#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 1.08 -5.22 5.56 2.43 -2.00 -3.43 114.38 112.81 1uf3 h ARG 3 Ca 0.00 -0.31 -0.61 0.00 -0.81 0.00 0.00 59.98 58.24 1uf3 h ARG 3 Cb 0.00 -0.11 -0.33 0.00 -0.42 0.00 0.00 29.97 29.11 1uf3 h ARG 3 CO 0.00 1.02 -0.86 0.99 -1.51 0.00 0.00 179.97 179.62 1uf3 s THR 4 N -5.11 1.69 0.16 0.20 2.01 -1.26 -2.92 115.64 110.41 1uf3 s THR 4 Ca -0.12 -0.82 -0.32 0.00 0.31 0.00 0.00 61.69 60.74 1uf3 s THR 4 Cb 0.14 -1.47 -0.10 0.00 0.01 0.00 0.00 72.50 71.08 1uf3 s THR 4 CO 0.85 0.48 1.61 -0.69 -0.69 0.00 0.00 174.62 176.18 1uf3 s VAL 5 N 0.29 2.55 0.00 3.82 1.01 -0.37 -4.85 120.40 122.85 1uf3 s VAL 5 Ca -0.13 0.37 0.00 0.00 0.00 0.00 0.00 61.98 62.22 1uf3 s VAL 5 Cb -0.15 -3.23 0.00 0.00 0.00 0.00 0.00 36.38 32.99 1uf3 s VAL 5 CO 0.05 0.03 0.00 -1.14 0.00 0.00 0.00 175.10 174.04 1uf3 n ARG 6 N 4.13 0.00 -3.67 2.72 0.63 -1.26 -4.92 116.66 114.29 1uf3 n ARG 6 Ca 0.14 0.00 -0.37 0.00 -0.92 0.00 0.00 57.85 56.70 1uf3 n ARG 6 Cb 0.38 -0.54 -0.12 0.00 0.45 0.00 0.00 32.46 32.63 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 -1.85 3.15 -0.18 -0.14 1.51 -1.26 -0.97 117.35 117.61 1uf3 s TYR 7 Ca 0.00 -0.16 -0.01 0.00 -1.01 0.00 0.00 57.07 55.89 1uf3 s TYR 7 Cb 0.00 -2.31 0.00 0.00 -0.11 0.00 0.00 41.96 39.54 1uf3 s TYR 7 CO 0.00 -0.27 -0.14 0.42 -1.11 0.00 0.00 175.55 174.45 1uf3 s ILE 8 N 1.69 2.61 -0.26 2.71 1.01 -0.99 0.59 121.20 128.56 1uf3 s ILE 8 Ca 0.07 -0.76 -0.22 0.00 0.00 0.00 0.00 60.65 59.73 1uf3 s ILE 8 Cb -0.16 -2.13 -0.01 0.00 0.01 0.00 0.00 42.46 40.18 1uf3 s ILE 8 CO 0.07 0.50 0.73 -0.22 0.00 0.00 0.00 174.94 176.03 1uf3 s LEU 9 N 1.17 4.08 0.11 2.97 2.96 -0.01 -0.44 118.68 129.51 1uf3 s LEU 9 Ca 0.01 0.83 0.03 0.00 -0.22 0.00 0.00 54.13 54.78 1uf3 s LEU 9 Cb -0.14 -3.02 -0.04 0.00 0.50 0.00 0.00 46.19 43.49 1uf3 s LEU 9 CO -0.06 -0.47 -0.08 0.00 -1.32 0.00 0.00 176.35 174.42 1uf3 s ALA 10 N 2.71 1.09 0.18 5.97 0.00 0.56 -1.85 121.76 130.42 1uf3 s ALA 10 Ca 0.31 -1.31 -0.23 0.00 0.00 0.00 0.00 51.96 50.72 1uf3 s ALA 10 Cb -0.15 0.10 0.07 0.00 0.00 0.00 0.00 23.12 23.14 1uf3 s ALA 10 CO 0.09 -0.15 0.98 -0.08 0.00 0.00 0.00 175.76 176.59 1uf3 s THR 11 N -3.19 0.00 0.16 0.00 -1.32 -1.07 -1.06 115.64 109.15 1uf3 s THR 11 Ca 0.10 -0.66 -0.08 0.00 -1.21 0.00 0.00 61.69 59.85 1uf3 s THR 11 Cb 0.02 -2.35 -0.01 0.00 -1.51 0.00 0.00 72.50 68.65 1uf3 s THR 11 CO -0.02 0.00 0.25 -0.94 -2.21 0.00 0.00 174.62 171.69 1uf3 s SER 12 N -3.10 0.08 -1.38 8.08 1.04 -0.33 -2.02 113.70 116.07 1uf3 s SER 12 Ca 0.16 -0.92 -0.02 0.00 0.48 0.00 0.00 55.95 55.64 1uf3 s SER 12 Cb -0.02 0.41 0.01 0.00 0.10 0.00 0.00 66.02 66.53 1uf3 s SER 12 CO 0.04 -0.87 0.61 -3.20 0.98 0.00 0.00 173.24 170.80 1uf3 n ASN 13 N -0.20 -1.16 0.00 7.02 5.15 0.25 -0.73 115.26 125.59 1uf3 n ASN 13 Ca -0.07 -0.90 0.00 0.00 -0.60 0.00 0.00 54.58 53.01 1uf3 n ASN 13 Cb 0.63 -3.59 0.00 0.00 -0.53 0.00 0.00 39.78 36.29 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 -4.36 0.00 0.00 1.20 -0.04 -0.99 -3.32 135.00 127.49 1uf3 n PRO 14 Ca -0.27 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.19 1uf3 n PRO 14 Cb 0.66 -0.02 0.00 0.00 -0.04 0.00 0.00 33.50 34.10 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 0.16 0.00 3.57 0.55 0.00 -0.33 -4.27 105.19 104.87 1uf3 n GLY 16 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 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 6.51 0.43 1.61 -1.08 -1.26 -4.78 116.67 118.11 1uf3 s ASP 17 Ca 0.00 -2.06 0.19 0.00 -0.52 0.00 0.00 52.55 50.17 1uf3 s ASP 17 Cb 0.00 -2.58 1.00 0.00 -1.46 0.00 0.00 42.92 39.88 1uf3 s ASP 17 CO 0.00 -1.50 1.92 -0.07 0.52 0.00 0.00 175.17 176.03 1uf3 h LEU 18 N 13.34 0.00 -0.38 -1.34 3.38 -1.96 -1.96 115.31 126.38 1uf3 h LEU 18 Ca 0.35 0.00 -0.09 0.00 0.09 0.00 0.00 57.88 58.24 1uf3 h LEU 18 Cb 0.92 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.66 1uf3 h LEU 18 CO 1.42 0.26 -0.10 -0.08 0.09 0.00 0.00 178.44 180.03 1uf3 h GLU 19 N 0.00 0.73 -0.61 1.13 4.81 -1.99 -0.94 114.58 117.71 1uf3 h GLU 19 Ca -0.00 -0.28 -0.04 0.00 -0.13 0.00 0.00 59.36 58.90 1uf3 h GLU 19 Cb 0.55 -0.04 -0.03 0.00 0.63 0.00 0.00 28.75 29.86 1uf3 h GLU 19 CO 0.03 0.88 0.22 0.00 -0.73 0.00 0.00 179.01 179.41 1uf3 h ALA 20 N 0.83 1.23 -0.18 2.92 0.00 -1.84 -2.14 119.26 120.09 1uf3 h ALA 20 Ca 0.10 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.82 1uf3 h ALA 20 Cb 0.61 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1uf3 h ALA 20 CO 0.04 0.55 0.07 1.25 0.00 0.00 0.00 179.25 181.16 1uf3 h LEU 21 N 0.89 0.25 -0.94 0.00 6.46 -1.10 -1.25 115.31 119.61 1uf3 h LEU 21 Ca 0.20 -0.17 0.04 0.00 -0.12 0.00 0.00 57.88 57.83 1uf3 h LEU 21 Cb 0.22 -0.06 -0.06 0.00 -0.73 0.00 0.00 40.66 40.03 1uf3 h LEU 21 CO -0.01 0.35 0.61 -0.33 -0.62 0.00 0.00 178.44 178.44 1uf3 h GLU 22 N 0.13 1.15 -0.29 1.25 5.08 -0.99 -0.85 114.58 120.05 1uf3 h GLU 22 Ca 0.06 -0.07 -0.13 0.00 -1.00 0.00 0.00 59.36 58.21 1uf3 h GLU 22 Cb 0.18 -0.26 -0.01 0.00 0.50 0.00 0.00 28.75 29.16 1uf3 h GLU 22 CO -0.00 0.76 -0.37 0.87 -1.00 0.00 0.00 179.01 179.27 1uf3 h LYS 23 N 1.19 0.67 -0.65 2.33 1.57 -1.14 -0.18 116.57 120.37 1uf3 h LYS 23 Ca 0.38 -0.33 -0.01 0.00 -1.87 0.00 0.00 60.65 58.82 1uf3 h LYS 23 Cb 0.01 -0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.29 1uf3 h LYS 23 CO -0.12 0.93 0.37 0.35 -0.57 0.00 0.00 179.45 180.41 1uf3 h PHE 24 N 0.56 0.87 -0.20 -1.35 3.57 -0.61 -2.26 116.94 117.52 1uf3 h PHE 24 Ca 0.05 -0.01 -0.19 0.00 3.53 0.00 0.00 57.97 61.36 1uf3 h PHE 24 Cb 0.89 -0.28 -0.00 0.00 2.79 0.00 0.00 35.95 39.35 1uf3 h PHE 24 CO 0.04 0.61 -0.62 0.28 -2.23 0.00 0.00 178.31 176.39 1uf3 h VAL 25 N 0.88 1.30 -0.94 1.41 2.07 -1.07 -3.03 116.25 116.87 1uf3 h VAL 25 Ca 0.23 -1.85 0.03 0.00 0.82 0.00 0.00 66.70 65.93 1uf3 h VAL 25 Cb 0.01 1.80 -0.05 0.00 -1.52 0.00 0.00 31.29 31.52 1uf3 h VAL 25 CO -0.04 0.58 0.62 0.11 0.02 0.00 0.00 177.57 178.86 1uf3 h LYS 26 N 0.52 1.17 -0.00 1.57 1.79 -0.69 -2.64 116.57 118.29 1uf3 h LYS 26 Ca -0.01 -0.07 0.00 0.00 -2.18 0.00 0.00 60.65 58.39 1uf3 h LYS 26 Cb 1.20 -0.26 0.00 0.00 -1.58 0.00 0.00 32.23 31.59 1uf3 h LYS 26 CO 0.12 0.77 -0.27 1.47 -1.08 0.00 0.00 179.45 180.47 1uf3 n LEU 27 N -4.43 0.49 -0.18 2.94 -0.00 -0.88 -4.31 117.00 110.63 1uf3 n LEU 27 Ca 0.12 0.05 -0.01 0.00 -0.00 0.00 0.00 56.01 56.18 1uf3 n LEU 27 Cb 0.09 -0.26 0.09 0.00 -0.00 0.00 0.00 43.42 43.33 1uf3 n LEU 27 CO 0.35 0.10 0.93 0.00 -0.00 0.00 0.00 177.39 178.78 1uf3 h ALA 28 N 3.27 0.66 -0.59 1.47 0.00 -1.34 -2.23 119.26 120.49 1uf3 h ALA 28 Ca 0.00 0.10 0.10 0.00 0.00 0.00 0.00 54.91 55.12 1uf3 h ALA 28 Cb 0.47 0.12 -0.08 0.00 0.00 0.00 0.00 17.79 18.30 1uf3 h ALA 28 CO 0.00 -0.27 0.17 -1.35 0.00 0.00 0.00 179.25 177.79 1uf3 h PRO 29 N 0.29 0.31 0.00 0.00 0.11 -1.77 -2.13 132.00 128.81 1uf3 h PRO 29 Ca 0.28 -0.02 -0.02 0.00 0.11 0.00 0.00 66.00 66.35 1uf3 h PRO 29 Cb 0.38 -0.07 -0.00 0.00 0.11 0.00 0.00 31.00 31.41 1uf3 h PRO 29 CO -0.34 0.20 -0.09 -0.44 -0.21 0.00 0.00 178.00 177.13 1uf3 h ASP 30 N 0.32 0.00 1.62 -2.05 3.32 -1.69 -2.65 116.42 115.29 1uf3 h ASP 30 Ca 0.30 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.35 1uf3 h ASP 30 Cb 0.42 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.97 1uf3 h ASP 30 CO -0.35 0.09 0.00 0.71 -1.72 0.00 0.00 179.24 177.97 1uf3 h THR 31 N 0.00 0.00 -0.16 0.35 1.35 -1.17 -3.47 112.91 109.81 1uf3 h THR 31 Ca -0.00 -0.72 -0.07 0.00 -0.55 0.00 0.00 66.41 65.07 1uf3 h THR 31 Cb 0.21 1.70 -0.03 0.00 -1.73 0.00 0.00 68.15 68.31 1uf3 h THR 31 CO 0.01 0.00 -0.06 0.61 -0.25 0.00 0.00 175.52 175.83 1uf3 n GLY 32 N 0.93 0.65 3.67 5.82 0.00 -1.00 -4.99 105.19 110.28 1uf3 n GLY 32 Ca 0.04 -0.57 -0.40 0.00 0.00 0.00 0.00 46.02 45.08 1uf3 n GLY 32 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1uf3 n ALA 33 N 1.06 0.92 -0.00 4.61 0.00 -1.25 -4.81 120.51 121.04 1uf3 n ALA 33 Ca -0.03 0.21 0.07 0.00 0.00 0.00 0.00 53.44 53.69 1uf3 n ALA 33 Cb 0.15 -2.21 -0.14 0.00 0.00 0.00 0.00 19.45 17.25 1uf3 n ALA 33 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1uf3 n ASP 34 N 0.02 0.19 -3.71 0.00 8.00 0.20 -5.00 116.55 116.24 1uf3 n ASP 34 Ca 0.09 0.08 -0.08 0.00 0.71 0.00 0.00 54.79 55.58 1uf3 n ASP 34 Cb 0.41 1.49 -0.02 0.00 -0.02 0.00 0.00 41.12 42.98 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 -3.31 -1.41 -0.03 2.24 0.00 -1.11 -4.33 121.76 113.81 1uf3 s ALA 35 Ca -0.07 0.03 0.05 0.00 0.00 0.00 0.00 51.96 51.97 1uf3 s ALA 35 Cb 0.12 0.81 -0.01 0.00 0.00 0.00 0.00 23.12 24.04 1uf3 s ALA 35 CO 0.87 -0.95 -0.17 0.42 0.00 0.00 0.00 175.76 175.93 1uf3 s ILE 36 N -3.74 1.38 -0.09 0.00 1.01 -0.09 -0.83 121.20 118.84 1uf3 s ILE 36 Ca 0.08 -0.71 0.03 0.00 0.00 0.00 0.00 60.65 60.05 1uf3 s ILE 36 Cb -0.04 -1.17 0.00 0.00 0.01 0.00 0.00 42.46 41.26 1uf3 s ILE 36 CO 0.00 0.40 -0.20 0.00 0.00 0.00 0.00 174.94 175.14 1uf3 s ALA 37 N -0.14 1.84 -0.04 9.38 0.00 -0.77 -0.94 121.76 131.10 1uf3 s ALA 37 Ca 0.00 -0.78 0.00 0.00 0.00 0.00 0.00 51.96 51.19 1uf3 s ALA 37 Cb -0.09 -0.71 0.03 0.00 0.00 0.00 0.00 23.12 22.34 1uf3 s ALA 37 CO 0.01 0.23 -0.01 -1.17 0.00 0.00 0.00 175.76 174.83 1uf3 s LEU 38 N 0.42 1.07 -0.02 0.00 0.20 -0.30 -2.61 118.68 117.44 1uf3 s LEU 38 Ca -0.17 -0.06 0.00 0.00 0.69 0.00 0.00 54.13 54.60 1uf3 s LEU 38 Cb -0.17 -0.32 -0.04 0.00 -0.43 0.00 0.00 46.19 45.24 1uf3 s LEU 38 CO 0.07 -0.11 0.01 -0.63 -0.29 0.00 0.00 176.35 175.40 1uf3 s ILE 39 N 1.19 4.26 0.52 6.68 1.01 -0.85 -2.71 121.20 131.29 1uf3 s ILE 39 Ca -0.07 -0.49 -0.09 0.00 0.00 0.00 0.00 60.65 60.00 1uf3 s ILE 39 Cb -0.13 -2.88 0.13 0.00 0.01 0.00 0.00 42.46 39.59 1uf3 s ILE 39 CO -0.02 0.43 0.41 0.61 0.00 0.00 0.00 174.94 176.37 1uf3 n GLY 40 N 1.55 -2.92 3.73 6.18 0.00 -0.44 -0.58 105.19 112.72 1uf3 n GLY 40 Ca -0.15 -1.41 -0.41 0.00 0.00 0.00 0.00 46.02 44.04 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 -2.62 6.82 0.00 1.61 0.01 -1.26 -1.97 114.94 117.54 1uf3 s ASN 41 Ca 0.28 2.45 0.26 0.00 -0.71 0.00 0.00 52.86 55.14 1uf3 s ASN 41 Cb -0.03 -2.61 1.20 0.00 0.41 0.00 0.00 41.25 40.21 1uf3 s ASN 41 CO 0.22 -0.60 1.86 0.18 -1.51 0.00 0.00 177.10 177.25 1uf3 n LEU 42 N 2.83 0.00 -4.97 0.60 4.77 -1.26 -2.35 117.00 116.63 1uf3 n LEU 42 Ca 0.07 0.42 -0.21 0.00 -0.03 0.00 0.00 56.01 56.26 1uf3 n LEU 42 Cb 0.42 -0.42 -0.01 0.00 -2.33 0.00 0.00 43.42 41.07 1uf3 n LEU 42 CO 0.59 -0.05 0.04 -2.84 -1.33 0.00 0.00 177.39 173.80 1uf3 s PRO 44 N -2.84 3.37 0.25 3.23 0.02 -1.26 -1.19 135.00 136.58 1uf3 s PRO 44 Ca 0.17 -0.71 -0.03 0.00 0.02 0.00 0.00 61.00 60.45 1uf3 s PRO 44 Cb 0.17 -2.82 0.49 0.00 0.02 0.00 0.00 34.50 32.37 1uf3 s PRO 44 CO 0.45 0.27 1.73 -0.22 -0.33 0.00 0.00 177.00 178.90 1uf3 h LYS 45 N 0.99 0.45 0.00 5.54 3.64 -1.88 -1.95 116.57 123.37 1uf3 h LYS 45 Ca -0.50 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 58.85 1uf3 h LYS 45 Cb 1.23 -0.10 0.00 0.00 -0.41 0.00 0.00 32.23 32.95 1uf3 h LYS 45 CO 0.59 0.30 0.00 0.00 -2.27 0.00 0.00 179.45 178.07 1uf3 h ALA 46 N 1.56 1.00 -2.49 5.00 0.00 -1.88 -3.43 119.26 119.03 1uf3 h ALA 46 Ca 0.43 0.00 -0.53 0.00 0.00 0.00 0.00 54.91 54.81 1uf3 h ALA 46 Cb 0.67 0.00 0.19 0.00 0.00 0.00 0.00 17.79 18.65 1uf3 h ALA 46 CO -0.41 0.00 0.22 0.00 0.00 0.00 0.00 179.25 179.07 1uf3 n ALA 47 N -2.02 -0.44 -2.75 0.00 0.00 -0.73 -5.03 120.51 109.53 1uf3 n ALA 47 Ca -0.01 -0.41 -0.33 0.00 0.00 0.00 0.00 53.44 52.70 1uf3 n ALA 47 Cb 0.17 -2.20 -0.07 0.00 0.00 0.00 0.00 19.45 17.35 1uf3 n ALA 47 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1uf3 s LYS 48 N -4.18 2.19 0.19 0.00 -0.14 -1.26 -4.93 119.74 111.62 1uf3 s LYS 48 Ca 0.70 -2.41 -0.16 0.00 -1.36 0.00 0.00 55.97 52.74 1uf3 s LYS 48 Cb -0.27 -1.42 0.17 0.00 -1.68 0.00 0.00 37.83 34.62 1uf3 s LYS 48 CO 0.54 -0.40 1.63 0.77 -0.76 0.00 0.00 175.35 177.12 1uf3 h SER 49 N 1.35 -0.64 -0.60 2.83 0.02 -1.96 0.10 113.55 114.65 1uf3 h SER 49 Ca -0.43 0.17 0.17 0.00 -0.84 0.00 0.00 61.79 60.87 1uf3 h SER 49 Cb 1.32 0.38 -0.02 0.00 0.14 0.00 0.00 62.40 64.21 1uf3 h SER 49 CO 0.72 -0.21 0.43 -0.09 -1.14 0.00 0.00 176.83 176.54 1uf3 h ARG 50 N -0.05 0.01 -0.31 3.45 2.43 -1.97 0.65 114.38 118.58 1uf3 h ARG 50 Ca 0.25 -0.00 -0.13 0.00 -0.81 0.00 0.00 59.98 59.29 1uf3 h ARG 50 Cb 0.44 -0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 29.98 1uf3 h ARG 50 CO -0.57 0.00 -0.33 -0.44 -1.51 0.00 0.00 179.97 177.12 1uf3 h ASP 51 N 0.01 0.83 -0.30 -3.80 3.32 -1.37 -2.51 116.42 112.59 1uf3 h ASP 51 Ca 0.29 -0.48 -0.07 0.00 0.02 0.00 0.00 57.03 56.79 1uf3 h ASP 51 Cb 1.14 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 40.44 1uf3 h ASP 51 CO -0.01 1.14 -0.04 1.88 -1.72 0.00 0.00 179.24 180.49 1uf3 h TYR 52 N 0.53 0.72 -0.75 4.55 -1.99 -0.74 -1.40 116.97 117.90 1uf3 h TYR 52 Ca 0.05 -0.10 -0.01 0.00 2.00 0.00 0.00 58.73 60.66 1uf3 h TYR 52 Cb 0.91 -0.20 -0.04 0.00 2.00 0.00 0.00 36.73 39.41 1uf3 h TYR 52 CO 0.07 0.71 0.42 0.00 -0.00 0.00 0.00 178.16 179.36 1uf3 h ALA 53 N 1.33 0.97 -0.29 3.88 0.00 -1.10 0.26 119.26 124.31 1uf3 h ALA 53 Ca 0.12 -0.11 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 1uf3 h ALA 53 Cb 0.46 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 1uf3 h ALA 53 CO 0.02 0.47 0.06 0.00 0.00 0.00 0.00 179.25 179.80 1uf3 h ALA 54 N 1.22 0.38 -0.15 0.00 0.00 -1.02 -1.32 119.26 118.38 1uf3 h ALA 54 Ca 0.27 -0.18 0.04 0.00 0.00 0.00 0.00 54.91 55.04 1uf3 h ALA 54 Cb 0.02 -0.11 -0.05 0.00 0.00 0.00 0.00 17.79 17.65 1uf3 h ALA 54 CO -0.04 0.06 -0.14 0.35 0.00 0.00 0.00 179.25 179.47 1uf3 h PHE 55 N 0.30 -0.36 -0.30 0.00 3.57 -0.68 -2.06 116.94 117.41 1uf3 h PHE 55 Ca 0.09 0.02 -0.08 0.00 3.53 0.00 0.00 57.97 61.53 1uf3 h PHE 55 Cb 0.31 0.18 -0.02 0.00 2.79 0.00 0.00 35.95 39.22 1uf3 h PHE 55 CO 0.02 -0.21 -0.15 0.74 -2.23 0.00 0.00 178.31 176.47 1uf3 h PHE 56 N -0.17 0.57 -0.52 0.41 0.05 -0.89 -1.37 116.94 115.02 1uf3 h PHE 56 Ca 0.10 -0.10 -0.03 0.00 3.82 0.00 0.00 57.97 61.77 1uf3 h PHE 56 Cb 0.31 -0.15 -0.02 0.00 2.00 0.00 0.00 35.95 38.09 1uf3 h PHE 56 CO -0.27 0.66 0.22 -0.09 -0.18 0.00 0.00 178.31 178.65 1uf3 h ARG 57 N 0.48 0.76 -0.02 1.51 2.43 -0.84 0.00 114.38 118.70 1uf3 h ARG 57 Ca 0.08 -0.13 -0.00 0.00 -0.81 0.00 0.00 59.98 59.12 1uf3 h ARG 57 Cb 0.55 -0.13 -0.00 0.00 -0.42 0.00 0.00 29.97 29.97 1uf3 h ARG 57 CO 0.03 0.65 0.00 0.82 -1.51 0.00 0.00 179.97 179.97 1uf3 h ILE 58 N 0.69 1.21 -1.00 1.20 2.04 -1.21 -3.17 117.51 117.27 1uf3 h ILE 58 Ca 0.17 -0.61 0.05 0.00 1.00 0.00 0.00 64.86 65.47 1uf3 h ILE 58 Cb 0.16 1.58 -0.06 0.00 -0.74 0.00 0.00 36.82 37.76 1uf3 h ILE 58 CO -0.02 0.16 0.65 0.25 0.00 0.00 0.00 178.15 179.19 1uf3 h LEU 59 N -0.21 1.06 -1.05 1.44 7.12 -1.04 -1.70 115.31 120.93 1uf3 h LEU 59 Ca 0.01 -0.00 0.00 0.00 0.13 0.00 0.00 57.88 58.02 1uf3 h LEU 59 Cb 0.26 -0.23 0.00 0.00 -0.53 0.00 0.00 40.66 40.16 1uf3 h LEU 59 CO 0.00 0.70 0.00 -1.54 -0.13 0.00 0.00 178.44 177.47 1uf3 n SER 60 N -4.48 0.54 0.00 1.25 3.41 -0.03 -2.35 113.62 111.96 1uf3 n SER 60 Ca 0.14 0.70 0.10 0.00 -0.26 0.00 0.00 58.87 59.56 1uf3 n SER 60 Cb 0.14 -0.79 0.44 0.00 -0.26 0.00 0.00 64.21 63.74 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 -2.17 0.04 0.26 4.33 1.02 -0.64 -2.71 120.64 120.76 1uf3 n GLU 61 Ca -0.00 0.14 0.15 0.00 -0.02 0.00 0.00 57.16 57.44 1uf3 n GLU 61 Cb 0.10 -1.50 0.53 0.00 -0.02 0.00 0.00 31.44 30.55 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 2.73 1.00 -6.23 0.62 0.00 -1.65 -3.48 119.26 112.25 1uf3 h ALA 62 Ca 0.00 -0.02 -0.44 0.00 0.00 0.00 0.00 54.91 54.45 1uf3 h ALA 62 Cb 0.33 -0.00 0.05 0.00 0.00 0.00 0.00 17.79 18.17 1uf3 h ALA 62 CO 0.00 0.03 -0.90 0.72 0.00 0.00 0.00 179.25 179.10 1uf3 n HIS 63 N -3.12 -1.87 -3.83 0.00 8.25 -1.10 -4.91 115.22 108.63 1uf3 n HIS 63 Ca 0.01 0.61 -0.11 0.00 -0.26 0.00 0.00 57.72 57.97 1uf3 n HIS 63 Cb 0.38 -3.71 -0.08 0.00 1.12 0.00 0.00 29.99 27.69 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 -6.57 1.30 0.13 2.41 1.43 -1.26 -5.10 118.68 111.02 1uf3 s LEU 64 Ca 0.28 -0.31 -0.33 0.00 -1.03 0.00 0.00 54.13 52.74 1uf3 s LEU 64 Cb -0.09 0.99 -0.12 0.00 0.03 0.00 0.00 46.19 46.99 1uf3 s LEU 64 CO 0.85 -0.54 1.72 -2.65 0.23 0.00 0.00 176.35 175.96 1uf3 n PRO 65 N 0.78 2.47 -4.07 1.29 -0.02 -1.26 -4.80 135.00 129.39 1uf3 n PRO 65 Ca -0.19 0.89 -0.18 0.00 -2.02 0.00 0.00 63.50 62.00 1uf3 n PRO 65 Cb 0.58 -2.72 -0.16 0.00 -0.02 0.00 0.00 33.50 31.18 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 1.84 0.37 0.02 3.45 2.01 -0.15 -0.91 115.64 122.26 1uf3 s THR 66 Ca 0.80 -0.03 0.08 0.00 0.31 0.00 0.00 61.69 62.85 1uf3 s THR 66 Cb -0.59 -0.43 -0.02 0.00 0.01 0.00 0.00 72.50 71.47 1uf3 s THR 66 CO 0.38 0.19 -0.24 0.00 -0.69 0.00 0.00 174.62 174.26 1uf3 s ALA 67 N 0.93 2.02 0.09 7.40 0.00 -0.11 0.58 121.76 132.67 1uf3 s ALA 67 Ca -0.11 -1.13 -0.14 0.00 0.00 0.00 0.00 51.96 50.58 1uf3 s ALA 67 Cb -0.14 -0.45 0.02 0.00 0.00 0.00 0.00 23.12 22.56 1uf3 s ALA 67 CO -0.01 0.48 0.34 1.52 0.00 0.00 0.00 175.76 178.09 1uf3 s TYR 68 N -0.72 -0.12 0.07 0.00 1.13 -0.81 -1.16 117.35 115.75 1uf3 s TYR 68 Ca 0.10 -0.16 0.03 0.00 -1.41 0.00 0.00 57.07 55.63 1uf3 s TYR 68 Cb -0.09 0.16 -0.03 0.00 -1.10 0.00 0.00 41.96 40.90 1uf3 s TYR 68 CO 0.01 -0.62 -0.09 0.14 -2.51 0.00 0.00 175.55 172.48 1uf3 s VAL 69 N -3.45 0.73 0.74 -3.49 -7.23 -1.10 -1.48 120.40 105.12 1uf3 s VAL 69 Ca 0.01 -1.39 -0.12 0.00 -1.81 0.00 0.00 61.98 58.67 1uf3 s VAL 69 Cb 0.02 -1.04 0.04 0.00 0.56 0.00 0.00 36.38 35.96 1uf3 s VAL 69 CO -0.09 -0.49 1.12 -2.16 -0.31 0.00 0.00 175.10 173.16 1uf3 s PRO 70 N -2.29 2.57 0.54 4.82 0.04 -1.26 -1.33 135.00 138.08 1uf3 s PRO 70 Ca -0.01 0.37 0.08 0.00 0.04 0.00 0.00 61.00 61.47 1uf3 s PRO 70 Cb -0.06 -2.00 0.05 0.00 0.04 0.00 0.00 34.50 32.54 1uf3 s PRO 70 CO -0.00 -1.22 0.58 0.20 0.04 0.00 0.00 177.00 176.59 1uf3 s GLY 71 N -4.40 2.04 0.60 0.56 0.00 -1.26 -0.36 107.32 104.50 1uf3 s GLY 71 Ca 0.59 -1.74 0.29 0.00 0.00 0.00 0.00 44.72 43.87 1uf3 s GLY 71 CO 0.51 -1.78 2.08 -2.55 0.00 0.00 0.00 173.10 171.36 1uf3 h PRO 72 N 0.52 0.00 -0.01 2.90 0.11 -1.80 -2.44 132.00 131.28 1uf3 h PRO 72 Ca -0.34 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.77 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 0.49 0.00 -0.50 1.04 -0.21 0.00 0.00 178.00 178.82 1uf3 n GLN 73 N -3.70 0.52 -1.21 1.05 6.02 -1.26 -0.73 117.38 118.07 1uf3 n GLN 73 Ca 0.02 -0.36 -0.35 0.00 -0.01 0.00 0.00 57.00 56.29 1uf3 n GLN 73 Cb 0.36 -1.49 -0.02 0.00 1.02 0.00 0.00 30.24 30.10 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 -0.92 7.03 -4.34 1.08 8.00 -0.92 -3.12 116.55 123.37 1uf3 n ASP 74 Ca 0.08 -2.54 -0.22 0.00 0.71 0.00 0.00 54.79 52.82 1uf3 n ASP 74 Cb 0.36 -1.44 -0.11 0.00 -0.02 0.00 0.00 41.12 39.91 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 2.71 2.05 0.69 2.24 0.00 -1.26 -4.06 121.76 124.13 1uf3 s ALA 75 Ca 0.59 -1.51 -0.15 0.00 0.00 0.00 0.00 51.96 50.89 1uf3 s ALA 75 Cb 0.15 -0.19 0.02 0.00 0.00 0.00 0.00 23.12 23.10 1uf3 s ALA 75 CO -0.05 0.25 1.16 -1.25 0.00 0.00 0.00 175.76 175.87 1uf3 s PRO 76 N -2.81 2.50 0.45 0.00 0.04 -1.21 -4.82 135.00 129.15 1uf3 s PRO 76 Ca 0.16 1.60 0.19 0.00 0.04 0.00 0.00 61.00 62.99 1uf3 s PRO 76 Cb -0.06 -1.89 1.16 0.00 0.04 0.00 0.00 34.50 33.75 1uf3 s PRO 76 CO 0.07 -1.52 1.92 0.97 0.04 0.00 0.00 177.00 178.48 1uf3 h ILE 77 N -0.05 0.74 0.00 0.56 6.09 -0.70 -2.87 117.51 121.29 1uf3 h ILE 77 Ca -0.47 -0.10 -0.01 0.00 -1.37 0.00 0.00 64.86 62.90 1uf3 h ILE 77 Cb 1.27 0.41 -0.00 0.00 0.47 0.00 0.00 36.82 38.98 1uf3 h ILE 77 CO 0.52 0.06 -0.03 -0.50 -3.07 0.00 0.00 178.15 175.12 1uf3 h TRP 78 N 0.30 0.00 -0.02 2.19 4.06 -1.90 -1.91 115.95 118.68 1uf3 h TRP 78 Ca 0.37 0.00 -0.10 0.00 2.06 0.00 0.00 58.89 61.22 1uf3 h TRP 78 Cb 1.01 0.00 0.01 0.00 -1.00 0.00 0.00 29.16 29.17 1uf3 h TRP 78 CO -0.00 0.03 -0.39 0.93 -3.56 0.00 0.00 178.44 175.45 1uf3 h GLU 79 N 0.00 0.29 0.06 0.49 5.08 -1.87 -0.92 114.58 117.72 1uf3 h GLU 79 Ca -0.00 -0.29 -0.00 0.00 -1.00 0.00 0.00 59.36 58.06 1uf3 h GLU 79 Cb 0.45 0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.78 1uf3 h GLU 79 CO 0.00 0.98 -0.03 -0.92 -1.00 0.00 0.00 179.01 178.05 1uf3 h TYR 80 N -0.28 -0.07 -0.42 4.33 3.20 -1.68 -2.09 116.97 119.95 1uf3 h TYR 80 Ca -0.04 -0.00 0.05 0.00 3.14 0.00 0.00 58.73 61.88 1uf3 h TYR 80 Cb 1.11 0.02 -0.05 0.00 1.54 0.00 0.00 36.73 39.36 1uf3 h TYR 80 CO 0.16 0.00 0.15 1.25 -1.64 0.00 0.00 178.16 178.08 1uf3 h LEU 81 N -0.13 0.15 -0.25 2.82 6.46 -1.39 -0.16 115.31 122.81 1uf3 h LEU 81 Ca -0.01 0.05 0.01 0.00 -0.12 0.00 0.00 57.88 57.81 1uf3 h LEU 81 Cb 0.11 0.04 -0.01 0.00 -0.73 0.00 0.00 40.66 40.06 1uf3 h LEU 81 CO 0.01 0.12 0.15 -0.09 -0.62 0.00 0.00 178.44 178.02 1uf3 h ARG 82 N 0.31 0.31 0.00 1.25 9.65 -1.09 0.11 114.38 124.92 1uf3 h ARG 82 Ca 0.20 -0.02 -0.08 0.00 -1.10 0.00 0.00 59.98 58.98 1uf3 h ARG 82 Cb 0.19 -0.07 -0.01 0.00 -1.39 0.00 0.00 29.97 28.69 1uf3 h ARG 82 CO -0.20 0.20 -0.38 0.93 2.80 0.00 0.00 179.97 183.32 1uf3 h GLU 83 N 0.32 0.00 -0.04 0.20 4.39 -1.04 -1.25 114.58 117.15 1uf3 h GLU 83 Ca 0.09 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.77 1uf3 h GLU 83 Cb -0.02 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 28.63 1uf3 h GLU 83 CO -0.03 0.38 -0.04 0.00 -1.16 0.00 0.00 179.01 178.16 1uf3 h ALA 84 N 1.62 0.06 -0.30 3.43 0.00 -0.72 -1.86 119.26 121.49 1uf3 h ALA 84 Ca -0.00 -0.26 0.06 0.00 0.00 0.00 0.00 54.91 54.71 1uf3 h ALA 84 Cb 0.95 -0.01 -0.06 0.00 0.00 0.00 0.00 17.79 18.66 1uf3 h ALA 84 CO 0.05 -0.15 -0.11 0.00 0.00 0.00 0.00 179.25 179.03 1uf3 h ALA 85 N 0.55 0.15 -0.09 0.00 0.00 -0.53 -1.24 119.26 118.10 1uf3 h ALA 85 Ca 0.01 0.12 0.02 0.00 0.00 0.00 0.00 54.91 55.05 1uf3 h ALA 85 Cb 0.54 0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.60 1uf3 h ALA 85 CO 0.01 -0.50 -0.04 -0.91 0.00 0.00 0.00 179.25 177.81 1uf3 h ASN 86 N -0.05 -0.14 -0.09 0.00 2.35 -1.20 -2.42 115.58 114.02 1uf3 h ASN 86 Ca 0.15 0.04 -0.10 0.00 -0.55 0.00 0.00 56.30 55.84 1uf3 h ASN 86 Cb 0.28 0.08 -0.01 0.00 0.05 0.00 0.00 38.32 38.72 1uf3 h ASN 86 CO -0.34 -0.06 -0.25 1.62 -1.65 0.00 0.00 177.43 176.75 1uf3 h VAL 87 N -0.03 1.27 0.00 2.81 3.04 -1.09 -2.64 116.25 119.60 1uf3 h VAL 87 Ca 0.05 -1.28 -0.01 0.00 -1.01 0.00 0.00 66.70 64.45 1uf3 h VAL 87 Cb 0.11 1.33 -0.00 0.00 -2.01 0.00 0.00 31.29 30.72 1uf3 h VAL 87 CO -0.11 0.41 -0.05 -0.33 -1.01 0.00 0.00 177.57 176.48 1uf3 h GLU 88 N 0.46 0.00 -0.15 4.17 5.08 -0.89 0.75 114.58 124.01 1uf3 h GLU 88 Ca 0.07 0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 58.29 1uf3 h GLU 88 Cb 0.68 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.92 1uf3 h GLU 88 CO 0.05 0.05 -0.50 -0.07 -1.00 0.00 0.00 179.01 177.54 1uf3 h LEU 89 N 0.00 0.44 0.05 1.33 3.38 -1.05 -3.14 115.31 116.32 1uf3 h LEU 89 Ca -0.00 -0.22 -0.30 0.00 0.09 0.00 0.00 57.88 57.45 1uf3 h LEU 89 Cb 0.30 -0.13 -0.03 0.00 0.09 0.00 0.00 40.66 40.89 1uf3 h LEU 89 CO 0.01 0.87 -1.64 0.58 0.09 0.00 0.00 178.44 178.35 1uf3 h VAL 90 N 0.32 0.98 -3.02 1.22 2.07 -1.23 -3.42 116.25 113.17 1uf3 h VAL 90 Ca 0.01 -2.74 -0.62 0.00 0.82 0.00 0.00 66.70 64.18 1uf3 h VAL 90 Cb 1.00 2.57 -0.40 0.00 -1.52 0.00 0.00 31.29 32.93 1uf3 h VAL 90 CO 0.09 0.69 -0.71 -1.00 0.02 0.00 0.00 177.57 176.66 1uf3 s HIS 91 N -2.61 2.39 -0.91 1.57 3.76 0.12 -5.00 115.29 114.61 1uf3 s HIS 91 Ca -0.08 -2.71 0.07 0.00 -0.15 0.00 0.00 55.06 52.19 1uf3 s HIS 91 Cb 0.08 -2.11 0.31 0.00 1.11 0.00 0.00 32.58 31.97 1uf3 s HIS 91 CO 0.82 -0.74 1.22 -0.35 -0.85 0.00 0.00 174.74 174.84 1uf3 n PRO 92 N 3.15 0.02 -2.13 8.40 -0.04 -1.19 -4.43 135.00 138.77 1uf3 n PRO 92 Ca 0.12 0.44 -0.42 0.00 -0.04 0.00 0.00 63.50 63.60 1uf3 n PRO 92 Cb 0.35 -1.55 0.00 0.00 -0.04 0.00 0.00 33.50 32.26 1uf3 n PRO 92 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 1uf3 n GLU 93 N -1.59 3.72 0.00 0.54 4.71 -1.26 -5.05 120.64 121.71 1uf3 n GLU 93 Ca 0.01 -3.32 0.00 0.00 -0.01 0.00 0.00 57.16 53.84 1uf3 n GLU 93 Cb 0.06 -2.91 0.00 0.00 -1.01 0.00 0.00 31.44 27.58 1uf3 n GLU 93 CO 0.00 0.00 0.00 -2.13 0.09 0.00 0.00 177.13 175.09 1uf3 n ARG 95 N 3.70 0.00 -2.52 3.49 3.00 0.20 -0.98 116.66 123.55 1uf3 n ARG 95 Ca 0.48 0.00 -0.42 0.00 -0.00 0.00 0.00 57.85 57.91 1uf3 n ARG 95 Cb 0.34 0.00 -0.03 0.00 0.00 0.00 0.00 32.46 32.77 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 7.10 0.00 6.15 2.47 -1.26 -1.92 114.94 127.48 1uf3 s ASN 96 Ca 0.00 1.75 0.11 0.00 0.42 0.00 0.00 52.86 55.14 1uf3 s ASN 96 Cb 0.00 -2.56 0.33 0.00 -1.45 0.00 0.00 41.25 37.57 1uf3 s ASN 96 CO 0.00 -0.55 1.27 1.33 -3.72 0.00 0.00 177.10 175.44 1uf3 n VAL 97 N 4.58 1.00 -1.70 -5.21 0.24 -0.55 -4.82 118.33 111.88 1uf3 n VAL 97 Ca 0.10 -1.00 -0.42 0.00 -2.04 0.00 0.00 64.34 60.98 1uf3 n VAL 97 Cb 0.47 0.50 -0.03 0.00 -1.47 0.00 0.00 33.84 33.31 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 -1.00 1.33 0.00 6.34 5.04 -1.25 -1.45 115.29 124.30 1uf3 s HIS 98 Ca 0.25 -0.27 0.00 0.00 -1.54 0.00 0.00 55.06 53.50 1uf3 s HIS 98 Cb 0.13 -4.18 0.00 0.00 0.04 0.00 0.00 32.58 28.57 1uf3 s HIS 98 CO 0.17 -5.21 0.00 0.39 -2.34 0.00 0.00 174.74 167.75 1uf3 n GLU 99 N 7.67 -0.57 0.00 2.88 1.02 -0.40 -4.92 120.64 126.32 1uf3 n GLU 99 Ca 0.21 0.14 0.00 0.00 -0.02 0.00 0.00 57.16 57.49 1uf3 n GLU 99 Cb 0.42 -3.93 0.00 0.00 -0.02 0.00 0.00 31.44 27.90 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 -2.19 0.00 -3.92 2.62 5.66 -0.53 -4.96 114.28 110.96 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 0.14 0.00 -0.04 0.00 -1.55 0.00 0.00 70.33 68.88 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 -0.94 0.13 0.30 1.09 -0.12 -1.26 -3.73 117.98 113.46 1uf3 s PHE 101 Ca 0.00 -0.52 -0.14 0.00 -0.05 0.00 0.00 56.93 56.22 1uf3 s PHE 101 Cb 0.00 0.37 0.02 0.00 -0.63 0.00 0.00 43.02 42.78 1uf3 s PHE 101 CO 0.00 -1.05 0.62 -0.08 -0.05 0.00 0.00 175.22 174.66 1uf3 s THR 102 N -3.97 0.00 -0.01 -4.49 -1.32 -0.36 -4.99 115.64 100.49 1uf3 s THR 102 Ca 0.17 -1.23 0.08 0.00 -1.21 0.00 0.00 61.69 59.51 1uf3 s THR 102 Cb -0.02 -2.37 -0.02 0.00 -1.51 0.00 0.00 72.50 68.57 1uf3 s THR 102 CO 0.07 0.00 -0.26 -0.36 -2.21 0.00 0.00 174.62 171.86 1uf3 s PHE 103 N -3.44 2.34 0.26 9.09 0.40 -1.26 -0.55 117.98 124.82 1uf3 s PHE 103 Ca 0.19 -0.43 0.09 0.00 -0.60 0.00 0.00 56.93 56.18 1uf3 s PHE 103 Cb -0.03 -1.49 -0.04 0.00 0.51 0.00 0.00 43.02 41.97 1uf3 s PHE 103 CO 0.11 -0.01 0.06 -1.58 0.70 0.00 0.00 175.22 174.49 1uf3 s TRP 104 N -0.64 2.81 0.05 0.36 0.51 0.19 -4.94 118.94 117.29 1uf3 s TRP 104 Ca 0.10 -0.19 -0.37 0.00 -2.12 0.00 0.00 56.10 53.52 1uf3 s TRP 104 Cb -0.10 -1.27 -0.16 0.00 -0.81 0.00 0.00 33.47 31.14 1uf3 s TRP 104 CO -0.01 0.58 1.45 0.54 -0.51 0.00 0.00 176.95 179.01 1uf3 n ARG 105 N -0.98 1.37 0.00 4.98 5.12 -1.26 -1.08 116.66 124.80 1uf3 n ARG 105 Ca -0.07 0.49 0.00 0.00 -1.93 0.00 0.00 57.85 56.35 1uf3 n ARG 105 Cb 0.59 -2.17 0.00 0.00 -1.16 0.00 0.00 32.46 29.71 1uf3 n ARG 105 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1uf3 n GLY 106 N 2.95 -0.90 3.82 -0.13 0.00 -1.15 -1.23 105.19 108.55 1uf3 n GLY 106 Ca 0.19 0.41 -0.37 0.00 0.00 0.00 0.00 46.02 46.25 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 4.15 -0.09 1.61 0.04 -1.26 -4.85 135.00 134.60 1uf3 s PRO 107 Ca 0.00 0.69 0.01 0.00 0.04 0.00 0.00 61.00 61.74 1uf3 s PRO 107 Cb 0.00 -3.11 -0.02 0.00 0.04 0.00 0.00 34.50 31.40 1uf3 s PRO 107 CO 0.00 0.57 -0.11 0.71 0.04 0.00 0.00 177.00 178.21 1uf3 s TYR 108 N -1.26 2.84 -0.40 0.56 1.51 -0.24 -4.23 117.35 116.12 1uf3 s TYR 108 Ca 0.33 -0.23 -0.20 0.00 -1.01 0.00 0.00 57.07 55.95 1uf3 s TYR 108 Cb -0.18 -1.74 0.01 0.00 -0.11 0.00 0.00 41.96 39.94 1uf3 s TYR 108 CO 0.19 0.11 0.63 -1.17 -1.11 0.00 0.00 175.55 174.21 1uf3 s LEU 109 N -0.37 4.40 -0.22 -1.29 2.96 -0.64 -0.64 118.68 122.88 1uf3 s LEU 109 Ca 0.04 -0.14 -0.10 0.00 -0.22 0.00 0.00 54.13 53.71 1uf3 s LEU 109 Cb -0.12 -2.74 -0.05 0.00 0.50 0.00 0.00 46.19 43.78 1uf3 s LEU 109 CO 0.02 -0.69 0.14 -0.69 -1.32 0.00 0.00 176.35 173.81 1uf3 s VAL 110 N 2.75 5.27 0.15 1.68 1.01 0.29 -1.09 120.40 130.46 1uf3 s VAL 110 Ca 0.23 0.15 -0.07 0.00 0.00 0.00 0.00 61.98 62.28 1uf3 s VAL 110 Cb -0.14 -3.44 -0.01 0.00 0.00 0.00 0.00 36.38 32.79 1uf3 s VAL 110 CO 0.17 0.38 0.22 0.00 0.00 0.00 0.00 175.10 175.88 1uf3 s ALA 111 N 0.81 0.14 0.18 5.51 0.00 -0.52 -1.23 121.76 126.66 1uf3 s ALA 111 Ca 0.07 -0.97 -0.24 0.00 0.00 0.00 0.00 51.96 50.82 1uf3 s ALA 111 Cb -0.13 0.80 0.05 0.00 0.00 0.00 0.00 23.12 23.85 1uf3 s ALA 111 CO 0.02 -0.59 0.89 0.20 0.00 0.00 0.00 175.76 176.28 1uf3 s GLY 112 N -2.97 -0.20 -0.24 0.00 0.00 -1.03 -0.78 107.32 102.10 1uf3 s GLY 112 Ca 0.17 0.04 -0.04 0.00 0.00 0.00 0.00 44.72 44.89 1uf3 s GLY 112 CO -0.01 -0.01 0.18 0.14 0.00 0.00 0.00 173.10 173.39 1uf3 s VAL 113 N -3.45 -0.20 0.00 1.40 1.01 -0.69 -1.28 120.40 117.19 1uf3 s VAL 113 Ca 0.12 -0.41 0.00 0.00 0.00 0.00 0.00 61.98 61.69 1uf3 s VAL 113 Cb -0.03 -0.81 0.00 0.00 0.00 0.00 0.00 36.38 35.54 1uf3 s VAL 113 CO 0.03 -0.45 0.00 0.61 0.00 0.00 0.00 175.10 175.29 1uf3 n GLY 114 N 5.29 -0.52 3.26 4.51 0.00 -1.26 -3.82 105.19 112.64 1uf3 n GLY 114 Ca -0.05 -1.72 0.07 0.00 0.00 0.00 0.00 46.02 44.31 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 -1.83 3.62 -0.02 0.00 0.51 -4.69 105.19 107.79 1uf3 n GLY 115 Ca 0.00 -1.27 -0.41 0.00 0.00 0.00 0.00 46.02 44.33 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 -1.01 4.05 -0.58 1.61 2.12 -0.52 -4.15 118.70 120.21 1uf3 s GLU 116 Ca 0.00 0.65 -0.22 0.00 0.36 0.00 0.00 54.97 55.75 1uf3 s GLU 116 Cb 0.00 -3.69 0.06 0.00 0.26 0.00 0.00 34.13 30.76 1uf3 s GLU 116 CO 0.00 -0.57 0.87 0.42 -0.54 0.00 0.00 175.26 175.44 1uf3 s ILE 117 N 2.79 4.50 0.33 -3.70 1.01 -1.26 -0.75 121.20 124.11 1uf3 s ILE 117 Ca 0.31 -0.20 -0.03 0.00 0.00 0.00 0.00 60.65 60.73 1uf3 s ILE 117 Cb -0.15 -4.54 -0.04 0.00 0.01 0.00 0.00 42.46 37.74 1uf3 s ILE 117 CO 0.10 -1.17 0.58 0.00 0.00 0.00 0.00 174.94 174.45 1uf3 s ALA 118 N 3.62 3.62 0.16 9.38 0.00 -0.14 -4.85 121.76 133.55 1uf3 s ALA 118 Ca 0.23 -0.66 -0.16 0.00 0.00 0.00 0.00 51.96 51.37 1uf3 s ALA 118 Cb -0.16 -2.28 0.08 0.00 0.00 0.00 0.00 23.12 20.77 1uf3 s ALA 118 CO 0.14 0.09 1.72 -0.44 0.00 0.00 0.00 175.76 177.27 1uf3 h ASP 119 N 1.23 -0.04 0.00 0.00 5.19 -1.94 0.46 116.42 121.31 1uf3 h ASP 119 Ca -0.48 0.07 0.00 0.00 -0.62 0.00 0.00 57.03 56.00 1uf3 h ASP 119 Cb 1.20 0.10 0.00 0.00 0.18 0.00 0.00 39.33 40.82 1uf3 h ASP 119 CO 0.64 0.01 0.00 -1.84 -3.12 0.00 0.00 179.24 174.94 1uf3 n GLU 120 N -5.12 0.00 0.00 3.56 0.28 -1.26 -3.52 120.64 114.58 1uf3 n GLU 120 Ca 0.02 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.02 1uf3 n GLU 120 Cb 0.17 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.04 1uf3 n GLU 120 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1uf3 n GLY 121 N 0.00 -1.86 3.92 -1.84 0.00 -1.26 -4.49 105.19 99.66 1uf3 n GLY 121 Ca 0.00 -1.56 -0.31 0.00 0.00 0.00 0.00 46.02 44.15 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 3.48 0.55 1.61 0.41 -1.26 -4.71 118.70 118.78 1uf3 s GLU 122 Ca 0.00 -0.37 -0.18 0.00 -0.41 0.00 0.00 54.97 54.02 1uf3 s GLU 122 Cb 0.00 -3.00 -0.06 0.00 -1.78 0.00 0.00 34.13 29.30 1uf3 s GLU 122 CO 0.00 0.58 1.06 -2.14 -0.49 0.00 0.00 175.26 174.27 1uf3 s PRO 123 N -2.56 3.50 -0.06 0.39 0.02 -1.26 -4.70 135.00 130.34 1uf3 s PRO 123 Ca 0.36 1.32 -0.04 0.00 0.02 0.00 0.00 61.00 62.66 1uf3 s PRO 123 Cb -0.13 -2.05 0.02 0.00 0.02 0.00 0.00 34.50 32.36 1uf3 s PRO 123 CO 0.27 -0.68 0.15 -2.00 -0.33 0.00 0.00 177.00 174.41 1uf3 s GLU 124 N -3.65 0.14 0.00 5.54 2.56 0.20 -4.97 118.70 118.52 1uf3 s GLU 124 Ca 0.66 0.26 0.00 0.00 0.00 0.00 0.00 54.97 55.90 1uf3 s GLU 124 Cb -0.17 -0.01 0.00 0.00 2.00 0.00 0.00 34.13 35.95 1uf3 s GLU 124 CO 0.29 -0.07 0.31 0.39 -0.56 0.00 0.00 175.26 175.62 1uf3 n GLU 125 N 3.43 0.10 -0.06 4.30 1.02 -1.06 -0.49 120.64 127.89 1uf3 n GLU 125 Ca -0.17 -0.33 -0.10 0.00 -0.02 0.00 0.00 57.16 56.53 1uf3 n GLU 125 Cb 0.56 -0.55 -0.05 0.00 -0.02 0.00 0.00 31.44 31.39 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 -0.02 0.00 0.09 -0.32 8.25 -1.26 -0.17 115.22 121.78 1uf3 n HIS 126 Ca 0.00 0.00 0.11 0.00 -0.26 0.00 0.00 57.72 57.57 1uf3 n HIS 126 Cb 0.36 -0.46 -0.03 0.00 1.12 0.00 0.00 29.99 30.98 1uf3 n HIS 126 CO 0.00 0.00 0.00 0.39 0.64 0.00 0.00 176.34 177.37 1uf3 n GLU 127 N -3.05 0.61 -3.88 -0.41 -0.58 -1.26 -3.34 120.64 108.73 1uf3 n GLU 127 Ca -0.22 0.07 -0.02 0.00 -0.42 0.00 0.00 57.16 56.57 1uf3 n GLU 127 Cb 0.71 -1.78 0.01 0.00 -0.57 0.00 0.00 31.44 29.82 1uf3 n GLU 127 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1uf3 s ALA 128 N -3.39 -1.72 -0.26 0.62 0.00 -1.26 -4.91 121.76 110.85 1uf3 s ALA 128 Ca -0.02 -0.23 -0.01 0.00 0.00 0.00 0.00 51.96 51.70 1uf3 s ALA 128 Cb 0.10 0.76 0.03 0.00 0.00 0.00 0.00 23.12 24.01 1uf3 s ALA 128 CO 0.81 -1.07 -0.06 -0.51 0.00 0.00 0.00 175.76 174.92 1uf3 s LEU 129 N -3.41 3.30 -0.05 0.00 1.43 0.09 -2.56 118.68 117.48 1uf3 s LEU 129 Ca 0.22 -1.00 -0.02 0.00 -1.03 0.00 0.00 54.13 52.30 1uf3 s LEU 129 Cb -0.02 -1.65 0.03 0.00 0.03 0.00 0.00 46.19 44.58 1uf3 s LEU 129 CO 0.04 -0.15 0.08 -0.60 0.23 0.00 0.00 176.35 175.95 1uf3 s ARG 130 N 1.28 -0.02 -0.13 1.70 3.52 0.36 -1.44 118.95 124.21 1uf3 s ARG 130 Ca -0.02 0.35 0.00 0.00 -0.13 0.00 0.00 55.73 55.94 1uf3 s ARG 130 Cb -0.17 -0.33 0.02 0.00 -1.56 0.00 0.00 34.95 32.90 1uf3 s ARG 130 CO -0.04 -0.25 -0.12 0.71 -0.81 0.00 0.00 175.30 174.78 1uf3 s TYR 131 N 1.70 1.92 0.88 5.12 1.51 0.07 -0.63 117.35 127.92 1uf3 s TYR 131 Ca -0.02 -1.03 -0.11 0.00 -1.01 0.00 0.00 57.07 54.90 1uf3 s TYR 131 Cb -0.12 -1.46 0.12 0.00 -0.11 0.00 0.00 41.96 40.39 1uf3 s TYR 131 CO -0.04 -0.60 1.10 -1.25 -1.11 0.00 0.00 175.55 173.65 1uf3 s PRO 132 N 1.50 1.33 0.25 -1.71 0.04 -1.26 -0.97 135.00 134.19 1uf3 s PRO 132 Ca 0.04 1.11 -0.04 0.00 0.04 0.00 0.00 61.00 62.14 1uf3 s PRO 132 Cb -0.13 -1.80 0.49 0.00 0.04 0.00 0.00 34.50 33.10 1uf3 s PRO 132 CO -0.09 -2.27 1.69 0.00 0.04 0.00 0.00 177.00 176.37 1uf3 h ALA 133 N -1.58 1.02 -0.45 8.56 0.00 -0.12 -1.48 119.26 125.21 1uf3 h ALA 133 Ca -0.47 0.16 0.13 0.00 0.00 0.00 0.00 54.91 54.73 1uf3 h ALA 133 Cb 1.27 0.20 -0.02 0.00 0.00 0.00 0.00 17.79 19.24 1uf3 h ALA 133 CO 0.50 -0.32 0.34 0.11 0.00 0.00 0.00 179.25 179.89 1uf3 h TRP 134 N 0.31 0.00 0.02 0.00 5.08 -1.87 -0.29 115.95 119.20 1uf3 h TRP 134 Ca 0.43 0.00 -0.26 0.00 1.08 0.00 0.00 58.89 60.14 1uf3 h TRP 134 Cb 0.73 0.00 0.02 0.00 -3.00 0.00 0.00 29.16 26.90 1uf3 h TRP 134 CO -0.23 0.00 -1.04 0.28 -1.28 0.00 0.00 178.44 176.17 1uf3 h VAL 135 N 0.00 1.32 -0.49 0.12 2.07 -1.60 -2.02 116.25 115.65 1uf3 h VAL 135 Ca 0.21 -2.35 -0.13 0.00 0.82 0.00 0.00 66.70 65.26 1uf3 h VAL 135 Cb 0.90 2.44 -0.01 0.00 -1.52 0.00 0.00 31.29 33.09 1uf3 h VAL 135 CO -0.00 0.72 -0.19 0.00 0.02 0.00 0.00 177.57 178.11 1uf3 h ALA 136 N 0.51 0.74 -0.59 1.67 0.00 -1.07 -1.77 119.26 118.75 1uf3 h ALA 136 Ca -0.12 -0.38 -0.03 0.00 0.00 0.00 0.00 54.91 54.38 1uf3 h ALA 136 Cb 1.69 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 19.28 1uf3 h ALA 136 CO 0.20 0.67 0.23 1.49 0.00 0.00 0.00 179.25 181.83 1uf3 h GLU 137 N 0.85 0.86 -0.52 0.00 4.81 -1.17 -2.55 114.58 116.86 1uf3 h GLU 137 Ca 0.12 -0.14 -0.10 0.00 -0.13 0.00 0.00 59.36 59.11 1uf3 h GLU 137 Cb 0.76 -0.15 -0.02 0.00 0.63 0.00 0.00 28.75 29.97 1uf3 h GLU 137 CO 0.06 0.71 -0.07 -0.92 -0.73 0.00 0.00 179.01 178.06 1uf3 h TYR 138 N 0.84 1.02 -0.31 0.92 3.20 -0.94 -1.96 116.97 119.74 1uf3 h TYR 138 Ca 0.20 -0.18 -0.03 0.00 3.14 0.00 0.00 58.73 61.85 1uf3 h TYR 138 Cb 0.18 -0.26 -0.01 0.00 1.54 0.00 0.00 36.73 38.17 1uf3 h TYR 138 CO 0.01 0.95 0.06 0.00 -1.64 0.00 0.00 178.16 177.54 1uf3 h ARG 139 N 0.84 0.50 0.00 1.82 2.47 -0.98 -3.14 114.38 115.90 1uf3 h ARG 139 Ca 0.14 -0.13 -0.04 0.00 -1.26 0.00 0.00 59.98 58.70 1uf3 h ARG 139 Cb 0.59 -0.06 -0.01 0.00 -1.65 0.00 0.00 29.97 28.84 1uf3 h ARG 139 CO 0.04 0.59 -0.17 -0.07 0.56 0.00 0.00 179.97 180.92 1uf3 h LEU 140 N 0.33 0.00 -2.83 3.04 3.38 -1.37 -3.14 115.31 114.72 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 0.32 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.07 1uf3 h LEU 140 CO 0.00 0.17 -0.00 0.07 0.09 0.00 0.00 178.44 178.77 1uf3 h LYS 141 N 0.00 0.00 0.00 1.13 2.10 -1.30 0.98 116.57 119.48 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 0.79 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 32.12 1uf3 h LYS 141 CO 0.02 0.00 -0.10 0.00 -2.00 0.00 0.00 179.45 177.37 1uf3 h ALA 142 N 2.00 1.17 0.00 0.07 0.00 -1.70 -2.29 119.26 118.52 1uf3 h ALA 142 Ca -0.00 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.82 1uf3 h ALA 142 Cb 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.82 1uf3 h ALA 142 CO 0.00 0.13 0.00 -0.07 0.00 0.00 0.00 179.25 179.31 1uf3 h LEU 143 N 0.00 0.00 0.00 0.00 3.38 -1.03 -1.97 115.31 115.70 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 0.38 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.13 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 -2.35 0.00 0.26 1.13 7.02 -0.86 -0.84 117.44 121.81 1uf3 n TRP 144 Ca 0.02 0.00 0.12 0.00 -1.02 0.00 0.00 57.50 56.61 1uf3 n TRP 144 Cb 0.22 -0.30 0.13 0.00 -2.42 0.00 0.00 31.31 28.94 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 -1.73 -0.99 4.39 -1.56 -3.33 114.58 111.35 1uf3 h GLU 145 Ca 0.00 0.00 -0.52 0.00 0.34 0.00 0.00 59.36 59.18 1uf3 h GLU 145 Cb 0.15 0.00 -0.41 0.00 -0.10 0.00 0.00 28.75 28.39 1uf3 h GLU 145 CO 0.00 0.00 -0.90 1.28 -1.16 0.00 0.00 179.01 178.23 1uf3 n LEU 146 N -2.74 3.19 0.08 1.33 4.77 -0.02 -4.93 117.00 118.67 1uf3 n LEU 146 Ca 0.03 -5.00 0.11 0.00 -0.03 0.00 0.00 56.01 51.12 1uf3 n LEU 146 Cb 0.52 -0.07 0.45 0.00 -2.33 0.00 0.00 43.42 41.99 1uf3 n LEU 146 CO 0.36 2.14 0.85 2.29 -1.33 0.00 0.00 177.39 181.70 1uf3 n LYS 147 N -0.17 0.14 -1.38 3.23 2.85 -1.14 -4.00 118.16 117.69 1uf3 n LYS 147 Ca 0.28 0.29 -0.32 0.00 -1.05 0.00 0.00 58.31 57.50 1uf3 n LYS 147 Cb 0.61 -1.73 0.05 0.00 -0.65 0.00 0.00 35.03 33.32 1uf3 n LYS 147 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 177.40 176.95 1uf3 n ASP 148 N -1.98 7.35 -3.99 -5.58 5.75 -1.26 -4.90 116.55 111.93 1uf3 n ASP 148 Ca 0.04 -3.61 -0.15 0.00 -0.01 0.00 0.00 54.79 51.05 1uf3 n ASP 148 Cb 0.27 -1.03 -0.13 0.00 -1.03 0.00 0.00 41.12 39.19 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 -3.32 0.52 0.45 2.11 1.51 -1.26 -5.11 117.35 112.25 1uf3 s TYR 149 Ca 0.55 -0.21 -0.22 0.00 -1.01 0.00 0.00 57.07 56.18 1uf3 s TYR 149 Cb 0.44 -0.33 -0.08 0.00 -0.11 0.00 0.00 41.96 41.87 1uf3 s TYR 149 CO -0.11 -0.03 1.06 -1.25 -1.11 0.00 0.00 175.55 174.11 1uf3 s PRO 150 N -0.56 3.94 0.12 -1.71 0.04 -1.26 -4.81 135.00 130.75 1uf3 s PRO 150 Ca -0.02 1.49 0.08 0.00 0.04 0.00 0.00 61.00 62.59 1uf3 s PRO 150 Cb -0.04 -2.32 -0.04 0.00 0.04 0.00 0.00 34.50 32.13 1uf3 s PRO 150 CO -0.00 -0.33 -0.15 0.15 0.04 0.00 0.00 177.00 176.71 1uf3 s LYS 151 N -2.85 1.90 -0.17 4.56 1.02 -1.26 -1.62 119.74 121.32 1uf3 s LYS 151 Ca 0.63 -1.14 0.01 0.00 0.02 0.00 0.00 55.97 55.49 1uf3 s LYS 151 Cb -0.21 -2.18 0.03 0.00 -0.52 0.00 0.00 37.83 34.96 1uf3 s LYS 151 CO 0.25 0.49 -0.15 0.42 -0.92 0.00 0.00 175.35 175.43 1uf3 s ILE 152 N -1.20 1.79 -0.06 2.17 1.01 -0.25 -0.03 121.20 124.62 1uf3 s ILE 152 Ca 0.19 -0.86 -0.02 0.00 0.00 0.00 0.00 60.65 59.96 1uf3 s ILE 152 Cb -0.11 -1.70 -0.04 0.00 0.01 0.00 0.00 42.46 40.63 1uf3 s ILE 152 CO 0.12 0.41 0.03 -0.36 0.00 0.00 0.00 174.94 175.14 1uf3 s PHE 153 N 1.38 3.23 -0.15 3.97 0.40 0.33 -1.44 117.98 125.69 1uf3 s PHE 153 Ca 0.03 0.22 0.02 0.00 -0.60 0.00 0.00 56.93 56.60 1uf3 s PHE 153 Cb -0.14 -1.78 0.01 0.00 0.51 0.00 0.00 43.02 41.62 1uf3 s PHE 153 CO -0.11 0.52 -0.21 -0.51 0.70 0.00 0.00 175.22 175.61 1uf3 s LEU 154 N -1.14 2.15 0.09 -0.37 1.43 0.04 -0.83 118.68 120.06 1uf3 s LEU 154 Ca 0.16 -0.60 0.02 0.00 -1.03 0.00 0.00 54.13 52.68 1uf3 s LEU 154 Cb -0.12 -1.46 -0.04 0.00 0.03 0.00 0.00 46.19 44.60 1uf3 s LEU 154 CO 0.06 0.07 -0.08 -0.36 0.23 0.00 0.00 176.35 176.26 1uf3 s PHE 155 N 0.90 0.93 -0.22 0.29 2.99 -0.30 -1.70 117.98 120.87 1uf3 s PHE 155 Ca -0.05 -0.78 -0.13 0.00 0.00 0.00 0.00 56.93 55.98 1uf3 s PHE 155 Cb -0.15 -0.52 -0.18 0.00 0.00 0.00 0.00 43.02 42.16 1uf3 s PHE 155 CO -0.04 -0.08 0.02 1.58 -0.00 0.00 0.00 175.22 176.70 1uf3 n HIS 156 N 0.31 0.63 -0.10 0.36 -0.00 -1.25 -3.22 115.22 111.95 1uf3 n HIS 156 Ca -0.14 0.22 0.00 0.00 -0.00 0.00 0.00 57.72 57.79 1uf3 n HIS 156 Cb 0.59 -1.07 0.00 0.00 -0.00 0.00 0.00 29.99 29.51 1uf3 n HIS 156 CO 0.00 0.00 0.00 2.41 -0.00 0.00 0.00 176.34 178.75 1uf3 n THR 157 N -4.01 0.00 -4.34 3.57 -1.04 -1.26 -2.70 114.28 104.50 1uf3 n THR 157 Ca -0.41 0.00 -0.20 0.00 -2.04 0.00 0.00 64.05 61.40 1uf3 n THR 157 Cb 0.86 -0.95 -0.11 0.00 -1.82 0.00 0.00 70.33 68.32 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 -0.61 1.30 0.27 -2.82 0.04 -1.26 -4.85 135.00 127.07 1uf3 s PRO 159 Ca 0.00 -1.48 -0.30 0.00 0.04 0.00 0.00 61.00 59.27 1uf3 s PRO 159 Cb 0.00 -1.25 -0.10 0.00 0.04 0.00 0.00 34.50 33.19 1uf3 s PRO 159 CO 0.00 0.24 1.37 -0.47 0.04 0.00 0.00 177.00 178.18 1uf3 s TYR 160 N -2.40 3.06 -0.28 0.56 5.04 0.35 -4.21 117.35 119.48 1uf3 s TYR 160 Ca 0.18 1.20 -0.03 0.00 -2.44 0.00 0.00 57.07 55.98 1uf3 s TYR 160 Cb -0.04 -3.74 0.11 0.00 0.35 0.00 0.00 41.96 38.64 1uf3 s TYR 160 CO 0.07 -2.25 0.19 -1.58 -1.34 0.00 0.00 175.55 170.63 1uf3 s HIS 161 N -0.41 0.02 -0.40 4.97 5.65 -0.66 -4.78 115.29 119.68 1uf3 s HIS 161 Ca 0.55 -0.54 -0.40 0.00 0.25 0.00 0.00 55.06 54.92 1uf3 s HIS 161 Cb -0.40 -0.71 -0.16 0.00 -1.18 0.00 0.00 32.58 30.13 1uf3 s HIS 161 CO 0.46 -0.82 2.00 1.17 -0.65 0.00 0.00 174.74 176.91 1uf3 n LYS 162 N 5.28 0.64 0.00 2.88 4.81 -1.26 -0.34 118.16 130.17 1uf3 n LYS 162 Ca -0.05 0.20 0.00 0.00 -0.87 0.00 0.00 58.31 57.59 1uf3 n LYS 162 Cb 0.44 -1.97 0.00 0.00 0.02 0.00 0.00 35.03 33.52 1uf3 n LYS 162 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1uf3 n GLY 163 N 6.01 3.10 0.45 3.14 0.00 -1.26 -4.83 105.19 111.79 1uf3 n GLY 163 Ca 0.41 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 46.24 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 1.26 -3.47 0.99 4.77 0.54 -4.91 117.00 116.19 1uf3 n LEU 164 Ca 0.00 0.22 -0.28 0.00 -0.03 0.00 0.00 56.01 55.92 1uf3 n LEU 164 Cb 0.00 -0.53 -0.11 0.00 -2.33 0.00 0.00 43.42 40.45 1uf3 n LEU 164 CO 0.00 0.37 -0.30 0.21 -1.33 0.00 0.00 177.39 176.34 1uf3 s ASN 165 N -6.62 2.42 0.00 -1.43 2.47 0.08 -4.94 114.94 106.92 1uf3 s ASN 165 Ca -0.25 -2.64 0.18 0.00 0.42 0.00 0.00 52.86 50.57 1uf3 s ASN 165 Cb 0.10 -0.50 0.91 0.00 -1.45 0.00 0.00 41.25 40.31 1uf3 s ASN 165 CO 0.32 -0.24 1.54 -0.62 -3.72 0.00 0.00 177.10 174.37 1uf3 n GLU 166 N 3.44 0.26 0.00 0.43 -0.58 -1.26 -1.66 120.64 121.27 1uf3 n GLU 166 Ca 0.20 0.11 0.09 0.00 -0.42 0.00 0.00 57.16 57.14 1uf3 n GLU 166 Cb 0.41 -1.50 -0.01 0.00 -0.57 0.00 0.00 31.44 29.77 1uf3 n GLU 166 CO 0.00 0.00 0.00 1.04 -0.48 0.00 0.00 177.13 177.69 1uf3 n GLN 167 N -1.28 1.43 -1.01 3.49 1.13 -1.26 -4.96 117.38 114.93 1uf3 n GLN 167 Ca 0.09 -0.85 -0.30 0.00 -1.94 0.00 0.00 57.00 54.00 1uf3 n GLN 167 Cb 0.14 -1.37 0.17 0.00 0.11 0.00 0.00 30.24 29.29 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 -2.21 1.61 -0.08 1.08 0.00 -0.83 -4.94 107.32 101.95 1uf3 s GLY 168 Ca 0.15 -0.01 -0.30 0.00 0.00 0.00 0.00 44.72 44.57 1uf3 s GLY 168 CO 0.50 0.52 1.03 -0.45 0.00 0.00 0.00 173.10 174.70 1uf3 s SER 169 N -3.15 7.24 0.33 1.64 0.15 -1.26 -3.72 113.70 114.92 1uf3 s SER 169 Ca 0.65 1.59 0.09 0.00 0.70 0.00 0.00 55.95 58.97 1uf3 s SER 169 Cb -0.20 -2.56 0.57 0.00 -1.71 0.00 0.00 66.02 62.12 1uf3 s SER 169 CO 0.59 -0.44 1.76 0.45 1.20 0.00 0.00 173.24 176.80 1uf3 h HIS 170 N 7.09 0.19 -0.25 3.44 3.86 -1.93 0.12 115.15 127.67 1uf3 h HIS 170 Ca -0.33 -0.05 -0.18 0.00 -1.16 0.00 0.00 60.37 58.66 1uf3 h HIS 170 Cb 1.16 -0.05 0.00 0.00 1.06 0.00 0.00 27.41 29.59 1uf3 h HIS 170 CO 0.71 0.52 -0.55 0.93 0.86 0.00 0.00 177.93 180.39 1uf3 h GLU 171 N 0.15 0.81 -0.47 2.45 4.39 -1.97 -1.00 114.58 118.94 1uf3 h GLU 171 Ca 0.02 -0.54 -0.09 0.00 0.34 0.00 0.00 59.36 59.09 1uf3 h GLU 171 Cb 0.72 0.07 -0.02 0.00 -0.10 0.00 0.00 28.75 29.43 1uf3 h GLU 171 CO 0.05 1.17 -0.05 0.28 -1.16 0.00 0.00 179.01 179.30 1uf3 h VAL 172 N 0.57 1.25 -0.76 3.13 2.07 -1.90 -1.78 116.25 118.84 1uf3 h VAL 172 Ca 0.00 -1.10 -0.02 0.00 0.82 0.00 0.00 66.70 66.40 1uf3 h VAL 172 Cb 1.17 0.95 -0.04 0.00 -1.52 0.00 0.00 31.29 31.85 1uf3 h VAL 172 CO 0.12 0.38 0.40 0.00 0.02 0.00 0.00 177.57 178.50 1uf3 h ALA 173 N 1.19 0.97 -0.81 1.67 0.00 -1.21 -2.25 119.26 118.82 1uf3 h ALA 173 Ca 0.14 -0.12 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 1uf3 h ALA 173 Cb 0.53 -0.30 -0.04 0.00 0.00 0.00 0.00 17.79 17.98 1uf3 h ALA 173 CO 0.03 0.49 0.44 1.25 0.00 0.00 0.00 179.25 181.46 1uf3 h HIS 174 N 1.05 1.11 -0.66 0.00 6.17 -0.71 -1.03 115.15 121.09 1uf3 h HIS 174 Ca 0.26 -0.03 -0.03 0.00 0.71 0.00 0.00 60.37 61.29 1uf3 h HIS 174 Cb 0.05 -0.35 -0.03 0.00 2.52 0.00 0.00 27.41 29.60 1uf3 h HIS 174 CO 0.00 0.78 0.30 -0.07 0.71 0.00 0.00 177.93 179.65 1uf3 h LEU 175 N 1.12 0.85 -0.33 0.26 3.38 -0.91 0.01 115.31 119.69 1uf3 h LEU 175 Ca 0.28 -0.10 -0.16 0.00 0.09 0.00 0.00 57.88 58.00 1uf3 h LEU 175 Cb 0.04 -0.22 -0.00 0.00 0.09 0.00 0.00 40.66 40.57 1uf3 h LEU 175 CO -0.04 0.74 -0.40 0.40 0.09 0.00 0.00 178.44 179.22 1uf3 h ILE 176 N 0.93 1.28 -0.09 1.22 2.04 -1.00 -1.48 117.51 120.42 1uf3 h ILE 176 Ca 0.23 -1.58 -0.10 0.00 1.00 0.00 0.00 64.86 64.40 1uf3 h ILE 176 Cb 0.13 1.50 -0.01 0.00 -0.74 0.00 0.00 36.82 37.70 1uf3 h ILE 176 CO -0.03 0.52 -0.40 0.50 0.00 0.00 0.00 178.15 178.74 1uf3 h LYS 177 N 0.66 0.19 0.05 2.37 3.64 -0.83 0.68 116.57 123.33 1uf3 h LYS 177 Ca 0.04 -0.09 -0.00 0.00 -1.27 0.00 0.00 60.65 59.34 1uf3 h LYS 177 Cb 1.00 -0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.82 1uf3 h LYS 177 CO 0.10 0.57 -0.02 1.15 -2.27 0.00 0.00 179.45 178.97 1uf3 h THR 178 N 0.16 1.26 0.00 1.00 2.02 -0.89 -3.35 112.91 113.11 1uf3 h THR 178 Ca 0.01 -1.13 0.00 0.00 0.77 0.00 0.00 66.41 66.06 1uf3 h THR 178 Cb 0.78 2.00 0.00 0.00 -1.74 0.00 0.00 68.15 69.19 1uf3 h THR 178 CO 0.06 0.28 -0.61 1.41 0.37 0.00 0.00 175.52 177.03 1uf3 n HIS 179 N -4.88 0.01 -4.12 3.16 8.25 -0.57 -5.01 115.22 112.06 1uf3 n HIS 179 Ca -0.09 0.00 -0.33 0.00 -0.26 0.00 0.00 57.72 57.04 1uf3 n HIS 179 Cb 0.26 -0.20 -0.04 0.00 1.12 0.00 0.00 29.99 31.13 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 -1.51 -1.06 -4.76 0.41 3.02 0.23 -4.90 115.26 106.69 1uf3 n ASN 180 Ca 0.05 -1.20 -0.36 0.00 -0.03 0.00 0.00 54.58 53.04 1uf3 n ASN 180 Cb 0.34 -2.11 0.02 0.00 -0.61 0.00 0.00 39.78 37.42 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 -7.09 3.15 0.14 3.52 0.04 -1.26 -4.73 135.00 128.78 1uf3 s PRO 181 Ca 0.16 1.83 -0.08 0.00 0.04 0.00 0.00 61.00 62.95 1uf3 s PRO 181 Cb -0.08 -2.03 -0.04 0.00 0.04 0.00 0.00 34.50 32.39 1uf3 s PRO 181 CO 0.96 -1.06 1.40 1.25 0.04 0.00 0.00 177.00 179.58 1uf3 h LEU 182 N 1.14 0.78 -7.95 -3.56 6.46 -0.78 -3.38 115.31 108.02 1uf3 h LEU 182 Ca -0.50 -0.47 -0.41 0.00 -0.12 0.00 0.00 57.88 56.38 1uf3 h LEU 182 Cb 1.29 -0.23 -0.30 0.00 -0.73 0.00 0.00 40.66 40.68 1uf3 h LEU 182 CO 0.56 1.24 -0.78 -0.22 -0.62 0.00 0.00 178.44 178.63 1uf3 s LEU 183 N -8.36 1.80 -0.13 2.25 2.96 -1.11 -1.78 118.68 114.31 1uf3 s LEU 183 Ca -0.09 -0.16 -0.00 0.00 -0.22 0.00 0.00 54.13 53.66 1uf3 s LEU 183 Cb 0.10 -0.49 0.02 0.00 0.50 0.00 0.00 46.19 46.33 1uf3 s LEU 183 CO 0.87 0.06 -0.11 -0.69 -1.32 0.00 0.00 176.35 175.17 1uf3 s VAL 184 N 0.16 1.26 -0.15 1.68 1.01 0.54 -0.52 120.40 124.38 1uf3 s VAL 184 Ca -0.02 -0.44 -0.06 0.00 0.00 0.00 0.00 61.98 61.46 1uf3 s VAL 184 Cb -0.07 -1.23 -0.04 0.00 0.00 0.00 0.00 36.38 35.04 1uf3 s VAL 184 CO 0.00 0.41 0.04 -0.76 0.00 0.00 0.00 175.10 174.79 1uf3 s LEU 185 N 1.59 3.71 0.17 3.92 1.43 -0.01 -0.14 118.68 129.34 1uf3 s LEU 185 Ca 0.04 0.08 0.05 0.00 -1.03 0.00 0.00 54.13 53.27 1uf3 s LEU 185 Cb -0.13 -1.91 -0.05 0.00 0.03 0.00 0.00 46.19 44.14 1uf3 s LEU 185 CO -0.09 0.23 -0.09 0.68 0.23 0.00 0.00 176.35 177.31 1uf3 s VAL 186 N 0.03 1.18 0.48 -1.59 -7.23 -0.35 -1.15 120.40 111.78 1uf3 s VAL 186 Ca 0.04 -2.07 -0.20 0.00 -1.81 0.00 0.00 61.98 57.95 1uf3 s VAL 186 Cb -0.12 -1.95 -0.09 0.00 0.56 0.00 0.00 36.38 34.78 1uf3 s VAL 186 CO 0.01 -0.66 1.01 0.00 -0.31 0.00 0.00 175.10 175.15 1uf3 s ALA 187 N -3.32 2.93 0.00 1.32 0.00 -1.10 -4.06 121.76 117.53 1uf3 s ALA 187 Ca 0.19 0.47 0.00 0.00 0.00 0.00 0.00 51.96 52.62 1uf3 s ALA 187 Cb 0.03 -3.20 0.00 0.00 0.00 0.00 0.00 23.12 19.94 1uf3 s ALA 187 CO 0.02 -0.22 0.00 0.41 0.00 0.00 0.00 175.76 175.97 1uf3 n GLY 188 N -0.60 2.68 3.89 0.00 0.00 -1.26 -4.95 105.19 104.95 1uf3 n GLY 188 Ca 0.08 -0.90 -0.35 0.00 0.00 0.00 0.00 46.02 44.85 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 3.44 0.00 1.61 2.20 -1.26 -2.77 119.74 120.96 1uf3 s LYS 189 Ca 0.00 -0.23 0.00 0.00 -0.36 0.00 0.00 55.97 55.38 1uf3 s LYS 189 Cb 0.00 -3.14 0.00 0.00 -1.51 0.00 0.00 37.83 33.18 1uf3 s LYS 189 CO 0.00 0.73 0.00 0.41 -0.36 0.00 0.00 175.35 176.13 1uf3 n GLY 190 N 1.44 -1.59 3.69 5.54 0.00 -1.26 -4.92 105.19 108.09 1uf3 n GLY 190 Ca -0.15 -0.59 -0.44 0.00 0.00 0.00 0.00 46.02 44.83 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 0.51 2.29 -3.58 1.61 3.00 -1.26 -4.58 117.38 115.37 1uf3 n GLN 191 Ca 0.00 0.82 -0.06 0.00 -0.01 0.00 0.00 57.00 57.75 1uf3 n GLN 191 Cb 0.00 -2.57 -0.02 0.00 0.00 0.00 0.00 30.24 27.65 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 0.40 0.82 0.10 -1.09 -2.85 -0.39 -4.98 119.74 111.74 1uf3 s LYS 192 Ca 0.73 -0.36 -0.14 0.00 -1.00 0.00 0.00 55.97 55.21 1uf3 s LYS 192 Cb -0.62 0.34 0.02 0.00 -2.06 0.00 0.00 37.83 35.51 1uf3 s LYS 192 CO 0.42 -0.36 0.34 -3.38 0.10 0.00 0.00 175.35 172.46 1uf3 s HIS 193 N -3.02 -0.11 0.00 1.78 -3.43 -1.26 -0.25 115.29 108.99 1uf3 s HIS 193 Ca 0.08 -0.18 0.00 0.00 -0.80 0.00 0.00 55.06 54.16 1uf3 s HIS 193 Cb -0.01 0.15 0.00 0.00 -1.43 0.00 0.00 32.58 31.29 1uf3 s HIS 193 CO -0.05 -0.62 0.00 -1.91 -2.00 0.00 0.00 174.74 170.16 1uf3 n GLU 194 N 0.01 0.00 -3.09 -0.38 4.07 -0.39 -5.01 120.64 115.84 1uf3 n GLU 194 Ca -0.16 0.00 0.05 0.00 -0.06 0.00 0.00 57.16 56.99 1uf3 n GLU 194 Cb 0.62 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 32.00 1uf3 n GLU 194 CO 0.00 0.00 0.00 -1.17 -0.06 0.00 0.00 177.13 175.90 1uf3 s LEU 196 N 0.00 -0.24 0.00 4.31 2.96 0.43 -0.45 118.68 125.69 1uf3 s LEU 196 Ca 0.00 0.01 0.00 0.00 -0.22 0.00 0.00 54.13 53.92 1uf3 s LEU 196 Cb 0.00 1.04 0.00 0.00 0.50 0.00 0.00 46.19 47.73 1uf3 s LEU 196 CO 0.00 -0.04 0.00 0.61 -1.32 0.00 0.00 176.35 175.60 1uf3 n GLY 197 N 4.87 2.43 0.06 7.98 0.00 -1.26 -1.68 105.19 117.60 1uf3 n GLY 197 Ca 0.09 -0.39 0.14 0.00 0.00 0.00 0.00 46.02 45.86 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 10.24 2.71 -2.57 4.61 0.00 -1.26 -4.87 120.51 129.37 1uf3 n ALA 198 Ca 0.00 -0.22 -0.38 0.00 0.00 0.00 0.00 53.44 52.84 1uf3 n ALA 198 Cb 0.00 -1.37 -0.06 0.00 0.00 0.00 0.00 19.45 18.02 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 -2.65 6.78 -0.43 0.00 0.01 -0.67 -4.86 113.70 111.88 1uf3 s SER 199 Ca 0.24 0.93 -0.22 0.00 1.31 0.00 0.00 55.95 58.21 1uf3 s SER 199 Cb 0.20 -2.28 0.02 0.00 0.21 0.00 0.00 66.02 64.17 1uf3 s SER 199 CO 0.51 0.18 0.75 0.86 0.41 0.00 0.00 173.24 175.94 1uf3 s TRP 200 N -0.33 3.04 -0.32 2.43 -0.00 -0.74 -0.43 118.94 122.60 1uf3 s TRP 200 Ca 0.25 0.20 -0.10 0.00 -0.00 0.00 0.00 56.10 56.45 1uf3 s TRP 200 Cb -0.16 -3.53 -0.01 0.00 -0.00 0.00 0.00 33.47 29.77 1uf3 s TRP 200 CO 0.13 -0.90 0.18 0.08 -0.00 0.00 0.00 176.95 176.43 1uf3 s VAL 201 N 3.13 4.81 -0.09 5.86 1.01 0.40 -0.34 120.40 135.19 1uf3 s VAL 201 Ca 0.28 -0.33 0.02 0.00 0.00 0.00 0.00 61.98 61.96 1uf3 s VAL 201 Cb -0.13 -3.44 -0.02 0.00 0.00 0.00 0.00 36.38 32.79 1uf3 s VAL 201 CO 0.21 0.06 -0.16 -0.69 0.00 0.00 0.00 175.10 174.52 1uf3 s VAL 202 N 1.65 2.87 -0.35 2.92 1.01 0.80 -1.26 120.40 128.04 1uf3 s VAL 202 Ca 0.05 -0.76 -0.07 0.00 0.00 0.00 0.00 61.98 61.20 1uf3 s VAL 202 Cb -0.17 -2.15 0.04 0.00 0.00 0.00 0.00 36.38 34.10 1uf3 s VAL 202 CO 0.08 0.56 0.14 -0.69 0.00 0.00 0.00 175.10 175.18 1uf3 s VAL 203 N -0.13 3.95 -0.80 2.92 1.01 0.65 -1.21 120.40 126.79 1uf3 s VAL 203 Ca -0.02 -1.13 0.26 0.00 0.00 0.00 0.00 61.98 61.09 1uf3 s VAL 203 Cb -0.14 -3.26 0.25 0.00 0.00 0.00 0.00 36.38 33.24 1uf3 s VAL 203 CO 0.04 -0.23 1.79 -0.81 0.00 0.00 0.00 175.10 175.88 1uf3 n PRO 204 N 4.85 0.15 0.00 2.72 -0.04 -1.26 -1.26 135.00 140.16 1uf3 n PRO 204 Ca -0.12 0.18 0.00 0.00 -0.04 0.00 0.00 63.50 63.52 1uf3 n PRO 204 Cb 0.45 -1.70 0.00 0.00 -0.04 0.00 0.00 33.50 32.21 1uf3 n PRO 204 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1uf3 n GLY 205 N 1.08 2.65 3.34 0.55 0.00 -1.24 -2.78 105.19 108.78 1uf3 n GLY 205 Ca 0.05 -2.02 -0.37 0.00 0.00 0.00 0.00 46.02 43.68 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 5.01 0.47 1.61 -1.08 -1.11 -1.18 116.67 120.38 1uf3 s ASP 206 Ca 0.00 -0.66 0.23 0.00 -0.52 0.00 0.00 52.55 51.60 1uf3 s ASP 206 Cb 0.00 -1.86 1.15 0.00 -1.46 0.00 0.00 42.92 40.75 1uf3 s ASP 206 CO 0.00 -0.16 1.95 0.25 0.52 0.00 0.00 175.17 177.73 1uf3 h LEU 207 N 8.21 0.00 -0.40 -1.34 5.85 -0.92 -0.31 115.31 126.40 1uf3 h LEU 207 Ca -0.33 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.39 1uf3 h LEU 207 Cb 1.13 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.16 1uf3 h LEU 207 CO 0.60 0.21 0.00 -1.54 -0.34 0.00 0.00 178.44 177.36 1uf3 n SER 208 N -3.68 0.32 -0.85 1.25 3.41 -1.21 0.34 113.62 113.20 1uf3 n SER 208 Ca -0.01 0.59 0.07 0.00 -0.26 0.00 0.00 58.87 59.26 1uf3 n SER 208 Cb 0.33 -0.65 0.21 0.00 -0.26 0.00 0.00 64.21 63.83 1uf3 n SER 208 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1uf3 n GLU 209 N -1.86 2.96 -0.91 4.33 -0.58 -0.21 -4.97 120.64 119.39 1uf3 n GLU 209 Ca 0.02 -2.34 0.00 0.00 -0.42 0.00 0.00 57.16 54.42 1uf3 n GLU 209 Cb 0.17 -1.47 0.00 0.00 -0.57 0.00 0.00 31.44 29.57 1uf3 n GLU 209 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1uf3 n GLY 210 N 0.50 0.83 3.83 0.62 0.00 0.15 -4.94 105.19 106.18 1uf3 n GLY 210 Ca 0.16 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.17 4.17 0.17 1.61 2.02 -0.68 -0.33 118.70 125.49 1uf3 s GLU 211 Ca 0.00 0.92 -0.23 0.00 0.02 0.00 0.00 54.97 55.68 1uf3 s GLU 211 Cb 0.00 -2.41 0.06 0.00 0.10 0.00 0.00 34.13 31.88 1uf3 s GLU 211 CO 0.00 0.12 0.71 1.52 0.02 0.00 0.00 175.26 177.63 1uf3 s TYR 212 N -1.98 -0.36 0.04 1.61 -0.85 -0.91 -3.29 117.35 111.61 1uf3 s TYR 212 Ca 0.56 0.07 0.02 0.00 -0.52 0.00 0.00 57.07 57.20 1uf3 s TYR 212 Cb -0.11 0.61 -0.02 0.00 0.38 0.00 0.00 41.96 42.82 1uf3 s TYR 212 CO 0.17 -0.93 -0.06 -1.12 -1.52 0.00 0.00 175.55 172.08 1uf3 s SER 213 N -2.79 0.72 -0.33 -0.18 0.01 -0.23 -1.79 113.70 109.12 1uf3 s SER 213 Ca 0.06 -0.58 -0.01 0.00 1.31 0.00 0.00 55.95 56.73 1uf3 s SER 213 Cb -0.03 0.06 0.07 0.00 0.21 0.00 0.00 66.02 66.33 1uf3 s SER 213 CO -0.05 -0.25 0.05 -0.22 0.41 0.00 0.00 173.24 173.18 1uf3 s LEU 214 N -1.68 4.27 0.33 2.44 2.96 0.40 -0.32 118.68 127.08 1uf3 s LEU 214 Ca -0.10 -1.53 -0.26 0.00 -0.22 0.00 0.00 54.13 52.02 1uf3 s LEU 214 Cb -0.09 -1.73 -0.10 0.00 0.50 0.00 0.00 46.19 44.78 1uf3 s LEU 214 CO -0.01 -0.33 0.95 -0.76 -1.32 0.00 0.00 176.35 174.88 1uf3 s LEU 215 N 1.19 4.32 -0.43 -0.68 1.43 0.42 -1.02 118.68 123.92 1uf3 s LEU 215 Ca -0.01 1.84 -0.03 0.00 -1.03 0.00 0.00 54.13 54.91 1uf3 s LEU 215 Cb -0.20 -4.04 0.11 0.00 0.03 0.00 0.00 46.19 42.09 1uf3 s LEU 215 CO -0.03 -0.10 0.22 -0.62 0.23 0.00 0.00 176.35 176.06 1uf3 s ASP 216 N -1.63 5.23 0.50 2.29 -1.08 0.49 -2.35 116.67 120.12 1uf3 s ASP 216 Ca 0.51 -2.12 0.23 0.00 -0.52 0.00 0.00 52.55 50.65 1uf3 s ASP 216 Cb -0.19 -1.82 1.31 0.00 -1.46 0.00 0.00 42.92 40.76 1uf3 s ASP 216 CO 0.24 -0.52 2.05 0.25 0.52 0.00 0.00 175.17 177.71 1uf3 h LEU 217 N 7.93 0.00 0.14 -1.34 5.85 -1.33 0.47 115.31 127.04 1uf3 h LEU 217 Ca -0.12 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.60 1uf3 h LEU 217 Cb 1.04 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.07 1uf3 h LEU 217 CO 0.69 0.14 -0.07 -0.09 -0.34 0.00 0.00 178.44 178.78 1uf3 h ARG 218 N 0.00 -0.18 0.00 1.25 2.43 -1.92 -3.29 114.38 112.67 1uf3 h ARG 218 Ca -0.00 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.18 1uf3 h ARG 218 Cb 0.32 0.04 0.00 0.00 -0.42 0.00 0.00 29.97 29.91 1uf3 h ARG 218 CO 0.02 0.27 -0.10 0.00 -1.51 0.00 0.00 179.97 178.64 1uf3 h ALA 219 N -0.16 0.93 -5.50 2.80 0.00 -1.93 -3.47 119.26 111.94 1uf3 h ALA 219 Ca -0.02 0.00 -0.34 0.00 0.00 0.00 0.00 54.91 54.55 1uf3 h ALA 219 Cb 0.54 0.00 0.15 0.00 0.00 0.00 0.00 17.79 18.48 1uf3 h ALA 219 CO 0.03 0.00 -0.70 0.54 0.00 0.00 0.00 179.25 179.12 1uf3 n ARG 220 N -2.32 -6.74 -4.26 0.00 1.74 0.16 -5.01 116.66 100.24 1uf3 n ARG 220 Ca 0.05 0.80 -0.14 0.00 -0.77 0.00 0.00 57.85 57.79 1uf3 n ARG 220 Cb 0.44 -5.69 -0.10 0.00 -1.02 0.00 0.00 32.46 26.09 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 -5.63 1.17 0.08 5.56 1.02 -1.08 -4.98 119.74 115.88 1uf3 s LYS 221 Ca 0.20 -1.58 0.03 0.00 0.02 0.00 0.00 55.97 54.64 1uf3 s LYS 221 Cb -0.09 -0.27 -0.03 0.00 -0.52 0.00 0.00 37.83 36.92 1uf3 s LYS 221 CO 0.69 -0.16 -0.09 -0.48 -0.92 0.00 0.00 175.35 174.39 1uf3 s LEU 222 N -3.20 2.39 -0.19 3.17 0.05 -1.26 -0.38 118.68 119.25 1uf3 s LEU 222 Ca 0.27 -0.78 -0.04 0.00 0.05 0.00 0.00 54.13 53.62 1uf3 s LEU 222 Cb 0.06 -0.23 -0.02 0.00 -2.05 0.00 0.00 46.19 43.95 1uf3 s LEU 222 CO 0.06 -0.28 -0.04 -0.70 -0.55 0.00 0.00 176.35 174.84 1uf3 s GLU 223 N -2.68 3.52 0.39 1.48 2.12 -0.18 -4.95 118.70 118.39 1uf3 s GLU 223 Ca 0.03 -0.58 -0.02 0.00 0.36 0.00 0.00 54.97 54.76 1uf3 s GLU 223 Cb -0.03 -2.97 -0.04 0.00 0.26 0.00 0.00 34.13 31.35 1uf3 s GLU 223 CO -0.01 0.00 0.65 0.95 -0.54 0.00 0.00 175.26 176.31 1uf3 s THR 224 N 0.98 5.01 0.21 -1.70 -4.23 -1.26 -0.45 115.64 114.20 1uf3 s THR 224 Ca 0.00 -0.13 -0.23 0.00 -1.18 0.00 0.00 61.69 60.15 1uf3 s THR 224 Cb -0.15 -3.85 0.04 0.00 1.34 0.00 0.00 72.50 69.89 1uf3 s THR 224 CO 0.01 -0.65 0.85 -0.83 -0.54 0.00 0.00 174.62 173.47 1uf3 s GLY 225 N -3.95 -0.16 -0.08 3.99 0.00 -0.74 -4.94 107.32 101.44 1uf3 s GLY 225 Ca 0.43 -0.09 -0.09 0.00 0.00 0.00 0.00 44.72 44.98 1uf3 s GLY 225 CO 0.39 -0.02 0.24 0.21 0.00 0.00 0.00 173.10 173.92 1uf3 s ASN 226 N -2.94 -0.24 0.10 1.64 3.84 -1.26 -2.14 114.94 113.94 1uf3 s ASN 226 Ca 0.12 0.44 0.26 0.00 0.21 0.00 0.00 52.86 53.89 1uf3 s ASN 226 Cb -0.03 0.48 0.70 0.00 -0.55 0.00 0.00 41.25 41.85 1uf3 s ASN 226 CO 0.05 -0.12 1.60 1.33 -2.79 0.00 0.00 177.10 177.17 1uf3 n VAL 227 N 2.80 0.29 1.91 -5.21 0.24 0.55 -5.00 118.33 113.91 1uf3 n VAL 227 Ca -0.14 -0.17 0.16 0.00 -2.04 0.00 0.00 64.34 62.15 1uf3 n VAL 227 Cb 0.58 -0.28 0.87 0.00 -1.47 0.00 0.00 33.84 33.54 1uf3 n VAL 227 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23