#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wh3 s SER 2 N 0.00 5.03 -0.25 1.61 0.15 -1.26 -4.92 113.70 114.05 1wh3 s SER 2 Ca 0.00 -0.55 -0.06 0.00 0.70 0.00 0.00 55.95 56.03 1wh3 s SER 2 Cb 0.00 -2.56 -0.02 0.00 -1.71 0.00 0.00 66.02 61.74 1wh3 s SER 2 CO 0.00 -2.83 0.04 -0.94 1.20 0.00 0.00 173.24 170.71 1wh3 s SER 3 N 8.32 4.92 0.79 5.45 1.04 -1.26 -5.05 113.70 127.92 1wh3 s SER 3 Ca 0.72 -0.37 -0.07 0.00 0.48 0.00 0.00 55.95 56.72 1wh3 s SER 3 Cb -0.08 -1.87 0.14 0.00 0.10 0.00 0.00 66.02 64.31 1wh3 s SER 3 CO 0.01 -0.07 1.10 -0.83 0.98 0.00 0.00 173.24 174.43 1wh3 s GLY 4 N 1.56 1.76 0.05 7.32 0.00 -1.26 -5.06 107.32 111.68 1wh3 s GLY 4 Ca 0.05 -1.40 -0.02 0.00 0.00 0.00 0.00 44.72 43.35 1wh3 s GLY 4 CO 0.02 -0.81 -0.04 1.44 0.00 0.00 0.00 173.10 173.71 1wh3 n SER 5 N -3.14 1.06 -4.56 1.64 7.64 -1.26 -5.01 113.62 109.98 1wh3 n SER 5 Ca 0.14 0.14 -0.37 0.00 1.01 0.00 0.00 58.87 59.78 1wh3 n SER 5 Cb 0.60 -0.34 -0.11 0.00 -1.01 0.00 0.00 64.21 63.35 1wh3 n SER 5 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1wh3 s SER 6 N -5.87 5.81 0.00 6.43 0.15 -1.26 -4.98 113.70 113.98 1wh3 s SER 6 Ca -0.04 -0.04 0.00 0.00 0.70 0.00 0.00 55.95 56.57 1wh3 s SER 6 Cb 0.01 -2.07 0.00 0.00 -1.71 0.00 0.00 66.02 62.25 1wh3 s SER 6 CO 0.06 -0.03 0.00 0.61 1.20 0.00 0.00 173.24 175.07 1wh3 n GLY 7 N 4.93 0.37 3.49 9.45 0.00 -1.26 -4.66 105.19 117.51 1wh3 n GLY 7 Ca -0.15 -2.29 -0.26 0.00 0.00 0.00 0.00 46.02 43.33 1wh3 n GLY 7 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 1wh3 s ILE 8 N -0.28 2.68 -0.19 -0.61 -4.36 0.19 -4.95 121.20 113.69 1wh3 s ILE 8 Ca 0.00 -1.98 -0.04 0.00 -0.26 0.00 0.00 60.65 58.37 1wh3 s ILE 8 Cb 0.00 -2.33 -0.02 0.00 1.25 0.00 0.00 42.46 41.36 1wh3 s ILE 8 CO 0.00 -0.18 -0.02 -1.58 0.24 0.00 0.00 174.94 173.40 1wh3 s GLN 9 N -2.92 3.57 0.22 0.37 0.74 -1.26 -2.41 119.66 117.98 1wh3 s GLN 9 Ca 0.24 -0.55 0.10 0.00 0.05 0.00 0.00 55.36 55.20 1wh3 s GLN 9 Cb -0.08 -3.00 -0.04 0.00 1.10 0.00 0.00 33.01 30.99 1wh3 s GLN 9 CO 0.13 0.05 -0.09 0.14 -0.55 0.00 0.00 175.29 174.97 1wh3 s VAL 10 N 0.88 3.15 -0.34 1.34 -7.23 -0.95 -0.75 120.40 116.50 1wh3 s VAL 10 Ca -0.00 -1.84 -0.01 0.00 -1.81 0.00 0.00 61.98 58.32 1wh3 s VAL 10 Cb -0.14 -2.60 0.08 0.00 0.56 0.00 0.00 36.38 34.27 1wh3 s VAL 10 CO 0.02 -0.22 0.07 -0.36 -0.31 0.00 0.00 175.10 174.29 1wh3 s PHE 11 N -1.98 3.44 -0.52 2.82 0.08 -0.88 -1.86 117.98 119.08 1wh3 s PHE 11 Ca 0.27 -2.22 -0.24 0.00 0.12 0.00 0.00 56.93 54.86 1wh3 s PHE 11 Cb -0.08 -2.56 0.04 0.00 -0.57 0.00 0.00 43.02 39.85 1wh3 s PHE 11 CO 0.16 -0.88 0.93 0.08 -0.10 0.00 0.00 175.22 175.41 1wh3 s VAL 12 N 1.16 4.42 -0.25 -0.44 1.01 -1.09 -1.70 120.40 123.52 1wh3 s VAL 12 Ca 0.01 0.41 -0.29 0.00 0.00 0.00 0.00 61.98 62.11 1wh3 s VAL 12 Cb -0.21 -4.51 0.01 0.00 0.00 0.00 0.00 36.38 31.68 1wh3 s VAL 12 CO -0.03 -1.03 1.03 -0.75 0.00 0.00 0.00 175.10 174.32 1wh3 s LYS 13 N 3.88 4.22 0.47 2.72 2.20 0.13 -2.65 119.74 130.71 1wh3 s LYS 13 Ca 0.32 1.27 -0.14 0.00 -0.36 0.00 0.00 55.97 57.06 1wh3 s LYS 13 Cb -0.12 -3.66 -0.07 0.00 -1.51 0.00 0.00 37.83 32.47 1wh3 s LYS 13 CO 0.21 -0.67 0.90 0.54 -0.36 0.00 0.00 175.35 175.97 1wh3 s ASN 14 N 1.30 6.59 0.14 1.43 2.20 -1.21 -0.24 114.94 125.14 1wh3 s ASN 14 Ca 0.44 1.40 -0.11 0.00 -0.94 0.00 0.00 52.86 53.65 1wh3 s ASN 14 Cb -0.14 -2.44 -0.05 0.00 -2.00 0.00 0.00 41.25 36.62 1wh3 s ASN 14 CO 0.08 -0.51 1.47 1.55 -2.94 0.00 0.00 177.10 176.75 1wh3 h PRO 15 N 1.06 0.93 -0.80 3.55 0.13 -1.90 -3.18 132.00 131.79 1wh3 h PRO 15 Ca -0.47 -0.49 0.06 0.00 -0.87 0.00 0.00 66.00 64.23 1wh3 h PRO 15 Cb 1.19 0.02 -0.06 0.00 0.13 0.00 0.00 31.00 32.27 1wh3 h PRO 15 CO 0.62 1.14 0.49 0.22 -0.23 0.00 0.00 178.00 180.25 1wh3 h ASP 16 N 0.75 0.77 0.00 1.44 3.58 -1.94 -3.47 116.42 117.55 1wh3 h ASP 16 Ca 0.06 0.02 0.00 0.00 0.42 0.00 0.00 57.03 57.53 1wh3 h ASP 16 Cb 0.97 -0.14 0.00 0.00 1.72 0.00 0.00 39.33 41.88 1wh3 h ASP 16 CO 0.09 0.49 0.00 0.61 -2.88 0.00 0.00 179.24 177.56 1wh3 n GLY 17 N -1.32 2.82 0.00 -0.78 0.00 -1.20 -5.19 105.19 99.53 1wh3 n GLY 17 Ca 0.11 -0.29 0.00 0.00 0.00 0.00 0.00 46.02 45.84 1wh3 n GLY 17 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1wh3 n GLY 18 N 0.00 -0.40 3.50 -0.02 0.00 -1.26 -4.95 105.19 102.07 1wh3 n GLY 18 Ca 0.00 -1.37 -0.00 0.00 0.00 0.00 0.00 46.02 44.64 1wh3 n GLY 18 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1wh3 s SER 19 N -4.00 -0.57 0.49 1.61 1.04 -1.26 -3.34 113.70 107.67 1wh3 s SER 19 Ca 0.00 0.83 0.07 0.00 0.48 0.00 0.00 55.95 57.33 1wh3 s SER 19 Cb 0.00 1.50 0.02 0.00 0.10 0.00 0.00 66.02 67.65 1wh3 s SER 19 CO 0.00 -0.12 0.48 -0.31 0.98 0.00 0.00 173.24 174.27 1wh3 s TYR 20 N 2.03 2.10 -0.13 5.02 2.02 -1.08 -4.95 117.35 122.36 1wh3 s TYR 20 Ca -0.05 -0.65 -0.00 0.00 -0.37 0.00 0.00 57.07 56.00 1wh3 s TYR 20 Cb -0.05 -2.11 0.02 0.00 -0.40 0.00 0.00 41.96 39.42 1wh3 s TYR 20 CO -0.17 -0.46 -0.11 0.00 -1.57 0.00 0.00 175.55 173.25 1wh3 s ALA 21 N -2.60 1.58 0.16 3.71 0.00 -1.26 -2.66 121.76 120.69 1wh3 s ALA 21 Ca 0.47 -0.73 0.08 0.00 0.00 0.00 0.00 51.96 51.78 1wh3 s ALA 21 Cb -0.04 -0.99 -0.04 0.00 0.00 0.00 0.00 23.12 22.05 1wh3 s ALA 21 CO 0.28 -0.42 -0.06 0.71 0.00 0.00 0.00 175.76 176.27 1wh3 s TYR 22 N 1.60 2.75 -0.14 0.00 1.51 -0.78 -4.98 117.35 117.32 1wh3 s TYR 22 Ca 0.05 -0.17 0.02 0.00 -1.01 0.00 0.00 57.07 55.96 1wh3 s TYR 22 Cb -0.13 -1.36 0.01 0.00 -0.11 0.00 0.00 41.96 40.37 1wh3 s TYR 22 CO -0.09 0.49 -0.21 0.00 -1.11 0.00 0.00 175.55 174.63 1wh3 s ALA 23 N -1.59 2.16 0.06 3.71 0.00 -1.26 -2.23 121.76 122.61 1wh3 s ALA 23 Ca 0.25 -1.04 -0.24 0.00 0.00 0.00 0.00 51.96 50.93 1wh3 s ALA 23 Cb -0.10 -0.98 0.06 0.00 0.00 0.00 0.00 23.12 22.11 1wh3 s ALA 23 CO 0.16 -0.05 0.57 -1.50 0.00 0.00 0.00 175.76 174.94 1wh3 s ILE 24 N 0.87 0.02 0.22 0.00 2.07 -1.01 -5.01 121.20 118.36 1wh3 s ILE 24 Ca -0.06 -0.15 -0.21 0.00 -1.41 0.00 0.00 60.65 58.82 1wh3 s ILE 24 Cb -0.15 -0.99 -0.08 0.00 0.13 0.00 0.00 42.46 41.36 1wh3 s ILE 24 CO -0.02 -0.08 0.74 0.20 -1.91 0.00 0.00 174.94 173.87 1wh3 s ASN 25 N -2.04 7.11 0.00 4.50 0.01 -1.26 -0.64 114.94 122.62 1wh3 s ASN 25 Ca -0.05 1.47 0.15 0.00 -0.71 0.00 0.00 52.86 53.72 1wh3 s ASN 25 Cb -0.01 -2.44 0.75 0.00 0.41 0.00 0.00 41.25 39.97 1wh3 s ASN 25 CO -0.03 0.04 1.41 -0.81 -1.51 0.00 0.00 177.10 176.20 1wh3 n PRO 26 N 0.80 0.22 -0.01 -0.60 -0.04 -1.26 -2.33 135.00 131.78 1wh3 n PRO 26 Ca -0.02 0.14 -0.06 0.00 -0.04 0.00 0.00 63.50 63.51 1wh3 n PRO 26 Cb 0.51 -1.50 -0.13 0.00 -0.04 0.00 0.00 33.50 32.34 1wh3 n PRO 26 CO 0.00 0.00 0.00 0.27 -0.04 0.00 0.00 175.50 175.73 1wh3 n ASN 27 N -1.28 0.87 -4.79 3.54 6.94 -1.26 -3.57 115.26 115.71 1wh3 n ASN 27 Ca 0.07 0.41 -0.35 0.00 -0.02 0.00 0.00 54.58 54.69 1wh3 n ASN 27 Cb 0.12 -0.01 -0.02 0.00 -2.36 0.00 0.00 39.78 37.51 1wh3 n ASN 27 CO 0.00 0.00 0.00 -0.55 -1.03 0.00 0.00 177.26 175.68 1wh3 s SER 28 N -6.01 6.19 0.89 0.53 0.15 -0.98 -4.89 113.70 109.59 1wh3 s SER 28 Ca -0.04 2.02 -0.11 0.00 0.70 0.00 0.00 55.95 58.52 1wh3 s SER 28 Cb 0.08 -2.57 0.12 0.00 -1.71 0.00 0.00 66.02 61.94 1wh3 s SER 28 CO 0.82 -0.89 1.05 0.49 1.20 0.00 0.00 173.24 175.92 1wh3 n PHE 29 N -0.97 0.62 -0.12 3.44 3.72 -1.26 -3.92 117.46 118.96 1wh3 n PHE 29 Ca 0.10 0.38 0.11 0.00 -0.05 0.00 0.00 57.45 57.98 1wh3 n PHE 29 Cb 0.52 -1.99 0.46 0.00 -0.94 0.00 0.00 39.48 37.52 1wh3 n PHE 29 CO 0.00 0.00 0.00 0.82 -0.05 0.00 0.00 176.76 177.53 1wh3 h ILE 30 N -1.61 0.91 -0.74 4.37 1.08 -0.64 -0.69 117.51 120.20 1wh3 h ILE 30 Ca -0.44 -0.17 0.13 0.00 -0.39 0.00 0.00 64.86 63.98 1wh3 h ILE 30 Cb 1.28 0.37 -0.05 0.00 -3.07 0.00 0.00 36.82 35.35 1wh3 h ILE 30 CO 0.41 0.09 0.49 0.25 -0.69 0.00 0.00 178.15 178.70 1wh3 h LEU 31 N 0.50 0.46 -1.90 1.44 5.85 -1.57 -0.14 115.31 119.96 1wh3 h LEU 31 Ca 0.30 0.02 0.07 0.00 0.84 0.00 0.00 57.88 59.11 1wh3 h LEU 31 Cb 0.51 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.45 1wh3 h LEU 31 CO -0.09 0.25 0.43 1.23 -0.34 0.00 0.00 178.44 179.92 1wh3 h GLY 32 N 0.50 0.00 0.69 3.75 0.00 -1.40 0.35 103.07 106.95 1wh3 h GLY 32 Ca 0.35 0.00 -0.36 0.00 0.00 0.00 0.00 47.33 47.32 1wh3 h GLY 32 CO -0.12 0.00 -1.94 -2.00 0.00 0.00 0.00 176.54 172.48 1wh3 h LEU 33 N 0.00 0.47 0.14 3.11 5.85 -1.18 -3.35 115.31 120.35 1wh3 h LEU 33 Ca 0.11 -0.95 -0.01 0.00 0.84 0.00 0.00 57.88 57.87 1wh3 h LEU 33 Cb 0.97 -0.15 0.00 0.00 0.37 0.00 0.00 40.66 41.85 1wh3 h LEU 33 CO -0.00 1.85 -0.07 0.11 -0.34 0.00 0.00 178.44 179.99 1wh3 h LYS 34 N 0.08 -0.18 -0.88 1.25 6.56 -0.99 -2.92 116.57 119.49 1wh3 h LYS 34 Ca -0.41 0.01 0.23 0.00 -1.06 0.00 0.00 60.65 59.43 1wh3 h LYS 34 Cb 2.05 0.04 -0.13 0.00 -0.57 0.00 0.00 32.23 33.62 1wh3 h LYS 34 CO 0.11 0.07 0.29 0.37 -2.06 0.00 0.00 179.45 178.23 1wh3 h GLN 35 N -0.41 0.26 -0.33 3.15 5.75 -1.26 0.71 115.11 122.98 1wh3 h GLN 35 Ca -0.02 -0.02 -0.03 0.00 -0.15 0.00 0.00 58.65 58.44 1wh3 h GLN 35 Cb 0.33 -0.06 -0.02 0.00 1.07 0.00 0.00 27.48 28.80 1wh3 h GLN 35 CO 0.03 0.17 0.08 1.96 -2.65 0.00 0.00 178.83 178.43 1wh3 h GLN 36 N 0.27 0.48 -0.02 1.69 4.20 -1.65 0.91 115.11 120.98 1wh3 h GLN 36 Ca 0.55 -0.07 -0.17 0.00 0.06 0.00 0.00 58.65 59.02 1wh3 h GLN 36 Cb 1.10 -0.09 -0.01 0.00 0.30 0.00 0.00 27.48 28.78 1wh3 h GLN 36 CO -0.61 0.44 -0.77 0.82 -0.67 0.00 0.00 178.83 178.05 1wh3 h ILE 37 N 0.47 1.48 0.01 2.54 2.04 0.52 -1.12 117.51 123.45 1wh3 h ILE 37 Ca 0.11 -2.43 -0.21 0.00 1.00 0.00 0.00 64.86 63.33 1wh3 h ILE 37 Cb 0.18 2.32 -0.03 0.00 -0.74 0.00 0.00 36.82 38.55 1wh3 h ILE 37 CO -0.00 0.71 -1.00 -0.08 0.00 0.00 0.00 178.15 177.77 1wh3 h GLU 38 N 0.09 0.02 0.00 2.37 4.81 -0.38 0.18 114.58 121.67 1wh3 h GLU 38 Ca -0.02 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 59.17 1wh3 h GLU 38 Cb 1.34 0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.74 1wh3 h GLU 38 CO 0.11 1.00 -0.49 -0.44 -0.73 0.00 0.00 179.01 178.46 1wh3 h ASP 39 N 0.01 0.00 0.00 1.04 5.19 -0.83 -0.46 116.42 121.37 1wh3 h ASP 39 Ca -0.02 -0.13 -0.40 0.00 -0.62 0.00 0.00 57.03 55.86 1wh3 h ASP 39 Cb 1.75 0.00 -0.06 0.00 0.18 0.00 0.00 39.33 41.20 1wh3 h ASP 39 CO 0.13 0.07 -2.40 0.00 -3.12 0.00 0.00 179.24 173.92 1wh3 n GLN 40 N -2.28 0.57 0.05 3.56 1.13 -0.43 -4.58 117.38 115.41 1wh3 n GLN 40 Ca 0.03 0.19 0.05 0.00 -1.94 0.00 0.00 57.00 55.34 1wh3 n GLN 40 Cb 0.46 -1.44 -0.06 0.00 0.11 0.00 0.00 30.24 29.31 1wh3 n GLN 40 CO 0.00 0.00 0.00 1.04 -1.44 0.00 0.00 177.06 176.66 1wh3 n GLN 41 N -3.69 0.62 0.00 -1.09 6.02 0.63 -4.97 117.38 114.90 1wh3 n GLN 41 Ca -0.47 0.15 0.00 0.00 -0.01 0.00 0.00 57.00 56.67 1wh3 n GLN 41 Cb 0.90 -1.79 0.00 0.00 1.02 0.00 0.00 30.24 30.37 1wh3 n GLN 41 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1wh3 n GLY 42 N 1.31 3.21 3.77 1.08 0.00 -0.18 -5.01 105.19 109.37 1wh3 n GLY 42 Ca -0.06 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.55 1wh3 n GLY 42 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1wh3 s LEU 43 N 0.00 4.40 0.93 0.99 0.20 -1.25 -4.88 118.68 119.06 1wh3 s LEU 43 Ca 0.00 2.77 -0.12 0.00 0.69 0.00 0.00 54.13 57.47 1wh3 s LEU 43 Cb 0.00 -3.66 0.15 0.00 -0.43 0.00 0.00 46.19 42.25 1wh3 s LEU 43 CO 0.00 -0.62 1.09 -2.16 -0.29 0.00 0.00 176.35 174.37 1wh3 s PRO 44 N -1.88 0.98 -0.11 0.98 0.04 -1.26 -3.91 135.00 129.84 1wh3 s PRO 44 Ca 0.50 0.72 -0.21 0.00 0.04 0.00 0.00 61.00 62.05 1wh3 s PRO 44 Cb -0.41 -1.78 -0.18 0.00 0.04 0.00 0.00 34.50 32.16 1wh3 s PRO 44 CO 0.55 -2.40 0.65 0.87 0.04 0.00 0.00 177.00 176.71 1wh3 h LYS 45 N -1.66 -0.04 -0.37 4.56 1.57 -1.94 -2.35 116.57 116.34 1wh3 h LYS 45 Ca -0.51 0.00 0.11 0.00 -1.87 0.00 0.00 60.65 58.38 1wh3 h LYS 45 Cb 1.30 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 33.60 1wh3 h LYS 45 CO 0.56 0.59 0.88 1.57 -0.57 0.00 0.00 179.45 182.47 1wh3 h LYS 46 N -0.94 0.00 0.00 3.15 2.10 -2.01 -1.38 116.57 117.48 1wh3 h LYS 46 Ca -0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1wh3 h LYS 46 Cb 0.65 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.98 1wh3 h LYS 46 CO 0.01 0.00 -0.71 1.04 -2.00 0.00 0.00 179.45 177.78 1wh3 n GLN 47 N -2.96 0.47 -1.62 0.07 1.13 -1.23 -4.84 117.38 108.40 1wh3 n GLN 47 Ca 0.08 0.37 -0.50 0.00 -1.94 0.00 0.00 57.00 55.01 1wh3 n GLN 47 Cb 1.00 -1.53 -0.05 0.00 0.11 0.00 0.00 30.24 29.77 1wh3 n GLN 47 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1wh3 n GLN 48 N -4.46 1.76 -3.92 -1.09 10.64 -0.52 -3.23 117.38 116.56 1wh3 n GLN 48 Ca -0.10 0.60 -0.29 0.00 -1.83 0.00 0.00 57.00 55.38 1wh3 n GLN 48 Cb 0.37 -2.59 -0.16 0.00 -0.86 0.00 0.00 30.24 27.00 1wh3 n GLN 48 CO 0.00 0.00 0.00 -1.14 -1.83 0.00 0.00 177.06 174.09 1wh3 s GLN 49 N 4.75 1.60 0.31 2.61 0.74 -1.07 -4.85 119.66 123.76 1wh3 s GLN 49 Ca 0.98 -0.69 0.05 0.00 0.05 0.00 0.00 55.36 55.74 1wh3 s GLN 49 Cb -0.75 -2.24 -0.02 0.00 1.10 0.00 0.00 33.01 31.10 1wh3 s GLN 49 CO 0.52 -0.47 0.45 -0.51 -0.55 0.00 0.00 175.29 174.73 1wh3 s LEU 50 N 1.53 4.09 -0.01 3.68 1.43 -1.26 -2.65 118.68 125.49 1wh3 s LEU 50 Ca -0.01 0.05 -0.17 0.00 -1.03 0.00 0.00 54.13 52.96 1wh3 s LEU 50 Cb -0.16 -2.91 0.03 0.00 0.03 0.00 0.00 46.19 43.18 1wh3 s LEU 50 CO -0.08 -0.29 0.37 -1.61 0.23 0.00 0.00 176.35 174.98 1wh3 s GLU 51 N -4.15 0.76 -0.12 1.70 2.02 -1.19 -3.94 118.70 113.79 1wh3 s GLU 51 Ca 0.40 -0.18 -0.03 0.00 0.02 0.00 0.00 54.97 55.18 1wh3 s GLU 51 Cb -0.09 0.34 0.05 0.00 0.10 0.00 0.00 34.13 34.53 1wh3 s GLU 51 CO 0.32 -0.23 0.07 0.12 0.02 0.00 0.00 175.26 175.56 1wh3 s PHE 52 N -1.55 0.26 -1.33 1.61 5.36 -0.98 -3.56 117.98 117.79 1wh3 s PHE 52 Ca -0.11 -0.15 -0.05 0.00 -0.96 0.00 0.00 56.93 55.65 1wh3 s PHE 52 Cb -0.04 -0.66 0.02 0.00 -0.34 0.00 0.00 43.02 42.01 1wh3 s PHE 52 CO 0.04 -0.39 1.00 1.04 -1.46 0.00 0.00 175.22 175.45 1wh3 n GLN 53 N 5.25 -6.54 -3.10 10.12 1.13 -1.26 -2.51 117.38 120.48 1wh3 n GLN 53 Ca -0.06 0.75 -0.14 0.00 -1.94 0.00 0.00 57.00 55.62 1wh3 n GLN 53 Cb 0.49 -5.67 0.06 0.00 0.11 0.00 0.00 30.24 25.23 1wh3 n GLN 53 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1wh3 n GLY 54 N -1.60 -0.07 3.12 1.08 0.00 -1.26 -5.04 105.19 101.42 1wh3 n GLY 54 Ca -0.14 -0.07 -0.08 0.00 0.00 0.00 0.00 46.02 45.73 1wh3 n GLY 54 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1wh3 s GLN 55 N -5.41 0.72 -0.27 1.61 -0.21 -1.04 -5.14 119.66 109.91 1wh3 s GLN 55 Ca 0.20 -1.29 -0.02 0.00 0.02 0.00 0.00 55.36 54.27 1wh3 s GLN 55 Cb -0.09 0.14 0.03 0.00 1.00 0.00 0.00 33.01 34.10 1wh3 s GLN 55 CO 0.49 -0.13 -0.02 0.08 -2.12 0.00 0.00 175.29 173.58 1wh3 s VAL 56 N -3.90 3.02 0.00 1.09 1.01 -1.26 -2.32 120.40 118.05 1wh3 s VAL 56 Ca 0.12 -1.14 -0.30 0.00 0.00 0.00 0.00 61.98 60.66 1wh3 s VAL 56 Cb 0.07 -2.62 -0.03 0.00 0.00 0.00 0.00 36.38 33.80 1wh3 s VAL 56 CO -0.06 0.07 1.02 -0.76 0.00 0.00 0.00 175.10 175.36 1wh3 s LEU 57 N 1.31 4.36 0.00 3.92 1.43 -1.25 -5.04 118.68 123.41 1wh3 s LEU 57 Ca -0.02 1.71 -0.09 0.00 -1.03 0.00 0.00 54.13 54.70 1wh3 s LEU 57 Cb -0.18 -3.57 0.12 0.00 0.03 0.00 0.00 46.19 42.60 1wh3 s LEU 57 CO -0.02 -0.31 0.74 0.00 0.23 0.00 0.00 176.35 176.99 1wh3 n GLN 58 N 4.00 -0.69 -0.04 1.70 1.13 -1.26 -4.87 117.38 117.35 1wh3 n GLN 58 Ca 0.07 -1.18 -0.01 0.00 -1.94 0.00 0.00 57.00 53.94 1wh3 n GLN 58 Cb 0.50 -0.75 -0.10 0.00 0.11 0.00 0.00 30.24 30.00 1wh3 n GLN 58 CO 0.00 0.00 0.00 -0.25 -1.44 0.00 0.00 177.06 175.37 1wh3 n ASP 59 N -3.46 1.99 0.03 1.08 9.92 -1.26 -4.42 116.55 120.43 1wh3 n ASP 59 Ca 0.09 0.00 -0.10 0.00 -0.53 0.00 0.00 54.79 54.25 1wh3 n ASP 59 Cb 0.33 1.14 -0.13 0.00 -0.64 0.00 0.00 41.12 41.81 1wh3 n ASP 59 CO 0.00 0.00 0.00 4.11 0.13 0.00 0.00 177.20 181.44 1wh3 h TRP 60 N 0.00 0.12 -2.73 1.24 0.09 -1.96 -2.03 115.95 110.68 1wh3 h TRP 60 Ca -0.19 -0.09 -0.30 0.00 0.09 0.00 0.00 58.89 58.40 1wh3 h TRP 60 Cb 1.27 -0.00 0.17 0.00 0.08 0.00 0.00 29.16 30.67 1wh3 h TRP 60 CO 0.00 1.11 -0.05 1.28 0.09 0.00 0.00 178.44 180.87 1wh3 n LEU 61 N -3.26 0.00 -4.51 0.11 4.77 -1.26 -4.65 117.00 108.20 1wh3 n LEU 61 Ca -0.11 -0.80 -0.24 0.00 -0.03 0.00 0.00 56.01 54.83 1wh3 n LEU 61 Cb 1.01 -0.81 -0.11 0.00 -2.33 0.00 0.00 43.42 41.19 1wh3 n LEU 61 CO 0.47 -2.34 -0.36 -0.83 -1.33 0.00 0.00 177.39 173.00 1wh3 s GLY 62 N -3.36 2.11 0.32 -0.72 0.00 -1.26 -0.18 107.32 104.23 1wh3 s GLY 62 Ca 0.55 -2.06 0.04 0.00 0.00 0.00 0.00 44.72 43.25 1wh3 s GLY 62 CO 0.45 -1.97 1.82 1.41 0.00 0.00 0.00 173.10 174.81 1wh3 h LEU 63 N 2.08 0.48 -0.33 0.66 4.07 -1.70 -2.97 115.31 117.60 1wh3 h LEU 63 Ca -0.42 -0.12 -0.14 0.00 0.08 0.00 0.00 57.88 57.29 1wh3 h LEU 63 Cb 1.24 -0.13 -0.00 0.00 1.08 0.00 0.00 40.66 42.85 1wh3 h LEU 63 CO 0.71 0.62 -0.33 1.23 -1.08 0.00 0.00 178.44 179.59 1wh3 h GLY 64 N 0.90 0.87 -0.95 0.83 0.00 -1.91 -2.63 103.07 100.18 1wh3 h GLY 64 Ca 0.09 -0.89 0.31 0.00 0.00 0.00 0.00 47.33 46.84 1wh3 h GLY 64 CO 0.02 0.81 0.19 -2.22 0.00 0.00 0.00 176.54 175.34 1wh3 h ILE 65 N 0.57 0.03 0.16 2.60 1.08 -1.87 0.16 117.51 120.24 1wh3 h ILE 65 Ca 0.05 -0.01 -0.23 0.00 -0.39 0.00 0.00 64.86 64.29 1wh3 h ILE 65 Cb 0.91 0.01 0.02 0.00 -3.07 0.00 0.00 36.82 34.69 1wh3 h ILE 65 CO 0.08 0.00 -1.05 1.88 -0.69 0.00 0.00 178.15 178.37 1wh3 h TYR 66 N 0.02 0.60 0.00 1.37 0.05 -1.66 -3.49 116.97 113.86 1wh3 h TYR 66 Ca 0.67 -0.44 0.00 0.00 0.05 0.00 0.00 58.73 59.01 1wh3 h TYR 66 Cb 1.52 -0.02 0.00 0.00 1.01 0.00 0.00 36.73 39.24 1wh3 h TYR 66 CO -0.35 1.40 0.00 0.41 -1.05 0.00 0.00 178.16 178.58 1wh3 n GLY 67 N 1.69 1.63 3.68 3.88 0.00 0.57 -5.09 105.19 111.57 1wh3 n GLY 67 Ca -0.17 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.47 1wh3 n GLY 67 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1wh3 n ILE 68 N -1.03 3.63 -4.37 -0.61 5.41 -1.16 -5.02 119.36 116.21 1wh3 n ILE 68 Ca 0.00 -0.50 -0.24 0.00 1.00 0.00 0.00 62.75 63.01 1wh3 n ILE 68 Cb 0.00 -1.43 -0.09 0.00 -0.71 0.00 0.00 39.64 37.42 1wh3 n ILE 68 CO 0.00 0.00 0.00 -1.10 0.00 0.00 0.00 176.55 175.45 1wh3 s GLN 69 N -2.73 2.02 0.46 0.38 -1.52 -1.26 -4.91 119.66 112.10 1wh3 s GLN 69 Ca 0.72 -1.65 -0.25 0.00 -1.95 0.00 0.00 55.36 52.24 1wh3 s GLN 69 Cb -0.44 -1.95 -0.08 0.00 -0.22 0.00 0.00 33.01 30.32 1wh3 s GLN 69 CO 0.49 0.28 1.40 0.16 -0.25 0.00 0.00 175.29 177.37 1wh3 s ASP 70 N -3.63 5.80 -0.70 5.90 1.47 -1.26 -3.21 116.67 121.04 1wh3 s ASP 70 Ca 0.32 2.87 -0.02 0.00 1.18 0.00 0.00 52.55 56.90 1wh3 s ASP 70 Cb -0.04 -2.65 0.00 0.00 -0.34 0.00 0.00 42.92 39.90 1wh3 s ASP 70 CO 0.18 -1.22 0.59 -0.24 0.68 0.00 0.00 175.17 175.17 1wh3 n SER 71 N -0.32 -2.86 -4.93 2.11 2.88 0.07 -4.98 113.62 105.58 1wh3 n SER 71 Ca 0.06 -0.33 -0.20 0.00 -1.33 0.00 0.00 58.87 57.07 1wh3 n SER 71 Cb 0.43 -3.06 0.06 0.00 -0.75 0.00 0.00 64.21 60.88 1wh3 n SER 71 CO 0.00 0.00 0.00 1.51 -1.23 0.00 0.00 175.04 175.32 1wh3 s ASP 72 N -3.56 5.05 -0.08 -3.46 -4.77 -1.20 -4.94 116.67 103.71 1wh3 s ASP 72 Ca 0.11 -0.51 0.03 0.00 -3.30 0.00 0.00 52.55 48.89 1wh3 s ASP 72 Cb -0.05 -0.16 0.01 0.00 -1.09 0.00 0.00 42.92 41.63 1wh3 s ASP 72 CO 0.41 -1.33 -0.18 -0.89 0.70 0.00 0.00 175.17 173.88 1wh3 s THR 73 N -2.74 1.57 -0.09 2.11 2.01 -1.26 -2.06 115.64 115.17 1wh3 s THR 73 Ca 0.61 -0.74 0.01 0.00 0.31 0.00 0.00 61.69 61.88 1wh3 s THR 73 Cb -0.07 -1.38 0.02 0.00 0.01 0.00 0.00 72.50 71.08 1wh3 s THR 73 CO 0.39 0.45 -0.09 -0.76 -0.69 0.00 0.00 174.62 173.92 1wh3 s LEU 74 N 0.44 1.38 0.18 4.42 1.43 -0.69 -4.90 118.68 120.94 1wh3 s LEU 74 Ca -0.15 -0.28 -0.28 0.00 -1.03 0.00 0.00 54.13 52.39 1wh3 s LEU 74 Cb -0.16 -0.80 -0.08 0.00 0.03 0.00 0.00 46.19 45.18 1wh3 s LEU 74 CO 0.06 -0.05 0.88 -0.63 0.23 0.00 0.00 176.35 176.83 1wh3 s ILE 75 N 1.21 4.29 -0.14 -0.59 -1.09 -1.23 0.21 121.20 123.86 1wh3 s ILE 75 Ca -0.04 1.93 0.01 0.00 -2.23 0.00 0.00 60.65 60.32 1wh3 s ILE 75 Cb -0.14 -4.25 -0.00 0.00 -1.58 0.00 0.00 42.46 36.48 1wh3 s ILE 75 CO -0.03 0.47 -0.16 -0.22 -1.23 0.00 0.00 174.94 173.76 1wh3 s LEU 76 N -0.88 2.45 -0.08 2.97 2.96 0.67 -3.15 118.68 123.63 1wh3 s LEU 76 Ca 0.40 -0.46 -0.04 0.00 -0.22 0.00 0.00 54.13 53.82 1wh3 s LEU 76 Cb -0.24 -1.54 0.04 0.00 0.50 0.00 0.00 46.19 44.95 1wh3 s LEU 76 CO 0.29 0.12 0.18 -0.44 -1.32 0.00 0.00 176.35 175.18 1wh3 s SER 77 N 0.63 -0.13 0.59 3.68 0.01 -1.09 -2.93 113.70 114.46 1wh3 s SER 77 Ca -0.09 0.37 -0.16 0.00 1.31 0.00 0.00 55.95 57.38 1wh3 s SER 77 Cb -0.16 0.26 -0.04 0.00 0.21 0.00 0.00 66.02 66.29 1wh3 s SER 77 CO 0.03 -0.16 1.05 -1.59 0.41 0.00 0.00 173.24 172.98 1wh3 s LYS 78 N 1.24 3.38 0.60 12.44 -2.85 -1.26 -2.58 119.74 130.71 1wh3 s LYS 78 Ca -0.09 1.17 -0.14 0.00 -1.00 0.00 0.00 55.97 55.91 1wh3 s LYS 78 Cb -0.11 -2.04 -0.04 0.00 -2.06 0.00 0.00 37.83 33.58 1wh3 s LYS 78 CO -0.07 -0.76 1.04 0.15 0.10 0.00 0.00 175.35 175.81 1wh3 s LYS 79 N -4.09 3.39 0.38 1.78 -0.14 -1.20 -4.96 119.74 114.91 1wh3 s LYS 79 Ca 0.63 1.05 -0.27 0.00 -1.36 0.00 0.00 55.97 56.02 1wh3 s LYS 79 Cb -0.15 -2.05 -0.09 0.00 -1.68 0.00 0.00 37.83 33.86 1wh3 s LYS 79 CO 0.37 -0.74 1.25 0.15 -0.76 0.00 0.00 175.35 175.62 1wh3 s LYS 80 N -4.42 4.11 0.00 1.68 3.01 -1.26 -5.03 119.74 117.84 1wh3 s LYS 80 Ca 0.60 2.06 0.00 0.00 -1.01 0.00 0.00 55.97 57.62 1wh3 s LYS 80 Cb -0.14 -2.82 0.00 0.00 -1.01 0.00 0.00 37.83 33.86 1wh3 s LYS 80 CO 0.42 -0.34 0.00 0.41 0.51 0.00 0.00 175.35 176.35 1wh3 n GLY 81 N 0.72 1.50 3.81 -3.33 0.00 -1.26 -4.92 105.19 101.70 1wh3 n GLY 81 Ca 0.03 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.81 1wh3 n GLY 81 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1wh3 n SER 82 N 0.00 -1.23 -0.79 1.61 2.88 -1.26 -4.92 113.62 109.91 1wh3 n SER 82 Ca 0.00 -0.88 0.00 0.00 -1.33 0.00 0.00 58.87 56.66 1wh3 n SER 82 Cb 0.00 -3.70 0.00 0.00 -0.75 0.00 0.00 64.21 59.76 1wh3 n SER 82 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wh3 n GLY 83 N -1.71 1.58 3.61 0.46 0.00 -1.26 -5.12 105.19 102.75 1wh3 n GLY 83 Ca -0.27 -0.88 -0.43 0.00 0.00 0.00 0.00 46.02 44.44 1wh3 n GLY 83 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wh3 s PRO 84 N -1.36 3.54 -0.00 1.61 0.04 -1.26 -4.98 135.00 132.60 1wh3 s PRO 84 Ca 0.00 1.44 -0.29 0.00 0.04 0.00 0.00 61.00 62.19 1wh3 s PRO 84 Cb 0.00 -4.11 -0.03 0.00 0.04 0.00 0.00 34.50 30.40 1wh3 s PRO 84 CO 0.00 -1.60 0.94 -1.54 0.04 0.00 0.00 177.00 174.83 1wh3 s SER 85 N 5.07 7.33 0.07 6.66 1.04 -1.26 -5.03 113.70 127.57 1wh3 s SER 85 Ca 0.74 1.60 -0.22 0.00 0.48 0.00 0.00 55.95 58.56 1wh3 s SER 85 Cb -0.22 -2.55 0.05 0.00 0.10 0.00 0.00 66.02 63.40 1wh3 s SER 85 CO 0.32 -0.22 0.51 -0.94 0.98 0.00 0.00 173.24 173.89 1wh3 s SER 86 N 0.89 -0.43 0.00 7.02 1.04 -1.26 -5.28 113.70 115.69 1wh3 s SER 86 Ca 0.49 0.09 0.00 0.00 0.48 0.00 0.00 55.95 57.02 1wh3 s SER 86 Cb -0.21 0.50 0.00 0.00 0.10 0.00 0.00 66.02 66.41 1wh3 s SER 86 CO 0.27 -0.76 0.00 0.61 0.98 0.00 0.00 173.24 174.34