#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1uf3 s THR 4 N 0.00 2.17 -0.04 8.89 2.01 -1.26 -4.79 115.64 122.62 1uf3 s THR 4 Ca 0.00 0.14 -0.30 0.00 0.31 0.00 0.00 61.69 61.84 1uf3 s THR 4 Cb 0.00 -3.09 -0.07 0.00 0.01 0.00 0.00 72.50 69.35 1uf3 s THR 4 CO 0.00 0.02 1.84 -0.69 -0.69 0.00 0.00 174.62 175.10 1uf3 s VAL 5 N 0.06 3.29 0.00 3.82 1.01 0.42 -4.82 120.40 124.17 1uf3 s VAL 5 Ca 0.63 0.34 0.00 0.00 0.00 0.00 0.00 61.98 62.96 1uf3 s VAL 5 Cb -0.47 -3.24 0.00 0.00 0.00 0.00 0.00 36.38 32.67 1uf3 s VAL 5 CO 0.46 -0.05 0.00 -1.14 0.00 0.00 0.00 175.10 174.38 1uf3 n ARG 6 N 7.48 0.00 -3.82 2.72 0.63 -1.26 -4.94 116.66 117.47 1uf3 n ARG 6 Ca 0.19 0.00 -0.36 0.00 -0.92 0.00 0.00 57.85 56.76 1uf3 n ARG 6 Cb 0.42 -0.80 -0.12 0.00 0.45 0.00 0.00 32.46 32.41 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 -1.93 3.12 -0.17 -0.14 1.51 -1.26 -0.77 117.35 117.71 1uf3 s TYR 7 Ca 0.00 -0.27 0.01 0.00 -1.01 0.00 0.00 57.07 55.80 1uf3 s TYR 7 Cb 0.00 -2.21 0.02 0.00 -0.11 0.00 0.00 41.96 39.66 1uf3 s TYR 7 CO 0.00 -0.23 -0.20 0.42 -1.11 0.00 0.00 175.55 174.43 1uf3 s ILE 8 N 1.34 2.10 -0.20 2.71 1.01 -0.23 0.39 121.20 128.32 1uf3 s ILE 8 Ca 0.05 -0.93 -0.21 0.00 0.00 0.00 0.00 60.65 59.56 1uf3 s ILE 8 Cb -0.15 -1.87 -0.02 0.00 0.01 0.00 0.00 42.46 40.43 1uf3 s ILE 8 CO 0.04 0.54 0.64 -0.22 0.00 0.00 0.00 174.94 175.94 1uf3 s LEU 9 N 1.20 4.15 0.07 2.97 2.96 -0.48 -0.35 118.68 129.20 1uf3 s LEU 9 Ca 0.03 0.86 0.00 0.00 -0.22 0.00 0.00 54.13 54.79 1uf3 s LEU 9 Cb -0.14 -2.91 -0.04 0.00 0.50 0.00 0.00 46.19 43.60 1uf3 s LEU 9 CO -0.11 -0.28 -0.04 0.00 -1.32 0.00 0.00 176.35 174.60 1uf3 s ALA 10 N 1.93 0.72 0.23 5.97 0.00 0.13 -1.87 121.76 128.87 1uf3 s ALA 10 Ca 0.29 -1.28 -0.21 0.00 0.00 0.00 0.00 51.96 50.77 1uf3 s ALA 10 Cb -0.16 0.24 0.07 0.00 0.00 0.00 0.00 23.12 23.27 1uf3 s ALA 10 CO 0.10 -0.32 0.96 -0.08 0.00 0.00 0.00 175.76 176.42 1uf3 s THR 11 N -3.80 0.00 0.21 0.00 -1.32 -1.12 -1.29 115.64 108.32 1uf3 s THR 11 Ca 0.10 -0.71 -0.10 0.00 -1.21 0.00 0.00 61.69 59.76 1uf3 s THR 11 Cb 0.07 -2.71 -0.01 0.00 -1.51 0.00 0.00 72.50 68.33 1uf3 s THR 11 CO -0.07 0.00 0.37 -0.94 -2.21 0.00 0.00 174.62 171.77 1uf3 s SER 12 N -3.23 -0.03 -1.36 8.08 1.04 0.48 -2.12 113.70 116.56 1uf3 s SER 12 Ca 0.18 -0.96 -0.17 0.00 0.48 0.00 0.00 55.95 55.48 1uf3 s SER 12 Cb -0.03 0.51 0.02 0.00 0.10 0.00 0.00 66.02 66.62 1uf3 s SER 12 CO 0.06 -1.02 0.40 -3.20 0.98 0.00 0.00 173.24 170.47 1uf3 n ASN 13 N -0.32 -1.87 0.00 7.02 5.15 -0.32 0.05 115.26 124.98 1uf3 n ASN 13 Ca -0.03 -1.25 0.00 0.00 -0.60 0.00 0.00 54.58 52.70 1uf3 n ASN 13 Cb 0.63 -1.89 0.00 0.00 -0.53 0.00 0.00 39.78 37.99 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 -4.76 0.00 0.00 1.20 -0.04 -1.00 -2.97 135.00 127.43 1uf3 n PRO 14 Ca -0.21 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.25 1uf3 n PRO 14 Cb 0.63 -0.11 0.00 0.00 -0.04 0.00 0.00 33.50 33.98 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 1.19 0.00 3.57 0.55 0.00 -0.27 -4.30 105.19 105.93 1uf3 n GLY 16 Ca 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.63 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 6.34 0.49 1.61 -1.08 -1.26 -4.75 116.67 118.02 1uf3 s ASP 17 Ca 0.00 -1.97 0.26 0.00 -0.52 0.00 0.00 52.55 50.31 1uf3 s ASP 17 Cb 0.00 -2.58 1.27 0.00 -1.46 0.00 0.00 42.92 40.15 1uf3 s ASP 17 CO 0.00 -1.68 1.99 -0.07 0.52 0.00 0.00 175.17 175.93 1uf3 h LEU 18 N 13.87 0.00 -0.14 -1.34 3.38 -1.96 -0.79 115.31 128.33 1uf3 h LEU 18 Ca 0.33 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 58.26 1uf3 h LEU 18 Cb 0.92 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.67 1uf3 h LEU 18 CO 1.40 0.16 -0.09 -0.08 0.09 0.00 0.00 178.44 179.92 1uf3 h GLU 19 N 0.00 0.30 -0.38 1.13 4.81 -1.99 -0.50 114.58 117.95 1uf3 h GLU 19 Ca -0.00 -0.14 -0.10 0.00 -0.13 0.00 0.00 59.36 58.99 1uf3 h GLU 19 Cb 0.46 -0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.82 1uf3 h GLU 19 CO 0.02 0.66 -0.17 0.00 -0.73 0.00 0.00 179.01 178.79 1uf3 h ALA 20 N 0.64 0.98 -0.54 2.92 0.00 -1.86 -2.74 119.26 118.67 1uf3 h ALA 20 Ca 0.03 -0.34 -0.06 0.00 0.00 0.00 0.00 54.91 54.54 1uf3 h ALA 20 Cb 0.58 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.19 1uf3 h ALA 20 CO 0.02 0.60 0.07 1.25 0.00 0.00 0.00 179.25 181.20 1uf3 h LEU 21 N 0.64 0.82 -0.61 0.00 5.85 -0.96 -0.78 115.31 120.26 1uf3 h LEU 21 Ca 0.10 -0.17 -0.14 0.00 0.84 0.00 0.00 57.88 58.51 1uf3 h LEU 21 Cb 0.65 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 41.45 1uf3 h LEU 21 CO 0.05 0.84 -0.37 -0.08 -0.34 0.00 0.00 178.44 178.53 1uf3 h GLU 22 N 0.82 0.69 -0.17 1.25 4.81 -0.88 -0.66 114.58 120.43 1uf3 h GLU 22 Ca 0.17 -0.34 -0.03 0.00 -0.13 0.00 0.00 59.36 59.03 1uf3 h GLU 22 Cb 0.38 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.76 1uf3 h GLU 22 CO 0.01 0.95 -0.02 0.87 -0.73 0.00 0.00 179.01 180.09 1uf3 h LYS 23 N 0.57 0.30 -0.28 1.92 1.57 -1.26 -1.55 116.57 117.84 1uf3 h LYS 23 Ca 0.05 -0.10 0.07 0.00 -1.87 0.00 0.00 60.65 58.80 1uf3 h LYS 23 Cb 0.89 -0.02 -0.07 0.00 0.08 0.00 0.00 32.23 33.11 1uf3 h LYS 23 CO 0.08 0.54 -0.23 0.35 -0.57 0.00 0.00 179.45 179.63 1uf3 h PHE 24 N 0.03 -0.60 -0.80 -1.35 3.57 -1.01 -1.18 116.94 115.62 1uf3 h PHE 24 Ca 0.05 0.04 0.05 0.00 3.53 0.00 0.00 57.97 61.64 1uf3 h PHE 24 Cb 0.42 0.31 -0.05 0.00 2.79 0.00 0.00 35.95 39.41 1uf3 h PHE 24 CO 0.04 -0.30 0.52 0.28 -2.23 0.00 0.00 178.31 176.62 1uf3 h VAL 25 N -0.21 1.07 0.00 1.41 2.07 -0.95 -2.11 116.25 117.52 1uf3 h VAL 25 Ca 0.15 -0.31 0.00 0.00 0.82 0.00 0.00 66.70 67.36 1uf3 h VAL 25 Cb 0.44 0.09 0.00 0.00 -1.52 0.00 0.00 31.29 30.30 1uf3 h VAL 25 CO -0.41 0.16 0.00 0.29 0.02 0.00 0.00 177.57 177.64 1uf3 n LYS 26 N -4.47 0.16 0.17 1.57 5.02 -0.49 -2.80 118.16 117.32 1uf3 n LYS 26 Ca 0.11 0.05 0.09 0.00 -2.02 0.00 0.00 58.31 56.55 1uf3 n LYS 26 Cb 0.18 -1.50 0.10 0.00 -0.02 0.00 0.00 35.03 33.79 1uf3 n LYS 26 CO 0.00 0.00 0.00 -0.07 -0.52 0.00 0.00 177.40 176.81 1uf3 h LEU 27 N 0.00 0.00 -0.88 -0.35 3.38 -0.84 -3.36 115.31 113.26 1uf3 h LEU 27 Ca 0.00 0.00 0.23 0.00 0.09 0.00 0.00 57.88 58.20 1uf3 h LEU 27 Cb 0.36 0.00 -0.13 0.00 0.09 0.00 0.00 40.66 40.98 1uf3 h LEU 27 CO 0.00 0.13 0.30 0.00 0.09 0.00 0.00 178.44 178.96 1uf3 h ALA 28 N 1.87 1.33 0.51 1.53 0.00 -1.59 -2.20 119.26 120.71 1uf3 h ALA 28 Ca -0.01 0.19 -0.03 0.00 0.00 0.00 0.00 54.91 55.07 1uf3 h ALA 28 Cb 1.11 0.24 0.01 0.00 0.00 0.00 0.00 17.79 19.14 1uf3 h ALA 28 CO 0.02 -0.41 -0.25 -1.35 0.00 0.00 0.00 179.25 177.25 1uf3 h PRO 29 N 0.29 -0.67 0.00 0.00 0.11 -1.81 -2.93 132.00 126.99 1uf3 h PRO 29 Ca 0.55 0.05 0.00 0.00 0.11 0.00 0.00 66.00 66.70 1uf3 h PRO 29 Cb 1.08 0.15 0.00 0.00 0.11 0.00 0.00 31.00 32.34 1uf3 h PRO 29 CO -0.59 -0.44 0.00 -0.25 -0.21 0.00 0.00 178.00 176.50 1uf3 n ASP 30 N -4.20 0.39 0.12 -2.05 10.43 -1.18 -1.26 116.55 118.81 1uf3 n ASP 30 Ca -0.09 0.65 0.12 0.00 2.57 0.00 0.00 54.79 58.04 1uf3 n ASP 30 Cb 0.27 -0.71 0.19 0.00 1.84 0.00 0.00 41.12 42.71 1uf3 n ASP 30 CO 0.00 0.00 0.00 0.00 -1.07 0.00 0.00 177.20 176.13 1uf3 h THR 31 N 0.00 0.00 -0.36 -3.53 1.03 -1.35 -3.48 112.91 105.23 1uf3 h THR 31 Ca 0.00 -0.73 -0.15 0.00 -0.01 0.00 0.00 66.41 65.51 1uf3 h THR 31 Cb 0.12 1.50 -0.06 0.00 -1.07 0.00 0.00 68.15 68.64 1uf3 h THR 31 CO 0.00 0.00 -0.14 0.61 -0.01 0.00 0.00 175.52 175.98 1uf3 n GLY 32 N 1.23 0.95 3.77 2.99 0.00 -0.39 -4.98 105.19 108.76 1uf3 n GLY 32 Ca 0.03 -0.54 -0.40 0.00 0.00 0.00 0.00 46.02 45.11 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 -2.22 3.33 -0.12 4.61 0.00 -1.19 -4.79 121.76 121.38 1uf3 s ALA 33 Ca 0.00 1.48 0.22 0.00 0.00 0.00 0.00 51.96 53.66 1uf3 s ALA 33 Cb 0.00 -3.59 -0.20 0.00 0.00 0.00 0.00 23.12 19.33 1uf3 s ALA 33 CO 0.00 -1.13 0.71 -0.25 0.00 0.00 0.00 175.76 175.08 1uf3 n ASP 34 N -0.00 0.36 -3.79 0.00 8.00 0.16 -4.97 116.55 116.32 1uf3 n ASP 34 Ca 0.04 0.14 -0.08 0.00 0.71 0.00 0.00 54.79 55.60 1uf3 n ASP 34 Cb 0.41 1.31 -0.02 0.00 -0.02 0.00 0.00 41.12 42.80 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 -3.42 -1.28 -0.00 2.24 0.00 -1.09 -4.14 121.76 114.05 1uf3 s ALA 35 Ca -0.05 -0.18 0.04 0.00 0.00 0.00 0.00 51.96 51.78 1uf3 s ALA 35 Cb 0.12 0.85 -0.01 0.00 0.00 0.00 0.00 23.12 24.08 1uf3 s ALA 35 CO 0.86 -1.00 -0.14 0.42 0.00 0.00 0.00 175.76 175.90 1uf3 s ILE 36 N -3.89 1.12 -0.06 0.00 1.01 0.12 -1.38 121.20 118.13 1uf3 s ILE 36 Ca 0.09 -0.65 0.02 0.00 0.00 0.00 0.00 60.65 60.11 1uf3 s ILE 36 Cb -0.05 -0.95 0.01 0.00 0.01 0.00 0.00 42.46 41.49 1uf3 s ILE 36 CO 0.04 0.28 -0.10 0.00 0.00 0.00 0.00 174.94 175.16 1uf3 s ALA 37 N -0.39 1.09 -0.03 9.38 0.00 -0.78 -1.16 121.76 129.86 1uf3 s ALA 37 Ca 0.05 -0.31 0.00 0.00 0.00 0.00 0.00 51.96 51.70 1uf3 s ALA 37 Cb -0.06 -0.51 0.03 0.00 0.00 0.00 0.00 23.12 22.57 1uf3 s ALA 37 CO -0.00 0.09 -0.01 -1.17 0.00 0.00 0.00 175.76 174.67 1uf3 s LEU 38 N 0.70 1.15 0.03 0.00 0.20 0.10 -2.81 118.68 118.04 1uf3 s LEU 38 Ca -0.13 -0.05 0.02 0.00 0.69 0.00 0.00 54.13 54.66 1uf3 s LEU 38 Cb -0.15 -0.27 -0.04 0.00 -0.43 0.00 0.00 46.19 45.30 1uf3 s LEU 38 CO 0.03 -0.10 0.03 -0.63 -0.29 0.00 0.00 176.35 175.39 1uf3 s ILE 39 N 1.07 4.32 1.02 6.68 1.01 -0.90 -2.59 121.20 131.80 1uf3 s ILE 39 Ca -0.09 -0.65 -0.17 0.00 0.00 0.00 0.00 60.65 59.74 1uf3 s ILE 39 Cb -0.14 -2.99 0.25 0.00 0.01 0.00 0.00 42.46 39.60 1uf3 s ILE 39 CO -0.02 0.29 0.91 0.61 0.00 0.00 0.00 174.94 176.73 1uf3 n GLY 40 N 1.06 -2.70 3.73 6.18 0.00 -0.67 -1.17 105.19 111.61 1uf3 n GLY 40 Ca -0.13 -1.49 -0.42 0.00 0.00 0.00 0.00 46.02 43.99 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 -3.96 6.78 0.00 1.61 0.01 -1.26 -2.44 114.94 115.68 1uf3 s ASN 41 Ca 0.59 2.46 0.31 0.00 -0.71 0.00 0.00 52.86 55.50 1uf3 s ASN 41 Cb -0.06 -2.60 1.69 0.00 0.41 0.00 0.00 41.25 40.69 1uf3 s ASN 41 CO 0.45 -0.65 2.11 0.18 -1.51 0.00 0.00 177.10 177.68 1uf3 n LEU 42 N 3.24 0.32 -4.97 0.60 4.77 -1.26 -2.38 117.00 117.32 1uf3 n LEU 42 Ca 0.09 -0.09 -0.21 0.00 -0.03 0.00 0.00 56.01 55.78 1uf3 n LEU 42 Cb 0.41 -0.02 -0.01 0.00 -2.33 0.00 0.00 43.42 41.48 1uf3 n LEU 42 CO 0.59 0.05 0.08 -2.84 -1.33 0.00 0.00 177.39 173.95 1uf3 s PRO 44 N -2.05 3.27 0.28 3.23 0.02 -1.26 -1.11 135.00 137.38 1uf3 s PRO 44 Ca 0.44 -0.73 -0.00 0.00 0.02 0.00 0.00 61.00 60.73 1uf3 s PRO 44 Cb 0.22 -2.77 0.49 0.00 0.02 0.00 0.00 34.50 32.45 1uf3 s PRO 44 CO 0.37 0.14 1.86 -0.22 -0.33 0.00 0.00 177.00 178.82 1uf3 h LYS 45 N 0.87 1.05 0.00 5.54 3.64 -1.89 -2.11 116.57 123.68 1uf3 h LYS 45 Ca -0.48 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 58.83 1uf3 h LYS 45 Cb 1.24 -0.24 0.00 0.00 -0.41 0.00 0.00 32.23 32.82 1uf3 h LYS 45 CO 0.57 0.70 0.00 0.00 -2.27 0.00 0.00 179.45 178.45 1uf3 h ALA 46 N 1.50 1.00 -2.70 5.00 0.00 -1.90 -3.45 119.26 118.72 1uf3 h ALA 46 Ca 0.47 0.00 -0.54 0.00 0.00 0.00 0.00 54.91 54.84 1uf3 h ALA 46 Cb 0.34 0.00 0.17 0.00 0.00 0.00 0.00 17.79 18.29 1uf3 h ALA 46 CO -0.22 0.00 0.39 0.00 0.00 0.00 0.00 179.25 179.41 1uf3 s ALA 47 N -3.60 2.04 0.34 0.00 0.00 -0.80 -5.04 121.76 114.71 1uf3 s ALA 47 Ca -0.00 0.90 0.02 0.00 0.00 0.00 0.00 51.96 52.88 1uf3 s ALA 47 Cb 0.09 -3.49 -0.01 0.00 0.00 0.00 0.00 23.12 19.71 1uf3 s ALA 47 CO 0.36 -2.01 0.07 1.63 0.00 0.00 0.00 175.76 175.81 1uf3 n LYS 48 N -2.86 0.81 -0.22 0.00 4.76 -1.26 -4.95 118.16 114.45 1uf3 n LYS 48 Ca 0.14 -2.70 -0.01 0.00 -2.87 0.00 0.00 58.31 52.87 1uf3 n LYS 48 Cb 0.50 1.18 0.06 0.00 -1.84 0.00 0.00 35.03 34.94 1uf3 n LYS 48 CO 0.00 0.00 0.00 0.77 -1.37 0.00 0.00 177.40 176.80 1uf3 h SER 49 N 1.13 -0.65 0.37 4.39 0.02 -1.96 0.55 113.55 117.39 1uf3 h SER 49 Ca -0.27 0.20 -0.00 0.00 -0.84 0.00 0.00 61.79 60.88 1uf3 h SER 49 Cb 0.94 0.42 -0.00 0.00 0.14 0.00 0.00 62.40 63.90 1uf3 h SER 49 CO 0.44 -0.22 -0.01 0.08 -1.14 0.00 0.00 176.83 175.98 1uf3 h ARG 50 N -0.02 0.00 -0.13 3.45 0.11 -1.97 -0.38 114.38 115.44 1uf3 h ARG 50 Ca 0.31 0.00 -0.17 0.00 0.10 0.00 0.00 59.98 60.22 1uf3 h ARG 50 Cb 0.49 0.00 0.01 0.00 1.11 0.00 0.00 29.97 31.57 1uf3 h ARG 50 CO -0.67 0.01 -0.58 -0.44 0.10 0.00 0.00 179.97 178.38 1uf3 h ASP 51 N 0.00 0.74 -0.24 0.08 3.32 -1.29 -2.60 116.42 116.43 1uf3 h ASP 51 Ca -0.00 -0.63 -0.09 0.00 0.02 0.00 0.00 57.03 56.33 1uf3 h ASP 51 Cb 0.19 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.51 1uf3 h ASP 51 CO 0.00 1.24 -0.15 1.88 -1.72 0.00 0.00 179.24 180.50 1uf3 h TYR 52 N 0.28 0.72 -0.91 4.55 -1.99 -0.82 -2.44 116.97 116.35 1uf3 h TYR 52 Ca -0.04 -0.13 0.02 0.00 2.00 0.00 0.00 58.73 60.59 1uf3 h TYR 52 Cb 1.22 -0.18 -0.05 0.00 2.00 0.00 0.00 36.73 39.71 1uf3 h TYR 52 CO 0.10 0.77 0.60 0.00 -0.00 0.00 0.00 178.16 179.63 1uf3 h ALA 53 N 1.25 1.39 -0.35 3.88 0.00 -1.04 -1.38 119.26 123.01 1uf3 h ALA 53 Ca 0.10 -0.05 -0.14 0.00 0.00 0.00 0.00 54.91 54.82 1uf3 h ALA 53 Cb 0.59 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 1uf3 h ALA 53 CO 0.04 0.54 -0.32 0.00 0.00 0.00 0.00 179.25 179.51 1uf3 h ALA 54 N 1.45 0.51 0.45 0.00 0.00 -1.18 -2.40 119.26 118.09 1uf3 h ALA 54 Ca 0.35 -0.42 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 1uf3 h ALA 54 Cb -0.05 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 1uf3 h ALA 54 CO -0.09 0.56 -0.31 0.35 0.00 0.00 0.00 179.25 179.76 1uf3 h PHE 55 N 0.63 -0.81 0.00 0.00 3.57 -0.96 -2.75 116.94 116.62 1uf3 h PHE 55 Ca 0.06 -0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.54 1uf3 h PHE 55 Cb 0.90 0.30 -0.00 0.00 2.79 0.00 0.00 35.95 39.94 1uf3 h PHE 55 CO 0.07 -0.46 -0.08 0.74 -2.23 0.00 0.00 178.31 176.34 1uf3 h PHE 56 N -0.73 0.00 -0.03 0.41 0.05 -1.29 -1.67 116.94 113.68 1uf3 h PHE 56 Ca -0.05 0.00 -0.00 0.00 3.82 0.00 0.00 57.97 61.74 1uf3 h PHE 56 Cb 0.62 0.00 -0.00 0.00 2.00 0.00 0.00 35.95 38.56 1uf3 h PHE 56 CO -0.12 0.08 0.01 0.00 -0.18 0.00 0.00 178.31 178.10 1uf3 h ARG 57 N 0.00 0.04 -0.42 1.51 3.08 -1.20 0.54 114.38 117.93 1uf3 h ARG 57 Ca -0.00 -0.01 -0.02 0.00 0.07 0.00 0.00 59.98 60.02 1uf3 h ARG 57 Cb 0.16 -0.01 -0.02 0.00 0.08 0.00 0.00 29.97 30.19 1uf3 h ARG 57 CO 0.01 0.23 0.19 0.82 -1.07 0.00 0.00 179.97 180.14 1uf3 h ILE 58 N -0.15 1.19 -0.53 2.04 2.04 -1.15 -2.85 117.51 118.10 1uf3 h ILE 58 Ca 0.01 -0.55 -0.02 0.00 1.00 0.00 0.00 64.86 65.30 1uf3 h ILE 58 Cb 0.20 0.78 -0.02 0.00 -0.74 0.00 0.00 36.82 37.03 1uf3 h ILE 58 CO -0.00 0.21 0.27 0.25 0.00 0.00 0.00 178.15 178.88 1uf3 h LEU 59 N 0.54 0.68 -2.31 1.44 6.46 -1.28 -2.47 115.31 118.37 1uf3 h LEU 59 Ca 0.14 -0.11 0.03 0.00 -0.12 0.00 0.00 57.88 57.81 1uf3 h LEU 59 Cb 0.15 -0.18 -0.00 0.00 -0.73 0.00 0.00 40.66 39.90 1uf3 h LEU 59 CO -0.02 0.60 0.09 0.77 -0.62 0.00 0.00 178.44 179.27 1uf3 h SER 60 N 0.71 0.00 0.02 1.25 4.64 -0.68 -2.27 113.55 117.22 1uf3 h SER 60 Ca 0.18 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.50 1uf3 h SER 60 Cb 0.09 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.18 1uf3 h SER 60 CO -0.03 0.00 0.00 -0.33 -0.87 0.00 0.00 176.83 175.60 1uf3 h GLU 61 N 0.00 0.00 -0.45 4.77 4.39 -1.21 -2.56 114.58 119.51 1uf3 h GLU 61 Ca 0.04 0.00 -0.05 0.00 0.34 0.00 0.00 59.36 59.69 1uf3 h GLU 61 Cb 0.23 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.86 1uf3 h GLU 61 CO -0.00 0.00 0.07 0.00 -1.16 0.00 0.00 179.01 177.91 1uf3 h ALA 62 N 2.00 1.27 -5.87 3.43 0.00 -1.57 -3.47 119.26 115.04 1uf3 h ALA 62 Ca 0.00 -0.21 -0.37 0.00 0.00 0.00 0.00 54.91 54.33 1uf3 h ALA 62 Cb 0.01 -0.19 0.11 0.00 0.00 0.00 0.00 17.79 17.72 1uf3 h ALA 62 CO 0.00 0.50 -0.81 0.72 0.00 0.00 0.00 179.25 179.66 1uf3 n HIS 63 N -4.27 -2.06 -3.97 0.00 8.25 -0.97 -5.01 115.22 107.19 1uf3 n HIS 63 Ca 0.03 0.87 -0.09 0.00 -0.26 0.00 0.00 57.72 58.26 1uf3 n HIS 63 Cb 0.24 -4.61 -0.10 0.00 1.12 0.00 0.00 29.99 26.64 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 -6.45 2.04 0.06 2.41 1.43 -1.26 -5.09 118.68 111.82 1uf3 s LEU 64 Ca 0.05 -0.59 -0.35 0.00 -1.03 0.00 0.00 54.13 52.21 1uf3 s LEU 64 Cb -0.01 0.39 -0.14 0.00 0.03 0.00 0.00 46.19 46.46 1uf3 s LEU 64 CO 0.78 -0.46 1.63 -2.65 0.23 0.00 0.00 176.35 175.88 1uf3 n PRO 65 N 0.93 1.95 -4.16 1.29 -0.02 -1.26 -4.74 135.00 128.98 1uf3 n PRO 65 Ca -0.20 0.71 -0.21 0.00 -2.02 0.00 0.00 63.50 61.78 1uf3 n PRO 65 Cb 0.58 -2.47 -0.16 0.00 -0.02 0.00 0.00 33.50 31.42 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 1.85 0.58 0.03 3.45 2.01 0.43 -0.70 115.64 123.28 1uf3 s THR 66 Ca 0.85 -0.14 0.08 0.00 0.31 0.00 0.00 61.69 62.79 1uf3 s THR 66 Cb -0.75 -0.61 -0.02 0.00 0.01 0.00 0.00 72.50 71.13 1uf3 s THR 66 CO 0.45 0.24 -0.23 0.00 -0.69 0.00 0.00 174.62 174.38 1uf3 s ALA 67 N 0.98 1.96 0.08 7.40 0.00 -0.31 -0.17 121.76 131.70 1uf3 s ALA 67 Ca -0.10 -1.10 -0.17 0.00 0.00 0.00 0.00 51.96 50.59 1uf3 s ALA 67 Cb -0.14 -0.43 0.04 0.00 0.00 0.00 0.00 23.12 22.59 1uf3 s ALA 67 CO -0.00 0.46 0.41 1.52 0.00 0.00 0.00 175.76 178.15 1uf3 s TYR 68 N -0.72 -0.24 0.07 0.00 1.13 -0.97 -0.72 117.35 115.91 1uf3 s TYR 68 Ca 0.09 0.07 0.01 0.00 -1.41 0.00 0.00 57.07 55.83 1uf3 s TYR 68 Cb -0.09 0.24 -0.04 0.00 -1.10 0.00 0.00 41.96 40.97 1uf3 s TYR 68 CO 0.01 -0.63 -0.06 0.14 -2.51 0.00 0.00 175.55 172.50 1uf3 s VAL 69 N -3.10 0.51 0.46 -3.49 -7.23 -1.07 -1.44 120.40 105.04 1uf3 s VAL 69 Ca -0.01 -1.71 -0.03 0.00 -1.81 0.00 0.00 61.98 58.42 1uf3 s VAL 69 Cb 0.00 -1.38 -0.03 0.00 0.56 0.00 0.00 36.38 35.53 1uf3 s VAL 69 CO -0.07 -0.81 0.73 -2.16 -0.31 0.00 0.00 175.10 172.49 1uf3 s PRO 70 N -3.36 3.43 0.59 4.82 0.04 -1.26 -1.68 135.00 137.59 1uf3 s PRO 70 Ca 0.05 0.00 0.04 0.00 0.04 0.00 0.00 61.00 61.14 1uf3 s PRO 70 Cb 0.03 -2.45 0.08 0.00 0.04 0.00 0.00 34.50 32.20 1uf3 s PRO 70 CO -0.05 -0.17 0.82 0.20 0.04 0.00 0.00 177.00 177.83 1uf3 s GLY 71 N -4.12 1.80 0.48 0.56 0.00 -1.26 0.85 107.32 105.62 1uf3 s GLY 71 Ca 0.46 -1.78 0.22 0.00 0.00 0.00 0.00 44.72 43.63 1uf3 s GLY 71 CO 0.42 -1.36 1.92 -2.55 0.00 0.00 0.00 173.10 171.53 1uf3 h PRO 72 N 0.01 0.20 -0.01 2.90 0.11 -1.80 -2.14 132.00 131.27 1uf3 h PRO 72 Ca -0.36 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.74 1uf3 h PRO 72 Cb 1.28 -0.05 0.00 0.00 0.11 0.00 0.00 31.00 32.35 1uf3 h PRO 72 CO 0.43 0.13 -0.09 1.04 -0.21 0.00 0.00 178.00 179.30 1uf3 n GLN 73 N -4.41 0.95 -1.00 1.05 6.02 -1.26 -0.57 117.38 118.16 1uf3 n GLN 73 Ca 0.15 -0.39 -0.13 0.00 -0.01 0.00 0.00 57.00 56.62 1uf3 n GLN 73 Cb 0.68 -1.49 -0.10 0.00 1.02 0.00 0.00 30.24 30.35 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 -0.68 5.62 -4.81 1.08 8.00 -0.81 -3.14 116.55 121.81 1uf3 n ASP 74 Ca 0.16 -2.67 -0.25 0.00 0.71 0.00 0.00 54.79 52.75 1uf3 n ASP 74 Cb 0.28 -1.30 -0.05 0.00 -0.02 0.00 0.00 41.12 40.03 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 0.00 3.59 0.69 2.24 0.00 -1.26 -4.15 121.76 122.87 1uf3 s ALA 75 Ca 0.50 -1.28 -0.13 0.00 0.00 0.00 0.00 51.96 51.06 1uf3 s ALA 75 Cb 0.27 -1.36 0.01 0.00 0.00 0.00 0.00 23.12 22.04 1uf3 s ALA 75 CO -0.05 0.42 1.08 -1.25 0.00 0.00 0.00 175.76 175.97 1uf3 s PRO 76 N -3.35 2.74 0.27 0.00 0.04 -1.25 -4.89 135.00 128.56 1uf3 s PRO 76 Ca 0.32 1.19 -0.01 0.00 0.04 0.00 0.00 61.00 62.54 1uf3 s PRO 76 Cb -0.09 -1.96 0.50 0.00 0.04 0.00 0.00 34.50 32.99 1uf3 s PRO 76 CO 0.24 -1.27 1.82 0.97 0.04 0.00 0.00 177.00 178.80 1uf3 h ILE 77 N -0.45 0.90 -0.43 0.56 6.09 -1.02 -2.97 117.51 120.18 1uf3 h ILE 77 Ca -0.45 -0.31 0.09 0.00 -1.37 0.00 0.00 64.86 62.82 1uf3 h ILE 77 Cb 1.23 -0.08 -0.02 0.00 0.47 0.00 0.00 36.82 38.41 1uf3 h ILE 77 CO 0.54 0.17 0.30 -0.50 -3.07 0.00 0.00 178.15 175.59 1uf3 h TRP 78 N 0.91 0.21 -0.13 2.19 4.06 -1.90 -1.33 115.95 119.96 1uf3 h TRP 78 Ca 0.47 0.01 -0.10 0.00 2.06 0.00 0.00 58.89 61.32 1uf3 h TRP 78 Cb 0.46 -0.07 0.00 0.00 -1.00 0.00 0.00 29.16 28.55 1uf3 h TRP 78 CO -0.03 0.11 -0.33 0.93 -3.56 0.00 0.00 178.44 175.56 1uf3 h GLU 79 N 0.21 0.45 -0.14 0.49 5.08 -1.88 -0.76 114.58 118.03 1uf3 h GLU 79 Ca 0.20 -0.31 0.03 0.00 -1.00 0.00 0.00 59.36 58.28 1uf3 h GLU 79 Cb 0.52 0.05 -0.03 0.00 0.50 0.00 0.00 28.75 29.79 1uf3 h GLU 79 CO -0.03 0.93 -0.07 -0.92 -1.00 0.00 0.00 179.01 177.91 1uf3 h TYR 80 N 0.04 -0.17 -0.08 4.33 3.20 -1.56 -2.45 116.97 120.28 1uf3 h TYR 80 Ca -0.00 0.02 0.02 0.00 3.14 0.00 0.00 58.73 61.90 1uf3 h TYR 80 Cb 0.94 0.10 -0.02 0.00 1.54 0.00 0.00 36.73 39.28 1uf3 h TYR 80 CO 0.11 -0.11 -0.05 1.25 -1.64 0.00 0.00 178.16 177.71 1uf3 h LEU 81 N -0.06 -0.17 -0.56 2.82 6.46 -1.21 -1.35 115.31 121.24 1uf3 h LEU 81 Ca 0.08 0.04 -0.00 0.00 -0.12 0.00 0.00 57.88 57.88 1uf3 h LEU 81 Cb 0.18 0.09 -0.03 0.00 -0.73 0.00 0.00 40.66 40.17 1uf3 h LEU 81 CO -0.18 -0.07 0.34 -0.09 -0.62 0.00 0.00 178.44 177.82 1uf3 h ARG 82 N -0.05 0.76 0.00 1.25 2.43 -1.01 0.49 114.38 118.25 1uf3 h ARG 82 Ca 0.05 -0.07 -0.05 0.00 -0.81 0.00 0.00 59.98 59.11 1uf3 h ARG 82 Cb 0.13 -0.16 -0.01 0.00 -0.42 0.00 0.00 29.97 29.51 1uf3 h ARG 82 CO -0.12 0.54 -0.23 0.93 -1.51 0.00 0.00 179.97 179.58 1uf3 h GLU 83 N 0.76 0.00 -0.14 0.20 4.39 -1.28 -0.15 114.58 118.36 1uf3 h GLU 83 Ca 0.20 0.00 -0.20 0.00 0.34 0.00 0.00 59.36 59.70 1uf3 h GLU 83 Cb -0.03 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 28.63 1uf3 h GLU 83 CO -0.04 0.23 -0.69 0.00 -1.16 0.00 0.00 179.01 177.35 1uf3 h ALA 84 N 1.77 0.27 -0.56 3.43 0.00 -0.58 -2.37 119.26 121.21 1uf3 h ALA 84 Ca -0.00 -0.57 -0.01 0.00 0.00 0.00 0.00 54.91 54.32 1uf3 h ALA 84 Cb 0.72 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.47 1uf3 h ALA 84 CO 0.03 0.58 0.29 0.00 0.00 0.00 0.00 179.25 180.16 1uf3 h ALA 85 N 0.52 0.72 -0.23 0.00 0.00 -0.38 -1.22 119.26 118.68 1uf3 h ALA 85 Ca -0.05 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.74 1uf3 h ALA 85 Cb 1.33 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.88 1uf3 h ALA 85 CO 0.14 0.26 0.09 -0.91 0.00 0.00 0.00 179.25 178.83 1uf3 h ASN 86 N 0.76 0.32 0.38 0.00 2.35 -1.00 -2.07 115.58 116.31 1uf3 h ASN 86 Ca 0.20 -0.17 -0.11 0.00 -0.55 0.00 0.00 56.30 55.67 1uf3 h ASN 86 Cb 0.08 -0.08 -0.01 0.00 0.05 0.00 0.00 38.32 38.35 1uf3 h ASN 86 CO -0.03 0.40 -0.46 1.62 -1.65 0.00 0.00 177.43 177.31 1uf3 h VAL 87 N 0.21 1.33 0.00 2.81 3.04 -1.35 -3.06 116.25 119.24 1uf3 h VAL 87 Ca 0.07 -1.61 -0.08 0.00 -1.01 0.00 0.00 66.70 64.08 1uf3 h VAL 87 Cb 0.19 1.82 -0.01 0.00 -2.01 0.00 0.00 31.29 31.27 1uf3 h VAL 87 CO -0.01 0.47 -0.37 -0.33 -1.01 0.00 0.00 177.57 176.32 1uf3 h GLU 88 N 0.08 0.00 0.00 4.17 5.08 -1.02 0.02 114.58 122.91 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 0.85 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.09 1uf3 h GLU 88 CO 0.06 0.37 -0.33 -0.07 -1.00 0.00 0.00 179.01 178.05 1uf3 h LEU 89 N 0.00 0.00 0.02 1.33 3.38 -1.27 -3.22 115.31 115.56 1uf3 h LEU 89 Ca -0.00 0.00 -0.34 0.00 0.09 0.00 0.00 57.88 57.62 1uf3 h LEU 89 Cb 0.91 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.60 1uf3 h LEU 89 CO 0.05 0.33 -2.09 0.52 0.09 0.00 0.00 178.44 177.33 1uf3 n VAL 90 N -3.99 1.55 -3.94 1.22 0.31 -1.00 -4.77 118.33 107.71 1uf3 n VAL 90 Ca -0.02 -0.76 -0.31 0.00 -0.01 0.00 0.00 64.34 63.25 1uf3 n VAL 90 Cb 0.39 -1.02 -0.15 0.00 -0.91 0.00 0.00 33.84 32.15 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 -2.54 3.21 0.26 3.52 3.76 -0.04 -4.98 115.29 118.47 1uf3 s HIS 91 Ca -0.14 -2.78 0.29 0.00 -0.15 0.00 0.00 55.06 52.28 1uf3 s HIS 91 Cb 0.07 -2.64 1.57 0.00 1.11 0.00 0.00 32.58 32.69 1uf3 s HIS 91 CO 0.78 -0.89 1.87 -1.00 -0.85 0.00 0.00 174.74 174.65 1uf3 h PRO 92 N 7.46 0.00 -2.60 8.40 0.13 -1.86 -3.41 132.00 140.13 1uf3 h PRO 92 Ca -0.06 0.00 -0.64 0.00 -0.87 0.00 0.00 66.00 64.43 1uf3 h PRO 92 Cb 0.99 0.00 -0.08 0.00 0.13 0.00 0.00 31.00 32.05 1uf3 h PRO 92 CO 0.54 0.00 2.36 0.39 -0.23 0.00 0.00 178.00 181.06 1uf3 n GLU 93 N -2.59 3.81 0.00 0.86 1.02 -1.26 -5.03 120.64 117.45 1uf3 n GLU 93 Ca -0.02 -2.70 0.00 0.00 -0.02 0.00 0.00 57.16 54.42 1uf3 n GLU 93 Cb 0.16 -2.56 0.00 0.00 -0.02 0.00 0.00 31.44 29.01 1uf3 n GLU 93 CO 0.00 0.00 0.00 -2.13 1.18 0.00 0.00 177.13 176.18 1uf3 n ARG 95 N 2.27 0.00 -2.41 3.49 3.00 0.77 -0.43 116.66 123.35 1uf3 n ARG 95 Ca 0.64 0.00 -0.43 0.00 -0.00 0.00 0.00 57.85 58.06 1uf3 n ARG 95 Cb 0.34 0.00 -0.02 0.00 0.00 0.00 0.00 32.46 32.78 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 6.93 -0.07 6.15 2.47 -1.26 -2.28 114.94 126.88 1uf3 s ASN 96 Ca 0.00 1.71 0.17 0.00 0.42 0.00 0.00 52.86 55.16 1uf3 s ASN 96 Cb 0.00 -2.54 0.57 0.00 -1.45 0.00 0.00 41.25 37.83 1uf3 s ASN 96 CO 0.00 -0.77 1.48 1.33 -3.72 0.00 0.00 177.10 175.43 1uf3 n VAL 97 N 5.38 1.48 -1.66 -5.21 0.24 -0.52 -4.83 118.33 113.20 1uf3 n VAL 97 Ca 0.14 -1.18 -0.42 0.00 -2.04 0.00 0.00 64.34 60.83 1uf3 n VAL 97 Cb 0.45 0.27 -0.03 0.00 -1.47 0.00 0.00 33.84 33.05 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 -1.55 1.26 0.00 6.34 5.04 -1.25 -1.57 115.29 123.56 1uf3 s HIS 98 Ca 0.42 -0.13 0.00 0.00 -1.54 0.00 0.00 55.06 53.81 1uf3 s HIS 98 Cb 0.26 -4.14 0.00 0.00 0.04 0.00 0.00 32.58 28.74 1uf3 s HIS 98 CO 0.22 -5.05 0.00 0.39 -2.34 0.00 0.00 174.74 167.96 1uf3 n GLU 99 N 7.92 -0.93 0.00 2.88 1.02 -0.19 -4.92 120.64 126.41 1uf3 n GLU 99 Ca 0.23 0.23 0.00 0.00 -0.02 0.00 0.00 57.16 57.60 1uf3 n GLU 99 Cb 0.42 -4.02 0.00 0.00 -0.02 0.00 0.00 31.44 27.82 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 -2.38 0.00 -3.95 2.62 5.66 -0.61 -4.99 114.28 110.63 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 0.23 0.00 -0.04 0.00 -1.55 0.00 0.00 70.33 68.98 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 -0.23 0.20 0.26 1.09 -0.12 -1.26 -3.76 117.98 114.16 1uf3 s PHE 101 Ca 0.00 -0.60 -0.21 0.00 -0.05 0.00 0.00 56.93 56.06 1uf3 s PHE 101 Cb 0.00 0.39 0.03 0.00 -0.63 0.00 0.00 43.02 42.81 1uf3 s PHE 101 CO 0.00 -1.12 0.73 -0.08 -0.05 0.00 0.00 175.22 174.70 1uf3 s THR 102 N -3.84 0.00 -0.04 -4.49 -1.32 -0.43 -4.99 115.64 100.53 1uf3 s THR 102 Ca 0.19 -0.90 0.06 0.00 -1.21 0.00 0.00 61.69 59.82 1uf3 s THR 102 Cb -0.03 -1.92 -0.02 0.00 -1.51 0.00 0.00 72.50 69.02 1uf3 s THR 102 CO 0.09 0.00 -0.20 -0.36 -2.21 0.00 0.00 174.62 171.94 1uf3 s PHE 103 N -3.86 2.52 0.29 9.09 0.40 -1.26 -0.60 117.98 124.56 1uf3 s PHE 103 Ca 0.10 -0.34 0.08 0.00 -0.60 0.00 0.00 56.93 56.18 1uf3 s PHE 103 Cb -0.05 -1.58 -0.04 0.00 0.51 0.00 0.00 43.02 41.86 1uf3 s PHE 103 CO 0.05 0.05 0.13 -1.58 0.70 0.00 0.00 175.22 174.56 1uf3 s TRP 104 N -0.60 2.84 -0.14 0.36 0.51 -0.11 -4.93 118.94 116.86 1uf3 s TRP 104 Ca 0.09 -0.24 -0.36 0.00 -2.12 0.00 0.00 56.10 53.47 1uf3 s TRP 104 Cb -0.11 -1.44 -0.13 0.00 -0.81 0.00 0.00 33.47 30.99 1uf3 s TRP 104 CO 0.00 0.47 1.86 0.54 -0.51 0.00 0.00 176.95 179.31 1uf3 n ARG 105 N -1.10 1.92 0.00 4.98 5.12 -1.26 -1.53 116.66 124.79 1uf3 n ARG 105 Ca -0.05 0.70 0.00 0.00 -1.93 0.00 0.00 57.85 56.57 1uf3 n ARG 105 Cb 0.59 -2.52 0.00 0.00 -1.16 0.00 0.00 32.46 29.37 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 4.40 -1.51 3.85 -0.13 0.00 -1.26 -0.43 105.19 110.11 1uf3 n GLY 106 Ca 0.24 0.55 -0.33 0.00 0.00 0.00 0.00 46.02 46.48 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 3.98 -0.05 1.61 0.04 -1.26 -5.01 135.00 134.30 1uf3 s PRO 107 Ca 0.00 0.55 0.06 0.00 0.04 0.00 0.00 61.00 61.65 1uf3 s PRO 107 Cb 0.00 -2.65 -0.01 0.00 0.04 0.00 0.00 34.50 31.88 1uf3 s PRO 107 CO 0.00 0.30 -0.23 0.71 0.04 0.00 0.00 177.00 177.82 1uf3 s TYR 108 N -1.77 2.20 -0.37 0.56 1.51 -0.58 -4.31 117.35 114.60 1uf3 s TYR 108 Ca 0.47 -0.64 -0.20 0.00 -1.01 0.00 0.00 57.07 55.70 1uf3 s TYR 108 Cb -0.12 -1.45 0.00 0.00 -0.11 0.00 0.00 41.96 40.28 1uf3 s TYR 108 CO 0.19 -0.19 0.59 -1.17 -1.11 0.00 0.00 175.55 173.86 1uf3 s LEU 109 N -0.13 4.34 -0.23 -1.29 2.96 -0.44 -0.94 118.68 122.96 1uf3 s LEU 109 Ca -0.03 -0.01 -0.08 0.00 -0.22 0.00 0.00 54.13 53.79 1uf3 s LEU 109 Cb -0.13 -2.70 -0.04 0.00 0.50 0.00 0.00 46.19 43.83 1uf3 s LEU 109 CO 0.03 -0.58 0.10 -0.69 -1.32 0.00 0.00 176.35 173.89 1uf3 s VAL 110 N 2.60 4.83 0.08 1.68 1.01 0.23 -0.90 120.40 129.93 1uf3 s VAL 110 Ca 0.22 -0.01 -0.05 0.00 0.00 0.00 0.00 61.98 62.14 1uf3 s VAL 110 Cb -0.15 -3.23 -0.02 0.00 0.00 0.00 0.00 36.38 32.98 1uf3 s VAL 110 CO 0.15 0.37 0.10 0.00 0.00 0.00 0.00 175.10 175.72 1uf3 s ALA 111 N 1.07 0.14 0.26 5.51 0.00 -0.56 -1.32 121.76 126.86 1uf3 s ALA 111 Ca 0.05 -0.92 -0.21 0.00 0.00 0.00 0.00 51.96 50.88 1uf3 s ALA 111 Cb -0.14 0.44 0.04 0.00 0.00 0.00 0.00 23.12 23.46 1uf3 s ALA 111 CO 0.04 -0.46 0.80 0.20 0.00 0.00 0.00 175.76 176.33 1uf3 s GLY 112 N -2.90 -0.06 -0.29 0.00 0.00 -1.02 -1.49 107.32 101.55 1uf3 s GLY 112 Ca 0.07 -0.26 -0.01 0.00 0.00 0.00 0.00 44.72 44.53 1uf3 s GLY 112 CO -0.09 -0.01 0.29 0.14 0.00 0.00 0.00 173.10 173.42 1uf3 s VAL 113 N -3.53 -0.39 0.00 1.40 1.01 -0.64 -1.03 120.40 117.22 1uf3 s VAL 113 Ca 0.12 -0.50 0.00 0.00 0.00 0.00 0.00 61.98 61.60 1uf3 s VAL 113 Cb -0.05 -0.98 0.00 0.00 0.00 0.00 0.00 36.38 35.35 1uf3 s VAL 113 CO 0.06 -0.48 0.00 0.61 0.00 0.00 0.00 175.10 175.29 1uf3 n GLY 114 N 5.31 -0.74 1.58 4.51 0.00 -1.26 -3.75 105.19 110.84 1uf3 n GLY 114 Ca -0.02 -1.68 0.07 0.00 0.00 0.00 0.00 46.02 44.39 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 -2.04 3.69 -0.02 0.00 0.25 -4.73 105.19 107.34 1uf3 n GLY 115 Ca 0.00 -1.36 -0.40 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 -1.30 4.32 -0.48 1.61 2.12 -0.18 -4.21 118.70 120.59 1uf3 s GLU 116 Ca 0.00 0.72 -0.17 0.00 0.36 0.00 0.00 54.97 55.88 1uf3 s GLU 116 Cb 0.00 -3.51 0.06 0.00 0.26 0.00 0.00 34.13 30.94 1uf3 s GLU 116 CO 0.00 -0.09 0.49 0.42 -0.54 0.00 0.00 175.26 175.54 1uf3 s ILE 117 N 1.36 5.07 0.18 -3.70 1.01 -1.26 -0.29 121.20 123.58 1uf3 s ILE 117 Ca 0.32 -0.73 -0.06 0.00 0.00 0.00 0.00 60.65 60.18 1uf3 s ILE 117 Cb -0.16 -4.18 -0.06 0.00 0.01 0.00 0.00 42.46 38.07 1uf3 s ILE 117 CO 0.13 -0.64 0.44 0.00 0.00 0.00 0.00 174.94 174.87 1uf3 s ALA 118 N 2.10 3.71 0.24 9.38 0.00 0.22 -4.85 121.76 132.56 1uf3 s ALA 118 Ca 0.09 -0.47 -0.05 0.00 0.00 0.00 0.00 51.96 51.53 1uf3 s ALA 118 Cb -0.21 -2.23 0.42 0.00 0.00 0.00 0.00 23.12 21.09 1uf3 s ALA 118 CO 0.10 0.60 1.76 -0.44 0.00 0.00 0.00 175.76 177.78 1uf3 h ASP 119 N 2.67 0.43 0.00 0.00 3.45 -1.94 0.58 116.42 121.61 1uf3 h ASP 119 Ca -0.46 0.08 0.00 0.00 0.43 0.00 0.00 57.03 57.08 1uf3 h ASP 119 Cb 1.17 0.02 0.00 0.00 -0.56 0.00 0.00 39.33 39.95 1uf3 h ASP 119 CO 0.71 0.21 0.00 -1.84 -1.57 0.00 0.00 179.24 176.75 1uf3 n GLU 120 N -4.90 0.00 0.00 3.56 0.28 -1.26 -3.64 120.64 114.68 1uf3 n GLU 120 Ca 0.13 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.13 1uf3 n GLU 120 Cb 0.35 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.22 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 3.91 -1.84 0.00 -1.26 -4.53 105.19 99.62 1uf3 n GLY 121 Ca 0.00 -1.79 -0.31 0.00 0.00 0.00 0.00 46.02 43.92 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 3.50 0.60 1.61 0.41 -1.26 -4.63 118.70 118.93 1uf3 s GLU 122 Ca 0.00 -0.31 -0.17 0.00 -0.41 0.00 0.00 54.97 54.08 1uf3 s GLU 122 Cb 0.00 -2.97 -0.03 0.00 -1.78 0.00 0.00 34.13 29.35 1uf3 s GLU 122 CO 0.00 0.56 1.10 -2.14 -0.49 0.00 0.00 175.26 174.29 1uf3 s PRO 123 N -2.57 3.14 -0.10 0.39 0.02 -1.26 -4.70 135.00 129.93 1uf3 s PRO 123 Ca 0.37 1.44 -0.05 0.00 0.02 0.00 0.00 61.00 62.78 1uf3 s PRO 123 Cb -0.13 -1.99 0.04 0.00 0.02 0.00 0.00 34.50 32.44 1uf3 s PRO 123 CO 0.27 -0.98 0.23 -2.00 -0.33 0.00 0.00 177.00 174.18 1uf3 s GLU 124 N -3.74 0.20 0.00 5.54 2.56 0.17 -4.97 118.70 118.46 1uf3 s GLU 124 Ca 0.69 0.49 0.00 0.00 0.00 0.00 0.00 54.97 56.14 1uf3 s GLU 124 Cb -0.21 -0.10 0.00 0.00 2.00 0.00 0.00 34.13 35.82 1uf3 s GLU 124 CO 0.34 -0.15 0.23 0.39 -0.56 0.00 0.00 175.26 175.51 1uf3 n GLU 125 N 4.10 -0.21 -0.09 4.30 1.02 -0.86 -0.24 120.64 128.66 1uf3 n GLU 125 Ca -0.24 -0.25 -0.19 0.00 -0.02 0.00 0.00 57.16 56.46 1uf3 n GLU 125 Cb 0.53 -0.68 -0.06 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 -0.02 0.00 0.23 -0.32 8.25 -1.26 -0.61 115.22 121.49 1uf3 n HIS 126 Ca 0.00 0.00 0.12 0.00 -0.26 0.00 0.00 57.72 57.58 1uf3 n HIS 126 Cb 0.19 -0.63 0.21 0.00 1.12 0.00 0.00 29.99 30.88 1uf3 n HIS 126 CO 0.00 0.00 0.00 1.49 0.64 0.00 0.00 176.34 178.47 1uf3 h GLU 127 N -0.63 0.00 -1.51 -0.41 4.57 -1.95 -3.31 114.58 111.34 1uf3 h GLU 127 Ca -0.45 0.00 0.37 0.00 -1.18 0.00 0.00 59.36 58.11 1uf3 h GLU 127 Cb 1.39 0.00 -0.11 0.00 -0.16 0.00 0.00 28.75 29.87 1uf3 h GLU 127 CO -0.27 0.00 0.94 0.00 -1.18 0.00 0.00 179.01 178.50 1uf3 s ALA 128 N -3.24 -2.50 -0.39 2.92 0.00 -1.26 -4.92 121.76 112.37 1uf3 s ALA 128 Ca 0.07 0.58 -0.09 0.00 0.00 0.00 0.00 51.96 52.52 1uf3 s ALA 128 Cb 0.05 0.52 0.06 0.00 0.00 0.00 0.00 23.12 23.75 1uf3 s ALA 128 CO 0.66 -1.10 0.20 -0.51 0.00 0.00 0.00 175.76 175.01 1uf3 s LEU 129 N -3.33 4.82 -0.03 0.00 1.43 0.26 -2.02 118.68 119.82 1uf3 s LEU 129 Ca 0.21 -1.30 0.00 0.00 -1.03 0.00 0.00 54.13 52.01 1uf3 s LEU 129 Cb 0.04 -1.96 0.03 0.00 0.03 0.00 0.00 46.19 44.33 1uf3 s LEU 129 CO -0.04 -0.44 0.01 -0.60 0.23 0.00 0.00 176.35 175.50 1uf3 s ARG 130 N 1.44 0.18 -0.08 1.70 3.52 0.67 -1.01 118.95 125.37 1uf3 s ARG 130 Ca 0.02 0.12 0.01 0.00 -0.13 0.00 0.00 55.73 55.75 1uf3 s ARG 130 Cb -0.21 -0.41 0.02 0.00 -1.56 0.00 0.00 34.95 32.79 1uf3 s ARG 130 CO 0.03 -0.15 -0.10 0.71 -0.81 0.00 0.00 175.30 174.97 1uf3 s TYR 131 N 1.08 1.41 0.78 5.12 1.51 0.60 -0.66 117.35 127.19 1uf3 s TYR 131 Ca -0.09 -0.57 -0.12 0.00 -1.01 0.00 0.00 57.07 55.28 1uf3 s TYR 131 Cb -0.13 -1.08 0.06 0.00 -0.11 0.00 0.00 41.96 40.70 1uf3 s TYR 131 CO -0.02 -0.34 1.12 -1.25 -1.11 0.00 0.00 175.55 173.95 1uf3 s PRO 132 N 0.97 2.06 0.30 -1.71 0.04 -1.26 -0.61 135.00 134.79 1uf3 s PRO 132 Ca -0.09 1.35 0.05 0.00 0.04 0.00 0.00 61.00 62.35 1uf3 s PRO 132 Cb -0.15 -1.86 0.77 0.00 0.04 0.00 0.00 34.50 33.30 1uf3 s PRO 132 CO 0.00 -1.81 1.70 0.00 0.04 0.00 0.00 177.00 176.93 1uf3 h ALA 133 N -1.01 1.51 -0.13 8.56 0.00 0.12 -0.27 119.26 128.04 1uf3 h ALA 133 Ca -0.44 0.16 0.04 0.00 0.00 0.00 0.00 54.91 54.66 1uf3 h ALA 133 Cb 1.25 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 19.16 1uf3 h ALA 133 CO 0.49 -0.33 0.11 0.11 0.00 0.00 0.00 179.25 179.63 1uf3 h TRP 134 N 0.43 0.00 -0.04 0.00 5.08 -1.86 -0.89 115.95 118.68 1uf3 h TRP 134 Ca 0.58 0.00 -0.09 0.00 1.08 0.00 0.00 58.89 60.46 1uf3 h TRP 134 Cb 1.11 0.00 0.01 0.00 -3.00 0.00 0.00 29.16 27.27 1uf3 h TRP 134 CO -0.11 0.00 -0.32 0.28 -1.28 0.00 0.00 178.44 177.01 1uf3 h VAL 135 N 0.00 1.46 -0.56 0.12 2.07 -1.38 -1.65 116.25 116.31 1uf3 h VAL 135 Ca 0.06 -1.83 0.05 0.00 0.82 0.00 0.00 66.70 65.80 1uf3 h VAL 135 Cb 0.28 2.50 -0.05 0.00 -1.52 0.00 0.00 31.29 32.50 1uf3 h VAL 135 CO -0.00 0.52 0.30 0.00 0.02 0.00 0.00 177.57 178.40 1uf3 h ALA 136 N 0.36 0.73 -0.65 1.67 0.00 -1.26 -0.91 119.26 119.21 1uf3 h ALA 136 Ca -0.03 0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.84 1uf3 h ALA 136 Cb 1.01 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.68 1uf3 h ALA 136 CO 0.07 -0.04 0.19 1.49 0.00 0.00 0.00 179.25 180.96 1uf3 h GLU 137 N 0.57 0.99 0.00 0.00 4.81 -1.23 -1.91 114.58 117.80 1uf3 h GLU 137 Ca 0.25 -0.20 -0.08 0.00 -0.13 0.00 0.00 59.36 59.19 1uf3 h GLU 137 Cb 0.14 -0.15 -0.01 0.00 0.63 0.00 0.00 28.75 29.36 1uf3 h GLU 137 CO -0.16 0.86 -0.39 -0.92 -0.73 0.00 0.00 179.01 177.67 1uf3 h TYR 138 N 0.96 0.00 0.02 0.92 3.20 -0.60 -2.07 116.97 119.40 1uf3 h TYR 138 Ca 0.21 0.00 -0.00 0.00 3.14 0.00 0.00 58.73 62.08 1uf3 h TYR 138 Cb 0.29 0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.56 1uf3 h TYR 138 CO 0.02 0.39 -0.01 0.00 -1.64 0.00 0.00 178.16 176.92 1uf3 h ARG 139 N 0.00 -0.02 0.00 1.82 -0.00 -0.62 -3.32 114.38 112.24 1uf3 h ARG 139 Ca -0.00 0.00 -0.06 0.00 -0.50 0.00 0.00 59.98 59.42 1uf3 h ARG 139 Cb 0.77 0.01 -0.01 0.00 0.00 0.00 0.00 29.97 30.74 1uf3 h ARG 139 CO 0.05 0.46 -0.27 -0.07 0.00 0.00 0.00 179.97 180.15 1uf3 h LEU 140 N -0.52 0.00 -2.83 3.04 3.38 -1.26 -3.09 115.31 114.04 1uf3 h LEU 140 Ca -0.00 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.97 1uf3 h LEU 140 Cb 0.49 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.24 1uf3 h LEU 140 CO 0.00 0.27 -0.00 0.07 0.09 0.00 0.00 178.44 178.87 1uf3 h LYS 141 N 0.00 0.00 0.00 1.13 2.10 -1.47 0.92 116.57 119.24 1uf3 h LYS 141 Ca -0.00 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.64 1uf3 h LYS 141 Cb 0.72 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 32.05 1uf3 h LYS 141 CO 0.03 0.00 -0.04 0.00 -2.00 0.00 0.00 179.45 177.44 1uf3 h ALA 142 N 2.00 1.22 0.00 0.07 0.00 -1.72 -1.78 119.26 119.04 1uf3 h ALA 142 Ca -0.00 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1uf3 h ALA 142 Cb 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.82 1uf3 h ALA 142 CO 0.00 0.06 0.00 -0.07 0.00 0.00 0.00 179.25 179.24 1uf3 h LEU 143 N 0.00 0.00 -0.75 0.00 3.38 -1.04 -1.87 115.31 115.02 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 0.19 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.94 1uf3 h LEU 143 CO 0.01 0.00 0.00 -0.50 0.09 0.00 0.00 178.44 178.04 1uf3 h TRP 144 N 0.00 0.00 0.00 1.13 4.06 -1.49 -0.13 115.95 119.52 1uf3 h TRP 144 Ca 0.00 0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.95 1uf3 h TRP 144 Cb 0.30 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.46 1uf3 h TRP 144 CO 0.00 0.00 0.00 0.93 -3.56 0.00 0.00 178.44 175.81 1uf3 h GLU 145 N 0.00 0.00 -1.61 0.49 4.39 -1.53 -3.28 114.58 113.05 1uf3 h GLU 145 Ca 0.00 0.00 -0.50 0.00 0.34 0.00 0.00 59.36 59.20 1uf3 h GLU 145 Cb 0.39 0.00 -0.41 0.00 -0.10 0.00 0.00 28.75 28.63 1uf3 h GLU 145 CO 0.00 0.00 -0.93 1.28 -1.16 0.00 0.00 179.01 178.20 1uf3 n LEU 146 N -2.44 3.01 0.13 1.33 4.77 -0.07 -4.95 117.00 118.79 1uf3 n LEU 146 Ca 0.04 -4.83 0.13 0.00 -0.03 0.00 0.00 56.01 51.32 1uf3 n LEU 146 Cb 0.39 -0.01 0.47 0.00 -2.33 0.00 0.00 43.42 41.94 1uf3 n LEU 146 CO 0.28 2.07 0.87 0.07 -1.33 0.00 0.00 177.39 179.36 1uf3 h LYS 147 N 2.86 0.00 -0.96 3.23 2.10 -1.60 -3.30 116.57 118.91 1uf3 h LYS 147 Ca 0.11 0.00 -0.19 0.00 -2.00 0.00 0.00 60.65 58.57 1uf3 h LYS 147 Cb 0.92 0.00 -0.12 0.00 -0.90 0.00 0.00 32.23 32.14 1uf3 h LYS 147 CO 0.68 0.00 0.25 -0.40 -2.00 0.00 0.00 179.45 177.98 1uf3 n ASP 148 N -2.33 3.35 -4.25 7.07 3.85 -1.26 -4.87 116.55 118.10 1uf3 n ASP 148 Ca 0.03 -2.70 -0.26 0.00 -0.71 0.00 0.00 54.79 51.14 1uf3 n ASP 148 Cb 0.31 -0.65 -0.15 0.00 -1.35 0.00 0.00 41.12 39.29 1uf3 n ASP 148 CO 0.00 0.00 0.00 -0.31 -1.01 0.00 0.00 177.20 175.88 1uf3 s TYR 149 N -1.65 1.88 0.37 2.11 1.51 -1.24 -5.11 117.35 115.23 1uf3 s TYR 149 Ca 0.27 -0.37 -0.26 0.00 -1.01 0.00 0.00 57.07 55.70 1uf3 s TYR 149 Cb 0.22 -1.15 -0.09 0.00 -0.11 0.00 0.00 41.96 40.84 1uf3 s TYR 149 CO 0.06 0.06 1.11 -1.25 -1.11 0.00 0.00 175.55 174.42 1uf3 s PRO 150 N -1.01 4.22 0.11 -1.71 0.04 -1.26 -4.78 135.00 130.61 1uf3 s PRO 150 Ca 0.08 1.72 0.07 0.00 0.04 0.00 0.00 61.00 62.91 1uf3 s PRO 150 Cb -0.09 -2.74 -0.04 0.00 0.04 0.00 0.00 34.50 31.67 1uf3 s PRO 150 CO 0.01 -0.14 -0.08 0.15 0.04 0.00 0.00 177.00 176.98 1uf3 s LYS 151 N -2.18 2.20 -0.16 4.56 1.02 -1.26 -1.33 119.74 122.59 1uf3 s LYS 151 Ca 0.55 -1.01 0.01 0.00 0.02 0.00 0.00 55.97 55.54 1uf3 s LYS 151 Cb -0.28 -2.34 0.02 0.00 -0.52 0.00 0.00 37.83 34.71 1uf3 s LYS 151 CO 0.35 0.51 -0.20 0.42 -0.92 0.00 0.00 175.35 175.51 1uf3 s ILE 152 N -1.28 2.00 -0.06 2.17 1.01 -0.08 -0.07 121.20 124.89 1uf3 s ILE 152 Ca 0.23 -0.92 0.00 0.00 0.00 0.00 0.00 60.65 59.96 1uf3 s ILE 152 Cb -0.11 -1.80 -0.03 0.00 0.01 0.00 0.00 42.46 40.53 1uf3 s ILE 152 CO 0.15 0.53 -0.03 -0.36 0.00 0.00 0.00 174.94 175.23 1uf3 s PHE 153 N 1.15 3.04 -0.14 3.97 0.40 0.35 -1.50 117.98 125.25 1uf3 s PHE 153 Ca 0.01 0.09 0.02 0.00 -0.60 0.00 0.00 56.93 56.45 1uf3 s PHE 153 Cb -0.14 -1.73 0.01 0.00 0.51 0.00 0.00 43.02 41.68 1uf3 s PHE 153 CO -0.09 0.40 -0.20 -0.51 0.70 0.00 0.00 175.22 175.53 1uf3 s LEU 154 N -0.97 1.99 0.06 -0.37 1.02 -0.56 -0.44 118.68 119.41 1uf3 s LEU 154 Ca 0.14 -0.56 0.02 0.00 0.02 0.00 0.00 54.13 53.75 1uf3 s LEU 154 Cb -0.11 -1.35 -0.03 0.00 0.02 0.00 0.00 46.19 44.72 1uf3 s LEU 154 CO 0.03 0.04 -0.07 -0.36 0.02 0.00 0.00 176.35 176.02 1uf3 s PHE 155 N 0.97 0.71 -0.13 0.29 2.99 -0.29 -1.63 117.98 120.89 1uf3 s PHE 155 Ca -0.04 -0.70 -0.06 0.00 0.00 0.00 0.00 56.93 56.13 1uf3 s PHE 155 Cb -0.15 -0.43 -0.26 0.00 0.00 0.00 0.00 43.02 42.19 1uf3 s PHE 155 CO -0.04 -0.14 0.33 1.58 -0.00 0.00 0.00 175.22 176.95 1uf3 n HIS 156 N 0.82 1.17 0.00 0.36 -0.00 -1.25 -3.26 115.22 113.07 1uf3 n HIS 156 Ca -0.18 0.25 0.00 0.00 -0.00 0.00 0.00 57.72 57.78 1uf3 n HIS 156 Cb 0.57 -1.15 0.00 0.00 -0.00 0.00 0.00 29.99 29.41 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 -3.46 0.00 -4.34 3.57 -1.04 -1.26 -3.06 114.28 104.69 1uf3 n THR 157 Ca -0.33 0.00 -0.18 0.00 -2.04 0.00 0.00 64.05 61.50 1uf3 n THR 157 Cb 1.04 -1.33 -0.10 0.00 -1.82 0.00 0.00 70.33 68.13 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 0.00 1.31 0.37 -2.82 0.04 -1.26 -4.86 135.00 127.78 1uf3 s PRO 159 Ca 0.00 -1.58 -0.27 0.00 0.04 0.00 0.00 61.00 59.19 1uf3 s PRO 159 Cb 0.00 -1.09 -0.09 0.00 0.04 0.00 0.00 34.50 33.36 1uf3 s PRO 159 CO 0.00 0.18 1.19 -0.47 0.04 0.00 0.00 177.00 177.94 1uf3 s TYR 160 N -2.99 3.12 -0.29 0.56 5.04 0.61 -4.16 117.35 119.25 1uf3 s TYR 160 Ca 0.22 1.54 -0.18 0.00 -2.44 0.00 0.00 57.07 56.21 1uf3 s TYR 160 Cb -0.01 -3.45 0.14 0.00 0.35 0.00 0.00 41.96 39.00 1uf3 s TYR 160 CO 0.06 -1.36 1.02 -1.58 -1.34 0.00 0.00 175.55 172.36 1uf3 s HIS 161 N -1.31 -0.50 0.29 4.97 2.46 -0.70 -4.82 115.29 115.67 1uf3 s HIS 161 Ca 0.54 1.06 0.01 0.00 0.47 0.00 0.00 55.06 57.13 1uf3 s HIS 161 Cb -0.33 0.34 0.54 0.00 -0.13 0.00 0.00 32.58 33.00 1uf3 s HIS 161 CO 0.42 -0.25 1.87 0.87 -2.47 0.00 0.00 174.74 175.19 1uf3 h LYS 162 N 5.46 0.99 0.00 2.88 1.57 -1.96 -2.18 116.57 123.34 1uf3 h LYS 162 Ca -0.28 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.44 1uf3 h LYS 162 Cb 1.19 -0.22 0.00 0.00 0.08 0.00 0.00 32.23 33.27 1uf3 h LYS 162 CO 0.18 0.66 0.00 0.41 -0.57 0.00 0.00 179.45 180.12 1uf3 n GLY 163 N -1.38 -0.34 0.33 3.86 0.00 -1.26 -4.49 105.19 101.91 1uf3 n GLY 163 Ca 0.16 0.00 0.16 0.00 0.00 0.00 0.00 46.02 46.35 1uf3 n GLY 163 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1uf3 h LEU 164 N 0.00 -0.27 -6.34 0.99 3.38 -1.97 -3.41 115.31 107.69 1uf3 h LEU 164 Ca 0.00 0.26 0.12 0.00 0.09 0.00 0.00 57.88 58.35 1uf3 h LEU 164 Cb 0.00 0.41 -0.21 0.00 0.09 0.00 0.00 40.66 40.95 1uf3 h LEU 164 CO 0.00 -0.32 -0.10 0.21 0.09 0.00 0.00 178.44 178.32 1uf3 s ASN 165 N -4.97 -1.07 0.52 -0.43 3.84 -0.82 -5.01 114.94 107.00 1uf3 s ASN 165 Ca -0.12 0.96 0.32 0.00 0.21 0.00 0.00 52.86 54.23 1uf3 s ASN 165 Cb 0.29 2.01 1.21 0.00 -0.55 0.00 0.00 41.25 44.21 1uf3 s ASN 165 CO 0.78 -0.20 1.92 -0.33 -2.79 0.00 0.00 177.10 176.48 1uf3 h GLU 166 N 7.93 0.00 -0.59 0.43 4.39 -1.79 -1.79 114.58 123.16 1uf3 h GLU 166 Ca -0.19 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.51 1uf3 h GLU 166 Cb 1.14 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.79 1uf3 h GLU 166 CO 0.14 0.00 0.00 1.04 -1.16 0.00 0.00 179.01 179.03 1uf3 n GLN 167 N -3.04 2.58 -0.72 2.33 1.13 -1.26 -4.84 117.38 113.56 1uf3 n GLN 167 Ca 0.01 -2.43 -0.30 0.00 -1.94 0.00 0.00 57.00 52.35 1uf3 n GLN 167 Cb 0.33 -1.54 0.20 0.00 0.11 0.00 0.00 30.24 29.34 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 -1.18 1.62 -0.01 1.08 0.00 -1.02 -4.92 107.32 102.88 1uf3 s GLY 168 Ca 0.44 0.21 -0.30 0.00 0.00 0.00 0.00 44.72 45.07 1uf3 s GLY 168 CO 0.32 0.76 1.10 -0.45 0.00 0.00 0.00 173.10 174.83 1uf3 s SER 169 N -2.72 7.19 0.23 1.64 0.15 -1.26 -3.76 113.70 115.17 1uf3 s SER 169 Ca 0.67 1.78 0.10 0.00 0.70 0.00 0.00 55.95 59.20 1uf3 s SER 169 Cb -0.23 -2.57 0.20 0.00 -1.71 0.00 0.00 66.02 61.72 1uf3 s SER 169 CO 0.60 -0.43 1.52 0.45 1.20 0.00 0.00 173.24 176.58 1uf3 h HIS 170 N 7.01 0.00 -0.24 3.44 3.86 -1.92 0.19 115.15 127.49 1uf3 h HIS 170 Ca -0.38 0.00 -0.07 0.00 -1.16 0.00 0.00 60.37 58.76 1uf3 h HIS 170 Cb 1.19 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.66 1uf3 h HIS 170 CO 0.69 0.72 -0.14 0.93 0.86 0.00 0.00 177.93 180.99 1uf3 h GLU 171 N 0.00 0.53 -0.75 2.45 4.39 -1.97 -0.35 114.58 118.87 1uf3 h GLU 171 Ca -0.01 -0.24 -0.06 0.00 0.34 0.00 0.00 59.36 59.40 1uf3 h GLU 171 Cb 1.28 -0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 29.89 1uf3 h GLU 171 CO 0.09 0.80 0.25 0.28 -1.16 0.00 0.00 179.01 179.28 1uf3 h VAL 172 N 0.24 1.26 -0.77 3.13 2.07 -1.92 -1.44 116.25 118.82 1uf3 h VAL 172 Ca 0.05 -0.88 0.03 0.00 0.82 0.00 0.00 66.70 66.72 1uf3 h VAL 172 Cb 0.65 0.41 -0.05 0.00 -1.52 0.00 0.00 31.29 30.78 1uf3 h VAL 172 CO 0.04 0.35 0.49 0.00 0.02 0.00 0.00 177.57 178.47 1uf3 h ALA 173 N 1.16 1.01 -0.39 1.67 0.00 -1.19 -2.00 119.26 119.52 1uf3 h ALA 173 Ca 0.25 -0.03 -0.07 0.00 0.00 0.00 0.00 54.91 55.05 1uf3 h ALA 173 Cb 0.28 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 1uf3 h ALA 173 CO -0.01 0.30 -0.06 1.25 0.00 0.00 0.00 179.25 180.73 1uf3 h HIS 174 N 0.96 0.69 -0.68 0.00 6.17 -0.41 -0.83 115.15 121.04 1uf3 h HIS 174 Ca 0.31 -0.10 -0.04 0.00 0.71 0.00 0.00 60.37 61.24 1uf3 h HIS 174 Cb 0.00 -0.19 -0.03 0.00 2.52 0.00 0.00 27.41 29.72 1uf3 h HIS 174 CO -0.03 0.69 0.25 -0.07 0.71 0.00 0.00 177.93 179.48 1uf3 h LEU 175 N 0.60 0.96 -0.59 0.26 3.38 -0.67 -0.37 115.31 118.89 1uf3 h LEU 175 Ca 0.11 -0.18 -0.07 0.00 0.09 0.00 0.00 57.88 57.83 1uf3 h LEU 175 Cb 0.47 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.94 1uf3 h LEU 175 CO 0.02 0.89 0.10 0.40 0.09 0.00 0.00 178.44 179.94 1uf3 h ILE 176 N 0.98 1.26 -0.08 1.22 2.04 -1.02 -1.45 117.51 120.47 1uf3 h ILE 176 Ca 0.23 -0.98 -0.09 0.00 1.00 0.00 0.00 64.86 65.01 1uf3 h ILE 176 Cb 0.24 0.75 -0.01 0.00 -0.74 0.00 0.00 36.82 37.06 1uf3 h ILE 176 CO -0.01 0.36 -0.39 0.50 0.00 0.00 0.00 178.15 178.61 1uf3 h LYS 177 N 0.88 0.16 0.05 2.37 3.64 -0.78 -0.61 116.57 122.28 1uf3 h LYS 177 Ca 0.18 -0.07 -0.00 0.00 -1.27 0.00 0.00 60.65 59.49 1uf3 h LYS 177 Cb 0.41 -0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.23 1uf3 h LYS 177 CO 0.01 0.53 -0.03 1.15 -2.27 0.00 0.00 179.45 178.84 1uf3 h THR 178 N 0.13 1.29 0.00 1.00 2.02 -0.88 -3.36 112.91 113.12 1uf3 h THR 178 Ca 0.01 -1.34 0.00 0.00 0.77 0.00 0.00 66.41 65.85 1uf3 h THR 178 Cb 0.75 2.14 0.00 0.00 -1.74 0.00 0.00 68.15 69.30 1uf3 h THR 178 CO 0.06 0.33 -0.48 1.41 0.37 0.00 0.00 175.52 177.21 1uf3 n HIS 179 N -4.84 0.35 -3.96 3.16 8.25 -0.56 -4.98 115.22 112.64 1uf3 n HIS 179 Ca -0.09 0.10 -0.27 0.00 -0.26 0.00 0.00 57.72 57.21 1uf3 n HIS 179 Cb 0.29 -0.54 -0.02 0.00 1.12 0.00 0.00 29.99 30.85 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 -1.87 -0.78 -4.76 0.41 3.02 -0.24 -4.90 115.26 106.15 1uf3 n ASN 180 Ca 0.05 -1.04 -0.39 0.00 -0.03 0.00 0.00 54.58 53.17 1uf3 n ASN 180 Cb 0.40 -2.93 0.02 0.00 -0.61 0.00 0.00 39.78 36.66 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 -6.59 3.47 0.08 3.52 0.04 -1.26 -4.72 135.00 129.54 1uf3 s PRO 181 Ca 0.06 2.26 -0.17 0.00 0.04 0.00 0.00 61.00 63.19 1uf3 s PRO 181 Cb -0.02 -2.47 -0.10 0.00 0.04 0.00 0.00 34.50 31.95 1uf3 s PRO 181 CO 0.90 -0.93 1.42 1.25 0.04 0.00 0.00 177.00 179.68 1uf3 h LEU 182 N 1.95 0.57 -8.36 -3.56 5.85 -0.82 -3.39 115.31 107.55 1uf3 h LEU 182 Ca -0.51 -0.43 -0.47 0.00 0.84 0.00 0.00 57.88 57.31 1uf3 h LEU 182 Cb 1.28 -0.16 -0.25 0.00 0.37 0.00 0.00 40.66 41.90 1uf3 h LEU 182 CO 0.59 0.88 -0.80 -0.22 -0.34 0.00 0.00 178.44 178.55 1uf3 s LEU 183 N -9.14 2.17 -0.09 2.25 2.96 -1.04 -2.08 118.68 113.71 1uf3 s LEU 183 Ca -0.13 -0.46 -0.02 0.00 -0.22 0.00 0.00 54.13 53.30 1uf3 s LEU 183 Cb 0.07 -0.68 0.03 0.00 0.50 0.00 0.00 46.19 46.12 1uf3 s LEU 183 CO 0.79 0.06 0.02 -0.69 -1.32 0.00 0.00 176.35 175.21 1uf3 s VAL 184 N -0.82 0.25 -0.17 1.68 1.01 -0.49 -0.50 120.40 121.36 1uf3 s VAL 184 Ca 0.03 0.09 -0.07 0.00 0.00 0.00 0.00 61.98 62.02 1uf3 s VAL 184 Cb -0.08 -0.51 -0.04 0.00 0.00 0.00 0.00 36.38 35.75 1uf3 s VAL 184 CO 0.01 0.15 0.07 -0.76 0.00 0.00 0.00 175.10 174.57 1uf3 s LEU 185 N 2.01 3.90 0.10 3.92 1.43 0.41 0.07 118.68 130.52 1uf3 s LEU 185 Ca 0.04 0.13 0.02 0.00 -1.03 0.00 0.00 54.13 53.30 1uf3 s LEU 185 Cb -0.13 -1.98 -0.04 0.00 0.03 0.00 0.00 46.19 44.07 1uf3 s LEU 185 CO -0.05 0.20 -0.08 0.68 0.23 0.00 0.00 176.35 177.33 1uf3 s VAL 186 N 0.19 0.77 0.44 -1.59 -7.23 -0.87 -1.14 120.40 110.97 1uf3 s VAL 186 Ca 0.05 -1.81 -0.21 0.00 -1.81 0.00 0.00 61.98 58.20 1uf3 s VAL 186 Cb -0.12 -1.53 -0.10 0.00 0.56 0.00 0.00 36.38 35.19 1uf3 s VAL 186 CO 0.00 -0.76 0.99 0.00 -0.31 0.00 0.00 175.10 175.02 1uf3 s ALA 187 N -3.16 3.00 0.00 1.32 0.00 -1.17 -4.17 121.76 117.57 1uf3 s ALA 187 Ca 0.09 0.51 0.00 0.00 0.00 0.00 0.00 51.96 52.56 1uf3 s ALA 187 Cb 0.02 -3.20 0.00 0.00 0.00 0.00 0.00 23.12 19.94 1uf3 s ALA 187 CO -0.03 -0.05 0.00 0.41 0.00 0.00 0.00 175.76 176.09 1uf3 n GLY 188 N -0.34 2.66 3.88 0.00 0.00 -1.26 -4.91 105.19 105.22 1uf3 n GLY 188 Ca 0.07 -0.93 -0.35 0.00 0.00 0.00 0.00 46.02 44.81 1uf3 n GLY 188 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1uf3 s LYS 189 N -2.00 3.56 0.00 1.61 1.02 -1.26 -2.58 119.74 120.09 1uf3 s LYS 189 Ca 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 55.97 55.90 1uf3 s LYS 189 Cb 0.00 -3.10 0.00 0.00 -0.52 0.00 0.00 37.83 34.21 1uf3 s LYS 189 CO 0.00 0.67 0.00 0.41 -0.92 0.00 0.00 175.35 175.51 1uf3 n GLY 190 N 1.22 -2.01 3.70 -3.33 0.00 -1.26 -4.91 105.19 98.61 1uf3 n GLY 190 Ca -0.12 -0.60 -0.43 0.00 0.00 0.00 0.00 46.02 44.86 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 0.53 2.55 -3.78 1.61 3.00 -1.26 -4.70 117.38 115.33 1uf3 n GLN 191 Ca 0.00 0.92 -0.05 0.00 -0.01 0.00 0.00 57.00 57.86 1uf3 n GLN 191 Cb 0.00 -2.73 -0.02 0.00 0.00 0.00 0.00 30.24 27.50 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 0.87 1.41 -0.13 -1.09 -2.85 -0.32 -5.01 119.74 112.62 1uf3 s LYS 192 Ca 0.75 -0.77 -0.30 0.00 -1.00 0.00 0.00 55.97 54.65 1uf3 s LYS 192 Cb -0.56 0.49 0.11 0.00 -2.06 0.00 0.00 37.83 35.80 1uf3 s LYS 192 CO 0.36 -0.65 0.88 -3.38 0.10 0.00 0.00 175.35 172.67 1uf3 s HIS 193 N -3.53 -0.49 0.00 1.78 -3.43 -1.26 -0.24 115.29 108.12 1uf3 s HIS 193 Ca 0.11 0.87 0.00 0.00 -0.80 0.00 0.00 55.06 55.24 1uf3 s HIS 193 Cb -0.03 0.43 0.00 0.00 -1.43 0.00 0.00 32.58 31.54 1uf3 s HIS 193 CO 0.03 -0.43 0.00 -1.91 -2.00 0.00 0.00 174.74 170.44 1uf3 n GLU 194 N 0.94 0.00 -3.13 -0.38 4.07 -0.84 -5.02 120.64 116.28 1uf3 n GLU 194 Ca -0.13 0.00 0.05 0.00 -0.06 0.00 0.00 57.16 57.02 1uf3 n GLU 194 Cb 0.57 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.95 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 -0.54 0.00 4.31 0.20 0.15 -1.20 118.68 121.60 1uf3 s LEU 196 Ca 0.00 0.04 0.00 0.00 0.69 0.00 0.00 54.13 54.86 1uf3 s LEU 196 Cb 0.00 1.30 0.00 0.00 -0.43 0.00 0.00 46.19 47.06 1uf3 s LEU 196 CO 0.00 -0.10 0.00 0.61 -0.29 0.00 0.00 176.35 176.57 1uf3 n GLY 197 N 5.06 2.58 0.51 7.98 0.00 -1.26 -0.80 105.19 119.26 1uf3 n GLY 197 Ca 0.09 -0.33 0.14 0.00 0.00 0.00 0.00 46.02 45.92 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 10.80 2.57 -2.48 4.61 0.00 -1.26 -4.88 120.51 129.86 1uf3 n ALA 198 Ca 0.00 -0.46 -0.38 0.00 0.00 0.00 0.00 53.44 52.60 1uf3 n ALA 198 Cb 0.00 -1.14 -0.06 0.00 0.00 0.00 0.00 19.45 18.25 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 -2.00 6.87 -0.47 0.00 0.01 0.02 -4.88 113.70 113.26 1uf3 s SER 199 Ca 0.37 1.04 -0.20 0.00 1.31 0.00 0.00 55.95 58.47 1uf3 s SER 199 Cb 0.21 -2.30 0.04 0.00 0.21 0.00 0.00 66.02 64.18 1uf3 s SER 199 CO 0.33 0.23 0.61 0.86 0.41 0.00 0.00 173.24 175.68 1uf3 s TRP 200 N -0.67 3.07 -0.21 2.43 -0.00 -0.88 0.30 118.94 122.97 1uf3 s TRP 200 Ca 0.26 -0.31 -0.14 0.00 -0.00 0.00 0.00 56.10 55.91 1uf3 s TRP 200 Cb -0.17 -3.37 -0.04 0.00 -0.00 0.00 0.00 33.47 29.88 1uf3 s TRP 200 CO 0.15 -0.93 0.32 0.08 -0.00 0.00 0.00 176.95 176.57 1uf3 s VAL 201 N 2.66 5.25 -0.08 5.86 1.01 -0.34 -1.40 120.40 133.36 1uf3 s VAL 201 Ca 0.18 0.54 0.04 0.00 0.00 0.00 0.00 61.98 62.74 1uf3 s VAL 201 Cb -0.17 -3.65 0.00 0.00 0.00 0.00 0.00 36.38 32.56 1uf3 s VAL 201 CO 0.15 0.29 -0.20 -0.69 0.00 0.00 0.00 175.10 174.65 1uf3 s VAL 202 N 1.16 1.75 -0.48 2.92 1.01 0.11 -1.99 120.40 124.88 1uf3 s VAL 202 Ca 0.15 -0.85 -0.12 0.00 0.00 0.00 0.00 61.98 61.17 1uf3 s VAL 202 Cb -0.14 -1.52 0.11 0.00 0.00 0.00 0.00 36.38 34.83 1uf3 s VAL 202 CO 0.07 0.49 0.38 -0.69 0.00 0.00 0.00 175.10 175.35 1uf3 s VAL 203 N 0.36 4.62 0.28 2.92 1.01 0.67 -2.04 120.40 128.22 1uf3 s VAL 203 Ca -0.15 -1.55 0.20 0.00 0.00 0.00 0.00 61.98 60.48 1uf3 s VAL 203 Cb -0.16 -3.95 0.18 0.00 0.00 0.00 0.00 36.38 32.45 1uf3 s VAL 203 CO 0.06 -0.73 1.86 1.55 0.00 0.00 0.00 175.10 177.84 1uf3 h PRO 204 N 8.61 0.00 0.00 2.72 0.13 -1.81 -0.83 132.00 140.82 1uf3 h PRO 204 Ca -0.25 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.88 1uf3 h PRO 204 Cb 1.09 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.22 1uf3 h PRO 204 CO 0.90 0.28 0.00 0.41 -0.23 0.00 0.00 178.00 179.36 1uf3 n GLY 205 N -0.20 3.20 3.32 1.56 0.00 -1.25 -2.77 105.19 109.06 1uf3 n GLY 205 Ca -0.01 -1.92 -0.41 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 5.75 0.61 1.61 -1.08 -1.06 -0.39 116.67 122.11 1uf3 s ASP 206 Ca 0.00 -1.34 0.35 0.00 -0.52 0.00 0.00 52.55 51.03 1uf3 s ASP 206 Cb 0.00 -2.03 2.02 0.00 -1.46 0.00 0.00 42.92 41.45 1uf3 s ASP 206 CO 0.00 -0.52 2.29 0.25 0.52 0.00 0.00 175.17 177.71 1uf3 h LEU 207 N 8.48 0.00 0.00 -1.34 5.85 -0.30 0.34 115.31 128.34 1uf3 h LEU 207 Ca -0.24 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.48 1uf3 h LEU 207 Cb 1.09 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.12 1uf3 h LEU 207 CO 0.76 0.01 0.00 -1.54 -0.34 0.00 0.00 178.44 177.32 1uf3 n SER 208 N -3.57 0.00 0.00 1.25 3.41 -1.16 -0.09 113.62 113.46 1uf3 n SER 208 Ca -0.03 -0.63 0.00 0.00 -0.26 0.00 0.00 58.87 57.95 1uf3 n SER 208 Cb 0.09 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.04 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 -0.99 2.81 0.00 4.33 -0.58 0.08 -4.99 120.64 121.31 1uf3 n GLU 209 Ca 0.15 -1.44 0.00 0.00 -0.42 0.00 0.00 57.16 55.44 1uf3 n GLU 209 Cb 0.07 -0.99 0.00 0.00 -0.57 0.00 0.00 31.44 29.95 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 -0.47 2.32 3.77 0.62 0.00 0.87 -4.84 105.19 107.46 1uf3 n GLY 210 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 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 -0.27 4.40 0.11 1.61 2.02 -1.04 -1.35 118.70 124.18 1uf3 s GLU 211 Ca 0.00 2.05 -0.25 0.00 0.02 0.00 0.00 54.97 56.79 1uf3 s GLU 211 Cb 0.00 -3.06 0.07 0.00 0.10 0.00 0.00 34.13 31.24 1uf3 s GLU 211 CO 0.00 -0.09 0.62 1.52 0.02 0.00 0.00 175.26 177.33 1uf3 s TYR 212 N -1.18 -0.56 0.07 1.61 -0.85 -0.87 -3.05 117.35 112.52 1uf3 s TYR 212 Ca 0.49 0.50 0.04 0.00 -0.52 0.00 0.00 57.07 57.58 1uf3 s TYR 212 Cb -0.36 0.53 -0.03 0.00 0.38 0.00 0.00 41.96 42.47 1uf3 s TYR 212 CO 0.48 -0.80 -0.13 -1.12 -1.52 0.00 0.00 175.55 172.47 1uf3 s SER 213 N -2.41 1.49 -0.35 -0.18 0.01 -0.41 -1.43 113.70 110.42 1uf3 s SER 213 Ca -0.02 -0.62 -0.03 0.00 1.31 0.00 0.00 55.95 56.60 1uf3 s SER 213 Cb -0.01 -0.03 0.08 0.00 0.21 0.00 0.00 66.02 66.27 1uf3 s SER 213 CO -0.08 -0.12 0.10 -0.22 0.41 0.00 0.00 173.24 173.34 1uf3 s LEU 214 N -1.77 4.59 0.19 2.44 2.96 -0.08 -0.69 118.68 126.31 1uf3 s LEU 214 Ca -0.03 -1.64 -0.15 0.00 -0.22 0.00 0.00 54.13 52.09 1uf3 s LEU 214 Cb -0.09 -1.78 -0.07 0.00 0.50 0.00 0.00 46.19 44.74 1uf3 s LEU 214 CO 0.02 -0.40 0.61 -0.76 -1.32 0.00 0.00 176.35 174.50 1uf3 s LEU 215 N 1.20 4.30 -0.46 -0.68 1.43 0.52 -2.16 118.68 122.84 1uf3 s LEU 215 Ca 0.02 1.17 -0.05 0.00 -1.03 0.00 0.00 54.13 54.23 1uf3 s LEU 215 Cb -0.21 -3.45 0.12 0.00 0.03 0.00 0.00 46.19 42.68 1uf3 s LEU 215 CO -0.02 0.04 0.28 -0.62 0.23 0.00 0.00 176.35 176.26 1uf3 s ASP 216 N -1.81 5.41 0.24 2.29 -1.08 -0.48 -1.07 116.67 120.18 1uf3 s ASP 216 Ca 0.41 -2.09 -0.06 0.00 -0.52 0.00 0.00 52.55 50.30 1uf3 s ASP 216 Cb -0.15 -1.89 0.33 0.00 -1.46 0.00 0.00 42.92 39.75 1uf3 s ASP 216 CO 0.20 -0.57 1.84 0.25 0.52 0.00 0.00 175.17 177.40 1uf3 h LEU 217 N 8.07 0.78 -0.72 -1.34 5.85 -1.25 0.30 115.31 127.00 1uf3 h LEU 217 Ca -0.14 0.02 -0.04 0.00 0.84 0.00 0.00 57.88 58.57 1uf3 h LEU 217 Cb 1.05 -0.14 -0.03 0.00 0.37 0.00 0.00 40.66 41.90 1uf3 h LEU 217 CO 0.75 0.49 0.31 -0.09 -0.34 0.00 0.00 178.44 179.57 1uf3 h ARG 218 N 0.91 1.06 -0.00 1.25 2.43 -1.93 -2.98 114.38 115.12 1uf3 h ARG 218 Ca 0.37 -0.18 0.00 0.00 -0.81 0.00 0.00 59.98 59.36 1uf3 h ARG 218 Cb 0.20 -0.18 0.00 0.00 -0.42 0.00 0.00 29.97 29.57 1uf3 h ARG 218 CO -0.18 0.86 -0.66 0.00 -1.51 0.00 0.00 179.97 178.48 1uf3 n ALA 219 N -2.40 3.97 -3.65 2.80 0.00 -1.11 -4.97 120.51 115.14 1uf3 n ALA 219 Ca 0.06 -0.49 -0.22 0.00 0.00 0.00 0.00 53.44 52.79 1uf3 n ALA 219 Cb 0.16 -0.94 0.05 0.00 0.00 0.00 0.00 19.45 18.72 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 -1.20 -5.82 -4.24 0.00 1.74 0.10 -4.99 116.66 102.25 1uf3 n ARG 220 Ca 0.06 0.70 -0.20 0.00 -0.77 0.00 0.00 57.85 57.64 1uf3 n ARG 220 Cb 0.35 -5.49 -0.12 0.00 -1.02 0.00 0.00 32.46 26.18 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 -5.96 1.00 0.11 5.56 1.02 -1.07 -4.99 119.74 115.41 1uf3 s LYS 221 Ca 0.18 -1.14 0.06 0.00 0.02 0.00 0.00 55.97 55.08 1uf3 s LYS 221 Cb -0.08 -1.04 -0.04 0.00 -0.52 0.00 0.00 37.83 36.15 1uf3 s LYS 221 CO 0.78 0.22 -0.03 -0.51 -0.92 0.00 0.00 175.35 174.90 1uf3 s LEU 222 N -2.11 3.33 -0.30 3.17 1.02 -1.26 -1.38 118.68 121.15 1uf3 s LEU 222 Ca 0.05 -0.27 0.00 0.00 0.02 0.00 0.00 54.13 53.93 1uf3 s LEU 222 Cb -0.08 -2.06 0.09 0.00 0.02 0.00 0.00 46.19 44.16 1uf3 s LEU 222 CO 0.03 0.16 0.06 -0.70 0.02 0.00 0.00 176.35 175.93 1uf3 s GLU 223 N -2.41 0.99 0.59 1.70 2.12 -0.92 -4.98 118.70 115.80 1uf3 s GLU 223 Ca 0.25 -1.19 -0.10 0.00 0.36 0.00 0.00 54.97 54.29 1uf3 s GLU 223 Cb -0.11 -2.34 -0.04 0.00 0.26 0.00 0.00 34.13 31.90 1uf3 s GLU 223 CO 0.17 -0.90 0.98 0.95 -0.54 0.00 0.00 175.26 175.92 1uf3 s THR 224 N 1.45 4.74 0.21 -1.70 -4.23 -1.26 -0.90 115.64 113.94 1uf3 s THR 224 Ca 0.07 0.73 -0.23 0.00 -1.18 0.00 0.00 61.69 61.09 1uf3 s THR 224 Cb -0.18 -3.86 0.04 0.00 1.34 0.00 0.00 72.50 69.84 1uf3 s THR 224 CO -0.18 -1.08 0.76 -0.83 -0.54 0.00 0.00 174.62 172.75 1uf3 s GLY 225 N -4.17 -0.25 -0.05 3.99 0.00 -0.51 -4.93 107.32 101.41 1uf3 s GLY 225 Ca 0.53 0.03 -0.05 0.00 0.00 0.00 0.00 44.72 45.24 1uf3 s GLY 225 CO 0.52 0.01 0.13 0.21 0.00 0.00 0.00 173.10 173.97 1uf3 s ASN 226 N -2.86 -0.13 0.13 1.64 3.84 -1.26 -2.04 114.94 114.26 1uf3 s ASN 226 Ca 0.09 0.24 0.23 0.00 0.21 0.00 0.00 52.86 53.63 1uf3 s ASN 226 Cb -0.04 0.27 0.11 0.00 -0.55 0.00 0.00 41.25 41.04 1uf3 s ASN 226 CO 0.01 -0.06 1.11 1.33 -2.79 0.00 0.00 177.10 176.69 1uf3 n VAL 227 N 2.92 0.40 1.46 -5.21 0.24 -0.46 -5.00 118.33 112.69 1uf3 n VAL 227 Ca -0.13 -0.39 0.14 0.00 -2.04 0.00 0.00 64.34 61.92 1uf3 n VAL 227 Cb 0.59 -0.13 0.49 0.00 -1.47 0.00 0.00 33.84 33.32 1uf3 n VAL 227 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23