#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1uf3 h ARG 3 N 0.00 0.00 -4.86 5.56 0.11 -2.00 -3.42 114.38 109.77 1uf3 h ARG 3 Ca 0.00 0.00 -0.59 0.00 0.10 0.00 0.00 59.98 59.49 1uf3 h ARG 3 Cb 0.00 0.00 -0.34 0.00 1.11 0.00 0.00 29.97 30.74 1uf3 h ARG 3 CO 0.00 0.43 -0.84 0.99 0.10 0.00 0.00 179.97 180.64 1uf3 s THR 4 N -3.51 1.54 0.20 0.08 2.01 -1.26 -2.81 115.64 111.89 1uf3 s THR 4 Ca 0.00 -0.70 -0.32 0.00 0.31 0.00 0.00 61.69 60.99 1uf3 s THR 4 Cb 0.11 -1.37 -0.11 0.00 0.01 0.00 0.00 72.50 71.13 1uf3 s THR 4 CO 0.70 0.44 1.66 -0.69 -0.69 0.00 0.00 174.62 176.05 1uf3 s VAL 5 N 0.64 2.21 0.00 3.82 1.01 -0.56 -4.87 120.40 122.65 1uf3 s VAL 5 Ca -0.14 0.15 0.00 0.00 0.00 0.00 0.00 61.98 61.99 1uf3 s VAL 5 Cb -0.16 -3.10 0.00 0.00 0.00 0.00 0.00 36.38 33.12 1uf3 s VAL 5 CO 0.04 0.01 0.00 -1.14 0.00 0.00 0.00 175.10 174.01 1uf3 n ARG 6 N 3.81 0.04 -3.92 2.72 0.63 -1.26 -4.90 116.66 113.77 1uf3 n ARG 6 Ca 0.15 0.00 -0.35 0.00 -0.92 0.00 0.00 57.85 56.72 1uf3 n ARG 6 Cb 0.36 -0.87 -0.13 0.00 0.45 0.00 0.00 32.46 32.27 1uf3 n ARG 6 CO 0.00 0.00 0.00 0.71 -2.51 0.00 0.00 177.63 175.83 1uf3 s TYR 7 N -1.75 3.01 -0.19 -0.14 1.51 -1.26 -0.46 117.35 118.08 1uf3 s TYR 7 Ca 0.00 -0.68 -0.00 0.00 -1.01 0.00 0.00 57.07 55.38 1uf3 s TYR 7 Cb 0.00 -2.13 0.01 0.00 -0.11 0.00 0.00 41.96 39.73 1uf3 s TYR 7 CO 0.00 -0.42 -0.16 0.42 -1.11 0.00 0.00 175.55 174.27 1uf3 s ILE 8 N 1.39 2.36 -0.21 2.71 1.01 -0.79 0.76 121.20 128.43 1uf3 s ILE 8 Ca 0.05 -0.84 -0.25 0.00 0.00 0.00 0.00 60.65 59.61 1uf3 s ILE 8 Cb -0.15 -2.01 -0.01 0.00 0.01 0.00 0.00 42.46 40.30 1uf3 s ILE 8 CO -0.00 0.51 0.82 -0.22 0.00 0.00 0.00 174.94 176.05 1uf3 s LEU 9 N 1.32 4.12 0.06 2.97 2.96 0.12 -0.19 118.68 130.04 1uf3 s LEU 9 Ca 0.05 1.08 0.03 0.00 -0.22 0.00 0.00 54.13 55.06 1uf3 s LEU 9 Cb -0.13 -3.19 -0.03 0.00 0.50 0.00 0.00 46.19 43.34 1uf3 s LEU 9 CO -0.11 -0.46 -0.08 0.00 -1.32 0.00 0.00 176.35 174.38 1uf3 s ALA 10 N 2.52 0.75 0.27 5.97 0.00 0.13 -1.50 121.76 129.89 1uf3 s ALA 10 Ca 0.36 -0.93 -0.21 0.00 0.00 0.00 0.00 51.96 51.18 1uf3 s ALA 10 Cb -0.16 0.05 0.05 0.00 0.00 0.00 0.00 23.12 23.06 1uf3 s ALA 10 CO 0.09 -0.04 0.83 -0.08 0.00 0.00 0.00 175.76 176.56 1uf3 s THR 11 N -1.85 0.00 0.16 0.00 -1.32 -1.00 -1.16 115.64 110.47 1uf3 s THR 11 Ca -0.04 -0.88 -0.09 0.00 -1.21 0.00 0.00 61.69 59.47 1uf3 s THR 11 Cb -0.07 -2.33 -0.01 0.00 -1.51 0.00 0.00 72.50 68.58 1uf3 s THR 11 CO -0.00 0.00 0.29 -0.94 -2.21 0.00 0.00 174.62 171.76 1uf3 s SER 12 N -3.02 0.03 -1.29 8.08 1.04 -0.33 -1.86 113.70 116.35 1uf3 s SER 12 Ca 0.14 -0.86 -0.18 0.00 0.48 0.00 0.00 55.95 55.53 1uf3 s SER 12 Cb -0.04 0.44 0.01 0.00 0.10 0.00 0.00 66.02 66.53 1uf3 s SER 12 CO 0.07 -0.90 0.55 -3.20 0.98 0.00 0.00 173.24 170.75 1uf3 n ASN 13 N -0.22 -2.86 0.00 7.02 5.15 0.54 0.08 115.26 124.97 1uf3 n ASN 13 Ca -0.07 -1.15 0.00 0.00 -0.60 0.00 0.00 54.58 52.75 1uf3 n ASN 13 Cb 0.63 -2.46 0.00 0.00 -0.53 0.00 0.00 39.78 37.41 1uf3 n ASN 13 CO 0.00 0.00 0.00 -0.81 1.40 0.00 0.00 177.26 177.85 1uf3 n PRO 14 N -4.59 0.00 0.00 1.20 -0.04 -0.93 -2.77 135.00 127.87 1uf3 n PRO 14 Ca -0.18 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.28 1uf3 n PRO 14 Cb 0.62 -0.08 0.00 0.00 -0.04 0.00 0.00 33.50 34.00 1uf3 n PRO 14 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1uf3 n GLY 16 N 1.43 0.00 3.57 0.55 0.00 -0.03 -4.15 105.19 106.57 1uf3 n GLY 16 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 1uf3 n GLY 16 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1uf3 s ASP 17 N 0.00 5.88 0.59 1.61 -1.08 -1.26 -4.78 116.67 117.62 1uf3 s ASP 17 Ca 0.00 -1.81 0.32 0.00 -0.52 0.00 0.00 52.55 50.54 1uf3 s ASP 17 Cb 0.00 -2.58 1.82 0.00 -1.46 0.00 0.00 42.92 40.70 1uf3 s ASP 17 CO 0.00 -2.15 2.23 -0.07 0.52 0.00 0.00 175.17 175.70 1uf3 h LEU 18 N 15.26 0.00 -0.08 -1.34 3.38 -1.96 -2.28 115.31 128.29 1uf3 h LEU 18 Ca 0.29 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 58.20 1uf3 h LEU 18 Cb 0.93 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.68 1uf3 h LEU 18 CO 1.33 0.03 -0.17 -0.08 0.09 0.00 0.00 178.44 179.64 1uf3 h GLU 19 N 0.00 0.26 -0.35 1.13 4.81 -1.99 -1.32 114.58 117.12 1uf3 h GLU 19 Ca -0.00 -0.17 -0.07 0.00 -0.13 0.00 0.00 59.36 58.99 1uf3 h GLU 19 Cb 0.09 0.02 -0.02 0.00 0.63 0.00 0.00 28.75 29.48 1uf3 h GLU 19 CO 0.00 0.77 -0.06 0.00 -0.73 0.00 0.00 179.01 179.00 1uf3 h ALA 20 N 0.49 1.25 -0.21 2.92 0.00 -1.85 -2.52 119.26 119.34 1uf3 h ALA 20 Ca 0.00 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 1uf3 h ALA 20 Cb 0.77 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.39 1uf3 h ALA 20 CO 0.04 0.50 0.10 1.25 0.00 0.00 0.00 179.25 181.13 1uf3 h LEU 21 N 0.54 0.27 -1.10 0.00 7.12 -1.33 -0.18 115.31 120.63 1uf3 h LEU 21 Ca 0.11 -0.12 0.04 0.00 0.13 0.00 0.00 57.88 58.03 1uf3 h LEU 21 Cb 0.43 -0.07 -0.05 0.00 -0.53 0.00 0.00 40.66 40.44 1uf3 h LEU 21 CO 0.02 0.32 0.61 -0.33 -0.13 0.00 0.00 178.44 178.93 1uf3 h GLU 22 N 0.20 1.12 -0.24 1.25 5.08 -0.88 0.24 114.58 121.36 1uf3 h GLU 22 Ca 0.07 -0.07 -0.14 0.00 -1.00 0.00 0.00 59.36 58.23 1uf3 h GLU 22 Cb 0.12 -0.25 -0.01 0.00 0.50 0.00 0.00 28.75 29.11 1uf3 h GLU 22 CO -0.01 0.74 -0.42 0.87 -1.00 0.00 0.00 179.01 179.20 1uf3 h LYS 23 N 1.16 0.56 0.31 2.33 1.57 -1.15 0.16 116.57 121.50 1uf3 h LYS 23 Ca 0.37 -0.29 -0.01 0.00 -1.87 0.00 0.00 60.65 58.85 1uf3 h LYS 23 Cb 0.04 0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.36 1uf3 h LYS 23 CO -0.12 0.88 -0.15 0.35 -0.57 0.00 0.00 179.45 179.85 1uf3 h PHE 24 N 0.46 -0.38 -0.16 -1.35 3.57 0.12 -1.47 116.94 117.74 1uf3 h PHE 24 Ca 0.04 -0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.52 1uf3 h PHE 24 Cb 0.92 0.13 -0.01 0.00 2.79 0.00 0.00 35.95 39.78 1uf3 h PHE 24 CO 0.04 -0.22 0.06 0.28 -2.23 0.00 0.00 178.31 176.23 1uf3 h VAL 25 N -0.43 1.17 -0.07 1.41 2.07 -0.89 -2.17 116.25 117.34 1uf3 h VAL 25 Ca -0.04 -0.52 0.01 0.00 0.82 0.00 0.00 66.70 66.97 1uf3 h VAL 25 Cb 0.33 1.21 -0.00 0.00 -1.52 0.00 0.00 31.29 31.30 1uf3 h VAL 25 CO 0.07 0.16 0.05 0.50 0.02 0.00 0.00 177.57 178.37 1uf3 h LYS 26 N 0.10 0.06 0.00 1.57 3.11 -0.67 -2.23 116.57 118.51 1uf3 h LYS 26 Ca 0.05 -0.00 -0.09 0.00 -2.81 0.00 0.00 60.65 57.80 1uf3 h LYS 26 Cb 0.20 -0.01 -0.01 0.00 -1.00 0.00 0.00 32.23 31.40 1uf3 h LYS 26 CO -0.00 0.04 -0.43 1.25 -2.81 0.00 0.00 179.45 177.49 1uf3 h LEU 27 N 0.06 0.00 -0.43 5.20 6.46 -0.99 -3.39 115.31 122.21 1uf3 h LEU 27 Ca 0.03 0.00 0.09 0.00 -0.12 0.00 0.00 57.88 57.88 1uf3 h LEU 27 Cb 0.04 0.00 -0.09 0.00 -0.73 0.00 0.00 40.66 39.88 1uf3 h LEU 27 CO -0.00 0.40 -0.16 0.00 -0.62 0.00 0.00 178.44 178.05 1uf3 h ALA 28 N 1.60 0.19 -0.96 1.25 0.00 -0.75 -2.48 119.26 118.11 1uf3 h ALA 28 Ca -0.01 0.16 0.18 0.00 0.00 0.00 0.00 54.91 55.24 1uf3 h ALA 28 Cb 1.31 0.43 -0.09 0.00 0.00 0.00 0.00 17.79 19.44 1uf3 h ALA 28 CO 0.05 -0.51 0.61 -1.35 0.00 0.00 0.00 179.25 178.05 1uf3 h PRO 29 N -0.07 0.66 0.00 0.00 0.11 -1.76 -1.13 132.00 129.81 1uf3 h PRO 29 Ca 0.21 -0.04 -0.08 0.00 0.11 0.00 0.00 66.00 66.20 1uf3 h PRO 29 Cb 0.39 -0.15 -0.01 0.00 0.11 0.00 0.00 31.00 31.34 1uf3 h PRO 29 CO -0.48 0.44 -0.39 -0.44 -0.21 0.00 0.00 178.00 176.91 1uf3 h ASP 30 N 0.68 0.00 0.96 -2.05 3.32 -1.72 -2.94 116.42 114.67 1uf3 h ASP 30 Ca 0.52 0.00 -0.09 0.00 0.02 0.00 0.00 57.03 57.48 1uf3 h ASP 30 Cb 0.90 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.44 1uf3 h ASP 30 CO -0.28 0.39 -0.43 0.71 -1.72 0.00 0.00 179.24 177.92 1uf3 h THR 31 N 0.00 0.92 -1.09 0.35 1.35 -1.10 -3.47 112.91 109.87 1uf3 h THR 31 Ca -0.00 -1.73 -0.06 0.00 -0.55 0.00 0.00 66.41 64.06 1uf3 h THR 31 Cb 0.91 2.06 0.01 0.00 -1.73 0.00 0.00 68.15 69.40 1uf3 h THR 31 CO 0.05 0.42 -0.10 0.61 -0.25 0.00 0.00 175.52 176.25 1uf3 n GLY 32 N 0.45 0.47 3.77 5.82 0.00 -1.11 -5.01 105.19 109.59 1uf3 n GLY 32 Ca 0.00 -0.65 -0.38 0.00 0.00 0.00 0.00 46.02 45.00 1uf3 n GLY 32 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1uf3 s ALA 33 N -2.59 3.16 -0.16 4.61 0.00 -1.25 -4.77 121.76 120.76 1uf3 s ALA 33 Ca 0.04 0.81 0.20 0.00 0.00 0.00 0.00 51.96 53.01 1uf3 s ALA 33 Cb -0.02 -3.31 -0.12 0.00 0.00 0.00 0.00 23.12 19.67 1uf3 s ALA 33 CO 0.06 -0.29 0.81 -0.25 0.00 0.00 0.00 175.76 176.09 1uf3 n ASP 34 N 0.21 0.69 -3.74 0.00 8.00 0.23 -4.99 116.55 116.96 1uf3 n ASP 34 Ca 0.04 0.29 -0.07 0.00 0.71 0.00 0.00 54.79 55.75 1uf3 n ASP 34 Cb 0.48 0.55 -0.02 0.00 -0.02 0.00 0.00 41.12 42.11 1uf3 n ASP 34 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1uf3 s ALA 35 N -3.14 -1.43 -0.03 2.24 0.00 -1.11 -4.37 121.76 113.92 1uf3 s ALA 35 Ca -0.03 0.02 0.04 0.00 0.00 0.00 0.00 51.96 51.99 1uf3 s ALA 35 Cb 0.10 0.77 -0.00 0.00 0.00 0.00 0.00 23.12 23.99 1uf3 s ALA 35 CO 0.82 -0.97 -0.15 0.42 0.00 0.00 0.00 175.76 175.88 1uf3 s ILE 36 N -3.68 1.22 -0.12 0.00 1.01 -0.45 -0.70 121.20 118.48 1uf3 s ILE 36 Ca 0.09 -0.61 0.01 0.00 0.00 0.00 0.00 60.65 60.15 1uf3 s ILE 36 Cb -0.04 -1.05 0.02 0.00 0.01 0.00 0.00 42.46 41.40 1uf3 s ILE 36 CO 0.01 0.36 -0.16 0.00 0.00 0.00 0.00 174.94 175.15 1uf3 s ALA 37 N 0.03 1.78 -0.08 9.38 0.00 -0.56 -1.50 121.76 130.79 1uf3 s ALA 37 Ca -0.02 -0.80 0.02 0.00 0.00 0.00 0.00 51.96 51.15 1uf3 s ALA 37 Cb -0.10 -0.90 0.01 0.00 0.00 0.00 0.00 23.12 22.14 1uf3 s ALA 37 CO 0.01 -0.14 -0.13 -1.17 0.00 0.00 0.00 175.76 174.34 1uf3 s LEU 38 N 1.08 1.61 -0.11 0.00 0.20 -0.40 -2.37 118.68 118.70 1uf3 s LEU 38 Ca -0.04 -0.34 -0.03 0.00 0.69 0.00 0.00 54.13 54.41 1uf3 s LEU 38 Cb -0.14 -0.92 -0.03 0.00 -0.43 0.00 0.00 46.19 44.66 1uf3 s LEU 38 CO -0.04 0.01 0.02 -0.63 -0.29 0.00 0.00 176.35 175.42 1uf3 s ILE 39 N 0.89 4.44 0.58 6.68 1.01 -0.78 -2.62 121.20 131.41 1uf3 s ILE 39 Ca -0.10 -0.19 -0.10 0.00 0.00 0.00 0.00 60.65 60.27 1uf3 s ILE 39 Cb -0.15 -2.90 0.15 0.00 0.01 0.00 0.00 42.46 39.57 1uf3 s ILE 39 CO 0.01 0.58 0.34 0.61 0.00 0.00 0.00 174.94 176.48 1uf3 n GLY 40 N 2.40 -3.68 3.77 6.18 0.00 0.19 -0.34 105.19 113.71 1uf3 n GLY 40 Ca -0.18 -1.20 -0.40 0.00 0.00 0.00 0.00 46.02 44.24 1uf3 n GLY 40 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1uf3 s ASN 41 N -2.39 6.68 0.00 1.61 0.01 -1.26 -1.37 114.94 118.22 1uf3 s ASN 41 Ca 0.26 2.51 0.28 0.00 -0.71 0.00 0.00 52.86 55.19 1uf3 s ASN 41 Cb -0.05 -2.63 1.05 0.00 0.41 0.00 0.00 41.25 40.03 1uf3 s ASN 41 CO 0.22 -0.58 1.75 0.18 -1.51 0.00 0.00 177.10 177.16 1uf3 n LEU 42 N 0.50 0.51 -4.86 0.60 4.32 -1.26 -2.18 117.00 114.62 1uf3 n LEU 42 Ca 0.02 0.02 -0.23 0.00 -0.02 0.00 0.00 56.01 55.80 1uf3 n LEU 42 Cb 0.44 -0.22 -0.04 0.00 -1.62 0.00 0.00 43.42 41.98 1uf3 n LEU 42 CO 0.55 0.10 -0.14 -2.84 -1.22 0.00 0.00 177.39 173.84 1uf3 s PRO 44 N -2.61 3.07 0.46 3.23 0.02 -1.26 -0.85 135.00 137.07 1uf3 s PRO 44 Ca 0.24 -0.92 0.23 0.00 0.02 0.00 0.00 61.00 60.56 1uf3 s PRO 44 Cb 0.19 -2.68 1.23 0.00 0.02 0.00 0.00 34.50 33.27 1uf3 s PRO 44 CO 0.52 0.43 1.87 -0.22 -0.33 0.00 0.00 177.00 179.28 1uf3 h LYS 45 N 1.63 0.24 0.00 5.54 3.64 -1.89 -1.72 116.57 124.01 1uf3 h LYS 45 Ca -0.49 -0.01 -0.03 0.00 -1.27 0.00 0.00 60.65 58.84 1uf3 h LYS 45 Cb 1.23 -0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 32.99 1uf3 h LYS 45 CO 0.62 0.16 -0.15 0.00 -2.27 0.00 0.00 179.45 177.81 1uf3 h ALA 46 N 1.60 1.01 -2.56 5.00 0.00 -1.89 -3.45 119.26 118.97 1uf3 h ALA 46 Ca 0.44 -0.14 -0.54 0.00 0.00 0.00 0.00 54.91 54.68 1uf3 h ALA 46 Cb 1.34 -0.02 0.19 0.00 0.00 0.00 0.00 17.79 19.29 1uf3 h ALA 46 CO -0.11 0.19 0.21 0.00 0.00 0.00 0.00 179.25 179.54 1uf3 n ALA 47 N -2.18 -0.33 -4.05 0.00 0.00 -0.65 -5.04 120.51 108.27 1uf3 n ALA 47 Ca 0.00 -0.34 -0.11 0.00 0.00 0.00 0.00 53.44 52.99 1uf3 n ALA 47 Cb 0.40 -2.18 -0.03 0.00 0.00 0.00 0.00 19.45 17.64 1uf3 n ALA 47 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1uf3 n LYS 48 N -2.97 1.17 -0.25 0.00 5.02 -1.26 -4.95 118.16 114.93 1uf3 n LYS 48 Ca 0.13 -1.29 -0.11 0.00 -2.02 0.00 0.00 58.31 55.02 1uf3 n LYS 48 Cb 0.51 0.52 -0.09 0.00 -0.02 0.00 0.00 35.03 35.95 1uf3 n LYS 48 CO 0.00 0.00 0.00 0.77 -0.52 0.00 0.00 177.40 177.65 1uf3 h SER 49 N 0.52 -1.77 -1.12 4.39 0.02 -1.96 -0.24 113.55 113.38 1uf3 h SER 49 Ca -0.13 0.25 0.31 0.00 -0.84 0.00 0.00 61.79 61.38 1uf3 h SER 49 Cb 0.45 0.76 -0.08 0.00 0.14 0.00 0.00 62.40 63.66 1uf3 h SER 49 CO 0.22 -0.27 0.75 0.08 -1.14 0.00 0.00 176.83 176.46 1uf3 h ARG 50 N -0.17 0.23 -0.46 3.45 0.11 -1.97 0.60 114.38 116.18 1uf3 h ARG 50 Ca 0.10 -0.01 -0.14 0.00 0.10 0.00 0.00 59.98 60.03 1uf3 h ARG 50 Cb 0.44 -0.05 -0.01 0.00 1.11 0.00 0.00 29.97 31.45 1uf3 h ARG 50 CO -0.68 0.15 -0.25 -0.44 0.10 0.00 0.00 179.97 178.85 1uf3 h ASP 51 N 0.24 1.00 -0.02 0.08 3.32 -1.44 -2.17 116.42 117.43 1uf3 h ASP 51 Ca 0.62 -0.40 -0.12 0.00 0.02 0.00 0.00 57.03 57.15 1uf3 h ASP 51 Cb 1.88 -0.28 -0.01 0.00 0.22 0.00 0.00 39.33 41.14 1uf3 h ASP 51 CO -0.22 1.19 -0.34 1.88 -1.72 0.00 0.00 179.24 180.02 1uf3 h TYR 52 N 0.83 0.58 -0.36 4.55 -1.99 0.38 -1.88 116.97 119.08 1uf3 h TYR 52 Ca 0.10 -0.15 -0.01 0.00 2.00 0.00 0.00 58.73 60.67 1uf3 h TYR 52 Cb 0.83 -0.13 -0.02 0.00 2.00 0.00 0.00 36.73 39.41 1uf3 h TYR 52 CO 0.05 0.78 0.18 0.00 -0.00 0.00 0.00 178.16 179.18 1uf3 h ALA 53 N 1.20 0.47 -0.47 3.88 0.00 -0.80 -0.76 119.26 122.79 1uf3 h ALA 53 Ca 0.05 -0.10 -0.07 0.00 0.00 0.00 0.00 54.91 54.79 1uf3 h ALA 53 Cb 0.80 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.43 1uf3 h ALA 53 CO 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 179.25 179.33 1uf3 h ALA 54 N 1.03 1.11 0.07 0.00 0.00 -1.24 -0.74 119.26 119.48 1uf3 h ALA 54 Ca 0.13 -0.27 -0.00 0.00 0.00 0.00 0.00 54.91 54.77 1uf3 h ALA 54 Cb 0.11 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1uf3 h ALA 54 CO -0.02 0.57 -0.03 0.35 0.00 0.00 0.00 179.25 180.12 1uf3 h PHE 55 N 0.73 -0.08 -0.54 0.00 3.57 -1.03 -2.53 116.94 117.05 1uf3 h PHE 55 Ca 0.14 -0.00 -0.05 0.00 3.53 0.00 0.00 57.97 61.58 1uf3 h PHE 55 Cb 0.46 0.03 -0.02 0.00 2.79 0.00 0.00 35.95 39.20 1uf3 h PHE 55 CO 0.02 0.06 0.12 0.74 -2.23 0.00 0.00 178.31 177.02 1uf3 h PHE 56 N -0.21 0.88 -0.39 0.41 0.05 -0.97 -1.30 116.94 115.42 1uf3 h PHE 56 Ca -0.01 -0.09 0.00 0.00 3.82 0.00 0.00 57.97 61.70 1uf3 h PHE 56 Cb 0.18 -0.25 -0.02 0.00 2.00 0.00 0.00 35.95 37.86 1uf3 h PHE 56 CO -0.03 0.74 0.26 -0.09 -0.18 0.00 0.00 178.31 179.00 1uf3 h ARG 57 N 0.81 0.51 -0.12 1.51 2.43 -1.04 0.68 114.38 119.17 1uf3 h ARG 57 Ca 0.18 -0.03 -0.02 0.00 -0.81 0.00 0.00 59.98 59.29 1uf3 h ARG 57 Cb 0.32 -0.11 -0.00 0.00 -0.42 0.00 0.00 29.97 29.75 1uf3 h ARG 57 CO 0.00 0.34 -0.01 0.82 -1.51 0.00 0.00 179.97 179.61 1uf3 h ILE 58 N 0.52 1.26 -0.67 1.20 2.04 -1.21 -3.02 117.51 117.63 1uf3 h ILE 58 Ca 0.14 -0.86 0.05 0.00 1.00 0.00 0.00 64.86 65.19 1uf3 h ILE 58 Cb -0.06 1.61 -0.04 0.00 -0.74 0.00 0.00 36.82 37.59 1uf3 h ILE 58 CO -0.03 0.25 0.44 0.25 0.00 0.00 0.00 178.15 179.06 1uf3 h LEU 59 N -0.07 0.64 -0.89 1.44 6.46 -1.07 -1.83 115.31 120.00 1uf3 h LEU 59 Ca 0.03 -0.00 0.00 0.00 -0.12 0.00 0.00 57.88 57.79 1uf3 h LEU 59 Cb 0.39 -0.14 0.00 0.00 -0.73 0.00 0.00 40.66 40.17 1uf3 h LEU 59 CO 0.01 0.43 0.00 -1.54 -0.62 0.00 0.00 178.44 176.72 1uf3 n SER 60 N -4.47 0.58 0.00 1.25 3.41 0.22 -2.38 113.62 112.24 1uf3 n SER 60 Ca 0.09 0.68 0.15 0.00 -0.26 0.00 0.00 58.87 59.54 1uf3 n SER 60 Cb 0.18 -0.79 0.81 0.00 -0.26 0.00 0.00 64.21 64.16 1uf3 n SER 60 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1uf3 n GLU 61 N -2.19 0.62 0.20 4.33 1.02 -0.69 -3.10 120.64 120.83 1uf3 n GLU 61 Ca 0.01 0.00 0.08 0.00 -0.02 0.00 0.00 57.16 57.23 1uf3 n GLU 61 Cb 0.16 -1.50 0.32 0.00 -0.02 0.00 0.00 31.44 30.40 1uf3 n GLU 61 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1uf3 h ALA 62 N 3.61 0.93 -6.24 0.62 0.00 -1.65 -3.47 119.26 113.06 1uf3 h ALA 62 Ca 0.00 -0.28 -0.45 0.00 0.00 0.00 0.00 54.91 54.18 1uf3 h ALA 62 Cb 0.18 -0.05 0.01 0.00 0.00 0.00 0.00 17.79 17.93 1uf3 h ALA 62 CO 0.00 0.38 -0.83 0.72 0.00 0.00 0.00 179.25 179.52 1uf3 n HIS 63 N -3.36 -1.91 -4.08 0.00 8.25 -1.18 -4.89 115.22 108.05 1uf3 n HIS 63 Ca 0.01 0.83 -0.10 0.00 -0.26 0.00 0.00 57.72 58.19 1uf3 n HIS 63 Cb 0.52 -4.13 -0.11 0.00 1.12 0.00 0.00 29.99 27.39 1uf3 n HIS 63 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 1uf3 s LEU 64 N -6.86 2.37 0.14 2.41 1.43 -1.26 -5.10 118.68 111.80 1uf3 s LEU 64 Ca 0.14 -0.75 -0.32 0.00 -1.03 0.00 0.00 54.13 52.17 1uf3 s LEU 64 Cb -0.07 -0.02 -0.12 0.00 0.03 0.00 0.00 46.19 46.01 1uf3 s LEU 64 CO 0.84 -0.37 1.74 -2.65 0.23 0.00 0.00 176.35 176.14 1uf3 n PRO 65 N 0.83 2.59 -3.95 1.29 -0.02 -1.26 -4.82 135.00 129.65 1uf3 n PRO 65 Ca -0.19 0.94 -0.19 0.00 -2.02 0.00 0.00 63.50 62.04 1uf3 n PRO 65 Cb 0.58 -2.78 -0.17 0.00 -0.02 0.00 0.00 33.50 31.11 1uf3 n PRO 65 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1uf3 s THR 66 N 1.90 0.30 0.07 3.45 2.01 0.17 -1.34 115.64 122.21 1uf3 s THR 66 Ca 0.80 0.05 0.08 0.00 0.31 0.00 0.00 61.69 62.93 1uf3 s THR 66 Cb -0.55 -0.39 -0.03 0.00 0.01 0.00 0.00 72.50 71.53 1uf3 s THR 66 CO 0.37 0.19 -0.20 0.00 -0.69 0.00 0.00 174.62 174.29 1uf3 s ALA 67 N 1.22 2.55 0.11 7.40 0.00 -0.56 0.82 121.76 133.29 1uf3 s ALA 67 Ca -0.07 -1.27 -0.18 0.00 0.00 0.00 0.00 51.96 50.44 1uf3 s ALA 67 Cb -0.13 -0.64 0.04 0.00 0.00 0.00 0.00 23.12 22.38 1uf3 s ALA 67 CO -0.02 0.57 0.44 1.52 0.00 0.00 0.00 175.76 178.27 1uf3 s TYR 68 N -0.98 -0.28 0.02 0.00 1.13 -0.84 -1.28 117.35 115.12 1uf3 s TYR 68 Ca 0.15 0.06 0.02 0.00 -1.41 0.00 0.00 57.07 55.89 1uf3 s TYR 68 Cb -0.10 0.30 -0.01 0.00 -1.10 0.00 0.00 41.96 41.04 1uf3 s TYR 68 CO 0.06 -0.69 -0.06 0.14 -2.51 0.00 0.00 175.55 172.49 1uf3 s VAL 69 N -3.42 0.40 0.70 -3.49 -7.23 -1.08 -1.26 120.40 105.03 1uf3 s VAL 69 Ca 0.00 -0.62 -0.11 0.00 -1.81 0.00 0.00 61.98 59.45 1uf3 s VAL 69 Cb 0.01 -0.42 0.01 0.00 0.56 0.00 0.00 36.38 36.54 1uf3 s VAL 69 CO -0.09 -0.15 1.06 -2.16 -0.31 0.00 0.00 175.10 173.45 1uf3 s PRO 70 N -0.83 2.90 0.59 4.82 0.04 -1.26 -0.63 135.00 140.63 1uf3 s PRO 70 Ca -0.05 0.80 0.09 0.00 0.04 0.00 0.00 61.00 61.88 1uf3 s PRO 70 Cb -0.06 -2.00 0.09 0.00 0.04 0.00 0.00 34.50 32.57 1uf3 s PRO 70 CO -0.00 -1.08 0.75 0.20 0.04 0.00 0.00 177.00 176.90 1uf3 s GLY 71 N -3.96 1.83 0.59 0.56 0.00 -1.26 0.37 107.32 105.44 1uf3 s GLY 71 Ca 0.58 -2.01 0.29 0.00 0.00 0.00 0.00 44.72 43.57 1uf3 s GLY 71 CO 0.54 -1.77 2.00 -2.55 0.00 0.00 0.00 173.10 171.32 1uf3 h PRO 72 N 0.22 0.00 -0.01 2.90 0.11 -1.80 -2.41 132.00 131.00 1uf3 h PRO 72 Ca -0.30 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.81 1uf3 h PRO 72 Cb 1.29 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.40 1uf3 h PRO 72 CO 0.43 0.00 -0.71 1.04 -0.21 0.00 0.00 178.00 178.55 1uf3 n GLN 73 N -3.76 0.45 -1.01 1.05 6.02 -1.26 -0.78 117.38 118.10 1uf3 n GLN 73 Ca 0.05 -0.36 -0.24 0.00 -0.01 0.00 0.00 57.00 56.45 1uf3 n GLN 73 Cb 0.49 -1.49 -0.07 0.00 1.02 0.00 0.00 30.24 30.19 1uf3 n GLN 73 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 177.06 175.80 1uf3 n ASP 74 N -0.96 6.23 -4.53 1.08 8.00 -0.91 -3.39 116.55 122.08 1uf3 n ASP 74 Ca 0.07 -2.42 -0.26 0.00 0.71 0.00 0.00 54.79 52.88 1uf3 n ASP 74 Cb 0.38 -1.32 -0.10 0.00 -0.02 0.00 0.00 41.12 40.06 1uf3 n ASP 74 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1uf3 s ALA 75 N 2.06 2.83 0.42 2.24 0.00 -1.26 -4.04 121.76 124.01 1uf3 s ALA 75 Ca 0.59 -1.56 -0.25 0.00 0.00 0.00 0.00 51.96 50.74 1uf3 s ALA 75 Cb 0.20 -0.59 -0.08 0.00 0.00 0.00 0.00 23.12 22.65 1uf3 s ALA 75 CO -0.03 0.43 1.21 -2.14 0.00 0.00 0.00 175.76 175.23 1uf3 s PRO 76 N -2.89 3.93 0.28 0.00 0.02 -1.21 -4.87 135.00 130.26 1uf3 s PRO 76 Ca 0.24 1.92 -0.01 0.00 0.02 0.00 0.00 61.00 63.17 1uf3 s PRO 76 Cb -0.08 -2.62 0.64 0.00 0.02 0.00 0.00 34.50 32.46 1uf3 s PRO 76 CO 0.14 -0.45 1.61 0.97 -0.33 0.00 0.00 177.00 178.94 1uf3 h ILE 77 N 2.22 0.20 -0.02 2.83 6.09 -0.81 -2.18 117.51 125.85 1uf3 h ILE 77 Ca -0.49 -0.03 0.00 0.00 -1.37 0.00 0.00 64.86 62.97 1uf3 h ILE 77 Cb 1.24 0.10 -0.00 0.00 0.47 0.00 0.00 36.82 38.63 1uf3 h ILE 77 CO 0.62 0.02 0.07 -0.50 -3.07 0.00 0.00 178.15 175.29 1uf3 h TRP 78 N 0.09 0.00 0.08 2.19 4.06 -1.90 -1.15 115.95 119.32 1uf3 h TRP 78 Ca 0.53 0.00 -0.14 0.00 2.06 0.00 0.00 58.89 61.34 1uf3 h TRP 78 Cb 1.04 0.00 0.02 0.00 -1.00 0.00 0.00 29.16 29.22 1uf3 h TRP 78 CO -0.41 0.00 -0.61 0.93 -3.56 0.00 0.00 178.44 174.79 1uf3 h GLU 79 N 0.00 0.27 -0.08 0.49 5.08 -1.75 -0.52 114.58 118.07 1uf3 h GLU 79 Ca 0.01 -0.40 0.00 0.00 -1.00 0.00 0.00 59.36 57.97 1uf3 h GLU 79 Cb 0.15 0.14 -0.00 0.00 0.50 0.00 0.00 28.75 29.53 1uf3 h GLU 79 CO -0.00 1.15 0.05 -0.92 -1.00 0.00 0.00 179.01 178.29 1uf3 h TYR 80 N -0.41 0.10 -0.60 4.33 3.20 -1.60 -1.82 116.97 120.17 1uf3 h TYR 80 Ca -0.10 0.00 -0.01 0.00 3.14 0.00 0.00 58.73 61.77 1uf3 h TYR 80 Cb 1.43 -0.03 -0.03 0.00 1.54 0.00 0.00 36.73 39.63 1uf3 h TYR 80 CO 0.20 0.07 0.35 1.25 -1.64 0.00 0.00 178.16 178.39 1uf3 h LEU 81 N 0.10 0.72 -0.62 2.82 5.85 -1.26 0.42 115.31 123.34 1uf3 h LEU 81 Ca 0.03 -0.07 -0.02 0.00 0.84 0.00 0.00 57.88 58.66 1uf3 h LEU 81 Cb -0.00 -0.18 -0.03 0.00 0.37 0.00 0.00 40.66 40.82 1uf3 h LEU 81 CO -0.01 0.58 0.30 -0.09 -0.34 0.00 0.00 178.44 178.88 1uf3 h ARG 82 N 0.81 0.90 0.00 1.25 9.65 -0.95 -0.65 114.38 125.38 1uf3 h ARG 82 Ca 0.21 -0.13 -0.13 0.00 -1.10 0.00 0.00 59.98 58.83 1uf3 h ARG 82 Cb -0.00 -0.16 -0.02 0.00 -1.39 0.00 0.00 29.97 28.40 1uf3 h ARG 82 CO -0.04 0.72 -0.62 0.93 2.80 0.00 0.00 179.97 183.76 1uf3 h GLU 83 N 0.85 0.00 -0.20 0.20 4.39 -1.05 -1.41 114.58 117.36 1uf3 h GLU 83 Ca 0.21 0.00 -0.04 0.00 0.34 0.00 0.00 59.36 59.87 1uf3 h GLU 83 Cb 0.12 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.77 1uf3 h GLU 83 CO -0.03 0.62 -0.04 0.00 -1.16 0.00 0.00 179.01 178.41 1uf3 h ALA 84 N 1.38 0.27 -0.59 3.43 0.00 -0.59 -2.46 119.26 120.70 1uf3 h ALA 84 Ca -0.01 -0.25 -0.02 0.00 0.00 0.00 0.00 54.91 54.64 1uf3 h ALA 84 Cb 1.15 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.84 1uf3 h ALA 84 CO 0.08 0.04 0.30 0.00 0.00 0.00 0.00 179.25 179.68 1uf3 h ALA 85 N 0.74 0.75 0.17 0.00 0.00 -0.91 -2.02 119.26 117.98 1uf3 h ALA 85 Ca 0.05 -0.11 -0.00 0.00 0.00 0.00 0.00 54.91 54.85 1uf3 h ALA 85 Cb 0.48 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 1uf3 h ALA 85 CO 0.02 0.29 -0.13 -0.91 0.00 0.00 0.00 179.25 178.52 1uf3 h ASN 86 N 0.79 -0.33 0.42 0.00 -0.26 -1.22 -2.60 115.58 112.38 1uf3 h ASN 86 Ca 0.20 0.03 -0.06 0.00 -0.56 0.00 0.00 56.30 55.91 1uf3 h ASN 86 Cb 0.08 0.11 -0.01 0.00 -1.06 0.00 0.00 38.32 37.44 1uf3 h ASN 86 CO -0.03 -0.20 -0.29 1.62 -1.06 0.00 0.00 177.43 177.47 1uf3 h VAL 87 N -0.30 1.04 0.00 2.81 3.04 -1.37 -2.76 116.25 118.70 1uf3 h VAL 87 Ca -0.01 -1.06 0.00 0.00 -1.01 0.00 0.00 66.70 64.62 1uf3 h VAL 87 Cb 0.27 1.60 0.00 0.00 -2.01 0.00 0.00 31.29 31.15 1uf3 h VAL 87 CO -0.01 0.29 0.00 -0.33 -1.01 0.00 0.00 177.57 176.51 1uf3 h GLU 88 N 0.00 0.00 0.00 4.17 5.08 -1.08 0.46 114.58 123.21 1uf3 h GLU 88 Ca -0.00 0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.29 1uf3 h GLU 88 Cb 0.58 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.82 1uf3 h GLU 88 CO 0.04 0.00 -0.34 -0.07 -1.00 0.00 0.00 179.01 177.64 1uf3 h LEU 89 N 0.00 0.00 0.00 1.33 3.38 -1.16 -3.15 115.31 115.71 1uf3 h LEU 89 Ca 0.00 0.00 -0.37 0.00 0.09 0.00 0.00 57.88 57.60 1uf3 h LEU 89 Cb 0.65 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 41.33 1uf3 h LEU 89 CO 0.00 0.34 -2.41 0.52 0.09 0.00 0.00 178.44 176.98 1uf3 n VAL 90 N -3.44 1.41 -3.82 1.22 0.31 -0.92 -4.76 118.33 108.34 1uf3 n VAL 90 Ca 0.00 -0.69 -0.28 0.00 -0.01 0.00 0.00 64.34 63.35 1uf3 n VAL 90 Cb 0.51 -0.96 -0.12 0.00 -0.91 0.00 0.00 33.84 32.36 1uf3 n VAL 90 CO 0.00 0.00 0.00 -1.00 -1.32 0.00 0.00 176.83 174.51 1uf3 s HIS 91 N -2.50 3.03 0.54 3.52 3.76 0.11 -4.97 115.29 118.79 1uf3 s HIS 91 Ca -0.23 -3.10 0.32 0.00 -0.15 0.00 0.00 55.06 51.90 1uf3 s HIS 91 Cb 0.07 -2.40 1.48 0.00 1.11 0.00 0.00 32.58 32.84 1uf3 s HIS 91 CO 0.70 -0.63 1.88 -1.35 -0.85 0.00 0.00 174.74 174.48 1uf3 h PRO 92 N 5.70 0.00 -3.48 8.40 0.11 -1.81 -3.40 132.00 137.51 1uf3 h PRO 92 Ca 0.12 0.00 -0.36 0.00 0.11 0.00 0.00 66.00 65.87 1uf3 h PRO 92 Cb 0.81 0.00 0.02 0.00 0.11 0.00 0.00 31.00 31.94 1uf3 h PRO 92 CO 0.64 0.00 2.51 -0.85 -0.21 0.00 0.00 178.00 180.10 1uf3 n GLU 93 N -4.19 1.96 0.00 1.05 0.00 -1.26 -5.02 120.64 113.18 1uf3 n GLU 93 Ca 0.18 -1.40 0.00 0.00 0.00 0.00 0.00 57.16 55.93 1uf3 n GLU 93 Cb 0.95 -2.43 0.00 0.00 0.00 0.00 0.00 31.44 29.96 1uf3 n GLU 93 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.13 175.00 1uf3 n ARG 95 N 4.28 0.00 -2.37 3.44 3.00 0.24 -0.65 116.66 124.60 1uf3 n ARG 95 Ca 0.42 0.00 -0.42 0.00 -0.00 0.00 0.00 57.85 57.85 1uf3 n ARG 95 Cb 0.13 0.00 -0.03 0.00 0.00 0.00 0.00 32.46 32.56 1uf3 n ARG 95 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.63 178.84 1uf3 s ASN 96 N 0.00 7.01 -0.15 6.15 2.47 -1.26 -2.00 114.94 127.17 1uf3 s ASN 96 Ca 0.00 2.01 0.16 0.00 0.42 0.00 0.00 52.86 55.45 1uf3 s ASN 96 Cb 0.00 -2.57 0.47 0.00 -1.45 0.00 0.00 41.25 37.69 1uf3 s ASN 96 CO 0.00 -0.55 1.36 1.33 -3.72 0.00 0.00 177.10 175.52 1uf3 n VAL 97 N 4.20 2.05 -1.99 -5.21 0.24 -0.39 -4.81 118.33 112.43 1uf3 n VAL 97 Ca 0.10 -1.79 -0.42 0.00 -2.04 0.00 0.00 64.34 60.19 1uf3 n VAL 97 Cb 0.45 -0.14 -0.03 0.00 -1.47 0.00 0.00 33.84 32.66 1uf3 n VAL 97 CO 0.00 0.00 0.00 -2.28 -2.14 0.00 0.00 176.83 172.41 1uf3 s HIS 98 N -2.56 1.92 0.00 6.34 5.04 -1.26 -1.88 115.29 122.89 1uf3 s HIS 98 Ca 0.38 0.25 0.00 0.00 -1.54 0.00 0.00 55.06 54.15 1uf3 s HIS 98 Cb 0.30 -3.96 0.00 0.00 0.04 0.00 0.00 32.58 28.96 1uf3 s HIS 98 CO 0.09 -3.76 0.00 0.39 -2.34 0.00 0.00 174.74 169.12 1uf3 n GLU 99 N 7.37 -0.36 0.00 2.88 1.02 -0.66 -4.91 120.64 125.98 1uf3 n GLU 99 Ca 0.18 0.09 0.00 0.00 -0.02 0.00 0.00 57.16 57.41 1uf3 n GLU 99 Cb 0.43 -3.96 0.00 0.00 -0.02 0.00 0.00 31.44 27.89 1uf3 n GLU 99 CO 0.00 0.00 0.00 -2.37 1.18 0.00 0.00 177.13 175.94 1uf3 n THR 100 N -2.09 0.00 -3.89 2.62 5.66 -0.79 -4.95 114.28 110.84 1uf3 n THR 100 Ca 0.00 0.00 -0.09 0.00 -3.05 0.00 0.00 64.05 60.91 1uf3 n THR 100 Cb 0.09 0.00 -0.02 0.00 -1.55 0.00 0.00 70.33 68.85 1uf3 n THR 100 CO 0.00 0.00 0.00 0.72 -3.05 0.00 0.00 175.07 172.74 1uf3 s PHE 101 N 0.35 0.11 0.23 1.09 -0.12 -1.26 -3.80 117.98 114.57 1uf3 s PHE 101 Ca 0.00 -0.59 -0.22 0.00 -0.05 0.00 0.00 56.93 56.07 1uf3 s PHE 101 Cb 0.00 0.58 0.05 0.00 -0.63 0.00 0.00 43.02 43.02 1uf3 s PHE 101 CO 0.00 -1.28 0.88 -0.08 -0.05 0.00 0.00 175.22 174.70 1uf3 s THR 102 N -3.42 0.00 0.02 -4.49 -1.32 -0.38 -4.98 115.64 101.06 1uf3 s THR 102 Ca 0.16 -0.80 0.07 0.00 -1.21 0.00 0.00 61.69 59.91 1uf3 s THR 102 Cb -0.04 -2.26 -0.03 0.00 -1.51 0.00 0.00 72.50 68.65 1uf3 s THR 102 CO 0.10 0.00 -0.18 -0.36 -2.21 0.00 0.00 174.62 171.97 1uf3 s PHE 103 N -3.15 2.56 0.23 9.09 0.40 -1.26 -0.38 117.98 125.47 1uf3 s PHE 103 Ca 0.14 -0.26 0.09 0.00 -0.60 0.00 0.00 56.93 56.30 1uf3 s PHE 103 Cb -0.03 -1.50 -0.04 0.00 0.51 0.00 0.00 43.02 41.96 1uf3 s PHE 103 CO 0.05 0.21 -0.02 -1.58 0.70 0.00 0.00 175.22 174.59 1uf3 s TRP 104 N -0.86 2.71 0.19 0.36 0.52 0.00 -4.93 118.94 116.94 1uf3 s TRP 104 Ca 0.14 -0.21 -0.33 0.00 0.02 0.00 0.00 56.10 55.72 1uf3 s TRP 104 Cb -0.10 -1.25 -0.14 0.00 -1.15 0.00 0.00 33.47 30.83 1uf3 s TRP 104 CO 0.04 0.58 1.49 0.54 0.02 0.00 0.00 176.95 179.62 1uf3 n ARG 105 N -0.59 2.06 0.00 4.98 1.74 -1.26 -1.10 116.66 122.49 1uf3 n ARG 105 Ca -0.08 0.74 0.00 0.00 -0.77 0.00 0.00 57.85 57.74 1uf3 n ARG 105 Cb 0.58 -2.45 0.00 0.00 -1.02 0.00 0.00 32.46 29.57 1uf3 n ARG 105 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1uf3 n GLY 106 N 2.79 -0.77 3.78 -0.13 0.00 -1.12 -1.50 105.19 108.25 1uf3 n GLY 106 Ca 0.14 0.38 -0.38 0.00 0.00 0.00 0.00 46.02 46.17 1uf3 n GLY 106 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1uf3 s PRO 107 N 0.00 4.53 -0.10 1.61 0.04 -1.26 -4.87 135.00 134.95 1uf3 s PRO 107 Ca 0.00 1.18 0.01 0.00 0.04 0.00 0.00 61.00 62.23 1uf3 s PRO 107 Cb 0.00 -3.02 -0.02 0.00 0.04 0.00 0.00 34.50 31.50 1uf3 s PRO 107 CO 0.00 0.43 -0.14 0.71 0.04 0.00 0.00 177.00 178.04 1uf3 s TYR 108 N -1.40 2.76 -0.46 0.56 1.51 -0.25 -4.29 117.35 115.79 1uf3 s TYR 108 Ca 0.43 -0.52 -0.23 0.00 -1.01 0.00 0.00 57.07 55.74 1uf3 s TYR 108 Cb -0.20 -1.77 0.03 0.00 -0.11 0.00 0.00 41.96 39.90 1uf3 s TYR 108 CO 0.25 -0.11 0.78 -1.17 -1.11 0.00 0.00 175.55 174.19 1uf3 s LEU 109 N 0.03 4.29 -0.25 -1.29 2.96 -0.76 -0.82 118.68 122.84 1uf3 s LEU 109 Ca -0.05 -0.16 -0.12 0.00 -0.22 0.00 0.00 54.13 53.58 1uf3 s LEU 109 Cb -0.14 -2.92 -0.05 0.00 0.50 0.00 0.00 46.19 43.57 1uf3 s LEU 109 CO 0.04 -0.92 0.23 -0.69 -1.32 0.00 0.00 176.35 173.69 1uf3 s VAL 110 N 3.27 5.30 0.17 1.68 1.01 0.48 -1.75 120.40 130.56 1uf3 s VAL 110 Ca 0.29 0.30 -0.03 0.00 0.00 0.00 0.00 61.98 62.54 1uf3 s VAL 110 Cb -0.12 -3.57 -0.03 0.00 0.00 0.00 0.00 36.38 32.66 1uf3 s VAL 110 CO 0.22 0.28 0.16 0.00 0.00 0.00 0.00 175.10 175.76 1uf3 s ALA 111 N 1.44 0.75 0.12 5.51 0.00 -0.69 -1.25 121.76 127.63 1uf3 s ALA 111 Ca 0.10 -1.41 -0.26 0.00 0.00 0.00 0.00 51.96 50.39 1uf3 s ALA 111 Cb -0.15 1.09 0.08 0.00 0.00 0.00 0.00 23.12 24.14 1uf3 s ALA 111 CO 0.08 -0.59 1.06 0.20 0.00 0.00 0.00 175.76 176.51 1uf3 s GLY 112 N -3.08 -0.21 -0.21 0.00 0.00 -1.05 -0.79 107.32 101.99 1uf3 s GLY 112 Ca 0.29 0.17 -0.04 0.00 0.00 0.00 0.00 44.72 45.14 1uf3 s GLY 112 CO 0.06 0.60 0.19 0.14 0.00 0.00 0.00 173.10 174.09 1uf3 s VAL 113 N -2.85 -0.26 0.00 1.40 1.01 -0.29 -1.66 120.40 117.74 1uf3 s VAL 113 Ca 0.15 -0.20 0.00 0.00 0.00 0.00 0.00 61.98 61.93 1uf3 s VAL 113 Cb -0.00 -0.70 0.00 0.00 0.00 0.00 0.00 36.38 35.68 1uf3 s VAL 113 CO 0.01 -0.28 0.00 0.61 0.00 0.00 0.00 175.10 175.44 1uf3 n GLY 114 N 5.31 -0.18 5.01 4.51 0.00 -1.26 -3.81 105.19 114.76 1uf3 n GLY 114 Ca -0.06 -1.81 0.02 0.00 0.00 0.00 0.00 46.02 44.17 1uf3 n GLY 114 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1uf3 n GLY 115 N 5.00 -1.90 3.64 -0.02 0.00 0.16 -4.70 105.19 107.36 1uf3 n GLY 115 Ca 0.00 -1.35 -0.41 0.00 0.00 0.00 0.00 46.02 44.27 1uf3 n GLY 115 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1uf3 s GLU 116 N -0.40 4.16 -0.57 1.61 2.12 0.36 -4.17 118.70 121.79 1uf3 s GLU 116 Ca 0.00 0.66 -0.22 0.00 0.36 0.00 0.00 54.97 55.77 1uf3 s GLU 116 Cb 0.00 -3.63 0.06 0.00 0.26 0.00 0.00 34.13 30.82 1uf3 s GLU 116 CO 0.00 -0.39 0.82 0.42 -0.54 0.00 0.00 175.26 175.58 1uf3 s ILE 117 N 2.41 4.57 0.36 -3.70 1.01 -1.26 0.17 121.20 124.77 1uf3 s ILE 117 Ca 0.29 -0.29 -0.09 0.00 0.00 0.00 0.00 60.65 60.56 1uf3 s ILE 117 Cb -0.16 -4.50 -0.06 0.00 0.01 0.00 0.00 42.46 37.75 1uf3 s ILE 117 CO 0.09 -1.12 0.70 0.00 0.00 0.00 0.00 174.94 174.61 1uf3 s ALA 118 N 3.42 3.43 0.33 9.38 0.00 0.57 -4.87 121.76 134.02 1uf3 s ALA 118 Ca 0.21 -0.30 0.03 0.00 0.00 0.00 0.00 51.96 51.90 1uf3 s ALA 118 Cb -0.17 -2.58 0.57 0.00 0.00 0.00 0.00 23.12 20.93 1uf3 s ALA 118 CO 0.13 0.09 1.89 -0.44 0.00 0.00 0.00 175.76 177.43 1uf3 h ASP 119 N 1.45 0.61 0.00 0.00 3.32 -1.95 0.24 116.42 120.09 1uf3 h ASP 119 Ca -0.47 -0.09 0.00 0.00 0.02 0.00 0.00 57.03 56.49 1uf3 h ASP 119 Cb 1.19 -0.16 0.00 0.00 0.22 0.00 0.00 39.33 40.58 1uf3 h ASP 119 CO 0.65 0.60 0.00 -0.62 -1.72 0.00 0.00 179.24 178.15 1uf3 n GLU 120 N -4.32 0.00 0.00 3.56 1.02 -1.26 -4.13 120.64 115.51 1uf3 n GLU 120 Ca 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.17 1uf3 n GLU 120 Cb 0.20 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.62 1uf3 n GLU 120 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1uf3 n GLY 121 N 0.00 -1.85 3.86 0.62 0.00 -1.26 -4.51 105.19 102.05 1uf3 n GLY 121 Ca 0.00 -1.77 -0.29 0.00 0.00 0.00 0.00 46.02 43.95 1uf3 n GLY 121 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1uf3 s GLU 122 N 0.00 3.17 0.38 1.61 0.41 -1.26 -4.74 118.70 118.27 1uf3 s GLU 122 Ca 0.00 -0.61 -0.25 0.00 -0.41 0.00 0.00 54.97 53.70 1uf3 s GLU 122 Cb 0.00 -2.87 -0.09 0.00 -1.78 0.00 0.00 34.13 29.39 1uf3 s GLU 122 CO 0.00 0.57 1.08 -2.14 -0.49 0.00 0.00 175.26 174.28 1uf3 s PRO 123 N -2.65 4.22 -0.03 0.39 0.02 -1.26 -4.69 135.00 131.00 1uf3 s PRO 123 Ca 0.32 1.64 0.01 0.00 0.02 0.00 0.00 61.00 62.99 1uf3 s PRO 123 Cb -0.12 -2.69 0.02 0.00 0.02 0.00 0.00 34.50 31.73 1uf3 s PRO 123 CO 0.25 -0.12 -0.01 -2.00 -0.33 0.00 0.00 177.00 174.79 1uf3 s GLU 124 N -2.25 0.37 0.00 5.54 2.56 -0.20 -4.97 118.70 119.74 1uf3 s GLU 124 Ca 0.55 0.00 0.00 0.00 0.00 0.00 0.00 54.97 55.53 1uf3 s GLU 124 Cb -0.26 -0.48 0.00 0.00 2.00 0.00 0.00 34.13 35.39 1uf3 s GLU 124 CO 0.32 -0.08 0.29 0.39 -0.56 0.00 0.00 175.26 175.62 1uf3 n GLU 125 N 3.86 -0.06 -0.07 4.30 1.02 -0.86 -0.19 120.64 128.64 1uf3 n GLU 125 Ca -0.24 -0.33 -0.14 0.00 -0.02 0.00 0.00 57.16 56.43 1uf3 n GLU 125 Cb 0.52 -0.68 -0.05 0.00 -0.02 0.00 0.00 31.44 31.21 1uf3 n GLU 125 CO 0.00 0.00 0.00 0.72 1.18 0.00 0.00 177.13 179.03 1uf3 n HIS 126 N -0.04 0.00 0.19 -0.32 8.25 -1.26 -0.32 115.22 121.72 1uf3 n HIS 126 Ca 0.00 0.00 0.08 0.00 -0.26 0.00 0.00 57.72 57.54 1uf3 n HIS 126 Cb 0.21 -0.53 0.18 0.00 1.12 0.00 0.00 29.99 30.96 1uf3 n HIS 126 CO 0.00 0.00 0.00 0.93 0.64 0.00 0.00 176.34 177.91 1uf3 h GLU 127 N -0.66 0.00 -2.30 -0.41 4.39 -1.93 -3.21 114.58 110.45 1uf3 h GLU 127 Ca -0.29 0.00 0.23 0.00 0.34 0.00 0.00 59.36 59.64 1uf3 h GLU 127 Cb 1.12 0.00 -0.06 0.00 -0.10 0.00 0.00 28.75 29.71 1uf3 h GLU 127 CO -0.17 0.25 0.68 0.00 -1.16 0.00 0.00 179.01 178.61 1uf3 s ALA 128 N -3.19 -1.89 -0.36 3.43 0.00 -1.26 -4.89 121.76 113.59 1uf3 s ALA 128 Ca 0.04 -0.10 -0.04 0.00 0.00 0.00 0.00 51.96 51.87 1uf3 s ALA 128 Cb 0.07 0.75 0.07 0.00 0.00 0.00 0.00 23.12 24.01 1uf3 s ALA 128 CO 0.69 -1.08 0.13 -0.51 0.00 0.00 0.00 175.76 174.99 1uf3 s LEU 129 N -3.43 4.64 -0.04 0.00 1.43 0.04 -2.03 118.68 119.30 1uf3 s LEU 129 Ca 0.22 -1.56 0.01 0.00 -1.03 0.00 0.00 54.13 51.77 1uf3 s LEU 129 Cb -0.01 -1.82 0.02 0.00 0.03 0.00 0.00 46.19 44.41 1uf3 s LEU 129 CO 0.03 -0.41 -0.06 -0.60 0.23 0.00 0.00 176.35 175.53 1uf3 s ARG 130 N 1.26 0.88 -0.09 1.70 3.52 0.74 -0.49 118.95 126.46 1uf3 s ARG 130 Ca 0.02 -0.16 0.01 0.00 -0.13 0.00 0.00 55.73 55.46 1uf3 s ARG 130 Cb -0.21 -0.85 0.02 0.00 -1.56 0.00 0.00 34.95 32.35 1uf3 s ARG 130 CO -0.01 -0.03 -0.09 0.71 -0.81 0.00 0.00 175.30 175.07 1uf3 s TYR 131 N 0.72 1.45 0.76 5.12 1.51 0.13 -1.04 117.35 126.00 1uf3 s TYR 131 Ca -0.10 -0.65 -0.14 0.00 -1.01 0.00 0.00 57.07 55.17 1uf3 s TYR 131 Cb -0.13 -1.16 0.06 0.00 -0.11 0.00 0.00 41.96 40.62 1uf3 s TYR 131 CO 0.01 -0.42 1.19 -1.25 -1.11 0.00 0.00 175.55 173.96 1uf3 s PRO 132 N 1.31 1.98 0.36 -1.71 0.04 -1.26 -0.31 135.00 135.39 1uf3 s PRO 132 Ca -0.03 1.67 0.07 0.00 0.04 0.00 0.00 61.00 62.76 1uf3 s PRO 132 Cb -0.14 -1.82 0.77 0.00 0.04 0.00 0.00 34.50 33.34 1uf3 s PRO 132 CO -0.04 -1.94 1.92 0.00 0.04 0.00 0.00 177.00 176.98 1uf3 h ALA 133 N -0.61 1.76 -0.04 8.56 0.00 -0.67 -1.41 119.26 126.86 1uf3 h ALA 133 Ca -0.47 -0.01 0.01 0.00 0.00 0.00 0.00 54.91 54.45 1uf3 h ALA 133 Cb 1.28 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 18.91 1uf3 h ALA 133 CO 0.49 0.07 0.03 0.11 0.00 0.00 0.00 179.25 179.94 1uf3 h TRP 134 N 0.74 0.00 -0.06 0.00 5.08 -1.87 -1.89 115.95 117.95 1uf3 h TRP 134 Ca 0.38 0.00 -0.15 0.00 1.08 0.00 0.00 58.89 60.20 1uf3 h TRP 134 Cb 0.47 0.00 0.01 0.00 -3.00 0.00 0.00 29.16 26.64 1uf3 h TRP 134 CO -0.00 0.00 -0.56 0.28 -1.28 0.00 0.00 178.44 176.88 1uf3 h VAL 135 N 0.00 1.38 -0.88 0.12 2.07 -1.60 -1.72 116.25 115.63 1uf3 h VAL 135 Ca 0.02 -1.93 0.01 0.00 0.82 0.00 0.00 66.70 65.61 1uf3 h VAL 135 Cb 0.07 2.35 -0.04 0.00 -1.52 0.00 0.00 31.29 32.15 1uf3 h VAL 135 CO -0.00 0.57 0.58 0.00 0.02 0.00 0.00 177.57 178.74 1uf3 h ALA 136 N 0.41 1.11 -0.76 1.67 0.00 -1.37 -0.24 119.26 120.09 1uf3 h ALA 136 Ca -0.05 -0.07 -0.04 0.00 0.00 0.00 0.00 54.91 54.75 1uf3 h ALA 136 Cb 1.23 -0.36 -0.03 0.00 0.00 0.00 0.00 17.79 18.63 1uf3 h ALA 136 CO 0.11 0.53 0.32 1.49 0.00 0.00 0.00 179.25 181.70 1uf3 h GLU 137 N 1.19 1.12 -0.74 0.00 4.81 -1.38 -1.68 114.58 117.90 1uf3 h GLU 137 Ca 0.32 -0.19 -0.06 0.00 -0.13 0.00 0.00 59.36 59.30 1uf3 h GLU 137 Cb -0.13 -0.19 -0.03 0.00 0.63 0.00 0.00 28.75 29.03 1uf3 h GLU 137 CO -0.07 0.90 0.23 -0.92 -0.73 0.00 0.00 179.01 178.42 1uf3 h TYR 138 N 1.08 1.19 -0.31 0.92 3.20 -0.33 -1.17 116.97 121.55 1uf3 h TYR 138 Ca 0.25 -0.12 -0.05 0.00 3.14 0.00 0.00 58.73 61.96 1uf3 h TYR 138 Cb 0.18 -0.34 -0.01 0.00 1.54 0.00 0.00 36.73 38.10 1uf3 h TYR 138 CO 0.02 0.94 0.01 0.00 -1.64 0.00 0.00 178.16 177.49 1uf3 h ARG 139 N 1.10 0.55 0.00 1.82 2.47 -0.64 -3.12 114.38 116.56 1uf3 h ARG 139 Ca 0.24 -0.17 0.00 0.00 -1.26 0.00 0.00 59.98 58.79 1uf3 h ARG 139 Cb 0.31 -0.05 0.00 0.00 -1.65 0.00 0.00 29.97 28.58 1uf3 h ARG 139 CO -0.01 0.68 0.00 -0.07 0.56 0.00 0.00 179.97 181.13 1uf3 h LEU 140 N 0.35 0.00 -1.76 3.04 3.38 -1.15 -3.17 115.31 116.00 1uf3 h LEU 140 Ca 0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.06 1uf3 h LEU 140 Cb 0.43 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.18 1uf3 h LEU 140 CO 0.01 0.00 0.00 0.07 0.09 0.00 0.00 178.44 178.61 1uf3 h LYS 141 N 0.00 0.00 0.00 1.13 2.10 -1.15 -1.23 116.57 117.43 1uf3 h LYS 141 Ca 0.00 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.63 1uf3 h LYS 141 Cb 0.68 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 32.01 1uf3 h LYS 141 CO 0.00 0.00 -0.09 0.00 -2.00 0.00 0.00 179.45 177.36 1uf3 h ALA 142 N 2.05 1.21 0.00 0.07 0.00 -1.71 -2.20 119.26 118.68 1uf3 h ALA 142 Ca 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1uf3 h ALA 142 Cb 0.24 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1uf3 h ALA 142 CO 0.00 0.11 0.00 -0.07 0.00 0.00 0.00 179.25 179.29 1uf3 h LEU 143 N 0.00 0.00 0.00 0.00 3.38 -1.46 -1.69 115.31 115.55 1uf3 h LEU 143 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1uf3 h LEU 143 Cb 0.32 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.07 1uf3 h LEU 143 CO 0.01 0.00 0.00 0.79 0.09 0.00 0.00 178.44 179.33 1uf3 n TRP 144 N -2.49 0.00 0.27 1.13 7.02 -0.83 -1.21 117.44 121.33 1uf3 n TRP 144 Ca 0.01 0.00 0.12 0.00 -1.02 0.00 0.00 57.50 56.61 1uf3 n TRP 144 Cb 0.21 -0.50 0.17 0.00 -2.42 0.00 0.00 31.31 28.78 1uf3 n TRP 144 CO 0.00 0.00 0.00 0.93 -2.02 0.00 0.00 177.69 176.60 1uf3 h GLU 145 N 0.00 0.00 -1.99 -0.99 4.39 -1.51 -3.33 114.58 111.14 1uf3 h GLU 145 Ca 0.00 0.00 -0.56 0.00 0.34 0.00 0.00 59.36 59.14 1uf3 h GLU 145 Cb 0.22 0.00 -0.42 0.00 -0.10 0.00 0.00 28.75 28.45 1uf3 h GLU 145 CO 0.00 0.00 -0.77 1.28 -1.16 0.00 0.00 179.01 178.36 1uf3 n LEU 146 N -2.85 3.88 -0.26 1.33 4.77 -0.35 -4.94 117.00 118.59 1uf3 n LEU 146 Ca 0.03 -5.37 0.04 0.00 -0.03 0.00 0.00 56.01 50.68 1uf3 n LEU 146 Cb 0.52 -0.31 0.27 0.00 -2.33 0.00 0.00 43.42 41.57 1uf3 n LEU 146 CO 0.35 2.28 1.24 0.50 -1.33 0.00 0.00 177.39 180.42 1uf3 h LYS 147 N 2.89 0.93 -2.02 3.23 3.64 -1.67 -3.33 116.57 120.24 1uf3 h LYS 147 Ca 0.15 -0.06 -0.51 0.00 -1.27 0.00 0.00 60.65 58.97 1uf3 h LYS 147 Cb 0.70 -0.21 -0.18 0.00 -0.41 0.00 0.00 32.23 32.14 1uf3 h LYS 147 CO 0.77 0.62 0.47 -0.40 -2.27 0.00 0.00 179.45 178.63 1uf3 n ASP 148 N -4.47 6.53 -3.81 4.20 5.75 -1.26 -4.89 116.55 118.61 1uf3 n ASP 148 Ca 0.12 -3.21 -0.13 0.00 -0.01 0.00 0.00 54.79 51.57 1uf3 n ASP 148 Cb 0.18 -1.24 -0.12 0.00 -1.03 0.00 0.00 41.12 38.91 1uf3 n ASP 148 CO 0.00 0.00 0.00 -0.31 -0.11 0.00 0.00 177.20 176.78 1uf3 s TYR 149 N -1.71 -0.20 0.30 2.11 1.51 -1.25 -5.09 117.35 113.01 1uf3 s TYR 149 Ca 0.59 0.50 -0.29 0.00 -1.01 0.00 0.00 57.07 56.86 1uf3 s TYR 149 Cb 0.38 0.07 -0.10 0.00 -0.11 0.00 0.00 41.96 42.20 1uf3 s TYR 149 CO -0.22 -0.10 1.11 -1.25 -1.11 0.00 0.00 175.55 173.98 1uf3 s PRO 150 N 0.15 4.56 0.13 -1.71 0.04 -1.26 -4.78 135.00 132.12 1uf3 s PRO 150 Ca -0.00 1.82 0.04 0.00 0.04 0.00 0.00 61.00 62.89 1uf3 s PRO 150 Cb -0.02 -3.11 -0.04 0.00 0.04 0.00 0.00 34.50 31.38 1uf3 s PRO 150 CO -0.00 0.13 0.13 0.15 0.04 0.00 0.00 177.00 177.45 1uf3 s LYS 151 N -1.59 2.94 -0.16 4.56 1.02 -1.26 -1.83 119.74 123.42 1uf3 s LYS 151 Ca 0.46 -0.77 -0.00 0.00 0.02 0.00 0.00 55.97 55.68 1uf3 s LYS 151 Cb -0.32 -2.71 0.03 0.00 -0.52 0.00 0.00 37.83 34.32 1uf3 s LYS 151 CO 0.41 0.52 -0.08 0.42 -0.92 0.00 0.00 175.35 175.70 1uf3 s ILE 152 N -1.61 1.27 -0.06 2.17 1.01 -0.72 0.08 121.20 123.35 1uf3 s ILE 152 Ca 0.31 -0.62 -0.03 0.00 0.00 0.00 0.00 60.65 60.30 1uf3 s ILE 152 Cb -0.11 -1.35 -0.04 0.00 0.01 0.00 0.00 42.46 40.98 1uf3 s ILE 152 CO 0.23 0.25 0.10 -0.36 0.00 0.00 0.00 174.94 175.16 1uf3 s PHE 153 N 1.58 3.40 -0.20 3.97 0.08 0.21 -1.70 117.98 125.32 1uf3 s PHE 153 Ca 0.02 0.33 -0.01 0.00 0.12 0.00 0.00 56.93 57.39 1uf3 s PHE 153 Cb -0.14 -1.82 0.01 0.00 -0.57 0.00 0.00 43.02 40.49 1uf3 s PHE 153 CO -0.08 0.61 -0.14 -0.51 -0.10 0.00 0.00 175.22 175.00 1uf3 s LEU 154 N -1.37 2.44 0.05 -0.37 1.43 0.03 -0.81 118.68 120.09 1uf3 s LEU 154 Ca 0.19 -0.54 0.03 0.00 -1.03 0.00 0.00 54.13 52.78 1uf3 s LEU 154 Cb -0.12 -1.59 -0.03 0.00 0.03 0.00 0.00 46.19 44.49 1uf3 s LEU 154 CO 0.09 -0.01 -0.11 -0.36 0.23 0.00 0.00 176.35 176.20 1uf3 s PHE 155 N 1.36 0.91 -0.16 0.29 2.99 -0.55 -1.14 117.98 121.68 1uf3 s PHE 155 Ca 0.05 -0.46 -0.21 0.00 0.00 0.00 0.00 56.93 56.31 1uf3 s PHE 155 Cb -0.14 -0.53 -0.18 0.00 0.00 0.00 0.00 43.02 42.18 1uf3 s PHE 155 CO -0.09 -0.02 0.37 1.25 -0.00 0.00 0.00 175.22 176.73 1uf3 h HIS 156 N 4.49 0.00 -0.34 0.36 -0.00 -1.76 -3.19 115.15 114.71 1uf3 h HIS 156 Ca -0.38 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 59.99 1uf3 h HIS 156 Cb 1.20 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.61 1uf3 h HIS 156 CO 0.63 0.99 0.00 2.41 -0.00 0.00 0.00 177.93 181.96 1uf3 n THR 157 N -4.56 0.00 -4.31 6.26 -1.04 -1.26 -2.19 114.28 107.18 1uf3 n THR 157 Ca -0.18 0.00 -0.17 0.00 -2.04 0.00 0.00 64.05 61.66 1uf3 n THR 157 Cb 0.49 -0.31 -0.10 0.00 -1.82 0.00 0.00 70.33 68.59 1uf3 n THR 157 CO 0.00 0.00 0.00 -2.16 -0.64 0.00 0.00 175.07 172.27 1uf3 s PRO 159 N -0.54 1.23 0.20 -2.82 0.04 -1.26 -4.85 135.00 127.00 1uf3 s PRO 159 Ca 0.00 -1.53 -0.30 0.00 0.04 0.00 0.00 61.00 59.21 1uf3 s PRO 159 Cb 0.00 -0.95 -0.08 0.00 0.04 0.00 0.00 34.50 33.50 1uf3 s PRO 159 CO 0.00 0.15 1.17 -0.47 0.04 0.00 0.00 177.00 177.89 1uf3 s TYR 160 N -3.04 3.47 -0.31 0.56 5.04 0.43 -4.18 117.35 119.31 1uf3 s TYR 160 Ca 0.20 1.49 -0.02 0.00 -2.44 0.00 0.00 57.07 56.30 1uf3 s TYR 160 Cb 0.00 -3.39 0.11 0.00 0.35 0.00 0.00 41.96 39.03 1uf3 s TYR 160 CO 0.05 -1.03 0.14 -1.58 -1.34 0.00 0.00 175.55 171.78 1uf3 s HIS 161 N -0.24 0.97 -0.49 4.97 5.65 -1.16 -4.76 115.29 120.23 1uf3 s HIS 161 Ca 0.51 -1.38 -0.46 0.00 0.25 0.00 0.00 55.06 53.98 1uf3 s HIS 161 Cb -0.32 -1.25 -0.20 0.00 -1.18 0.00 0.00 32.58 29.63 1uf3 s HIS 161 CO 0.37 -0.84 1.70 1.17 -0.65 0.00 0.00 174.74 176.49 1uf3 n LYS 162 N 4.84 0.07 -0.11 2.88 3.00 -1.26 -0.72 118.16 126.86 1uf3 n LYS 162 Ca -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 58.31 58.32 1uf3 n LYS 162 Cb 0.41 -1.54 0.00 0.00 0.00 0.00 0.00 35.03 33.90 1uf3 n LYS 162 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1uf3 n GLY 163 N 4.58 1.86 0.96 3.14 0.00 -1.26 -4.81 105.19 109.66 1uf3 n GLY 163 Ca 0.35 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.35 1uf3 n GLY 163 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1uf3 n LEU 164 N 0.00 0.10 -3.25 0.99 4.77 0.11 -4.93 117.00 114.79 1uf3 n LEU 164 Ca 0.00 0.02 -0.24 0.00 -0.03 0.00 0.00 56.01 55.75 1uf3 n LEU 164 Cb 0.00 -0.04 -0.08 0.00 -2.33 0.00 0.00 43.42 40.97 1uf3 n LEU 164 CO 0.00 0.01 -0.29 -3.20 -1.33 0.00 0.00 177.39 172.58 1uf3 n ASN 165 N -3.06 -0.23 0.00 -1.43 5.15 -0.78 -4.97 115.26 109.93 1uf3 n ASN 165 Ca -0.02 -2.58 0.03 0.00 -0.60 0.00 0.00 54.58 51.41 1uf3 n ASN 165 Cb 0.51 -0.50 0.21 0.00 -0.53 0.00 0.00 39.78 39.46 1uf3 n ASN 165 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 1uf3 n GLU 166 N 2.01 0.59 0.00 1.20 1.02 -1.26 -0.99 120.64 123.22 1uf3 n GLU 166 Ca 0.24 0.00 0.10 0.00 -0.02 0.00 0.00 57.16 57.48 1uf3 n GLU 166 Cb 0.51 -1.18 -0.07 0.00 -0.02 0.00 0.00 31.44 30.68 1uf3 n GLU 166 CO 0.00 0.00 0.00 1.04 1.18 0.00 0.00 177.13 179.35 1uf3 n GLN 167 N -0.68 0.74 -0.79 3.49 1.13 -1.26 -4.97 117.38 115.03 1uf3 n GLN 167 Ca 0.05 -0.35 -0.30 0.00 -1.94 0.00 0.00 57.00 54.46 1uf3 n GLN 167 Cb 0.02 -1.44 0.18 0.00 0.11 0.00 0.00 30.24 29.12 1uf3 n GLN 167 CO 0.00 0.00 0.00 0.20 -1.44 0.00 0.00 177.06 175.82 1uf3 s GLY 168 N -2.69 1.62 -0.06 1.08 0.00 -0.16 -4.95 107.32 102.16 1uf3 s GLY 168 Ca 0.11 0.19 -0.30 0.00 0.00 0.00 0.00 44.72 44.72 1uf3 s GLY 168 CO 0.72 0.72 1.02 -0.45 0.00 0.00 0.00 173.10 175.10 1uf3 s SER 169 N -2.83 7.27 0.36 1.64 0.15 -1.26 -3.91 113.70 115.12 1uf3 s SER 169 Ca 0.66 1.62 0.16 0.00 0.70 0.00 0.00 55.95 59.08 1uf3 s SER 169 Cb -0.22 -2.56 0.67 0.00 -1.71 0.00 0.00 66.02 62.20 1uf3 s SER 169 CO 0.60 -0.39 1.76 0.45 1.20 0.00 0.00 173.24 176.85 1uf3 h HIS 170 N 7.01 0.00 -0.28 3.44 3.86 -1.92 0.14 115.15 127.40 1uf3 h HIS 170 Ca -0.35 0.00 -0.13 0.00 -1.16 0.00 0.00 60.37 58.72 1uf3 h HIS 170 Cb 1.18 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 29.64 1uf3 h HIS 170 CO 0.70 0.42 -0.35 0.93 0.86 0.00 0.00 177.93 180.49 1uf3 h GLU 171 N 0.00 0.73 -0.45 2.45 4.39 -1.97 -0.35 114.58 119.37 1uf3 h GLU 171 Ca -0.00 -0.41 -0.10 0.00 0.34 0.00 0.00 59.36 59.19 1uf3 h GLU 171 Cb 0.83 0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 29.50 1uf3 h GLU 171 CO 0.05 1.03 -0.10 0.28 -1.16 0.00 0.00 179.01 179.12 1uf3 h VAL 172 N 0.47 1.27 -0.84 3.13 2.07 -1.91 -1.32 116.25 119.12 1uf3 h VAL 172 Ca 0.04 -1.21 0.01 0.00 0.82 0.00 0.00 66.70 66.35 1uf3 h VAL 172 Cb 0.93 1.12 -0.04 0.00 -1.52 0.00 0.00 31.29 31.79 1uf3 h VAL 172 CO 0.08 0.41 0.55 0.00 0.02 0.00 0.00 177.57 178.64 1uf3 h ALA 173 N 0.88 1.07 -0.73 1.67 0.00 -1.31 -1.70 119.26 119.13 1uf3 h ALA 173 Ca 0.12 -0.06 0.05 0.00 0.00 0.00 0.00 54.91 55.01 1uf3 h ALA 173 Cb 0.64 -0.34 -0.05 0.00 0.00 0.00 0.00 17.79 18.03 1uf3 h ALA 173 CO 0.04 0.48 0.44 1.25 0.00 0.00 0.00 179.25 181.46 1uf3 h HIS 174 N 1.14 0.82 -0.68 0.00 6.17 -0.60 0.47 115.15 122.47 1uf3 h HIS 174 Ca 0.31 0.02 -0.00 0.00 0.71 0.00 0.00 60.37 61.41 1uf3 h HIS 174 Cb -0.12 -0.26 -0.03 0.00 2.52 0.00 0.00 27.41 29.51 1uf3 h HIS 174 CO -0.01 0.43 0.42 -0.07 0.71 0.00 0.00 177.93 179.41 1uf3 h LEU 175 N 0.83 0.81 -0.29 0.26 3.38 -0.49 0.22 115.31 120.03 1uf3 h LEU 175 Ca 0.31 -0.05 -0.04 0.00 0.09 0.00 0.00 57.88 58.19 1uf3 h LEU 175 Cb 0.11 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.64 1uf3 h LEU 175 CO -0.15 0.63 0.03 0.40 0.09 0.00 0.00 178.44 179.44 1uf3 h ILE 176 N 0.93 1.24 -0.59 1.22 2.04 -0.70 -1.37 117.51 120.28 1uf3 h ILE 176 Ca 0.25 -0.83 -0.01 0.00 1.00 0.00 0.00 64.86 65.26 1uf3 h ILE 176 Cb -0.04 1.23 -0.03 0.00 -0.74 0.00 0.00 36.82 37.23 1uf3 h ILE 176 CO -0.05 0.27 0.33 0.50 0.00 0.00 0.00 178.15 179.20 1uf3 h LYS 177 N 0.30 0.80 -0.17 2.37 3.64 -0.52 0.39 116.57 123.38 1uf3 h LYS 177 Ca 0.09 -0.08 -0.08 0.00 -1.27 0.00 0.00 60.65 59.31 1uf3 h LYS 177 Cb 0.36 -0.17 -0.00 0.00 -0.41 0.00 0.00 32.23 32.02 1uf3 h LYS 177 CO 0.01 0.59 -0.20 1.15 -2.27 0.00 0.00 179.45 178.72 1uf3 h THR 178 N 0.81 1.34 0.00 1.00 2.02 -0.78 -3.34 112.91 113.97 1uf3 h THR 178 Ca 0.21 -1.39 0.00 0.00 0.77 0.00 0.00 66.41 66.00 1uf3 h THR 178 Cb 0.01 1.86 0.00 0.00 -1.74 0.00 0.00 68.15 68.28 1uf3 h THR 178 CO -0.04 0.42 -0.99 1.41 0.37 0.00 0.00 175.52 176.69 1uf3 n HIS 179 N -4.47 0.15 -3.99 3.16 8.25 -0.53 -5.00 115.22 112.79 1uf3 n HIS 179 Ca -0.06 0.04 -0.26 0.00 -0.26 0.00 0.00 57.72 57.18 1uf3 n HIS 179 Cb 0.41 -0.32 -0.03 0.00 1.12 0.00 0.00 29.99 31.17 1uf3 n HIS 179 CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 1uf3 n ASN 180 N -1.81 -0.38 -4.75 0.41 3.02 0.13 -4.89 115.26 107.00 1uf3 n ASN 180 Ca 0.03 -1.04 -0.37 0.00 -0.03 0.00 0.00 54.58 53.16 1uf3 n ASN 180 Cb 0.40 -2.88 0.04 0.00 -0.61 0.00 0.00 39.78 36.74 1uf3 n ASN 180 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1uf3 s PRO 181 N -6.64 2.99 0.12 3.52 0.04 -1.26 -4.73 135.00 129.04 1uf3 s PRO 181 Ca 0.02 1.97 -0.13 0.00 0.04 0.00 0.00 61.00 62.90 1uf3 s PRO 181 Cb -0.01 -2.03 -0.06 0.00 0.04 0.00 0.00 34.50 32.44 1uf3 s PRO 181 CO 0.90 -1.23 1.45 1.25 0.04 0.00 0.00 177.00 179.41 1uf3 h LEU 182 N 1.05 0.85 -8.14 -3.56 7.12 -0.69 -3.38 115.31 108.56 1uf3 h LEU 182 Ca -0.51 -0.46 -0.47 0.00 0.13 0.00 0.00 57.88 56.57 1uf3 h LEU 182 Cb 1.30 -0.24 -0.30 0.00 -0.53 0.00 0.00 40.66 40.90 1uf3 h LEU 182 CO 0.56 1.14 -0.81 -0.22 -0.13 0.00 0.00 178.44 178.98 1uf3 s LEU 183 N -8.96 1.97 -0.10 2.25 2.96 -1.11 -1.34 118.68 114.35 1uf3 s LEU 183 Ca -0.12 -0.24 0.01 0.00 -0.22 0.00 0.00 54.13 53.57 1uf3 s LEU 183 Cb 0.10 -0.68 0.02 0.00 0.50 0.00 0.00 46.19 46.12 1uf3 s LEU 183 CO 0.85 0.14 -0.13 -0.69 -1.32 0.00 0.00 176.35 175.20 1uf3 s VAL 184 N -0.18 1.33 -0.13 1.68 1.01 0.35 -0.62 120.40 123.83 1uf3 s VAL 184 Ca 0.03 -0.54 -0.03 0.00 0.00 0.00 0.00 61.98 61.44 1uf3 s VAL 184 Cb -0.06 -1.24 -0.03 0.00 0.00 0.00 0.00 36.38 35.05 1uf3 s VAL 184 CO -0.00 0.41 -0.01 -0.76 0.00 0.00 0.00 175.10 174.74 1uf3 s LEU 185 N 1.08 3.43 0.10 3.92 1.43 0.01 0.08 118.68 128.74 1uf3 s LEU 185 Ca -0.05 -0.00 0.02 0.00 -1.03 0.00 0.00 54.13 53.06 1uf3 s LEU 185 Cb -0.15 -1.82 -0.04 0.00 0.03 0.00 0.00 46.19 44.22 1uf3 s LEU 185 CO -0.02 0.25 -0.07 0.68 0.23 0.00 0.00 176.35 177.42 1uf3 s VAL 186 N -0.10 0.72 0.43 -1.59 -7.23 -0.62 -1.48 120.40 110.53 1uf3 s VAL 186 Ca 0.03 -1.93 -0.22 0.00 -1.81 0.00 0.00 61.98 58.05 1uf3 s VAL 186 Cb -0.13 -1.67 -0.09 0.00 0.56 0.00 0.00 36.38 35.05 1uf3 s VAL 186 CO 0.02 -0.86 1.02 0.00 -0.31 0.00 0.00 175.10 174.98 1uf3 s ALA 187 N -3.56 3.01 0.00 1.32 0.00 -0.93 -4.16 121.76 117.44 1uf3 s ALA 187 Ca 0.12 0.61 0.00 0.00 0.00 0.00 0.00 51.96 52.69 1uf3 s ALA 187 Cb 0.05 -3.24 0.00 0.00 0.00 0.00 0.00 23.12 19.93 1uf3 s ALA 187 CO -0.04 -0.18 0.00 0.41 0.00 0.00 0.00 175.76 175.95 1uf3 n GLY 188 N 0.00 3.26 3.84 0.00 0.00 -1.26 -4.93 105.19 106.10 1uf3 n GLY 188 Ca 0.07 -0.55 -0.38 0.00 0.00 0.00 0.00 46.02 45.16 1uf3 n GLY 188 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1uf3 s LYS 189 N -2.00 3.84 0.00 1.61 2.20 -1.26 -3.01 119.74 121.12 1uf3 s LYS 189 Ca 0.00 0.33 0.00 0.00 -0.36 0.00 0.00 55.97 55.94 1uf3 s LYS 189 Cb 0.00 -3.22 0.00 0.00 -1.51 0.00 0.00 37.83 33.10 1uf3 s LYS 189 CO 0.00 0.70 0.00 0.41 -0.36 0.00 0.00 175.35 176.10 1uf3 n GLY 190 N 1.85 -1.11 3.69 5.54 0.00 -1.26 -4.92 105.19 108.98 1uf3 n GLY 190 Ca -0.15 -0.70 -0.44 0.00 0.00 0.00 0.00 46.02 44.73 1uf3 n GLY 190 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1uf3 n GLN 191 N 0.97 2.56 -3.56 1.61 3.00 -1.26 -4.68 117.38 116.01 1uf3 n GLN 191 Ca 0.00 0.93 -0.09 0.00 -0.01 0.00 0.00 57.00 57.83 1uf3 n GLN 191 Cb 0.00 -2.78 -0.02 0.00 0.00 0.00 0.00 30.24 27.44 1uf3 n GLN 191 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 177.06 175.47 1uf3 s LYS 192 N 2.21 1.25 -0.05 -1.09 -2.85 -0.46 -5.02 119.74 113.74 1uf3 s LYS 192 Ca 0.81 -0.54 -0.23 0.00 -1.00 0.00 0.00 55.97 55.01 1uf3 s LYS 192 Cb -0.56 0.52 0.05 0.00 -2.06 0.00 0.00 37.83 35.78 1uf3 s LYS 192 CO 0.38 -0.56 0.51 -3.38 0.10 0.00 0.00 175.35 172.41 1uf3 s HIS 193 N -3.57 -0.45 0.00 1.78 -3.43 -1.26 -0.68 115.29 107.67 1uf3 s HIS 193 Ca 0.05 0.80 0.00 0.00 -0.80 0.00 0.00 55.06 55.11 1uf3 s HIS 193 Cb -0.02 0.26 0.00 0.00 -1.43 0.00 0.00 32.58 31.39 1uf3 s HIS 193 CO -0.07 -0.49 0.00 0.39 -2.00 0.00 0.00 174.74 172.57 1uf3 n GLU 194 N 1.23 0.00 -3.03 -0.38 -0.58 -0.78 -5.02 120.64 112.07 1uf3 n GLU 194 Ca -0.20 0.00 0.04 0.00 -0.42 0.00 0.00 57.16 56.58 1uf3 n GLU 194 Cb 0.56 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.44 1uf3 n GLU 194 CO 0.00 0.00 0.00 -1.17 -0.48 0.00 0.00 177.13 175.48 1uf3 s LEU 196 N 0.00 -0.65 0.00 -4.62 2.96 0.29 -1.07 118.68 115.59 1uf3 s LEU 196 Ca 0.00 -0.09 0.00 0.00 -0.22 0.00 0.00 54.13 53.82 1uf3 s LEU 196 Cb 0.00 1.15 0.00 0.00 0.50 0.00 0.00 46.19 47.84 1uf3 s LEU 196 CO 0.00 -0.10 0.00 0.61 -1.32 0.00 0.00 176.35 175.54 1uf3 n GLY 197 N 4.62 2.15 0.16 7.98 0.00 -1.26 -1.95 105.19 116.88 1uf3 n GLY 197 Ca 0.08 -0.38 0.13 0.00 0.00 0.00 0.00 46.02 45.85 1uf3 n GLY 197 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1uf3 n ALA 198 N 10.94 3.02 -2.58 4.61 0.00 -1.26 -4.89 120.51 130.35 1uf3 n ALA 198 Ca 0.00 -0.34 -0.38 0.00 0.00 0.00 0.00 53.44 52.72 1uf3 n ALA 198 Cb 0.00 -1.21 -0.06 0.00 0.00 0.00 0.00 19.45 18.18 1uf3 n ALA 198 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1uf3 s SER 199 N -2.59 6.75 -0.43 0.00 0.01 -0.82 -4.87 113.70 111.74 1uf3 s SER 199 Ca 0.23 0.90 -0.23 0.00 1.31 0.00 0.00 55.95 58.15 1uf3 s SER 199 Cb 0.19 -2.26 0.02 0.00 0.21 0.00 0.00 66.02 64.18 1uf3 s SER 199 CO 0.53 0.19 0.79 0.86 0.41 0.00 0.00 173.24 176.03 1uf3 s TRP 200 N -0.38 3.01 -0.31 2.43 -0.00 -0.45 -0.55 118.94 122.69 1uf3 s TRP 200 Ca 0.24 0.25 -0.12 0.00 -0.00 0.00 0.00 56.10 56.48 1uf3 s TRP 200 Cb -0.16 -3.63 -0.03 0.00 -0.00 0.00 0.00 33.47 29.65 1uf3 s TRP 200 CO 0.12 -0.94 0.21 0.08 -0.00 0.00 0.00 176.95 176.41 1uf3 s VAL 201 N 3.28 5.19 -0.10 5.86 1.01 -0.23 -0.50 120.40 134.91 1uf3 s VAL 201 Ca 0.30 -0.09 0.02 0.00 0.00 0.00 0.00 61.98 62.22 1uf3 s VAL 201 Cb -0.12 -3.58 -0.01 0.00 0.00 0.00 0.00 36.38 32.66 1uf3 s VAL 201 CO 0.22 0.11 -0.18 -0.69 0.00 0.00 0.00 175.10 174.56 1uf3 s VAL 202 N 1.72 2.67 -0.44 2.92 1.01 0.11 -1.87 120.40 126.53 1uf3 s VAL 202 Ca 0.06 -0.82 -0.09 0.00 0.00 0.00 0.00 61.98 61.13 1uf3 s VAL 202 Cb -0.17 -2.07 0.09 0.00 0.00 0.00 0.00 36.38 34.24 1uf3 s VAL 202 CO 0.10 0.55 0.29 -0.69 0.00 0.00 0.00 175.10 175.35 1uf3 s VAL 203 N 0.07 4.23 -0.07 2.92 1.01 0.14 -1.59 120.40 127.11 1uf3 s VAL 203 Ca -0.07 -1.53 0.28 0.00 0.00 0.00 0.00 61.98 60.66 1uf3 s VAL 203 Cb -0.15 -3.65 0.34 0.00 0.00 0.00 0.00 36.38 32.92 1uf3 s VAL 203 CO 0.05 -0.60 1.83 1.55 0.00 0.00 0.00 175.10 177.93 1uf3 h PRO 204 N 8.42 0.00 0.00 2.72 0.13 -1.80 -1.21 132.00 140.26 1uf3 h PRO 204 Ca -0.22 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.91 1uf3 h PRO 204 Cb 1.08 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.21 1uf3 h PRO 204 CO 0.79 0.05 0.00 0.41 -0.23 0.00 0.00 178.00 179.02 1uf3 n GLY 205 N 0.43 3.44 3.50 1.56 0.00 -1.24 -2.87 105.19 110.01 1uf3 n GLY 205 Ca 0.02 -1.87 -0.37 0.00 0.00 0.00 0.00 46.02 43.80 1uf3 n GLY 205 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1uf3 s ASP 206 N 0.00 5.42 0.34 1.61 -1.08 -1.17 -1.19 116.67 120.60 1uf3 s ASP 206 Ca 0.00 -0.14 0.17 0.00 -0.52 0.00 0.00 52.55 52.07 1uf3 s ASP 206 Cb 0.00 -1.98 0.49 0.00 -1.46 0.00 0.00 42.92 39.97 1uf3 s ASP 206 CO 0.00 -0.03 1.64 0.25 0.52 0.00 0.00 175.17 177.55 1uf3 h LEU 207 N 8.22 0.00 -2.70 -1.34 5.85 -0.39 -1.22 115.31 123.73 1uf3 h LEU 207 Ca -0.37 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.35 1uf3 h LEU 207 Cb 1.18 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.21 1uf3 h LEU 207 CO 0.57 0.44 0.00 0.77 -0.34 0.00 0.00 178.44 179.88 1uf3 h SER 208 N 0.00 0.00 -0.36 1.25 4.64 -1.67 1.33 113.55 118.73 1uf3 h SER 208 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1uf3 h SER 208 Cb 1.06 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.15 1uf3 h SER 208 CO 0.06 0.00 0.00 1.21 -0.87 0.00 0.00 176.83 177.23 1uf3 n GLU 209 N -2.94 3.48 -0.85 4.77 4.07 -0.94 -4.96 120.64 123.28 1uf3 n GLU 209 Ca -0.03 -2.89 0.00 0.00 -0.06 0.00 0.00 57.16 54.18 1uf3 n GLU 209 Cb 0.07 -1.93 0.00 0.00 -0.06 0.00 0.00 31.44 29.52 1uf3 n GLU 209 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1uf3 n GLY 210 N -0.09 0.28 3.83 8.31 0.00 0.46 -4.85 105.19 113.13 1uf3 n GLY 210 Ca 0.23 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.92 1uf3 n GLY 210 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1uf3 s GLU 211 N -0.95 4.14 0.06 1.61 2.02 -0.51 0.13 118.70 125.21 1uf3 s GLU 211 Ca 0.00 0.92 -0.27 0.00 0.02 0.00 0.00 54.97 55.65 1uf3 s GLU 211 Cb 0.00 -2.34 0.09 0.00 0.10 0.00 0.00 34.13 31.98 1uf3 s GLU 211 CO 0.00 0.08 0.77 1.52 0.02 0.00 0.00 175.26 177.65 1uf3 s TYR 212 N -2.05 -0.43 0.12 1.61 -0.85 -1.01 -3.45 117.35 111.29 1uf3 s TYR 212 Ca 0.57 0.29 0.04 0.00 -0.52 0.00 0.00 57.07 57.46 1uf3 s TYR 212 Cb -0.10 0.54 -0.04 0.00 0.38 0.00 0.00 41.96 42.74 1uf3 s TYR 212 CO 0.16 -0.66 -0.11 -1.12 -1.52 0.00 0.00 175.55 172.30 1uf3 s SER 213 N -2.52 1.65 -0.29 -0.18 0.01 -0.31 -1.50 113.70 110.57 1uf3 s SER 213 Ca 0.03 -0.89 0.03 0.00 1.31 0.00 0.00 55.95 56.42 1uf3 s SER 213 Cb -0.01 -0.01 0.07 0.00 0.21 0.00 0.00 66.02 66.28 1uf3 s SER 213 CO -0.10 -0.28 -0.05 -0.22 0.41 0.00 0.00 173.24 173.00 1uf3 s LEU 214 N -2.74 3.85 0.37 2.44 2.96 0.89 -0.69 118.68 125.77 1uf3 s LEU 214 Ca 0.10 -1.58 -0.19 0.00 -0.22 0.00 0.00 54.13 52.25 1uf3 s LEU 214 Cb -0.01 -1.59 -0.10 0.00 0.50 0.00 0.00 46.19 44.99 1uf3 s LEU 214 CO 0.01 -0.25 0.86 -0.76 -1.32 0.00 0.00 176.35 174.88 1uf3 s LEU 215 N 1.07 4.02 -0.41 -0.68 1.02 0.73 -0.86 118.68 123.58 1uf3 s LEU 215 Ca -0.03 1.52 0.03 0.00 0.02 0.00 0.00 54.13 55.67 1uf3 s LEU 215 Cb -0.20 -4.30 0.11 0.00 0.02 0.00 0.00 46.19 41.83 1uf3 s LEU 215 CO -0.05 -0.27 0.15 -0.62 0.02 0.00 0.00 176.35 175.57 1uf3 s ASP 216 N -2.17 4.73 0.28 2.29 -1.08 -0.13 -1.89 116.67 118.71 1uf3 s ASP 216 Ca 0.58 -2.41 0.02 0.00 -0.52 0.00 0.00 52.55 50.21 1uf3 s ASP 216 Cb -0.10 -1.67 0.58 0.00 -1.46 0.00 0.00 42.92 40.27 1uf3 s ASP 216 CO 0.16 -0.36 1.81 -0.07 0.52 0.00 0.00 175.17 177.23 1uf3 h LEU 217 N 7.33 0.85 0.03 -1.34 3.38 -1.03 0.17 115.31 124.70 1uf3 h LEU 217 Ca -0.06 0.06 -0.00 0.00 0.09 0.00 0.00 57.88 57.97 1uf3 h LEU 217 Cb 0.98 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 41.63 1uf3 h LEU 217 CO 0.60 0.42 -0.01 -0.09 0.09 0.00 0.00 178.44 179.44 1uf3 h ARG 218 N 0.90 -0.03 0.00 1.13 2.43 -1.92 -3.19 114.38 113.70 1uf3 h ARG 218 Ca 0.51 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.68 1uf3 h ARG 218 Cb 0.58 0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.14 1uf3 h ARG 218 CO -0.30 0.24 -0.25 0.00 -1.51 0.00 0.00 179.97 178.15 1uf3 n ALA 219 N -2.25 2.57 -3.48 2.80 0.00 -1.10 -4.92 120.51 114.12 1uf3 n ALA 219 Ca -0.08 -0.12 -0.24 0.00 0.00 0.00 0.00 53.44 52.99 1uf3 n ALA 219 Cb 0.16 -1.35 0.06 0.00 0.00 0.00 0.00 19.45 18.32 1uf3 n ALA 219 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1uf3 n ARG 220 N -2.13 -6.78 -4.27 0.00 1.74 0.58 -4.99 116.66 100.82 1uf3 n ARG 220 Ca 0.05 0.81 -0.19 0.00 -0.77 0.00 0.00 57.85 57.75 1uf3 n ARG 220 Cb 0.42 -5.79 -0.11 0.00 -1.02 0.00 0.00 32.46 25.96 1uf3 n ARG 220 CO 0.00 0.00 0.00 0.15 -1.52 0.00 0.00 177.63 176.26 1uf3 s LYS 221 N -6.19 1.11 0.12 5.56 1.02 -1.17 -5.00 119.74 115.18 1uf3 s LYS 221 Ca 0.52 -1.31 0.03 0.00 0.02 0.00 0.00 55.97 55.24 1uf3 s LYS 221 Cb -0.24 -1.02 -0.04 0.00 -0.52 0.00 0.00 37.83 36.01 1uf3 s LYS 221 CO 0.65 0.20 -0.09 -0.48 -0.92 0.00 0.00 175.35 174.70 1uf3 s LEU 222 N -2.57 2.48 -0.13 3.17 2.34 -1.26 -0.95 118.68 121.75 1uf3 s LEU 222 Ca 0.12 -0.94 -0.01 0.00 0.06 0.00 0.00 54.13 53.35 1uf3 s LEU 222 Cb -0.05 -0.26 -0.02 0.00 -0.56 0.00 0.00 46.19 45.30 1uf3 s LEU 222 CO 0.04 -0.34 -0.08 -0.70 -1.06 0.00 0.00 176.35 174.21 1uf3 s GLU 223 N -3.42 3.38 0.18 1.48 2.12 -0.04 -4.95 118.70 117.45 1uf3 s GLU 223 Ca 0.11 -0.59 0.04 0.00 0.36 0.00 0.00 54.97 54.89 1uf3 s GLU 223 Cb 0.01 -2.74 -0.04 0.00 0.26 0.00 0.00 34.13 31.63 1uf3 s GLU 223 CO -0.01 0.32 0.24 0.95 -0.54 0.00 0.00 175.26 176.21 1uf3 s THR 224 N 0.12 4.94 0.36 -1.70 -4.23 -1.26 -0.07 115.64 113.80 1uf3 s THR 224 Ca -0.03 -0.94 -0.16 0.00 -1.18 0.00 0.00 61.69 59.38 1uf3 s THR 224 Cb -0.14 -3.57 0.04 0.00 1.34 0.00 0.00 72.50 70.17 1uf3 s THR 224 CO 0.04 -0.16 0.75 -0.83 -0.54 0.00 0.00 174.62 173.88 1uf3 s GLY 225 N -3.36 0.35 -0.06 3.99 0.00 -0.56 -4.96 107.32 102.72 1uf3 s GLY 225 Ca 0.33 -0.71 -0.14 0.00 0.00 0.00 0.00 44.72 44.20 1uf3 s GLY 225 CO 0.26 -0.31 0.32 0.21 0.00 0.00 0.00 173.10 173.58 1uf3 s ASN 226 N -3.05 -0.26 -0.12 1.64 3.84 -1.26 -2.41 114.94 113.33 1uf3 s ASN 226 Ca 0.16 0.31 0.08 0.00 0.21 0.00 0.00 52.86 53.62 1uf3 s ASN 226 Cb -0.05 0.46 0.44 0.00 -0.55 0.00 0.00 41.25 41.55 1uf3 s ASN 226 CO 0.11 -0.33 1.20 1.33 -2.79 0.00 0.00 177.10 176.62 1uf3 n VAL 227 N 1.87 1.44 0.16 -5.21 0.24 0.35 -4.97 118.33 112.20 1uf3 n VAL 227 Ca -0.18 -0.75 0.01 0.00 -2.04 0.00 0.00 64.34 61.38 1uf3 n VAL 227 Cb 0.57 -0.33 0.07 0.00 -1.47 0.00 0.00 33.84 32.68 1uf3 n VAL 227 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23