.08 -0.32 -1.91 0.00 0.00 174.94 173.82 3bud s MET 865 N 1.32 4.65 -0.21 3.50 -2.45 0.47 -1.21 119.30 125.37 3bud s MET 865 Ca -0.09 1.73 -0.15 0.00 -1.25 0.00 0.00 55.69 55.92 3bud s MET 865 Cb -0.09 -3.24 -0.19 0.00 1.25 0.00 0.00 34.83 32.56 3bud s MET 865 CO -0.10 0.19 0.09 1.04 1.05 0.00 0.00 175.02 177.28 3bud n GLN 866 N 1.72 0.61 -3.65 4.11 1.13 0.16 -4.49 117.38 116.97 3bud n GLN 866 Ca 0.00 0.42 -0.07 0.00 -1.94 0.00 0.00 57.00 55.42 3bud n GLN 866 Cb 0.46 -1.67 -0.02 0.00 0.11 0.00 0.00 30.24 29.12 3bud n GLN 866 CO 0.00 0.00 0.00 0.34 -1.44 0.00 0.00 177.06 175.96 3bud s ASP 867 N -7.01 -0.30 -0.12 1.08 -1.08 -1.20 -4.83 116.67 103.20 3bud s ASP 867 Ca -0.30 -0.26 -0.09 0.00 -0.52 0.00 0.00 52.55 51.37 3bud s ASP 867 Cb 0.08 0.51 0.04 0.00 -1.46 0.00 0.00 42.92 42.09 3bud s ASP 867 CO 0.60 -0.90 0.31 0.00 0.52 0.00 0.00 175.17 175.71 3bud s ARG 868 N -3.39 0.33 -0.13 4.34 1.70 -1.26 -0.87 118.95 119.66 3bud s ARG 868 Ca 0.08 0.53 -0.00 0.00 -0.47 0.00 0.00 55.73 55.87 3bud s ARG 868 Cb -0.02 0.06 0.03 0.00 -0.57 0.00 0.00 34.95 34.45 3bud s ARG 868 CO -0.02 -0.10 -0.08 0.50 -1.08 0.00 0.00 175.30 174.52 3bud s ARG 869 N 0.69 1.64 -0.08 3.89 3.52 -0.09 -4.85 118.95 123.67 3bud s ARG 869 Ca -0.04 -0.38 0.01 0.00 -0.13 0.00 0.00 55.73 55.18 3bud s ARG 869 Cb -0.06 -1.79 0.02 0.00 -1.56 0.00 0.00 34.95 31.56 3bud s ARG 869 CO -0.05 -0.31 -0.09 -0.51 -0.81 0.00 0.00 175.30 173.54 3bud s LEU 870 N 1.65 1.38 0.28 -0.88 1.43 -0.31 -0.33 118.68 121.89 3bud s LEU 870 Ca 0.04 -0.28 0.12 0.00 -1.03 0.00 0.00 54.13 52.98 3bud s LEU 870 Cb -0.13 -0.78 0.37 0.00 0.03 0.00 0.00 46.19 45.68 3bud s LEU 870 CO -0.09 -0.05 1.61 0.00 0.23 0.00 0.00 176.35 178.06 3bud h ALA 871 N 7.57 0.95 -2.53 4.21 0.00 -1.88 0.68 119.26 128.25 3bud h ALA 871 Ca -0.31 -0.55 -0.56 0.00 0.00 0.00 0.00 54.91 53.49 3bud h ALA 871 Cb 1.16 -0.10 -0.09 0.00 0.00 0.00 0.00 17.79 18.76 3bud h ALA 871 CO 0.44 0.75 -0.61 -1.12 0.00 0.00 0.00 179.25 178.71 3bud s SER 872 N -6.77 5.01 0.44 0.00 0.01 -1.26 -4.26 113.70 106.86 3bud s SER 872 Ca -0.01 -0.38 -0.22 0.00 1.31 0.00 0.00 55.95 56.65 3bud s SER 872 Cb 0.12 -1.13 -0.09 0.00 0.21 0.00 0.00 66.02 65.13 3bud s SER 872 CO 0.75 0.04 1.01 -0.62 0.41 0.00 0.00 173.24 174.83 3bud s ASP 873 N -3.35 6.65 -0.29 2.44 2.15 -1.26 -3.84 116.67 119.17 3bud s ASP 873 Ca 0.30 1.89 0.08 0.00 0.43 0.00 0.00 52.55 55.25 3bud s ASP 873 Cb -0.08 -2.56 0.48 0.00 -0.30 0.00 0.00 42.92 40.46 3bud s ASP 873 CO 0.21 -0.56 1.41 -0.90 -0.17 0.00 0.00 175.17 175.16 3bud n ASP 874 N -0.58 2.77 -1.58 -0.34 5.75 -1.26 -4.80 116.55 116.51 3bud n ASP 874 Ca 0.07 -3.82 -0.16 0.00 -0.01 0.00 0.00 54.79 50.88 3bud n ASP 874 Cb 0.52 -0.60 -0.03 0.00 -1.03 0.00 0.00 41.12 39.98 3bud n ASP 874 CO 0.00 0.00 0.00 -0.62 -0.11 0.00 0.00 177.20 176.47 3bud n GLU 875 N -1.08 -1.19 -0.14 0.11 1.02 -1.26 -4.85 120.64 113.25 3bud n GLU 875 Ca 0.33 0.87 0.04 0.00 -0.02 0.00 0.00 57.16 58.38 3bud n GLU 875 Cb 0.95 -5.16 0.12 0.00 -0.02 0.00 0.00 31.44 27.32 3bud n GLU 875 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 3bud n ARG 876 N -2.52 2.90 0.00 3.49 5.12 -1.26 -4.98 116.66 119.41 3bud n ARG 876 Ca -0.18 -1.93 0.00 0.00 -1.93 0.00 0.00 57.85 53.81 3bud n ARG 876 Cb 0.60 -1.21 0.00 0.00 -1.16 0.00 0.00 32.46 30.68 3bud n ARG 876 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 3bud n GLY 877 N 0.25 0.90 0.33 -0.13 0.00 -1.26 -4.98 105.19 100.30 3bud n GLY 877 Ca 0.09 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.05 3bud n GLY 877 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3bud h LEU 878 N 0.00 1.07 1.17 0.99 5.85 -1.93 -3.47 115.31 118.99 3bud h LEU 878 Ca 0.00 -0.19 -0.23 0.00 0.84 0.00 0.00 57.88 58.29 3bud h LEU 878 Cb 0.00 -0.28 -0.05 0.00 0.37 0.00 0.00 40.66 40.71 3bud h LEU 878 CO 0.00 0.98 -0.26 0.61 -0.34 0.00 0.00 178.44 179.43 3bud n GLY 879 N -0.80 0.48 3.45 3.75 0.00 -1.26 -4.85 105.19 105.95 3bud n GLY 879 Ca 0.06 -0.44 -0.10 0.00 0.00 0.00 0.00 46.02 45.54 3bud n GLY 879 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 3bud s GLN 880 N -3.89 1.28 0.00 1.61 -2.07 -1.26 -4.97 119.66 110.36 3bud s GLN 880 Ca 0.00 -0.77 0.00 0.00 -1.82 0.00 0.00 55.36 52.77 3bud s GLN 880 Cb 0.00 0.52 0.00 0.00 -1.09 0.00 0.00 33.01 32.44 3bud s GLN 880 CO 0.00 -0.54 0.00 0.41 -1.32 0.00 0.00 175.29 173.84 3bud n GLY 881 N -0.31 0.17 2.99 2.60 0.00 -1.25 -4.13 105.19 105.27 3bud n GLY 881 Ca -0.13 -1.67 -0.31 0.00 0.00 0.00 0.00 46.02 43.92 3bud n GLY 881 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3bud s VAL 882 N 0.45 2.32 -0.08 1.61 1.01 0.23 -4.84 120.40 121.10 3bud s VAL 882 Ca 0.00 -2.58 0.11 0.00 0.00 0.00 0.00 61.98 59.51 3bud s VAL 882 Cb 0.00 -2.69 0.18 0.00 0.00 0.00 0.00 36.38 33.87 3bud s VAL 882 CO 0.00 -0.66 1.09 0.18 0.00 0.00 0.00 175.10 175.71 3bud n LEU 883 N 3.96 1.39 -1.12 3.92 4.77 -1.26 -1.16 117.00 127.50 3bud n LEU 883 Ca 0.04 -2.25 -0.02 0.00 -0.03 0.00 0.00 56.01 53.76 3bud n LEU 883 Cb 0.39 -0.25 0.21 0.00 -2.33 0.00 0.00 43.42 41.44 3bud n LEU 883 CO 0.25 0.54 0.72 -0.90 -1.33 0.00 0.00 177.39 176.66 3bud n ASP 884 N -0.82 2.84 -4.63 -1.43 5.68 -1.26 -5.05 116.55 111.88 3bud n ASP 884 Ca 0.09 -3.58 -0.39 0.00 -0.50 0.00 0.00 54.79 50.41 3bud n ASP 884 Cb 0.67 -0.62 0.04 0.00 -1.14 0.00 0.00 41.12 40.07 3bud n ASP 884 CO 0.00 0.00 0.00 0.59 -1.33 0.00 0.00 177.20 176.46 3bud n ASN 885 N -0.99 1.11 -4.03 -1.12 4.13 -1.26 -5.04 115.26 108.06 3bud n ASN 885 Ca 0.31 0.89 -0.10 0.00 1.68 0.00 0.00 54.58 57.36 3bud n ASN 885 Cb 1.02 -1.40 -0.11 0.00 -1.54 0.00 0.00 39.78 37.75 3bud n ASN 885 CO 0.00 0.00 0.00 -1.59 0.28 0.00 0.00 177.26 175.95 3bud s LYS 886 N -2.57 0.45 0.13 3.52 -2.85 -1.26 -4.97 119.74 112.19 3bud s LYS 886 Ca 0.72 -0.79 -0.35 0.00 -1.00 0.00 0.00 55.97 54.54 3bud s LYS 886 Cb -0.45 0.00 -0.16 0.00 -2.06 0.00 0.00 37.83 35.16 3bud s LYS 886 CO 0.50 -0.03 1.30 -2.30 0.10 0.00 0.00 175.35 174.92 3bud n PRO 887 N 1.22 1.26 -4.16 1.78 -0.02 -1.26 -4.83 135.00 128.99 3bud n PRO 887 Ca -0.21 0.45 -0.15 0.00 -2.02 0.00 0.00 63.50 61.56 3bud n PRO 887 Cb 0.56 -2.06 -0.14 0.00 -0.02 0.00 0.00 33.50 31.85 3bud n PRO 887 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 3bud s VAL 888 N 0.27 0.48 -0.50 -1.45 0.11 -0.67 -4.93 120.40 113.71 3bud s VAL 888 Ca 0.80 -0.46 -0.13 0.00 -2.93 0.00 0.00 61.98 59.26 3bud s VAL 888 Cb -0.89 -0.45 0.12 0.00 -1.53 0.00 0.00 36.38 33.63 3bud s VAL 888 CO 0.48 0.00 0.41 -0.22 -3.33 0.00 0.00 175.10 172.44 3bud s LEU 889 N -0.51 5.88 0.19 2.54 2.96 -1.26 -0.19 118.68 128.29 3bud s LEU 889 Ca -0.01 -1.79 -0.26 0.00 -0.22 0.00 0.00 54.13 51.85 3bud s LEU 889 Cb -0.04 -2.11 -0.08 0.00 0.50 0.00 0.00 46.19 44.46 3bud s LEU 889 CO -0.00 -0.75 0.82 -1.00 -1.32 0.00 0.00 176.35 174.09 3bud s HIS 890 N 1.49 3.92 0.08 5.38 3.76 -0.03 -4.92 115.29 124.97 3bud s HIS 890 Ca 0.04 1.70 0.07 0.00 -0.15 0.00 0.00 55.06 56.73 3bud s HIS 890 Cb -0.28 -2.82 -0.03 0.00 1.11 0.00 0.00 32.58 30.57 3bud s HIS 890 CO 0.02 0.50 -0.19 0.96 -0.85 0.00 0.00 174.74 175.17 3bud s ILE 891 N -1.17 1.56 0.14 0.60 -4.36 -1.26 -1.14 121.20 115.56 3bud s ILE 891 Ca 0.37 -1.40 -0.11 0.00 -0.26 0.00 0.00 60.65 59.26 3bud s ILE 891 Cb -0.24 -1.41 0.00 0.00 1.25 0.00 0.00 42.46 42.06 3bud s ILE 891 CO 0.28 -0.03 0.29 -0.31 0.24 0.00 0.00 174.94 175.40 3bud s TYR 892 N -1.09 0.19 0.01 1.37 1.51 0.47 -1.05 117.35 118.77 3bud s TYR 892 Ca 0.05 -0.57 0.05 0.00 -1.01 0.00 0.00 57.07 55.59 3bud s TYR 892 Cb -0.10 0.02 -0.02 0.00 -0.11 0.00 0.00 41.96 41.76 3bud s TYR 892 CO 0.03 -0.68 -0.16 1.03 -1.11 0.00 0.00 175.55 174.66 3bud s ARG 893 N -3.90 1.20 -0.22 -0.62 1.81 -0.82 -1.03 118.95 115.36 3bud s ARG 893 Ca 0.11 -0.67 0.02 0.00 -1.72 0.00 0.00 55.73 53.46 3bud s ARG 893 Cb 0.03 -1.20 0.04 0.00 -0.45 0.00 0.00 34.95 33.38 3bud s ARG 893 CO -0.05 0.32 -0.14 -1.17 -0.68 0.00 0.00 175.30 173.57 3bud s LEU 894 N -0.70 2.77 -0.32 2.53 2.96 -0.85 -0.88 118.68 124.19 3bud s LEU 894 Ca 0.05 -1.04 0.00 0.00 -0.22 0.00 0.00 54.13 52.93 3bud s LEU 894 Cb -0.07 -1.47 0.07 0.00 0.50 0.00 0.00 46.19 45.22 3bud s LEU 894 CO 0.00 -0.11 0.02 -0.69 -1.32 0.00 0.00 176.35 174.25 3bud s VAL 895 N 1.22 2.70 -0.14 1.68 1.01 -0.16 -3.62 120.40 123.08 3bud s VAL 895 Ca -0.03 -1.77 -0.15 0.00 0.00 0.00 0.00 61.98 60.03 3bud s VAL 895 Cb -0.17 -2.71 -0.05 0.00 0.00 0.00 0.00 36.38 33.46 3bud s VAL 895 CO -0.08 -0.30 0.35 -0.22 0.00 0.00 0.00 175.10 174.84 3bud s LEU 896 N 1.12 4.27 -0.00 3.92 2.96 -1.26 -0.86 118.68 128.82 3bud s LEU 896 Ca -0.00 0.62 -0.04 0.00 -0.22 0.00 0.00 54.13 54.48 3bud s LEU 896 Cb -0.20 -2.47 -0.00 0.00 0.50 0.00 0.00 46.19 44.01 3bud s LEU 896 CO -0.04 0.09 0.08 -1.61 -1.32 0.00 0.00 176.35 173.55 3bud s GLU 897 N 0.42 0.36 0.06 1.98 2.02 -0.18 -5.01 118.70 118.35 3bud s GLU 897 Ca 0.20 -0.34 -0.30 0.00 0.02 0.00 0.00 54.97 54.54 3bud s GLU 897 Cb -0.14 0.14 -0.05 0.00 0.10 0.00 0.00 34.13 34.19 3bud s GLU 897 CO 0.06 -0.07 1.08 0.15 0.02 0.00 0.00 175.26 176.50 3bud s LYS 898 N -1.09 4.53 0.00 1.61 -0.14 -1.26 -0.98 119.74 122.41 3bud s LYS 898 Ca -0.12 1.60 0.00 0.00 -1.36 0.00 0.00 55.97 56.09 3bud s LYS 898 Cb -0.07 -3.38 0.00 0.00 -1.68 0.00 0.00 37.83 32.70 3bud s LYS 898 CO 0.01 -0.09 0.61 1.33 -0.76 0.00 0.00 175.35 176.45 3bud n VAL 899 N 3.59 0.37 0.29 3.17 0.24 0.85 -4.77 118.33 122.07 3bud n VAL 899 Ca 0.06 -0.53 0.16 0.00 -2.04 0.00 0.00 64.34 61.99 3bud n VAL 899 Cb 0.48 0.96 0.90 0.00 -1.47 0.00 0.00 33.84 34.72 3bud n VAL 899 CO 0.00 0.00 0.00 -0.55 -2.14 0.00 0.00 176.83 174.14 3bud h ASN 900 N 0.00 0.00 0.10 -1.34 -1.07 -1.58 -1.00 115.58 110.69 3bud h ASN 900 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 56.30 56.37 3bud h ASN 900 Cb 0.41 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 36.66 3bud h ASN 900 CO 0.00 0.04 -0.15 0.59 0.07 0.00 0.00 177.43 177.98 3bud n ASN 901 N -3.57 1.39 -4.75 6.14 3.02 -1.26 -4.94 115.26 111.29 3bud n ASN 901 Ca -0.02 -1.24 -0.40 0.00 -0.03 0.00 0.00 54.58 52.89 3bud n ASN 901 Cb 0.15 0.09 -0.06 0.00 -0.61 0.00 0.00 39.78 39.35 3bud n ASN 901 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3bud s VAL 903 N -1.13 4.07 0.24 0.00 1.01 0.46 -4.99 120.40 120.05 3bud s VAL 903 Ca 0.41 0.77 0.07 0.00 0.00 0.00 0.00 61.98 63.24 3bud s VAL 903 Cb -0.26 -4.70 -0.04 0.00 0.00 0.00 0.00 36.38 31.38 3bud s VAL 903 CO 0.32 -1.32 0.12 -0.13 0.00 0.00 0.00 175.10 174.09 3bud s ARG 904 N 4.80 2.71 0.68 2.72 0.52 -1.26 -4.45 118.95 124.68 3bud s ARG 904 Ca 0.40 -1.12 -0.17 0.00 -0.52 0.00 0.00 55.73 54.32 3bud s ARG 904 Cb -0.08 -2.45 -0.00 0.00 0.52 0.00 0.00 34.95 32.93 3bud s ARG 904 CO 0.24 0.41 1.12 -2.30 0.02 0.00 0.00 175.30 174.79 3bud n PRO 905 N -0.89 0.77 -0.61 3.54 -0.02 -1.26 -4.92 135.00 131.62 3bud n PRO 905 Ca -0.08 0.32 -0.30 0.00 -2.02 0.00 0.00 63.50 61.42 3bud n PRO 905 Cb 0.57 -2.36 0.20 0.00 -0.02 0.00 0.00 33.50 31.90 3bud n PRO 905 CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 3bud n SER 906 N -1.80 -0.72 0.23 2.55 3.41 -1.26 -4.88 113.62 111.15 3bud n SER 906 Ca 0.14 0.17 0.18 0.00 -0.26 0.00 0.00 58.87 59.11 3bud n SER 906 Cb 0.49 -1.36 0.86 0.00 -0.26 0.00 0.00 64.21 63.94 3bud n SER 906 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 3bud h LYS 907 N -2.19 0.00 -0.00 4.33 1.57 -2.00 -1.79 116.57 116.49 3bud h LYS 907 Ca -0.51 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.27 3bud h LYS 907 Cb 1.30 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.61 3bud h LYS 907 CO 0.43 0.00 -0.51 1.28 -0.57 0.00 0.00 179.45 180.08 3bud n LEU 908 N -3.50 0.70 -4.73 2.94 4.77 -1.26 -4.92 117.00 111.00 3bud n LEU 908 Ca 0.01 -0.13 -0.42 0.00 -0.03 0.00 0.00 56.01 55.45 3bud n LEU 908 Cb 0.35 -0.19 -0.03 0.00 -2.33 0.00 0.00 43.42 41.22 3bud n LEU 908 CO 0.23 0.16 1.00 -2.28 -1.33 0.00 0.00 177.39 175.17 3bud s HIS 909 N -2.89 3.27 -1.31 -1.77 2.46 -0.68 -4.94 115.29 109.44 3bud s HIS 909 Ca 0.13 1.16 0.28 0.00 0.47 0.00 0.00 55.06 57.10 3bud s HIS 909 Cb 0.18 -3.61 1.36 0.00 -0.13 0.00 0.00 32.58 30.38 3bud s HIS 909 CO 0.68 -1.96 1.95 -2.30 -2.47 0.00 0.00 174.74 170.64 3bud n PRO 910 N 3.08 0.29 -3.94 2.88 -0.02 -1.26 -4.89 135.00 131.14 3bud n PRO 910 Ca 0.08 0.02 -0.21 0.00 -2.02 0.00 0.00 63.50 61.37 3bud n PRO 910 Cb 0.43 -1.50 -0.03 0.00 -0.02 0.00 0.00 33.50 32.38 3bud n PRO 910 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3bud s ALA 911 N -2.69 3.78 0.21 3.55 0.00 -1.26 -0.88 121.76 124.47 3bud s ALA 911 Ca 0.23 -1.45 0.03 0.00 0.00 0.00 0.00 51.96 50.77 3bud s ALA 911 Cb 0.19 -1.38 -0.05 0.00 0.00 0.00 0.00 23.12 21.87 3bud s ALA 911 CO 0.45 0.16 -0.00 0.20 0.00 0.00 0.00 175.76 176.57 3bud s GLY 912 N -3.94 1.44 0.01 0.00 0.00 -0.60 -4.73 107.32 99.50 3bud s GLY 912 Ca 0.36 -1.71 0.03 0.00 0.00 0.00 0.00 44.72 43.40 3bud s GLY 912 CO 0.27 -1.62 -0.08 -0.19 0.00 0.00 0.00 173.10 171.48 3bud s TYR 913 N -3.50 0.73 0.70 1.90 2.02 -1.26 -4.00 117.35 113.95 3bud s TYR 913 Ca 0.27 -0.25 -0.12 0.00 -0.37 0.00 0.00 57.07 56.59 3bud s TYR 913 Cb 0.06 -0.45 0.02 0.00 -0.40 0.00 0.00 41.96 41.18 3bud s TYR 913 CO 0.07 -0.02 1.08 -0.51 -1.57 0.00 0.00 175.55 174.61 3bud s LEU 914 N -0.68 3.21 0.72 -1.29 1.43 -1.26 -4.71 118.68 116.09 3bud s LEU 914 Ca -0.01 1.82 -0.10 0.00 -1.03 0.00 0.00 54.13 54.82 3bud s LEU 914 Cb -0.05 -4.52 0.05 0.00 0.03 0.00 0.00 46.19 41.69 3bud s LEU 914 CO 0.00 -1.69 1.07 0.42 0.23 0.00 0.00 176.35 176.38 3bud s THR 915 N -2.73 2.76 0.18 5.49 -4.23 -1.26 -1.09 115.64 114.75 3bud s THR 915 Ca 0.62 0.07 -0.14 0.00 -1.18 0.00 0.00 61.69 61.06 3bud s THR 915 Cb -0.17 -3.21 0.09 0.00 1.34 0.00 0.00 72.50 70.55 3bud s THR 915 CO 0.49 -0.25 1.71 -1.28 -0.54 0.00 0.00 174.62 174.75 3bud h SER 916 N -0.69 -0.08 -0.61 3.99 0.87 -1.94 -1.26 113.55 113.83 3bud h SER 916 Ca -0.45 0.09 0.02 0.00 -1.23 0.00 0.00 61.79 60.22 3bud h SER 916 Cb 1.29 0.14 -0.04 0.00 -0.44 0.00 0.00 62.40 63.36 3bud h SER 916 CO 0.63 -0.01 0.39 0.00 -0.53 0.00 0.00 176.83 177.31 3bud h ALA 917 N 1.37 0.79 -0.26 6.23 0.00 -1.99 -0.78 119.26 124.61 3bud h ALA 917 Ca 0.22 -0.03 -0.12 0.00 0.00 0.00 0.00 54.91 54.98 3bud h ALA 917 Cb 0.31 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 17.88 3bud h ALA 917 CO -0.33 0.16 -0.32 0.00 0.00 0.00 0.00 179.25 178.76 3bud h ALA 918 N 1.25 0.39 -0.35 0.00 0.00 -1.87 -1.29 119.26 117.39 3bud h ALA 918 Ca 0.24 -0.42 0.01 0.00 0.00 0.00 0.00 54.91 54.74 3bud h ALA 918 Cb -0.03 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 3bud h ALA 918 CO -0.08 0.43 0.21 1.25 0.00 0.00 0.00 179.25 181.06 3bud h HIS 919 N 0.41 0.39 -0.73 0.00 2.76 -1.06 -1.09 115.15 115.82 3bud h HIS 919 Ca 0.04 0.01 -0.01 0.00 -2.20 0.00 0.00 60.37 58.21 3bud h HIS 919 Cb 0.89 -0.12 -0.04 0.00 1.55 0.00 0.00 27.41 29.69 3bud h HIS 919 CO 0.08 0.23 0.41 0.87 -1.30 0.00 0.00 177.93 178.22 3bud h LYS 920 N 0.42 0.99 -0.76 5.26 1.57 -1.08 -1.44 116.57 121.53 3bud h LYS 920 Ca 0.14 -0.10 -0.06 0.00 -1.87 0.00 0.00 60.65 58.76 3bud h LYS 920 Cb -0.01 -0.20 -0.03 0.00 0.08 0.00 0.00 32.23 32.07 3bud h LYS 920 CO -0.06 0.71 0.26 0.00 -0.57 0.00 0.00 179.45 179.79 3bud h ALA 921 N 1.45 0.99 -0.34 3.86 0.00 -0.91 -1.42 119.26 122.90 3bud h ALA 921 Ca 0.26 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.95 3bud h ALA 921 Cb -0.00 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.47 3bud h ALA 921 CO -0.05 0.66 0.22 1.03 0.00 0.00 0.00 179.25 181.12 3bud h SER 922 N 1.13 0.40 -0.90 0.00 0.87 -0.67 -2.64 113.55 111.73 3bud h SER 922 Ca 0.25 -0.03 0.05 0.00 -1.23 0.00 0.00 61.79 60.82 3bud h SER 922 Cb 0.29 -0.10 -0.05 0.00 -0.44 0.00 0.00 62.40 62.09 3bud h SER 922 CO -0.01 0.32 0.59 1.56 -0.53 0.00 0.00 176.83 178.75 3bud h GLN 923 N 0.45 1.05 0.00 2.24 4.20 -0.98 -0.87 115.11 121.20 3bud h GLN 923 Ca 0.12 -0.06 -0.03 0.00 0.06 0.00 0.00 58.65 58.74 3bud h GLN 923 Cb -0.02 -0.24 -0.00 0.00 0.30 0.00 0.00 27.48 27.52 3bud h GLN 923 CO -0.03 0.69 -0.13 0.77 -0.67 0.00 0.00 178.83 179.47 3bud h SER 924 N 1.08 0.00 0.10 1.46 0.02 -0.92 0.28 113.55 115.56 3bud h SER 924 Ca 0.37 0.00 -0.20 0.00 -0.84 0.00 0.00 61.79 61.13 3bud h SER 924 Cb 0.10 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.64 3bud h SER 924 CO -0.12 0.13 -0.96 -0.07 -1.14 0.00 0.00 176.83 174.67 3bud h LEU 925 N 0.00 0.32 0.13 5.07 3.38 -1.09 -3.35 115.31 119.76 3bud h LEU 925 Ca -0.00 -0.88 -0.31 0.00 0.09 0.00 0.00 57.88 56.78 3bud h LEU 925 Cb 0.27 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 40.91 3bud h LEU 925 CO 0.02 1.43 -1.58 -0.07 0.09 0.00 0.00 178.44 178.33 3bud h LEU 926 N -0.51 0.43 -6.06 1.67 3.38 -1.01 -3.41 115.31 109.81 3bud h LEU 926 Ca -0.20 -0.60 -0.57 0.00 0.09 0.00 0.00 57.88 56.59 3bud h LEU 926 Cb 1.55 -0.14 -0.40 0.00 0.09 0.00 0.00 40.66 41.76 3bud h LEU 926 CO 0.06 1.51 -0.93 0.47 0.09 0.00 0.00 178.44 179.64 3bud n ASP 927 N -3.47 1.48 -4.71 -0.43 8.00 0.97 -4.63 116.55 113.75 3bud n ASP 927 Ca -0.18 -2.97 -0.29 0.00 0.71 0.00 0.00 54.79 52.06 3bud n ASP 927 Cb 1.05 -0.65 0.15 0.00 -0.02 0.00 0.00 41.12 41.65 3bud n ASP 927 CO 0.00 0.00 0.00 -2.16 -0.39 0.00 0.00 177.20 174.65 3bud s PRO 928 N -1.68 0.98 0.31 -0.24 0.04 -1.25 -4.69 135.00 128.47 3bud s PRO 928 Ca 0.37 0.66 -0.29 0.00 0.04 0.00 0.00 61.00 61.78 3bud s PRO 928 Cb 0.17 -1.79 -0.12 0.00 0.04 0.00 0.00 34.50 32.79 3bud s PRO 928 CO -0.07 -2.39 1.40 1.28 0.04 0.00 0.00 177.00 177.26 3bud n LEU 929 N -3.96 3.72 -4.84 -3.56 4.77 -1.26 -4.76 117.00 107.11 3bud n LEU 929 Ca 0.06 1.18 -0.34 0.00 -0.03 0.00 0.00 56.01 56.88 3bud n LEU 929 Cb 0.56 -1.50 -0.06 0.00 -2.33 0.00 0.00 43.42 40.09 3bud n LEU 929 CO 0.56 -0.29 0.42 -1.81 -1.33 0.00 0.00 177.39 174.94 3bud s ASP 930 N 0.03 6.89 -0.08 -1.43 1.01 0.01 -4.90 116.67 118.20 3bud s ASP 930 Ca 0.60 1.33 0.04 0.00 0.71 0.00 0.00 52.55 55.23 3bud s ASP 930 Cb -0.57 -2.39 0.00 0.00 1.01 0.00 0.00 42.92 40.98 3bud s ASP 930 CO 0.56 -0.11 -0.20 -0.54 0.21 0.00 0.00 175.17 175.10 3bud s LYS 931 N -2.57 2.45 -0.07 8.23 1.02 -1.26 -1.02 119.74 126.52 3bud s LYS 931 Ca 0.50 -0.71 0.04 0.00 0.02 0.00 0.00 55.97 55.82 3bud s LYS 931 Cb -0.13 -1.93 -0.00 0.00 -0.52 0.00 0.00 37.83 35.25 3bud s LYS 931 CO 0.19 0.16 -0.21 -0.06 -0.92 0.00 0.00 175.35 174.51 3bud s PHE 932 N 0.36 2.16 -0.23 3.18 0.40 0.49 -0.73 117.98 123.60 3bud s PHE 932 Ca -0.15 -0.74 -0.06 0.00 -0.60 0.00 0.00 56.93 55.38 3bud s PHE 932 Cb -0.16 -1.45 -0.02 0.00 0.51 0.00 0.00 43.02 41.90 3bud s PHE 932 CO 0.06 -0.28 0.03 0.42 0.70 0.00 0.00 175.22 176.16 3bud s ILE 933 N 0.16 4.08 0.19 0.64 1.01 -0.25 -0.97 121.20 126.06 3bud s ILE 933 Ca -0.10 -0.26 -0.32 0.00 0.00 0.00 0.00 60.65 59.98 3bud s ILE 933 Cb -0.15 -2.88 -0.12 0.00 0.01 0.00 0.00 42.46 39.32 3bud s ILE 933 CO 0.05 0.38 1.76 0.12 0.00 0.00 0.00 174.94 177.25 3bud s PHE 934 N 1.37 2.72 -0.04 3.97 5.36 -0.60 -1.85 117.98 128.90 3bud s PHE 934 Ca 0.05 0.24 -0.21 0.00 -0.96 0.00 0.00 56.93 56.05 3bud s PHE 934 Cb -0.15 -4.16 -0.32 0.00 -0.34 0.00 0.00 43.02 38.05 3bud s PHE 934 CO 0.02 -4.49 0.91 0.00 -1.46 0.00 0.00 175.22 170.20 3bud h ALA 935 N 7.23 -0.10 -4.62 11.12 0.00 -1.24 -3.46 119.26 128.19 3bud h ALA 935 Ca -0.44 -0.72 -0.44 0.00 0.00 0.00 0.00 54.91 53.31 3bud h ALA 935 Cb 1.20 0.11 0.13 0.00 0.00 0.00 0.00 17.79 19.24 3bud h ALA 935 CO 0.96 0.42 0.28 0.39 0.00 0.00 0.00 179.25 181.30 3bud n GLU 936 N -4.07 -0.76 0.04 0.00 -0.58 -1.26 -5.00 120.64 109.01 3bud n GLU 936 Ca -0.14 -2.34 -0.18 0.00 -0.42 0.00 0.00 57.16 54.08 3bud n GLU 936 Cb 0.86 -1.04 -0.08 0.00 -0.57 0.00 0.00 31.44 30.61 3bud n GLU 936 CO 0.00 0.00 0.00 -0.91 -0.48 0.00 0.00 177.13 175.74 3bud h ASN 937 N -1.22 0.81 -3.74 1.62 2.35 -1.97 -3.45 115.58 109.98 3bud h ASN 937 Ca -0.38 -0.62 -0.39 0.00 -0.55 0.00 0.00 56.30 54.35 3bud h ASN 937 Cb 1.19 -0.25 -0.31 0.00 0.05 0.00 0.00 38.32 39.01 3bud h ASN 937 CO 0.32 1.42 -0.77 -0.70 -1.65 0.00 0.00 177.43 176.05 3bud s GLU 938 N -3.38 0.77 -0.57 0.81 2.12 -1.26 -4.96 118.70 112.23 3bud s GLU 938 Ca -0.09 -0.21 -0.08 0.00 0.36 0.00 0.00 54.97 54.95 3bud s GLU 938 Cb 0.08 -0.75 0.15 0.00 0.26 0.00 0.00 34.13 33.87 3bud s GLU 938 CO 0.90 0.06 0.44 -0.46 -0.54 0.00 0.00 175.26 175.66 3bud s TRP 939 N 0.32 3.49 0.07 5.30 -0.00 -1.26 -5.05 118.94 121.81 3bud s TRP 939 Ca -0.04 -2.14 -0.31 0.00 -0.00 0.00 0.00 56.10 53.61 3bud s TRP 939 Cb -0.09 -3.47 -0.06 0.00 -0.00 0.00 0.00 33.47 29.85 3bud s TRP 939 CO 0.00 -0.95 1.29 0.42 -0.00 0.00 0.00 176.95 177.71 3bud s ILE 940 N 0.76 3.73 -0.09 5.86 1.01 -1.26 -3.06 121.20 128.15 3bud s ILE 940 Ca 0.11 1.23 0.00 0.00 0.00 0.00 0.00 60.65 61.99 3bud s ILE 940 Cb -0.22 -3.79 0.00 0.00 0.01 0.00 0.00 42.46 38.47 3bud s ILE 940 CO -0.03 0.08 0.00 0.61 0.00 0.00 0.00 174.94 175.60 3bud n GLY 941 N 3.38 0.49 3.65 6.18 0.00 -1.26 -4.79 105.19 112.83 3bud n GLY 941 Ca 0.10 -0.43 -0.43 0.00 0.00 0.00 0.00 46.02 45.26 3bud n GLY 941 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3bud n ALA 942 N 1.02 0.64 -2.54 4.61 0.00 -1.17 -1.47 120.51 121.59 3bud n ALA 942 Ca -0.01 0.37 -0.25 0.00 0.00 0.00 0.00 53.44 53.56 3bud n ALA 942 Cb 0.06 -2.15 -0.09 0.00 0.00 0.00 0.00 19.45 17.26 3bud n ALA 942 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 3bud s GLN 943 N -1.75 1.92 0.20 0.00 -0.21 0.88 -4.89 119.66 115.81 3bud s GLN 943 Ca 0.57 -1.54 0.20 0.00 0.02 0.00 0.00 55.36 54.61 3bud s GLN 943 Cb -0.62 -1.97 0.01 0.00 1.00 0.00 0.00 33.01 31.42 3bud s GLN 943 CO 0.61 0.37 1.11 0.78 -2.12 0.00 0.00 175.29 176.04 3bud h GLY 944 N 2.39 0.00 -4.16 3.09 0.00 -1.92 -3.43 103.07 99.04 3bud h GLY 944 Ca -0.43 0.00 -0.06 0.00 0.00 0.00 0.00 47.33 46.84 3bud h GLY 944 CO 0.57 0.00 0.18 1.62 0.00 0.00 0.00 176.54 178.91 3bud s GLN 945 N -3.14 1.02 -0.01 4.80 0.74 -1.26 -0.99 119.66 120.82 3bud s GLN 945 Ca 0.00 0.37 0.02 0.00 0.05 0.00 0.00 55.36 55.80 3bud s GLN 945 Cb 0.08 0.48 0.00 0.00 1.10 0.00 0.00 33.01 34.68 3bud s GLN 945 CO 0.77 -0.29 -0.06 0.12 -0.55 0.00 0.00 175.29 175.28 3bud s PHE 946 N -0.94 0.60 0.00 1.67 5.36 -0.30 -4.89 117.98 119.48 3bud s PHE 946 Ca -0.09 -0.12 0.00 0.00 -0.96 0.00 0.00 56.93 55.75 3bud s PHE 946 Cb -0.01 -0.43 0.00 0.00 -0.34 0.00 0.00 43.02 42.24 3bud s PHE 946 CO 0.09 -0.05 0.00 0.41 -1.46 0.00 0.00 175.22 174.21 3bud n GLY 947 N 3.18 0.63 0.41 13.12 0.00 -1.26 -0.71 105.19 120.57 3bud n GLY 947 Ca -0.16 -0.17 0.23 0.00 0.00 0.00 0.00 46.02 45.92 3bud n GLY 947 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 3bud h GLY 948 N 0.00 0.00 -0.60 -0.02 0.00 -1.90 0.82 103.07 101.37 3bud h GLY 948 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 3bud h GLY 948 CO 0.00 0.00 -0.01 2.09 0.00 0.00 0.00 176.54 178.62 3bud n ASP 949 N -4.04 1.65 -4.75 0.19 5.75 -1.26 -4.93 116.55 109.16 3bud n ASP 949 Ca 0.12 -1.53 -0.41 0.00 -0.01 0.00 0.00 54.79 52.95 3bud n ASP 949 Cb 0.74 0.01 -0.03 0.00 -1.03 0.00 0.00 41.12 40.81 3bud n ASP 949 CO 0.00 0.00 0.00 -1.00 -0.11 0.00 0.00 177.20 176.09 3bud s HIS 950 N -2.02 3.20 0.28 2.11 3.76 0.28 -4.97 115.29 117.93 3bud s HIS 950 Ca 0.36 1.25 -0.30 0.00 -0.15 0.00 0.00 55.06 56.22 3bud s HIS 950 Cb 0.21 -3.64 -0.12 0.00 1.11 0.00 0.00 32.58 30.14 3bud s HIS 950 CO 0.34 -1.94 1.52 -2.30 -0.85 0.00 0.00 174.74 171.51 3bud n PRO 951 N 2.17 2.46 -3.16 8.40 -0.02 -1.26 -4.65 135.00 138.94 3bud n PRO 951 Ca 0.05 0.87 -0.45 0.00 -2.02 0.00 0.00 63.50 61.95 3bud n PRO 951 Cb 0.42 -2.61 -0.04 0.00 -0.02 0.00 0.00 33.50 31.26 3bud n PRO 951 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 3bud s SER 952 N 0.36 6.33 0.67 2.55 0.15 -1.26 -4.65 113.70 117.85 3bud s SER 952 Ca 0.64 -1.77 -0.11 0.00 0.70 0.00 0.00 55.95 55.41 3bud s SER 952 Cb -0.55 -2.28 -0.01 0.00 -1.71 0.00 0.00 66.02 61.47 3bud s SER 952 CO 0.50 -0.98 1.05 0.00 1.20 0.00 0.00 173.24 175.02 3bud s ALA 953 N 2.08 2.79 0.45 5.45 0.00 0.12 -2.74 121.76 129.91 3bud s ALA 953 Ca 0.13 0.06 -0.23 0.00 0.00 0.00 0.00 51.96 51.93 3bud s ALA 953 Cb -0.21 -3.15 -0.10 0.00 0.00 0.00 0.00 23.12 19.66 3bud s ALA 953 CO 0.01 -1.06 0.89 -2.13 0.00 0.00 0.00 175.76 173.48 3bud n ARG 954 N -2.96 1.09 0.31 0.00 0.63 -1.26 -4.67 116.66 109.81 3bud n ARG 954 Ca 0.07 0.40 0.18 0.00 -0.92 0.00 0.00 57.85 57.57 3bud n ARG 954 Cb 0.54 -1.94 1.00 0.00 0.45 0.00 0.00 32.46 32.51 3bud n ARG 954 CO 0.00 0.00 0.00 1.05 -2.51 0.00 0.00 177.63 176.17 3bud h GLU 955 N 1.18 0.00 -0.01 -0.14 4.11 -1.97 -1.26 114.58 116.49 3bud h GLU 955 Ca -0.44 0.00 0.00 0.00 0.07 0.00 0.00 59.36 58.99 3bud h GLU 955 Cb 1.36 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.61 3bud h GLU 955 CO 0.54 0.01 -0.05 -0.40 0.07 0.00 0.00 179.01 179.18 3bud n ASP 956 N -3.58 1.14 -4.74 3.06 5.75 -1.26 -4.84 116.55 112.08 3bud n ASP 956 Ca -0.03 -1.26 -0.35 0.00 -0.01 0.00 0.00 54.79 53.14 3bud n ASP 956 Cb 0.09 0.01 -0.08 0.00 -1.03 0.00 0.00 41.12 40.11 3bud n ASP 956 CO 0.00 0.00 0.00 -0.22 -0.11 0.00 0.00 177.20 176.87 3bud s LEU 957 N -2.12 4.04 0.04 -2.12 2.96 -0.48 -0.87 118.68 120.13 3bud s LEU 957 Ca 0.36 0.24 0.07 0.00 -0.22 0.00 0.00 54.13 54.58 3bud s LEU 957 Cb 0.21 -2.00 -0.02 0.00 0.50 0.00 0.00 46.19 44.87 3bud s LEU 957 CO 0.38 0.28 -0.19 -0.62 -1.32 0.00 0.00 176.35 174.88 3bud s ASP 958 N -0.26 2.31 -0.93 3.68 2.15 0.40 -4.78 116.67 119.24 3bud s ASP 958 Ca 0.09 -0.51 -0.18 0.00 0.43 0.00 0.00 52.55 52.38 3bud s ASP 958 Cb -0.12 -0.18 0.14 0.00 -0.30 0.00 0.00 42.92 42.46 3bud s ASP 958 CO 0.01 0.13 1.09 -0.69 -0.17 0.00 0.00 175.17 175.55 3bud s VAL 959 N -0.82 4.85 0.23 1.11 1.01 -1.26 -1.29 120.40 124.24 3bud s VAL 959 Ca 0.06 -1.72 -0.06 0.00 0.00 0.00 0.00 61.98 60.26 3bud s VAL 959 Cb -0.09 -4.75 0.17 0.00 0.00 0.00 0.00 36.38 31.72 3bud s VAL 959 CO 0.02 -1.45 1.81 0.28 0.00 0.00 0.00 175.10 175.75 3bud h SER 960 N 8.65 1.04 -3.56 3.32 0.02 -1.01 -3.42 113.55 118.59 3bud h SER 960 Ca 0.16 -0.15 -0.32 0.00 -0.84 0.00 0.00 61.79 60.63 3bud h SER 960 Cb 1.02 -0.27 -0.33 0.00 0.14 0.00 0.00 62.40 62.96 3bud h SER 960 CO 1.07 0.91 -0.74 -0.69 -1.14 0.00 0.00 176.83 176.24 3bud s VAL 961 N -5.55 0.15 -0.14 2.27 1.01 -1.11 -4.95 120.40 112.08 3bud s VAL 961 Ca -0.12 0.07 0.01 0.00 0.00 0.00 0.00 61.98 61.94 3bud s VAL 961 Cb 0.16 -0.22 0.02 0.00 0.00 0.00 0.00 36.38 36.33 3bud s VAL 961 CO 0.83 0.12 -0.15 -0.32 0.00 0.00 0.00 175.10 175.57 3bud s MET 962 N 0.81 2.37 -0.08 2.72 0.00 -1.26 -0.85 119.30 123.02 3bud s MET 962 Ca -0.08 -0.60 -0.03 0.00 0.00 0.00 0.00 55.69 54.98 3bud s MET 962 Cb -0.11 -2.09 0.04 0.00 0.00 0.00 0.00 34.83 32.68 3bud s MET 962 CO -0.02 -0.16 0.15 0.50 0.00 0.00 0.00 175.02 175.49 3bud s ARG 963 N 1.26 0.03 0.06 4.11 3.52 0.50 -3.35 118.95 125.08 3bud s ARG 963 Ca 0.00 0.51 -0.31 0.00 -0.13 0.00 0.00 55.73 55.81 3bud s ARG 963 Cb -0.14 -0.28 -0.06 0.00 -1.56 0.00 0.00 34.95 32.91 3bud s ARG 963 CO -0.07 -0.29 1.31 0.50 -0.81 0.00 0.00 175.30 175.94 3bud s ARG 964 N 2.09 4.35 -0.00 5.12 3.52 -1.26 -0.10 118.95 132.67 3bud s ARG 964 Ca 0.01 1.91 0.21 0.00 -0.13 0.00 0.00 55.73 57.72 3bud s ARG 964 Cb -0.12 -3.38 -0.23 0.00 -1.56 0.00 0.00 34.95 29.66 3bud s ARG 964 CO -0.05 -0.40 0.88 1.28 -0.81 0.00 0.00 175.30 176.19 3bud n LEU 965 N 4.37 0.97 -4.48 -0.88 4.77 0.67 -4.92 117.00 117.50 3bud n LEU 965 Ca 0.11 -0.49 -0.31 0.00 -0.03 0.00 0.00 56.01 55.29 3bud n LEU 965 Cb 0.44 0.00 -0.12 0.00 -2.33 0.00 0.00 43.42 41.41 3bud n LEU 965 CO 0.57 0.24 -0.48 0.42 -1.33 0.00 0.00 177.39 176.81 3bud s THR 966 N -2.97 2.89 0.89 -5.08 -4.23 -1.22 -4.96 115.64 100.97 3bud s THR 966 Ca 0.08 -1.21 -0.14 0.00 -1.18 0.00 0.00 61.69 59.24 3bud s THR 966 Cb 0.16 -2.25 0.15 0.00 1.34 0.00 0.00 72.50 71.90 3bud s THR 966 CO 0.85 0.29 1.25 -0.54 -0.54 0.00 0.00 174.62 175.94 3bud s LYS 967 N -1.58 1.22 0.51 3.99 1.02 -1.26 -4.88 119.74 118.75 3bud s LYS 967 Ca 0.16 -0.23 0.30 0.00 0.02 0.00 0.00 55.97 56.21 3bud s LYS 967 Cb -0.11 -1.91 1.21 0.00 -0.52 0.00 0.00 37.83 36.50 3bud s LYS 967 CO 0.07 -2.04 1.93 0.66 -0.92 0.00 0.00 175.35 175.05 3bud h SER 968 N -1.35 0.00 1.17 2.83 4.64 -1.97 -2.84 113.55 116.03 3bud h SER 968 Ca -0.45 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.87 3bud h SER 968 Cb 1.27 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.36 3bud h SER 968 CO 0.49 0.09 0.00 -1.54 -0.87 0.00 0.00 176.83 175.01 3bud n SER 969 N -3.24 0.43 -4.67 4.97 3.41 -1.26 -4.75 113.62 108.51 3bud n SER 969 Ca 0.00 0.55 -0.42 0.00 -0.26 0.00 0.00 58.87 58.74 3bud n SER 969 Cb 0.35 -0.66 -0.03 0.00 -0.26 0.00 0.00 64.21 63.61 3bud n SER 969 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3bud s ALA 970 N -3.07 3.63 0.18 7.33 0.00 -1.07 -4.92 121.76 123.83 3bud s ALA 970 Ca 0.11 0.92 -0.13 0.00 0.00 0.00 0.00 51.96 52.87 3bud s ALA 970 Cb 0.15 -3.70 0.14 0.00 0.00 0.00 0.00 23.12 19.71 3bud s ALA 970 CO 0.54 -1.23 1.80 -0.22 0.00 0.00 0.00 175.76 176.64 3bud h LYS 971 N 8.86 0.54 -4.45 0.00 3.64 -1.90 -3.36 116.57 119.90 3bud h LYS 971 Ca -0.38 -0.03 -0.72 0.00 -1.27 0.00 0.00 60.65 58.24 3bud h LYS 971 Cb 1.17 -0.12 -0.22 0.00 -0.41 0.00 0.00 32.23 32.65 3bud h LYS 971 CO 0.94 0.36 -0.41 0.99 -2.27 0.00 0.00 179.45 179.06 3bud s THR 972 N -6.13 5.18 0.34 1.00 2.01 -1.26 -4.76 115.64 112.02 3bud s THR 972 Ca -0.13 -0.80 -0.27 0.00 0.31 0.00 0.00 61.69 60.80 3bud s THR 972 Cb 0.14 -3.95 -0.09 0.00 0.01 0.00 0.00 72.50 68.60 3bud s THR 972 CO 0.74 -0.39 1.10 -1.10 -0.69 0.00 0.00 174.62 174.29 3bud s GLN 973 N 1.65 4.39 -0.03 4.92 -1.52 -0.81 -4.84 119.66 123.43 3bud s GLN 973 Ca 0.04 1.74 0.03 0.00 -1.95 0.00 0.00 55.36 55.22 3bud s GLN 973 Cb -0.21 -2.91 0.00 0.00 -0.22 0.00 0.00 33.01 29.68 3bud s GLN 973 CO 0.09 0.01 -0.11 1.03 -0.25 0.00 0.00 175.29 176.05 3bud s ARG 974 N -1.91 1.15 -0.09 2.91 0.52 -1.26 -0.15 118.95 120.13 3bud s ARG 974 Ca 0.51 -0.37 0.01 0.00 -0.52 0.00 0.00 55.73 55.36 3bud s ARG 974 Cb -0.29 -1.05 0.02 0.00 0.52 0.00 0.00 34.95 34.15 3bud s ARG 974 CO 0.37 0.14 -0.11 0.08 0.02 0.00 0.00 175.30 175.80 3bud s VAL 975 N 0.17 1.16 -0.06 3.52 1.01 -0.24 -0.24 120.40 125.73 3bud s VAL 975 Ca -0.04 -0.44 -0.04 0.00 0.00 0.00 0.00 61.98 61.46 3bud s VAL 975 Cb -0.09 -1.10 -0.04 0.00 0.00 0.00 0.00 36.38 35.15 3bud s VAL 975 CO 0.01 0.37 0.13 -0.83 0.00 0.00 0.00 175.10 174.78 3bud s GLY 976 N 1.07 2.11 -0.03 4.51 0.00 0.86 -0.86 107.32 114.98 3bud s GLY 976 Ca -0.06 -0.73 0.03 0.00 0.00 0.00 0.00 44.72 43.95 3bud s GLY 976 CO -0.01 -0.54 -0.11 -0.19 0.00 0.00 0.00 173.10 172.25 3bud s TYR 977 N -1.13 1.11 -0.21 1.90 2.02 0.71 -0.37 117.35 121.39 3bud s TYR 977 Ca 0.20 -0.30 -0.05 0.00 -0.37 0.00 0.00 57.07 56.54 3bud s TYR 977 Cb -0.12 -0.79 -0.02 0.00 -0.40 0.00 0.00 41.96 40.63 3bud s TYR 977 CO 0.10 -0.13 0.01 0.08 -1.57 0.00 0.00 175.55 174.04 3bud s VAL 978 N 0.22 3.95 -0.23 0.71 1.01 -0.03 -0.94 120.40 125.10 3bud s VAL 978 Ca -0.04 -0.31 -0.04 0.00 0.00 0.00 0.00 61.98 61.59 3bud s VAL 978 Cb -0.10 -2.80 -0.00 0.00 0.00 0.00 0.00 36.38 33.48 3bud s VAL 978 CO 0.01 0.41 -0.03 -0.22 0.00 0.00 0.00 175.10 175.27 3bud s LEU 979 N 1.17 3.07 -0.14 3.92 2.96 0.61 -0.29 118.68 129.98 3bud s LEU 979 Ca 0.03 -0.50 0.00 0.00 -0.22 0.00 0.00 54.13 53.44 3bud s LEU 979 Cb -0.14 -1.75 -0.01 0.00 0.50 0.00 0.00 46.19 44.79 3bud s LEU 979 CO 0.01 -0.06 -0.15 -2.28 -1.32 0.00 0.00 176.35 172.56 3bud s HIS 980 N 1.46 2.78 -0.22 5.38 5.65 -0.41 -1.23 115.29 128.71 3bud s HIS 980 Ca 0.05 -0.83 -0.04 0.00 0.25 0.00 0.00 55.06 54.48 3bud s HIS 980 Cb -0.15 -1.86 -0.01 0.00 -1.18 0.00 0.00 32.58 29.38 3bud s HIS 980 CO -0.03 -0.34 -0.03 0.50 -0.65 0.00 0.00 174.74 174.19 3bud s ARG 981 N 0.56 3.40 0.47 2.88 3.52 -0.65 -0.45 118.95 128.67 3bud s ARG 981 Ca -0.09 -0.61 -0.07 0.00 -0.13 0.00 0.00 55.73 54.83 3bud s ARG 981 Cb -0.16 -3.03 0.11 0.00 -1.56 0.00 0.00 34.95 30.31 3bud s ARG 981 CO 0.04 -0.20 0.64 -2.37 -0.81 0.00 0.00 175.30 172.60 3bud n THR 982 N 4.80 0.00 -4.09 4.11 5.66 -0.05 0.62 114.28 125.33 3bud n THR 982 Ca -0.18 -0.55 -0.28 0.00 -3.05 0.00 0.00 64.05 59.99 3bud n THR 982 Cb 0.51 -1.64 -0.17 0.00 -1.55 0.00 0.00 70.33 67.49 3bud n THR 982 CO 0.00 0.00 0.00 0.21 -3.05 0.00 0.00 175.07 172.23 3bud s ASN 983 N -3.38 2.36 -0.01 1.09 2.47 -1.26 -3.61 114.94 112.60 3bud s ASN 983 Ca 0.37 -0.38 0.02 0.00 0.42 0.00 0.00 52.86 53.28 3bud s ASN 983 Cb -0.01 -0.99 -0.03 0.00 -1.45 0.00 0.00 41.25 38.76 3bud s ASN 983 CO 0.26 -0.06 -0.03 -0.76 -3.72 0.00 0.00 177.10 172.79 3bud s LEU 984 N 1.43 3.39 0.35 3.21 1.43 -1.26 -4.18 118.68 123.05 3bud s LEU 984 Ca 0.01 -0.04 -0.29 0.00 -1.03 0.00 0.00 54.13 52.79 3bud s LEU 984 Cb -0.13 -1.91 -0.11 0.00 0.03 0.00 0.00 46.19 44.06 3bud s LEU 984 CO -0.07 0.30 1.51 0.23 0.23 0.00 0.00 176.35 178.54 3bud n MET 985 N 1.58 2.65 -2.95 1.70 2.81 -0.25 -4.97 117.12 117.68 3bud n MET 985 Ca -0.15 0.93 -0.42 0.00 -1.81 0.00 0.00 57.70 56.25 3bud n MET 985 Cb 0.53 -2.67 -0.05 0.00 -0.71 0.00 0.00 33.22 30.32 3bud n MET 985 CO 0.00 0.00 0.00 -0.65 1.51 0.00 0.00 175.97 176.83 3bud s GLN 986 N -1.64 3.88 -0.02 0.03 -1.52 -1.26 -4.66 119.66 114.47 3bud s GLN 986 Ca 0.56 0.48 0.03 0.00 -1.95 0.00 0.00 55.36 54.48 3bud s GLN 986 Cb -0.49 -3.76 0.04 0.00 -0.22 0.00 0.00 33.01 28.58 3bud s GLN 986 CO 0.59 -0.75 0.93 0.00 -0.25 0.00 0.00 175.29 175.82 3bud n GLY 988 N -0.52 0.84 3.51 0.00 0.00 -1.26 -4.68 105.19 103.08 3bud n GLY 988 Ca 0.02 -0.15 -0.42 0.00 0.00 0.00 0.00 46.02 45.47 3bud n GLY 988 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3bud s THR 989 N -2.00 5.04 0.49 2.61 2.01 -1.26 -4.95 115.64 117.58 3bud s THR 989 Ca 0.00 -0.08 0.27 0.00 0.31 0.00 0.00 61.69 62.19 3bud s THR 989 Cb 0.00 -4.02 0.45 0.00 0.01 0.00 0.00 72.50 68.94 3bud s THR 989 CO 0.00 -0.36 1.86 -0.65 -0.69 0.00 0.00 174.62 174.78 3bud h PRO 990 N 8.66 0.15 -0.35 4.92 0.11 -2.04 -3.46 132.00 139.99 3bud h PRO 990 Ca -0.27 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.83 3bud h PRO 990 Cb 1.12 -0.03 0.00 0.00 0.11 0.00 0.00 31.00 32.19 3bud h PRO 990 CO 0.79 0.10 0.00 0.39 -0.21 0.00 0.00 178.00 179.07 3bud n GLU 991 N -4.37 0.00 0.00 1.05 1.02 -1.26 -4.89 120.64 112.19 3bud n GLU 991 Ca 0.20 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.34 3bud n GLU 991 Cb 0.89 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 32.31 3bud n GLU 991 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 3bud n GLU 992 N 0.50 2.35 -2.13 3.49 -0.58 -1.26 -5.01 120.64 118.00 3bud n GLU 992 Ca 0.00 0.00 -0.12 0.00 -0.42 0.00 0.00 57.16 56.62 3bud n GLU 992 Cb 0.00 0.00 0.01 0.00 -0.57 0.00 0.00 31.44 30.88 3bud n GLU 992 CO 0.00 0.00 0.00 -2.39 -0.48 0.00 0.00 177.13 174.26 3bud n HIS 993 N 0.00 -0.79 -4.37 -0.32 1.44 -1.26 -5.02 115.22 104.89 3bud n HIS 993 Ca 0.00 0.33 -0.19 0.00 -2.01 0.00 0.00 57.72 55.85 3bud n HIS 993 Cb 0.00 -0.74 -0.10 0.00 0.12 0.00 0.00 29.99 29.27 3bud n HIS 993 CO 0.00 0.00 0.00 0.95 -2.81 0.00 0.00 176.34 174.48 3bud s THR 994 N -0.65 1.59 0.07 0.61 -4.23 -1.26 -5.08 115.64 106.69 3bud s THR 994 Ca 0.12 -2.15 -0.14 0.00 -1.18 0.00 0.00 61.69 58.34 3bud s THR 994 Cb -0.01 -2.24 -0.06 0.00 1.34 0.00 0.00 72.50 71.52 3bud s THR 994 CO 0.26 -0.44 0.47 -1.10 -0.54 0.00 0.00 174.62 173.26 3bud s GLN 995 N -3.71 3.93 0.20 3.99 -0.21 -1.11 -4.94 119.66 117.81 3bud s GLN 995 Ca 0.26 0.41 -0.32 0.00 0.02 0.00 0.00 55.36 55.73 3bud s GLN 995 Cb 0.02 -3.08 -0.13 0.00 1.00 0.00 0.00 33.01 30.83 3bud s GLN 995 CO 0.09 0.59 1.67 1.63 -2.12 0.00 0.00 175.29 177.15 3bud n LYS 996 N 1.26 2.58 -3.36 2.91 4.76 -1.26 -4.17 118.16 120.88 3bud n LYS 996 Ca -0.09 0.93 -0.40 0.00 -2.87 0.00 0.00 58.31 55.87 3bud n LYS 996 Cb 0.52 -2.75 -0.09 0.00 -1.84 0.00 0.00 35.03 30.87 3bud n LYS 996 CO 0.00 0.00 0.00 -1.17 -1.37 0.00 0.00 177.40 174.86 3bud s LEU 997 N 1.01 4.29 -0.38 -0.35 2.96 -1.26 -4.88 118.68 120.07 3bud s LEU 997 Ca 0.76 -0.02 -0.02 0.00 -0.22 0.00 0.00 54.13 54.62 3bud s LEU 997 Cb -0.56 -2.42 0.09 0.00 0.50 0.00 0.00 46.19 43.80 3bud s LEU 997 CO 0.35 -0.32 0.15 -0.62 -1.32 0.00 0.00 176.35 174.59 3bud s ASP 998 N 1.71 5.17 0.54 3.68 2.15 -1.26 -4.64 116.67 124.02 3bud s ASP 998 Ca 0.14 -1.85 0.28 0.00 0.43 0.00 0.00 52.55 51.55 3bud s ASP 998 Cb -0.16 -1.80 1.57 0.00 -0.30 0.00 0.00 42.92 42.23 3bud s ASP 998 CO 0.11 -0.47 2.13 -0.37 -0.17 0.00 0.00 175.17 176.41 3bud h VAL 999 N 6.39 0.56 0.00 1.11 -1.51 -1.95 -2.60 116.25 118.25 3bud h VAL 999 Ca -0.15 -0.36 0.00 0.00 -1.23 0.00 0.00 66.70 64.97 3bud h VAL 999 Cb 1.05 1.23 0.00 0.00 -2.13 0.00 0.00 31.29 31.44 3bud h VAL 999 CO 0.65 0.08 0.00 0.00 -1.23 0.00 0.00 177.57 177.07 3bud n HIS 1001N -3.05 1.24 0.12 0.00 8.25 -0.98 -4.52 115.22 116.27 3bud n HIS 1001Ca 0.00 -0.64 -0.02 0.00 -0.26 0.00 0.00 57.72 56.80 3bud n HIS 1001Cb 0.28 -0.23 0.21 0.00 1.12 0.00 0.00 29.99 31.38 3bud n HIS 1001CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 3bud h LEU 1002N 3.35 0.14 -9.41 2.41 3.38 -1.51 -3.42 115.31 110.24 3bud h LEU 1002Ca 0.00 -0.07 -0.66 0.00 0.09 0.00 0.00 57.88 57.24 3bud h LEU 1002Cb 1.34 -0.04 -0.13 0.00 0.09 0.00 0.00 40.66 41.92 3bud h LEU 1002CO 0.20 0.62 -0.66 -0.76 0.09 0.00 0.00 178.44 177.94 3bud s LEU 1003N -7.99 3.47 0.90 1.67 1.02 -1.26 -5.12 118.68 111.36 3bud s LEU 1003Ca -0.03 -0.10 -0.12 0.00 0.02 0.00 0.00 54.13 53.90 3bud s LEU 1003Cb 0.13 -2.10 0.13 0.00 0.02 0.00 0.00 46.19 44.37 3bud s LEU 1003CO 0.77 0.23 1.10 -2.16 0.02 0.00 0.00 176.35 176.31 3bud s PRO 1004N -1.93 1.24 -1.37 1.29 0.04 -1.26 -4.22 135.00 128.79 3bud s PRO 1004Ca 0.23 0.59 -0.08 0.00 0.04 0.00 0.00 61.00 61.77 3bud s PRO 1004Cb -0.12 -1.83 0.02 0.00 0.04 0.00 0.00 34.50 32.62 3bud s PRO 1004CO 0.14 -2.19 1.10 0.09 0.04 0.00 0.00 177.00 176.18 3bud n ASN 1005N -3.82 -5.24 -4.74 6.66 4.13 -1.26 -4.77 115.26 106.22 3bud n ASN 1005Ca 0.06 -0.61 -0.41 0.00 1.68 0.00 0.00 54.58 55.30 3bud n ASN 1005Cb 0.57 -4.79 -0.03 0.00 -1.54 0.00 0.00 39.78 34.00 3bud n ASN 1005CO 0.00 0.00 0.00 0.54 0.28 0.00 0.00 177.26 178.08 3bud s VAL 1006N -3.34 2.84 -0.03 2.41 0.11 -1.26 -1.95 120.40 119.18 3bud s VAL 1006Ca 0.49 0.71 0.05 0.00 -2.93 0.00 0.00 61.98 60.30 3bud s VAL 1006Cb -0.22 -3.45 -0.07 0.00 -1.53 0.00 0.00 36.38 31.10 3bud s VAL 1006CO 0.75 0.11 0.11 0.00 -3.33 0.00 0.00 175.10 172.75 3bud n ALA 1007N 2.35 2.21 -3.55 1.54 0.00 0.11 -4.88 120.51 118.30 3bud n ALA 1007Ca 0.06 -0.11 -0.15 0.00 0.00 0.00 0.00 53.44 53.24 3bud n ALA 1007Cb 0.41 -0.16 -0.06 0.00 0.00 0.00 0.00 19.45 19.64 3bud n ALA 1007CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.50 178.00 3bud s ARG 1008N -2.24 0.90 -0.03 0.00 3.52 -1.18 -4.99 118.95 114.92 3bud s ARG 1008Ca -0.01 0.29 -0.01 0.00 -0.13 0.00 0.00 55.73 55.87 3bud s ARG 1008Cb 0.03 0.43 0.03 0.00 -1.56 0.00 0.00 34.95 33.88 3bud s ARG 1008CO 0.19 -0.27 0.04 0.00 -0.81 0.00 0.00 175.30 174.46 3bud s GLU 1010N 1.69 1.27 0.05 0.00 2.02 -0.32 -0.61 118.70 122.79 3bud s GLU 1010Ca -0.01 -0.58 -0.28 0.00 0.02 0.00 0.00 54.97 54.12 3bud s GLU 1010Cb -0.12 -1.23 -0.05 0.00 0.10 0.00 0.00 34.13 32.83 3bud s GLU 1010CO -0.03 0.34 0.91 0.50 0.02 0.00 0.00 175.26 176.99 3bud s ARG 1011N -0.41 4.59 0.32 1.61 3.52 0.33 -0.64 118.95 128.27 3bud s ARG 1011Ca 0.06 1.32 0.07 0.00 -0.13 0.00 0.00 55.73 57.05 3bud s ARG 1011Cb -0.06 -3.41 -0.06 0.00 -1.56 0.00 0.00 34.95 29.86 3bud s ARG 1011CO -0.00 0.13 -0.04 0.95 -0.81 0.00 0.00 175.30 175.52 3bud s THR 1012N 0.40 1.76 0.91 4.11 -4.23 -0.10 0.64 115.64 119.13 3bud s THR 1012Ca 0.46 -2.11 -0.13 0.00 -1.18 0.00 0.00 61.69 58.73 3bud s THR 1012Cb -0.22 -2.61 0.03 0.00 1.34 0.00 0.00 72.50 71.04 3bud s THR 1012CO 0.27 -0.20 0.50 0.35 -0.54 0.00 0.00 174.62 175.00 3bud n THR 1013N -0.70 0.38 0.29 3.99 -2.24 -0.65 -3.81 114.28 111.56 3bud n THR 1013Ca -0.05 -0.22 0.14 0.00 -2.27 0.00 0.00 64.05 61.66 3bud n THR 1013Cb 0.64 -0.68 0.66 0.00 -2.10 0.00 0.00 70.33 68.85 3bud n THR 1013CO 0.00 0.00 0.00 -0.07 -0.57 0.00 0.00 175.07 174.43 3bud h LEU 1014N -1.36 0.00 -0.60 3.22 3.38 -1.72 0.43 115.31 118.66 3bud h LEU 1014Ca -0.44 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.53 3bud h LEU 1014Cb 1.29 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.04 3bud h LEU 1014CO 0.36 0.00 -0.16 0.35 0.09 0.00 0.00 178.44 179.08 3bud n THR 1015N -2.51 0.00 -0.88 0.22 -2.24 -1.26 -4.94 114.28 102.66 3bud n THR 1015Ca -0.00 -0.15 0.00 0.00 -2.27 0.00 0.00 64.05 61.63 3bud n THR 1015Cb 0.16 0.36 0.00 0.00 -2.10 0.00 0.00 70.33 68.74 3bud n THR 1015CO 0.00 0.00 0.00 0.49 -0.57 0.00 0.00 175.07 174.99 3bud n PHE 1016N -0.44 0.00 0.55 4.78 3.72 0.14 -4.90 117.46 121.31 3bud n PHE 1016Ca 0.15 0.00 0.12 0.00 -0.05 0.00 0.00 57.45 57.67 3bud n PHE 1016Cb 0.34 -0.86 0.27 0.00 -0.94 0.00 0.00 39.48 38.28 3bud n PHE 1016CO 0.00 0.00 0.00 -0.07 -0.05 0.00 0.00 176.76 176.64 3bud h LEU 1017N 0.00 0.00 -7.71 4.37 3.38 -1.92 -3.45 115.31 109.97 3bud h LEU 1017Ca 0.00 -0.10 -0.36 0.00 0.09 0.00 0.00 57.88 57.51 3bud h LEU 1017Cb 0.25 0.00 -0.33 0.00 0.09 0.00 0.00 40.66 40.68 3bud h LEU 1017CO 0.00 0.05 -0.76 -1.58 0.09 0.00 0.00 178.44 176.24 3bud s GLN 1018N -3.15 0.49 -0.04 1.13 0.74 -1.26 -5.02 119.66 112.55 3bud s GLN 1018Ca 0.08 -0.04 -0.30 0.00 0.05 0.00 0.00 55.36 55.15 3bud s GLN 1018Cb 0.12 -0.57 -0.03 0.00 1.10 0.00 0.00 33.01 33.63 3bud s GLN 1018CO 0.67 -0.06 1.10 -0.80 -0.55 0.00 0.00 175.29 175.64 3bud s ASN 1019N 0.73 7.18 -0.12 6.67 0.01 -1.26 -1.63 114.94 126.51 3bud s ASN 1019Ca -0.08 1.72 0.12 0.00 -0.71 0.00 0.00 52.86 53.91 3bud s ASN 1019Cb -0.11 -2.56 -0.16 0.00 0.41 0.00 0.00 41.25 38.82 3bud s ASN 1019CO -0.01 -0.46 0.05 0.18 -1.51 0.00 0.00 177.10 175.36 3bud n LEU 1020N 4.69 0.00 -3.68 0.60 4.77 0.21 -4.95 117.00 118.63 3bud n LEU 1020Ca 0.09 0.00 -0.11 0.00 -0.03 0.00 0.00 56.01 55.96 3bud n LEU 1020Cb 0.48 0.31 -0.09 0.00 -2.33 0.00 0.00 43.42 41.78 3bud n LEU 1020CO 0.54 0.31 0.17 -0.70 -1.33 0.00 0.00 177.39 176.37 3bud s GLU 1021N -2.33 0.53 -0.25 3.23 2.12 -0.93 -4.96 118.70 116.11 3bud s GLU 1021Ca -0.06 0.87 -0.16 0.00 0.36 0.00 0.00 54.97 55.98 3bud s GLU 1021Cb 0.04 0.11 -0.04 0.00 0.26 0.00 0.00 34.13 34.50 3bud s GLU 1021CO 0.53 -0.13 0.41 -1.58 -0.54 0.00 0.00 175.26 173.95 3bud s HIS 1022N 1.11 3.29 -0.20 5.30 5.65 -1.26 -0.51 115.29 128.66 3bud s HIS 1022Ca -0.07 0.51 -0.15 0.00 0.25 0.00 0.00 55.06 55.60 3bud s HIS 1022Cb -0.06 -2.59 -0.04 0.00 -1.18 0.00 0.00 32.58 28.71 3bud s HIS 1022CO -0.10 -0.18 0.37 -0.51 -0.65 0.00 0.00 174.74 173.67 3bud s LEU 1023N 1.90 4.16 0.18 8.88 1.43 0.22 -5.00 118.68 130.46 3bud s LEU 1023Ca 0.17 0.47 -0.33 0.00 -1.03 0.00 0.00 54.13 53.42 3bud s LEU 1023Cb -0.15 -2.46 -0.13 0.00 0.03 0.00 0.00 46.19 43.48 3bud s LEU 1023CO 0.09 -0.05 1.68 0.47 0.23 0.00 0.00 176.35 178.77 3bud n ASP 1024N 4.39 3.66 -0.03 2.29 8.00 -1.26 -2.00 116.55 131.59 3bud n ASP 1024Ca -0.09 1.06 -0.00 0.00 0.71 0.00 0.00 54.79 56.47 3bud n ASP 1024Cb 0.51 -1.51 -0.00 0.00 -0.02 0.00 0.00 41.12 40.10 3bud n ASP 1024CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3bud n GLY 1025N 3.79 0.29 3.46 0.44 0.00 -1.26 -2.67 105.19 109.24 3bud n GLY 1025Ca 0.17 -0.02 -0.25 0.00 0.00 0.00 0.00 46.02 45.91 3bud n GLY 1025CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 3bud n MET 1026N -1.08 -5.29 -3.99 1.61 2.81 -0.85 -4.97 117.12 105.37 3bud n MET 1026Ca -0.00 0.71 -0.35 0.00 -1.81 0.00 0.00 57.70 56.25 3bud n MET 1026Cb 0.25 -5.58 -0.14 0.00 -0.71 0.00 0.00 33.22 27.04 3bud n MET 1026CO 0.00 0.00 0.00 0.08 1.51 0.00 0.00 175.97 177.56 3bud s VAL 1027N -3.18 3.15 -0.22 2.03 1.01 -1.09 -4.56 120.40 117.54 3bud s VAL 1027Ca 0.48 -0.57 -0.27 0.00 0.00 0.00 0.00 61.98 61.62 3bud s VAL 1027Cb -0.23 -2.42 0.00 0.00 0.00 0.00 0.00 36.38 33.73 3bud s VAL 1027CO 0.60 0.45 0.96 0.00 0.00 0.00 0.00 175.10 177.10 3bud s ALA 1028N 1.38 3.63 0.64 5.51 0.00 -1.26 -4.70 121.76 126.97 3bud s ALA 1028Ca 0.05 0.10 -0.16 0.00 0.00 0.00 0.00 51.96 51.94 3bud s ALA 1028Cb -0.14 -3.43 -0.01 0.00 0.00 0.00 0.00 23.12 19.54 3bud s ALA 1028CO -0.04 -0.93 1.14 -2.14 0.00 0.00 0.00 175.76 173.78 3bud s PRO 1029N 2.89 2.82 0.57 0.00 0.02 -1.26 -4.60 135.00 135.43 3bud s PRO 1029Ca 0.41 1.53 -0.14 0.00 0.02 0.00 0.00 61.00 62.83 3bud s PRO 1029Cb -0.16 -1.94 -0.05 0.00 0.02 0.00 0.00 34.50 32.37 3bud s PRO 1029CO 0.08 -1.26 1.01 -1.21 -0.33 0.00 0.00 177.00 175.29 3bud s GLU 1030N -3.84 3.70 0.46 5.54 2.02 -1.26 -5.01 118.70 120.31 3bud s GLU 1030Ca 0.70 0.90 0.00 0.00 0.02 0.00 0.00 54.97 56.59 3bud s GLU 1030Cb -0.23 -2.10 -0.00 0.00 0.10 0.00 0.00 34.13 31.90 3bud s GLU 1030CO 0.38 -0.48 0.69 0.14 0.02 0.00 0.00 175.26 176.01 3bud s VAL 1031N -2.85 3.90 0.69 2.63 -7.23 -1.26 -5.09 120.40 111.19 3bud s VAL 1031Ca 0.58 -0.49 -0.11 0.00 -1.81 0.00 0.00 61.98 60.15 3bud s VAL 1031Cb -0.11 -3.45 0.01 0.00 0.56 0.00 0.00 36.38 33.39 3bud s VAL 1031CO 0.42 -0.32 1.06 0.00 -0.31 0.00 0.00 175.10 175.95 3bud n PRO 1033N -3.11 2.29 -0.93 0.00 -0.02 -1.26 -1.51 135.00 130.46 3bud n PRO 1033Ca 0.07 0.81 0.00 0.00 -2.02 0.00 0.00 63.50 62.37 3bud n PRO 1033Cb 0.54 -2.52 0.00 0.00 -0.02 0.00 0.00 33.50 31.50 3bud n PRO 1033CO 0.00 0.00 0.00 -1.33 1.98 0.00 0.00 175.50 176.15 3bud n MET 1034N 2.07 -0.52 -3.98 -0.52 2.81 0.20 -4.92 117.12 112.27 3bud n MET 1034Ca 0.10 0.13 -0.24 0.00 -1.81 0.00 0.00 57.70 55.88 3bud n MET 1034Cb 0.33 -3.63 -0.03 0.00 -0.71 0.00 0.00 33.22 29.19 3bud n MET 1034CO 0.00 0.00 0.00 -1.21 1.51 0.00 0.00 175.97 176.27 3bud s GLU 1035N -0.66 3.35 -0.04 0.03 0.41 -0.57 -4.94 118.70 116.28 3bud s GLU 1035Ca 0.00 -0.72 0.02 0.00 -0.41 0.00 0.00 54.97 53.86 3bud s GLU 1035Cb 0.00 -2.88 0.01 0.00 -1.78 0.00 0.00 34.13 29.49 3bud s GLU 1035CO 0.00 0.48 -0.06 0.99 -0.49 0.00 0.00 175.26 176.17 3bud s THR 1036N -1.86 0.63 0.11 3.63 2.01 -1.26 -1.64 115.64 117.25 3bud s THR 1036Ca 0.34 -0.22 0.03 0.00 0.31 0.00 0.00 61.69 62.15 3bud s THR 1036Cb -0.10 -0.61 -0.04 0.00 0.01 0.00 0.00 72.50 71.76 3bud s THR 1036CO 0.28 0.23 -0.09 0.00 -0.69 0.00 0.00 174.62 174.35 3bud s ALA 1037N 0.61 1.14 0.05 7.40 0.00 -0.36 -4.99 121.76 125.61 3bud s ALA 1037Ca -0.09 -1.33 0.08 0.00 0.00 0.00 0.00 51.96 50.63 3bud s ALA 1037Cb -0.12 0.09 -0.03 0.00 0.00 0.00 0.00 23.12 23.06 3bud s ALA 1037CO 0.01 -0.13 -0.24 0.00 0.00 0.00 0.00 175.76 175.39 3bud s ALA 1038N -3.15 2.03 0.02 0.00 0.00 -1.25 -0.28 121.76 119.13 3bud s ALA 1038Ca 0.11 -1.19 0.02 0.00 0.00 0.00 0.00 51.96 50.90 3bud s ALA 1038Cb 0.02 -0.41 -0.02 0.00 0.00 0.00 0.00 23.12 22.71 3bud s ALA 1038CO -0.02 0.47 -0.07 0.71 0.00 0.00 0.00 175.76 176.85 3bud s TYR 1039N -0.82 0.62 -0.11 0.00 2.02 -0.11 -0.92 117.35 118.02 3bud s TYR 1039Ca 0.10 -0.34 0.01 0.00 -0.37 0.00 0.00 57.07 56.46 3bud s TYR 1039Cb -0.09 -0.38 0.02 0.00 -0.40 0.00 0.00 41.96 41.11 3bud s TYR 1039CO 0.02 -0.05 -0.11 0.08 -1.57 0.00 0.00 175.55 173.92 3bud s VAL 1040N -0.89 1.25 -0.13 0.71 1.01 0.19 -0.21 120.40 122.33 3bud s VAL 1040Ca -0.05 -0.47 -0.07 0.00 0.00 0.00 0.00 61.98 61.39 3bud s VAL 1040Cb -0.07 -1.19 -0.04 0.00 0.00 0.00 0.00 36.38 35.08 3bud s VAL 1040CO 0.00 0.40 0.12 -0.94 0.00 0.00 0.00 175.10 174.68 3bud s SER 1041N 1.27 6.22 -0.07 3.32 1.04 -0.04 -1.18 113.70 124.26 3bud s SER 1041Ca -0.02 0.39 0.01 0.00 0.48 0.00 0.00 55.95 56.80 3bud s SER 1041Cb -0.14 -2.01 -0.03 0.00 0.10 0.00 0.00 66.02 63.94 3bud s SER 1041CO -0.04 0.36 -0.08 -0.44 0.98 0.00 0.00 173.24 174.02 3bud s SER 1042N -0.76 4.56 -0.05 7.02 0.01 0.36 -1.08 113.70 123.78 3bud s SER 1042Ca 0.13 -0.06 0.02 0.00 1.31 0.00 0.00 55.95 57.36 3bud s SER 1042Cb -0.12 -1.18 0.01 0.00 0.21 0.00 0.00 66.02 64.94 3bud s SER 1042CO 0.03 0.34 -0.10 -1.00 0.41 0.00 0.00 173.24 172.92 3bud s HIS 1043N -0.69 1.13 -0.86 2.43 3.76 0.79 0.06 115.29 121.92 3bud s HIS 1043Ca 0.10 -0.35 0.25 0.00 -0.15 0.00 0.00 55.06 54.91 3bud s HIS 1043Cb -0.11 -0.85 0.57 0.00 1.11 0.00 0.00 32.58 33.30 3bud s HIS 1043CO 0.02 -0.19 1.47 -1.13 -0.85 0.00 0.00 174.74 174.06 3bud n SER 1044N 3.66 0.51 0.00 1.40 3.41 -0.82 -1.93 113.62 119.84 3bud n SER 1044Ca -0.22 0.03 0.00 0.00 -0.26 0.00 0.00 58.87 58.43 3bud n SER 1044Cb 0.52 0.06 0.00 0.00 -0.26 0.00 0.00 64.21 64.53 3bud n SER 1044CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68