#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ufn h SER 2 N 0.00 -0.75 -3.58 1.61 0.02 -2.13 -3.37 113.55 105.35 1ufn h SER 2 Ca 0.00 0.18 -0.65 0.00 -0.84 0.00 0.00 61.79 60.49 1ufn h SER 2 Cb 0.00 0.42 -0.22 0.00 0.14 0.00 0.00 62.40 62.74 1ufn h SER 2 CO 0.00 -0.24 -0.62 -0.55 -1.14 0.00 0.00 176.83 174.27 1ufn s SER 3 N -5.17 5.13 0.20 3.07 0.15 -1.26 -4.88 113.70 110.94 1ufn s SER 3 Ca -0.14 -0.18 0.00 0.00 0.70 0.00 0.00 55.95 56.33 1ufn s SER 3 Cb 0.16 -1.91 0.00 0.00 -1.71 0.00 0.00 66.02 62.56 1ufn s SER 3 CO 0.71 -0.00 0.00 0.61 1.20 0.00 0.00 173.24 175.76 1ufn n GLY 4 N 4.70 -1.55 3.03 9.45 0.00 -1.26 -5.13 105.19 114.43 1ufn n GLY 4 Ca -0.16 0.34 -0.23 0.00 0.00 0.00 0.00 46.02 45.96 1ufn n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1ufn s SER 5 N -1.96 1.63 0.02 1.61 0.15 -1.26 -5.14 113.70 108.76 1ufn s SER 5 Ca 0.00 -0.27 0.04 0.00 0.70 0.00 0.00 55.95 56.42 1ufn s SER 5 Cb 0.00 -0.62 -0.03 0.00 -1.71 0.00 0.00 66.02 63.66 1ufn s SER 5 CO 0.00 0.06 -0.08 -0.94 1.20 0.00 0.00 173.24 173.48 1ufn s SER 6 N 0.44 4.52 0.00 5.45 1.04 -1.26 -5.02 113.70 118.87 1ufn s SER 6 Ca -0.09 -0.19 0.00 0.00 0.48 0.00 0.00 55.95 56.14 1ufn s SER 6 Cb -0.13 -1.01 0.00 0.00 0.10 0.00 0.00 66.02 64.98 1ufn s SER 6 CO 0.02 0.27 0.00 0.61 0.98 0.00 0.00 173.24 175.12 1ufn n GLY 7 N 1.49 2.17 0.12 7.32 0.00 -1.26 -4.91 105.19 110.12 1ufn n GLY 7 Ca -0.15 -0.36 -0.04 0.00 0.00 0.00 0.00 46.02 45.47 1ufn n GLY 7 CO 0.00 0.00 0.00 3.43 0.00 0.00 0.00 173.32 176.75 1ufn h ASN 8 N 0.00 -0.40 -0.36 1.61 2.35 -2.04 -3.24 115.58 113.50 1ufn h ASN 8 Ca 0.00 0.04 0.00 0.00 -0.55 0.00 0.00 56.30 55.79 1ufn h ASN 8 Cb 0.00 0.15 0.00 0.00 0.05 0.00 0.00 38.32 38.52 1ufn h ASN 8 CO 0.00 -0.13 0.00 -0.90 -1.65 0.00 0.00 177.43 174.75 1ufn n ASP 9 N -3.21 3.03 -0.55 5.81 5.75 -1.26 -4.53 116.55 121.59 1ufn n ASP 9 Ca -0.02 -2.06 0.01 0.00 -0.01 0.00 0.00 54.79 52.70 1ufn n ASP 9 Cb 0.10 -0.26 0.04 0.00 -1.03 0.00 0.00 41.12 39.97 1ufn n ASP 9 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1ufn n ALA 10 N 0.50 2.62 -0.20 2.12 0.00 -1.22 -4.13 120.51 120.19 1ufn n ALA 10 Ca 0.13 -0.20 0.10 0.00 0.00 0.00 0.00 53.44 53.47 1ufn n ALA 10 Cb 0.46 -1.01 0.39 0.00 0.00 0.00 0.00 19.45 19.29 1ufn n ALA 10 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 177.50 177.26 1ufn h VAL 11 N 0.45 0.93 -0.51 0.00 3.04 -1.80 -1.00 116.25 117.36 1ufn h VAL 11 Ca 0.00 -0.23 0.15 0.00 -1.01 0.00 0.00 66.70 65.61 1ufn h VAL 11 Cb 0.55 0.20 -0.02 0.00 -2.01 0.00 0.00 31.29 30.01 1ufn h VAL 11 CO 0.04 0.12 0.85 -0.78 -1.01 0.00 0.00 177.57 176.79 1ufn h ASP 12 N 0.67 0.00 -0.03 3.17 1.82 -1.88 0.45 116.42 120.62 1ufn h ASP 12 Ca 0.36 0.00 -0.04 0.00 -0.39 0.00 0.00 57.03 56.96 1ufn h ASP 12 Cb 0.49 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.51 1ufn h ASP 12 CO -0.13 0.00 -0.13 0.15 -1.61 0.00 0.00 179.24 177.51 1ufn h PHE 13 N 0.00 0.20 -4.00 0.28 3.57 -1.53 -3.45 116.94 112.01 1ufn h PHE 13 Ca 0.24 -0.08 -0.51 0.00 3.53 0.00 0.00 57.97 61.15 1ufn h PHE 13 Cb 1.93 -0.03 0.07 0.00 2.79 0.00 0.00 35.95 40.71 1ufn h PHE 13 CO 0.00 0.77 0.49 -1.54 -2.23 0.00 0.00 178.31 175.80 1ufn s SER 14 N -6.08 6.12 0.00 0.41 1.04 0.16 -4.89 113.70 110.45 1ufn s SER 14 Ca -0.16 2.34 0.12 0.00 0.48 0.00 0.00 55.95 58.73 1ufn s SER 14 Cb 0.02 -2.61 0.70 0.00 0.10 0.00 0.00 66.02 64.23 1ufn s SER 14 CO 0.72 -0.95 1.13 -0.81 0.98 0.00 0.00 173.24 174.31 1ufn n PRO 15 N -0.51 0.49 -5.00 4.02 -0.04 -1.26 -4.67 135.00 128.03 1ufn n PRO 15 Ca 0.07 0.00 -0.31 0.00 -0.04 0.00 0.00 63.50 63.23 1ufn n PRO 15 Cb 0.48 -1.38 -0.15 0.00 -0.04 0.00 0.00 33.50 32.42 1ufn n PRO 15 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1ufn s THR 16 N -2.00 2.30 -0.01 0.52 -4.23 -1.26 -0.99 115.64 109.97 1ufn s THR 16 Ca 0.18 -1.21 0.02 0.00 -1.18 0.00 0.00 61.69 59.50 1ufn s THR 16 Cb 0.08 -1.87 -0.00 0.00 1.34 0.00 0.00 72.50 72.04 1ufn s THR 16 CO 0.14 0.45 -0.07 -0.76 -0.54 0.00 0.00 174.62 173.84 1ufn s LEU 17 N -1.02 1.96 -0.11 4.79 1.43 -0.17 -4.83 118.68 120.73 1ufn s LEU 17 Ca 0.12 -0.14 -0.29 0.00 -1.03 0.00 0.00 54.13 52.79 1ufn s LEU 17 Cb -0.10 -0.39 -0.04 0.00 0.03 0.00 0.00 46.19 45.69 1ufn s LEU 17 CO 0.01 0.08 1.54 -2.16 0.23 0.00 0.00 176.35 176.05 1ufn s PRO 18 N -0.09 4.13 0.08 1.29 0.04 -1.26 -0.90 135.00 138.29 1ufn s PRO 18 Ca 0.02 1.95 0.09 0.00 0.04 0.00 0.00 61.00 63.10 1ufn s PRO 18 Cb -0.04 -3.93 -0.03 0.00 0.04 0.00 0.00 34.50 30.54 1ufn s PRO 18 CO -0.00 -0.88 -0.23 0.14 0.04 0.00 0.00 177.00 176.06 1ufn s VAL 19 N 4.08 1.90 -0.05 -0.36 -7.23 -1.10 -3.85 120.40 113.79 1ufn s VAL 19 Ca 0.68 -1.46 -0.02 0.00 -1.81 0.00 0.00 61.98 59.36 1ufn s VAL 19 Cb -0.29 -1.67 0.03 0.00 0.56 0.00 0.00 36.38 35.01 1ufn s VAL 19 CO 0.25 0.13 0.11 0.42 -0.31 0.00 0.00 175.10 175.70 1ufn s THR 20 N -0.97 -0.04 -0.23 5.32 -4.23 0.68 -1.61 115.64 114.56 1ufn s THR 20 Ca 0.09 0.13 -0.01 0.00 -1.18 0.00 0.00 61.69 60.72 1ufn s THR 20 Cb -0.10 -0.18 0.07 0.00 1.34 0.00 0.00 72.50 73.63 1ufn s THR 20 CO 0.03 0.05 0.02 0.00 -0.54 0.00 0.00 174.62 174.19 1ufn n GLY 22 N 4.89 1.26 1.28 0.00 0.00 -1.26 -0.31 105.19 111.05 1ufn n GLY 22 Ca -0.08 0.44 0.08 0.00 0.00 0.00 0.00 46.02 46.46 1ufn n GLY 22 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1ufn n LYS 23 N 0.00 3.63 -4.31 1.61 2.85 -1.26 -4.97 118.16 115.71 1ufn n LYS 23 Ca 0.00 -2.85 -0.28 0.00 -1.05 0.00 0.00 58.31 54.13 1ufn n LYS 23 Cb 0.00 -1.90 -0.11 0.00 -0.65 0.00 0.00 35.03 32.37 1ufn n LYS 23 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1ufn s ALA 24 N -2.39 2.75 -0.03 0.58 0.00 0.58 -4.90 121.76 118.35 1ufn s ALA 24 Ca 0.45 -1.42 -0.02 0.00 0.00 0.00 0.00 51.96 50.97 1ufn s ALA 24 Cb 0.33 -0.64 0.02 0.00 0.00 0.00 0.00 23.12 22.83 1ufn s ALA 24 CO 0.15 0.53 0.08 0.15 0.00 0.00 0.00 175.76 176.67 1ufn s LYS 25 N -2.43 0.06 0.00 0.00 1.02 -1.26 -1.26 119.74 115.86 1ufn s LYS 25 Ca 0.21 0.17 0.00 0.00 0.02 0.00 0.00 55.97 56.37 1ufn s LYS 25 Cb -0.10 -0.06 0.00 0.00 -0.52 0.00 0.00 37.83 37.15 1ufn s LYS 25 CO 0.12 -0.07 0.00 0.41 -0.92 0.00 0.00 175.35 174.88 1ufn n GLY 26 N 3.51 3.73 3.29 -3.33 0.00 -0.63 -2.99 105.19 108.76 1ufn n GLY 26 Ca -0.18 -0.63 -0.10 0.00 0.00 0.00 0.00 46.02 45.10 1ufn n GLY 26 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1ufn s THR 27 N -0.90 -0.04 -0.03 2.61 2.01 0.36 -2.72 115.64 116.93 1ufn s THR 27 Ca 0.00 0.09 -0.20 0.00 0.31 0.00 0.00 61.69 61.89 1ufn s THR 27 Cb 0.00 -0.63 -0.05 0.00 0.01 0.00 0.00 72.50 71.83 1ufn s THR 27 CO 0.00 0.04 0.56 -0.22 -0.69 0.00 0.00 174.62 174.31 1ufn s LEU 28 N 1.44 4.39 -0.40 4.42 2.96 -0.08 -0.98 118.68 130.43 1ufn s LEU 28 Ca -0.09 1.08 -0.04 0.00 -0.22 0.00 0.00 54.13 54.85 1ufn s LEU 28 Cb -0.08 -2.86 0.10 0.00 0.50 0.00 0.00 46.19 43.84 1ufn s LEU 28 CO -0.13 0.09 0.20 -0.36 -1.32 0.00 0.00 176.35 174.83 1ufn s PHE 29 N -0.05 3.49 0.38 5.38 0.40 -1.13 -1.00 117.98 125.45 1ufn s PHE 29 Ca 0.30 -2.14 0.20 0.00 -0.60 0.00 0.00 56.93 54.69 1ufn s PHE 29 Cb -0.17 -3.08 1.21 0.00 0.51 0.00 0.00 43.02 41.49 1ufn s PHE 29 CO 0.16 -0.93 1.66 1.96 0.70 0.00 0.00 175.22 178.77 1ufn h GLN 30 N 8.15 0.24 -0.59 0.44 4.20 -1.43 0.71 115.11 126.82 1ufn h GLN 30 Ca -0.16 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.52 1ufn h GLN 30 Cb 1.06 -0.05 -0.03 0.00 0.30 0.00 0.00 27.48 28.76 1ufn h GLN 30 CO 0.71 0.16 0.31 1.05 -0.67 0.00 0.00 178.83 180.38 1ufn h GLU 31 N 0.24 0.84 -0.00 1.46 4.11 -1.93 0.92 114.58 120.21 1ufn h GLU 31 Ca 0.74 -0.11 0.00 0.00 0.07 0.00 0.00 59.36 60.07 1ufn h GLU 31 Cb 1.96 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 31.05 1ufn h GLU 31 CO -0.51 0.65 -0.17 1.63 0.07 0.00 0.00 179.01 180.69 1ufn n LYS 32 N -4.56 0.06 -0.01 1.06 5.02 0.21 -3.60 118.16 116.33 1ufn n LYS 32 Ca 0.04 -0.02 -0.14 0.00 -2.02 0.00 0.00 58.31 56.18 1ufn n LYS 32 Cb 0.10 -1.50 -0.14 0.00 -0.02 0.00 0.00 35.03 33.47 1ufn n LYS 32 CO 0.00 0.00 0.00 -0.11 -0.52 0.00 0.00 177.40 176.77 1ufn n LEU 33 N -1.46 1.56 -0.29 -0.35 7.94 0.11 -4.16 117.00 120.34 1ufn n LEU 33 Ca 0.07 0.34 0.12 0.00 -1.11 0.00 0.00 56.01 55.43 1ufn n LEU 33 Cb 0.33 -0.33 0.28 0.00 0.53 0.00 0.00 43.42 44.23 1ufn n LEU 33 CO 0.29 0.57 1.00 0.11 -1.11 0.00 0.00 177.39 178.25 1ufn h LYS 34 N 0.03 0.32 -0.28 1.96 1.57 -0.90 -0.11 116.57 119.16 1ufn h LYS 34 Ca -0.34 -0.02 0.06 0.00 -1.87 0.00 0.00 60.65 58.48 1ufn h LYS 34 Cb 2.02 -0.07 -0.06 0.00 0.08 0.00 0.00 32.23 34.20 1ufn h LYS 34 CO 0.08 0.21 -0.11 1.96 -0.57 0.00 0.00 179.45 181.03 1ufn h GLN 35 N 0.33 -0.06 0.00 3.15 4.20 -1.75 -3.44 115.11 117.54 1ufn h GLN 35 Ca 0.53 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.25 1ufn h GLN 35 Cb 1.01 0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.81 1ufn h GLN 35 CO -0.55 -0.04 0.00 0.41 -0.67 0.00 0.00 178.83 177.98 1ufn n GLY 36 N -1.28 1.55 0.00 3.46 0.00 -0.05 -4.97 105.19 103.90 1ufn n GLY 36 Ca -0.00 -0.79 0.01 0.00 0.00 0.00 0.00 46.02 45.23 1ufn n GLY 36 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ufn n ALA 37 N -0.42 2.39 -0.04 4.61 0.00 -1.26 -2.83 120.51 122.95 1ufn n ALA 37 Ca 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 53.44 53.42 1ufn n ALA 37 Cb 0.00 -1.03 -0.11 0.00 0.00 0.00 0.00 19.45 18.32 1ufn n ALA 37 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1ufn n SER 38 N -0.53 1.75 -4.75 0.00 2.88 -1.26 -3.32 113.62 108.38 1ufn n SER 38 Ca 0.01 0.00 -0.41 0.00 -1.33 0.00 0.00 58.87 57.15 1ufn n SER 38 Cb 0.01 1.16 -0.04 0.00 -0.75 0.00 0.00 64.21 64.59 1ufn n SER 38 CO 0.00 0.00 0.00 -0.54 -1.23 0.00 0.00 175.04 173.27 1ufn s LYS 39 N -2.59 4.57 -0.46 -1.46 -0.14 -1.13 -4.62 119.74 113.92 1ufn s LYS 39 Ca -0.06 1.85 -0.27 0.00 -1.36 0.00 0.00 55.97 56.12 1ufn s LYS 39 Cb 0.06 -3.20 -0.08 0.00 -1.68 0.00 0.00 37.83 32.93 1ufn s LYS 39 CO 0.56 0.09 2.39 1.63 -0.76 0.00 0.00 175.35 179.26 1ufn n LYS 40 N 1.62 1.16 -0.01 1.68 4.76 -1.26 -4.42 118.16 121.69 1ufn n LYS 40 Ca 0.01 0.13 -0.00 0.00 -2.87 0.00 0.00 58.31 55.57 1ufn n LYS 40 Cb 0.45 -3.18 -0.02 0.00 -1.84 0.00 0.00 35.03 30.43 1ufn n LYS 40 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1ufn s ILE 42 N -2.10 4.50 -0.30 0.00 1.01 -0.58 -2.82 121.20 120.91 1ufn s ILE 42 Ca -0.01 0.62 -0.13 0.00 0.00 0.00 0.00 60.65 61.13 1ufn s ILE 42 Cb 0.01 -4.43 -0.03 0.00 0.01 0.00 0.00 42.46 38.02 1ufn s ILE 42 CO 0.10 -0.85 0.29 -1.58 0.00 0.00 0.00 174.94 172.91 1ufn s GLN 43 N 3.69 3.82 0.99 2.79 0.74 -0.15 0.15 119.66 131.69 1ufn s GLN 43 Ca 0.35 -0.27 -0.16 0.00 0.05 0.00 0.00 55.36 55.32 1ufn s GLN 43 Cb -0.11 -3.71 0.21 0.00 1.10 0.00 0.00 33.01 30.50 1ufn s GLN 43 CO 0.25 -0.33 1.29 0.54 -0.55 0.00 0.00 175.29 176.50 1ufn s ASN 44 N 1.71 2.83 0.50 6.67 2.20 -1.17 -0.49 114.94 127.19 1ufn s ASN 44 Ca 0.10 0.32 0.20 0.00 -0.94 0.00 0.00 52.86 52.54 1ufn s ASN 44 Cb -0.16 -0.39 1.26 0.00 -2.00 0.00 0.00 41.25 39.95 1ufn s ASN 44 CO 0.11 -2.92 2.02 -0.33 -2.94 0.00 0.00 177.10 173.04 1ufn h GLU 45 N -1.77 0.13 0.00 3.55 4.39 -1.89 0.42 114.58 119.40 1ufn h GLU 45 Ca -0.44 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.25 1ufn h GLU 45 Cb 1.24 -0.03 0.00 0.00 -0.10 0.00 0.00 28.75 29.86 1ufn h GLU 45 CO 0.38 0.08 0.00 0.00 -1.16 0.00 0.00 179.01 178.31 1ufn n ALA 46 N -2.58 2.41 0.00 3.43 0.00 -1.26 -4.85 120.51 117.66 1ufn n ALA 46 Ca 0.07 -0.15 0.00 0.00 0.00 0.00 0.00 53.44 53.36 1ufn n ALA 46 Cb 0.43 -1.41 0.00 0.00 0.00 0.00 0.00 19.45 18.47 1ufn n ALA 46 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1ufn n GLY 47 N 0.63 2.99 3.61 0.00 0.00 0.15 -4.96 105.19 107.61 1ufn n GLY 47 Ca 0.18 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.77 1ufn n GLY 47 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1ufn s ASP 48 N -1.56 5.92 0.68 1.61 1.01 -1.26 -4.60 116.67 118.46 1ufn s ASP 48 Ca 0.00 1.55 -0.17 0.00 0.71 0.00 0.00 52.55 54.65 1ufn s ASP 48 Cb 0.00 -2.52 0.01 0.00 1.01 0.00 0.00 42.92 41.41 1ufn s ASP 48 CO 0.00 -1.64 1.24 0.26 0.21 0.00 0.00 175.17 175.23 1ufn s TRP 49 N 6.74 2.12 -0.02 4.23 0.52 -1.26 -3.05 118.94 128.23 1ufn s TRP 49 Ca 0.83 1.55 -0.03 0.00 0.02 0.00 0.00 56.10 58.46 1ufn s TRP 49 Cb -0.26 -3.55 0.00 0.00 -1.15 0.00 0.00 33.47 28.51 1ufn s TRP 49 CO 0.34 -2.64 0.07 -0.51 0.02 0.00 0.00 176.95 174.23 1ufn s LEU 50 N -4.68 1.75 0.46 2.99 1.43 0.39 -4.93 118.68 116.09 1ufn s LEU 50 Ca 0.78 -0.01 -0.22 0.00 -1.03 0.00 0.00 54.13 53.65 1ufn s LEU 50 Cb -0.32 0.32 -0.08 0.00 0.03 0.00 0.00 46.19 46.14 1ufn s LEU 50 CO 0.41 -0.13 1.12 0.42 0.23 0.00 0.00 176.35 178.40 1ufn s THR 51 N -0.44 3.34 0.39 5.49 -4.23 -1.26 -1.53 115.64 117.40 1ufn s THR 51 Ca -0.05 0.96 0.33 0.00 -1.18 0.00 0.00 61.69 61.75 1ufn s THR 51 Cb -0.03 -3.46 0.50 0.00 1.34 0.00 0.00 72.50 70.84 1ufn s THR 51 CO 0.00 -0.06 1.20 0.52 -0.54 0.00 0.00 174.62 175.74 1ufn n VAL 52 N -0.58 -0.08 -0.08 2.29 0.31 -1.21 0.96 118.33 119.94 1ufn n VAL 52 Ca 0.08 1.24 -0.14 0.00 -0.01 0.00 0.00 64.34 65.50 1ufn n VAL 52 Cb 0.49 -2.05 -0.10 0.00 -0.91 0.00 0.00 33.84 31.27 1ufn n VAL 52 CO 0.00 0.00 0.00 0.11 -1.32 0.00 0.00 176.83 175.62 1ufn h LYS 53 N 0.00 0.00 -0.44 5.55 1.57 -1.89 -3.36 116.57 118.00 1ufn h LYS 53 Ca 0.70 0.00 0.07 0.00 -1.87 0.00 0.00 60.65 59.55 1ufn h LYS 53 Cb 2.61 0.00 -0.09 0.00 0.08 0.00 0.00 32.23 34.83 1ufn h LYS 53 CO -0.15 0.80 -0.45 0.93 -0.57 0.00 0.00 179.45 180.02 1ufn h GLU 54 N -1.00 -0.30 -0.97 3.15 4.39 0.26 0.26 114.58 120.38 1ufn h GLU 54 Ca -0.13 0.02 0.27 0.00 0.34 0.00 0.00 59.36 59.87 1ufn h GLU 54 Cb 0.95 0.07 -0.18 0.00 -0.10 0.00 0.00 28.75 29.50 1ufn h GLU 54 CO -0.08 -0.20 0.08 0.35 -1.16 0.00 0.00 179.01 178.00 1ufn h PHE 55 N -0.32 0.05 -0.11 4.33 3.57 -1.43 0.45 116.94 123.47 1ufn h PHE 55 Ca 0.14 0.07 -0.00 0.00 3.53 0.00 0.00 57.97 61.70 1ufn h PHE 55 Cb 0.58 0.14 -0.01 0.00 2.79 0.00 0.00 35.95 39.45 1ufn h PHE 55 CO -0.65 -0.41 0.07 -0.07 -2.23 0.00 0.00 178.31 175.02 1ufn h LEU 56 N 0.03 0.13 -1.20 0.59 3.38 -1.10 -2.51 115.31 114.63 1ufn h LEU 56 Ca 0.60 -0.04 0.16 0.00 0.09 0.00 0.00 57.88 58.69 1ufn h LEU 56 Cb 1.26 -0.03 -0.08 0.00 0.09 0.00 0.00 40.66 41.90 1ufn h LEU 56 CO -0.87 0.14 0.60 0.78 0.09 0.00 0.00 178.44 179.17 1ufn h ASN 57 N 0.12 0.71 -0.98 -0.43 2.35 0.39 0.50 115.58 118.23 1ufn h ASN 57 Ca 0.04 0.05 0.08 0.00 -0.55 0.00 0.00 56.30 55.92 1ufn h ASN 57 Cb 0.03 -0.08 -0.07 0.00 0.05 0.00 0.00 38.32 38.25 1ufn h ASN 57 CO -0.01 0.33 0.63 -0.33 -1.65 0.00 0.00 177.43 176.40 1ufn h GLU 58 N 0.73 1.08 0.13 0.81 4.39 -0.83 -2.46 114.58 118.43 1ufn h GLU 58 Ca 0.49 -0.06 -0.29 0.00 0.34 0.00 0.00 59.36 59.84 1ufn h GLU 58 Cb 0.78 -0.24 0.00 0.00 -0.10 0.00 0.00 28.75 29.19 1ufn h GLU 58 CO -0.25 0.71 -1.34 0.78 -1.16 0.00 0.00 179.01 177.75 1ufn h GLY 59 N 1.11 0.31 0.00 -3.84 0.00 -0.93 -3.44 103.07 96.28 1ufn h GLY 59 Ca 0.44 -0.80 0.00 0.00 0.00 0.00 0.00 47.33 46.96 1ufn h GLY 59 CO -0.18 0.70 0.00 0.61 0.00 0.00 0.00 176.54 177.67 1ufn n GLY 60 N 1.58 2.00 0.27 4.60 0.00 -0.15 -4.37 105.19 109.12 1ufn n GLY 60 Ca -0.11 0.00 0.08 0.00 0.00 0.00 0.00 46.02 45.99 1ufn n GLY 60 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1ufn n ARG 61 N -0.32 1.98 -0.23 1.61 3.00 -1.02 -4.73 116.66 116.95 1ufn n ARG 61 Ca 0.00 -2.45 0.31 0.00 -0.00 0.00 0.00 57.85 55.71 1ufn n ARG 61 Cb 0.00 -1.49 0.64 0.00 0.00 0.00 0.00 32.46 31.60 1ufn n ARG 61 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1ufn h ALA 62 N 0.51 2.92 -0.06 5.13 0.00 -1.87 1.41 119.26 127.31 1ufn h ALA 62 Ca 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1ufn h ALA 62 Cb 1.01 0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.88 1ufn h ALA 62 CO 0.05 -1.53 0.00 0.25 0.00 0.00 0.00 179.25 178.02 1ufn n THR 63 N -3.64 0.22 -2.83 0.00 -2.24 -1.26 -4.86 114.28 99.67 1ufn n THR 63 Ca 0.23 -0.12 -0.30 0.00 -2.27 0.00 0.00 64.05 61.58 1ufn n THR 63 Cb 1.32 -0.38 -0.03 0.00 -2.10 0.00 0.00 70.33 69.14 1ufn n THR 63 CO 0.00 0.00 0.00 -0.55 -0.57 0.00 0.00 175.07 173.95 1ufn s SER 64 N -0.25 6.54 -0.23 3.42 0.15 0.48 -5.02 113.70 118.78 1ufn s SER 64 Ca 0.05 1.17 -0.03 0.00 0.70 0.00 0.00 55.95 57.85 1ufn s SER 64 Cb 0.04 -2.34 -0.18 0.00 -1.71 0.00 0.00 66.02 61.82 1ufn s SER 64 CO 0.02 -0.41 -0.12 0.29 1.20 0.00 0.00 173.24 174.22 1ufn n LYS 65 N -1.29 0.66 -4.08 5.44 4.01 -1.26 -4.90 118.16 116.74 1ufn n LYS 65 Ca 0.03 0.20 -0.33 0.00 -0.51 0.00 0.00 58.31 57.70 1ufn n LYS 65 Cb 0.54 -1.56 -0.16 0.00 -0.51 0.00 0.00 35.03 33.34 1ufn n LYS 65 CO 0.00 0.00 0.00 0.34 -1.11 0.00 0.00 177.40 176.63 1ufn s ASP 66 N -6.77 3.56 0.35 4.39 2.15 -1.26 -4.99 116.67 114.10 1ufn s ASP 66 Ca -0.33 -0.79 0.11 0.00 0.43 0.00 0.00 52.55 51.97 1ufn s ASP 66 Cb 0.09 -1.53 0.63 0.00 -0.30 0.00 0.00 42.92 41.82 1ufn s ASP 66 CO 0.62 -0.05 1.79 4.11 -0.17 0.00 0.00 175.17 181.47 1ufn h TRP 67 N 7.93 0.10 0.00 -5.34 5.08 -1.91 -2.50 115.95 119.31 1ufn h TRP 67 Ca -0.40 -0.02 -0.04 0.00 1.08 0.00 0.00 58.89 59.51 1ufn h TRP 67 Cb 1.12 -0.02 -0.01 0.00 -3.00 0.00 0.00 29.16 27.25 1ufn h TRP 67 CO 0.52 0.45 -0.19 0.87 -1.28 0.00 0.00 178.44 178.81 1ufn h LYS 68 N 0.08 0.00 0.11 0.12 1.57 -1.94 0.03 116.57 116.54 1ufn h LYS 68 Ca 0.01 0.00 -0.17 0.00 -1.87 0.00 0.00 60.65 58.62 1ufn h LYS 68 Cb 0.70 0.00 0.01 0.00 0.08 0.00 0.00 32.23 33.02 1ufn h LYS 68 CO 0.05 0.19 -0.75 0.78 -0.57 0.00 0.00 179.45 179.15 1ufn h GLY 69 N 0.82 0.27 0.97 3.86 0.00 -1.86 -2.99 103.07 104.14 1ufn h GLY 69 Ca -0.00 -0.69 -0.10 0.00 0.00 0.00 0.00 47.33 46.53 1ufn h GLY 69 CO 0.02 0.61 -0.18 -0.39 0.00 0.00 0.00 176.54 176.60 1ufn h VAL 70 N -0.48 1.29 -3.07 4.60 -1.51 -1.40 -3.43 116.25 112.24 1ufn h VAL 70 Ca -0.14 -1.31 -0.55 0.00 -1.23 0.00 0.00 66.70 63.48 1ufn h VAL 70 Cb 1.54 1.41 -0.01 0.00 -2.13 0.00 0.00 31.29 32.10 1ufn h VAL 70 CO 0.11 0.43 0.70 -0.63 -1.23 0.00 0.00 177.57 176.94 1ufn s ILE 71 N -4.58 4.12 -0.08 7.19 1.01 -0.01 -4.63 121.20 124.22 1ufn s ILE 71 Ca -0.12 1.47 0.03 0.00 0.00 0.00 0.00 60.65 62.02 1ufn s ILE 71 Cb 0.09 -3.95 -0.02 0.00 0.01 0.00 0.00 42.46 38.60 1ufn s ILE 71 CO 0.82 0.02 -0.15 -0.13 0.00 0.00 0.00 174.94 175.50 1ufn s ARG 72 N 2.03 2.78 -0.29 2.79 0.52 0.43 -3.12 118.95 124.10 1ufn s ARG 72 Ca 0.58 -0.71 0.01 0.00 -0.52 0.00 0.00 55.73 55.08 1ufn s ARG 72 Cb -0.27 -2.43 0.06 0.00 0.52 0.00 0.00 34.95 32.83 1ufn s ARG 72 CO 0.24 0.47 -0.05 0.00 0.02 0.00 0.00 175.30 175.99 1ufn n ASN 74 N 4.50 -5.34 0.00 0.00 3.02 -1.25 -1.40 115.26 114.80 1ufn n ASN 74 Ca -0.12 -0.11 0.00 0.00 -0.03 0.00 0.00 54.58 54.32 1ufn n ASN 74 Cb 0.43 -4.32 0.00 0.00 -0.61 0.00 0.00 39.78 35.27 1ufn n ASN 74 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1ufn n GLY 75 N -1.17 1.63 3.26 7.41 0.00 -1.26 -5.02 105.19 110.04 1ufn n GLY 75 Ca -0.17 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.52 1ufn n GLY 75 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1ufn s GLU 76 N -0.42 3.22 0.50 1.61 8.01 -0.49 -5.06 118.70 126.07 1ufn s GLU 76 Ca 0.00 -0.74 -0.23 0.00 0.01 0.00 0.00 54.97 54.01 1ufn s GLU 76 Cb 0.00 -2.66 -0.07 0.00 -4.31 0.00 0.00 34.13 27.10 1ufn s GLU 76 CO 0.00 -0.01 1.31 0.25 0.01 0.00 0.00 175.26 176.82 1ufn n THR 77 N 4.14 3.30 -0.24 3.63 -2.24 -1.26 0.11 114.28 121.72 1ufn n THR 77 Ca -0.19 -0.50 0.03 0.00 -2.27 0.00 0.00 64.05 61.12 1ufn n THR 77 Cb 0.52 -1.61 0.12 0.00 -2.10 0.00 0.00 70.33 67.25 1ufn n THR 77 CO 0.00 0.00 0.00 -0.07 -0.57 0.00 0.00 175.07 174.43 1ufn h LEU 78 N 1.65 -0.45 -0.87 3.22 3.38 -1.46 0.24 115.31 121.03 1ufn h LEU 78 Ca -0.50 0.20 0.13 0.00 0.09 0.00 0.00 57.88 57.79 1ufn h LEU 78 Cb 1.30 0.37 -0.09 0.00 0.09 0.00 0.00 40.66 42.33 1ufn h LEU 78 CO 0.58 -0.19 0.49 -0.09 0.09 0.00 0.00 178.44 179.32 1ufn h ARG 79 N 0.06 0.73 0.03 1.13 2.43 -1.89 0.19 114.38 117.07 1ufn h ARG 79 Ca 0.38 -0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.50 1ufn h ARG 79 Cb 0.63 -0.16 0.00 0.00 -0.42 0.00 0.00 29.97 30.01 1ufn h ARG 79 CO -0.67 0.48 -0.02 1.25 -1.51 0.00 0.00 179.97 179.51 1ufn h HIS 80 N 0.75 -0.04 -0.81 2.20 2.76 -0.88 -1.62 115.15 117.50 1ufn h HIS 80 Ca 0.45 -0.00 -0.03 0.00 -2.20 0.00 0.00 60.37 58.59 1ufn h HIS 80 Cb 0.54 0.01 -0.04 0.00 1.55 0.00 0.00 27.41 29.47 1ufn h HIS 80 CO -0.06 0.08 0.40 -0.07 -1.30 0.00 0.00 177.93 176.98 1ufn h LEU 81 N -0.15 1.06 -0.49 0.26 3.38 -0.59 -2.74 115.31 116.04 1ufn h LEU 81 Ca -0.00 -0.13 0.02 0.00 0.09 0.00 0.00 57.88 57.86 1ufn h LEU 81 Cb 0.13 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.58 1ufn h LEU 81 CO 0.01 0.88 0.30 -0.08 0.09 0.00 0.00 178.44 179.64 1ufn h GLU 82 N 1.15 0.59 -0.77 1.13 4.81 -0.47 0.69 114.58 121.71 1ufn h GLU 82 Ca 0.28 -0.04 0.06 0.00 -0.13 0.00 0.00 59.36 59.53 1ufn h GLU 82 Cb 0.10 -0.13 -0.05 0.00 0.63 0.00 0.00 28.75 29.30 1ufn h GLU 82 CO -0.04 0.39 0.50 1.96 -0.73 0.00 0.00 179.01 181.10 1ufn h GLN 83 N 0.61 0.82 -0.34 1.92 4.20 -1.01 0.15 115.11 121.45 1ufn h GLN 83 Ca 0.19 -0.05 0.00 0.00 0.06 0.00 0.00 58.65 58.85 1ufn h GLN 83 Cb -0.01 -0.19 0.00 0.00 0.30 0.00 0.00 27.48 27.58 1ufn h GLN 83 CO -0.07 0.54 0.00 1.63 -0.67 0.00 0.00 178.83 180.26 1ufn n LYS 84 N -4.48 1.24 -2.78 1.46 5.02 -0.81 -4.85 118.16 112.97 1ufn n LYS 84 Ca 0.11 -0.29 -0.19 0.00 -2.02 0.00 0.00 58.31 55.92 1ufn n LYS 84 Cb 0.20 -1.22 0.02 0.00 -0.02 0.00 0.00 35.03 34.01 1ufn n LYS 84 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1ufn n GLY 85 N 0.45 -0.37 0.11 0.72 0.00 0.51 -4.90 105.19 101.71 1ufn n GLY 85 Ca 0.03 -0.02 -0.14 0.00 0.00 0.00 0.00 46.02 45.89 1ufn n GLY 85 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1ufn n LEU 86 N -3.33 1.82 -4.55 0.99 4.77 0.17 -4.95 117.00 111.91 1ufn n LEU 86 Ca -0.13 -0.08 -0.34 0.00 -0.03 0.00 0.00 56.01 55.43 1ufn n LEU 86 Cb 0.62 -0.34 -0.12 0.00 -2.33 0.00 0.00 43.42 41.26 1ufn n LEU 86 CO 0.38 0.74 -0.38 -0.22 -1.33 0.00 0.00 177.39 176.58 1ufn s LEU 87 N -6.03 3.15 0.04 2.23 2.96 -1.19 -4.90 118.68 114.94 1ufn s LEU 87 Ca -0.24 -0.07 -0.03 0.00 -0.22 0.00 0.00 54.13 53.57 1ufn s LEU 87 Cb 0.07 -1.70 -0.28 0.00 0.50 0.00 0.00 46.19 44.78 1ufn s LEU 87 CO 0.65 0.31 0.98 2.19 -1.32 0.00 0.00 176.35 179.16 1ufn h PHE 88 N 5.66 0.46 -6.31 5.38 -0.00 -1.93 -3.40 116.94 116.80 1ufn h PHE 88 Ca -0.43 -0.34 -0.47 0.00 -0.00 0.00 0.00 57.97 56.73 1ufn h PHE 88 Cb 1.18 -0.02 -0.03 0.00 -0.00 0.00 0.00 35.95 37.09 1ufn h PHE 88 CO 0.55 1.33 -0.81 0.45 -0.00 0.00 0.00 178.31 179.83 1ufn n SER 89 N -3.48 -2.74 0.00 -0.68 2.88 -1.26 -4.63 113.62 103.70 1ufn n SER 89 Ca -0.13 -0.85 0.00 0.00 -1.33 0.00 0.00 58.87 56.56 1ufn n SER 89 Cb 1.03 -3.70 0.00 0.00 -0.75 0.00 0.00 64.21 60.79 1ufn n SER 89 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1ufn n GLY 90 N -1.67 -0.75 3.55 0.46 0.00 -1.26 -4.79 105.19 100.73 1ufn n GLY 90 Ca -0.12 -1.69 -0.37 0.00 0.00 0.00 0.00 46.02 43.84 1ufn n GLY 90 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1ufn s PRO 91 N -1.91 2.61 -0.13 1.61 0.04 -1.26 -4.93 135.00 131.03 1ufn s PRO 91 Ca 0.00 0.49 -0.29 0.00 0.04 0.00 0.00 61.00 61.24 1ufn s PRO 91 Cb 0.00 -4.48 -0.06 0.00 0.04 0.00 0.00 34.50 29.99 1ufn s PRO 91 CO 0.00 -2.83 2.11 -1.12 0.04 0.00 0.00 177.00 175.20 1ufn s SER 92 N 8.12 5.84 -0.02 6.66 0.01 -1.26 -4.87 113.70 128.18 1ufn s SER 92 Ca 0.68 2.15 -0.22 0.00 1.31 0.00 0.00 55.95 59.87 1ufn s SER 92 Cb -0.12 -2.52 -0.22 0.00 0.21 0.00 0.00 66.02 63.37 1ufn s SER 92 CO 0.18 -1.62 1.10 0.77 0.41 0.00 0.00 173.24 174.07 1ufn h SER 93 N 13.34 0.38 0.00 2.44 4.64 -1.99 -3.55 113.55 128.80 1ufn h SER 93 Ca -0.44 -0.73 0.00 0.00 -0.47 0.00 0.00 61.79 60.15 1ufn h SER 93 Cb 1.24 -0.11 0.00 0.00 -0.31 0.00 0.00 62.40 63.21 1ufn h SER 93 CO 0.96 1.06 0.00 0.61 -0.87 0.00 0.00 176.83 178.58