#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 0.89 -0.04 1.61 1.04 -1.26 -5.11 113.70 110.83 1wh3 s SER 2 Ca 0.00 -0.10 -0.02 0.00 0.48 0.00 0.00 55.95 56.32 1wh3 s SER 2 Cb 0.00 -0.39 0.03 0.00 0.10 0.00 0.00 66.02 65.77 1wh3 s SER 2 CO 0.00 -0.08 0.07 -0.44 0.98 0.00 0.00 173.24 173.76 1wh3 s SER 3 N 1.08 0.68 -0.21 7.02 0.01 -1.26 -5.05 113.70 115.97 1wh3 s SER 3 Ca -0.09 0.11 -0.16 0.00 1.31 0.00 0.00 55.95 57.12 1wh3 s SER 3 Cb -0.14 -0.05 -0.08 0.00 0.21 0.00 0.00 66.02 65.96 1wh3 s SER 3 CO -0.01 -0.21 -0.33 0.61 0.41 0.00 0.00 173.24 173.71 1wh3 n GLY 4 N 4.89 -0.55 0.32 3.44 0.00 -1.26 -4.80 105.19 107.23 1wh3 n GLY 4 Ca -0.12 -0.26 -0.22 0.00 0.00 0.00 0.00 46.02 45.41 1wh3 n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1wh3 n SER 5 N -4.41 1.59 -4.33 1.61 2.88 -1.26 -4.94 113.62 104.75 1wh3 n SER 5 Ca -0.25 0.23 -0.54 0.00 -1.33 0.00 0.00 58.87 56.98 1wh3 n SER 5 Cb 0.61 -0.61 -0.13 0.00 -0.75 0.00 0.00 64.21 63.34 1wh3 n SER 5 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1wh3 n SER 6 N -3.89 0.69 0.00 -3.46 7.64 -1.26 -4.44 113.62 108.89 1wh3 n SER 6 Ca -0.42 0.51 0.00 0.00 1.01 0.00 0.00 58.87 59.97 1wh3 n SER 6 Cb 0.81 -0.93 0.00 0.00 -1.01 0.00 0.00 64.21 63.08 1wh3 n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1wh3 n GLY 7 N 7.16 -0.27 3.89 0.23 0.00 -1.26 -4.68 105.19 110.26 1wh3 n GLY 7 Ca 0.57 -1.85 -0.32 0.00 0.00 0.00 0.00 46.02 44.43 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 -1.22 5.10 -0.26 -0.61 -4.36 -1.12 -4.87 121.20 113.86 1wh3 s ILE 8 Ca 0.00 0.20 -0.10 0.00 -0.26 0.00 0.00 60.65 60.50 1wh3 s ILE 8 Cb 0.00 -3.63 -0.04 0.00 1.25 0.00 0.00 42.46 40.04 1wh3 s ILE 8 CO 0.00 0.05 0.15 -1.58 0.24 0.00 0.00 174.94 173.80 1wh3 s GLN 9 N -2.58 3.91 0.12 0.37 0.74 -1.26 -2.54 119.66 118.43 1wh3 s GLN 9 Ca 0.41 -0.35 0.11 0.00 0.05 0.00 0.00 55.36 55.58 1wh3 s GLN 9 Cb -0.12 -3.53 -0.04 0.00 1.10 0.00 0.00 33.01 30.42 1wh3 s GLN 9 CO 0.23 -0.10 -0.26 0.14 -0.55 0.00 0.00 175.29 174.76 1wh3 s VAL 10 N 1.47 2.34 -0.43 1.34 -7.23 -1.03 -1.41 120.40 115.45 1wh3 s VAL 10 Ca 0.07 -1.71 -0.13 0.00 -1.81 0.00 0.00 61.98 58.40 1wh3 s VAL 10 Cb -0.15 -2.04 0.06 0.00 0.56 0.00 0.00 36.38 34.81 1wh3 s VAL 10 CO 0.07 0.10 0.31 -0.36 -0.31 0.00 0.00 175.10 174.91 1wh3 s PHE 11 N -1.06 3.27 -0.36 2.82 0.08 -0.49 -1.46 117.98 120.78 1wh3 s PHE 11 Ca 0.14 -1.04 -0.19 0.00 0.12 0.00 0.00 56.93 55.97 1wh3 s PHE 11 Cb -0.10 -2.87 0.00 0.00 -0.57 0.00 0.00 43.02 39.48 1wh3 s PHE 11 CO 0.06 -0.75 0.55 0.08 -0.10 0.00 0.00 175.22 175.06 1wh3 s VAL 12 N 1.57 4.98 -0.30 -0.44 1.01 -0.21 -0.88 120.40 126.13 1wh3 s VAL 12 Ca 0.03 0.36 -0.19 0.00 0.00 0.00 0.00 61.98 62.18 1wh3 s VAL 12 Cb -0.22 -4.01 -0.01 0.00 0.00 0.00 0.00 36.38 32.14 1wh3 s VAL 12 CO 0.06 -0.27 0.59 -0.75 0.00 0.00 0.00 175.10 174.73 1wh3 s LYS 13 N 2.48 3.89 0.72 2.72 2.20 0.03 -1.78 119.74 130.00 1wh3 s LYS 13 Ca 0.20 0.23 -0.11 0.00 -0.36 0.00 0.00 55.97 55.93 1wh3 s LYS 13 Cb -0.15 -3.72 0.03 0.00 -1.51 0.00 0.00 37.83 32.47 1wh3 s LYS 13 CO 0.14 -0.53 1.08 0.54 -0.36 0.00 0.00 175.35 176.22 1wh3 s ASN 14 N 1.64 4.95 0.53 1.43 2.20 -1.03 -1.31 114.94 123.34 1wh3 s ASN 14 Ca 0.23 1.77 0.32 0.00 -0.94 0.00 0.00 52.86 54.24 1wh3 s ASN 14 Cb -0.15 -2.52 1.32 0.00 -2.00 0.00 0.00 41.25 37.90 1wh3 s ASN 14 CO 0.11 -1.74 1.97 1.55 -2.94 0.00 0.00 177.10 176.06 1wh3 h PRO 15 N -0.76 0.00 0.24 3.55 0.13 -1.86 -3.04 132.00 130.26 1wh3 h PRO 15 Ca -0.44 0.00 -0.33 0.00 -0.87 0.00 0.00 66.00 64.36 1wh3 h PRO 15 Cb 1.22 0.00 0.03 0.00 0.13 0.00 0.00 31.00 32.39 1wh3 h PRO 15 CO 0.54 0.06 -1.49 0.22 -0.23 0.00 0.00 178.00 177.10 1wh3 h ASP 16 N 0.00 0.78 0.00 1.44 3.58 -1.92 -3.50 116.42 116.81 1wh3 h ASP 16 Ca -0.00 -0.86 0.00 0.00 0.42 0.00 0.00 57.03 56.59 1wh3 h ASP 16 Cb 0.53 -0.25 0.00 0.00 1.72 0.00 0.00 39.33 41.33 1wh3 h ASP 16 CO 0.01 1.68 0.00 0.61 -2.88 0.00 0.00 179.24 178.66 1wh3 n GLY 17 N 1.71 4.05 0.00 -0.78 0.00 -1.15 -5.19 105.19 103.83 1wh3 n GLY 17 Ca -0.17 -0.58 0.00 0.00 0.00 0.00 0.00 46.02 45.28 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 1.52 3.32 -0.02 0.00 -1.26 -4.77 105.19 103.98 1wh3 n GLY 18 Ca 0.00 -2.24 -0.07 0.00 0.00 0.00 0.00 46.02 43.71 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 0.00 -0.39 0.24 1.61 1.04 -1.26 -2.48 113.70 112.47 1wh3 s SER 19 Ca 0.00 1.08 0.06 0.00 0.48 0.00 0.00 55.95 57.57 1wh3 s SER 19 Cb 0.00 1.48 -0.03 0.00 0.10 0.00 0.00 66.02 67.57 1wh3 s SER 19 CO 0.00 -0.23 0.27 -0.31 0.98 0.00 0.00 173.24 173.95 1wh3 s TYR 20 N 2.64 3.27 -0.36 5.02 2.02 -0.74 -4.86 117.35 124.34 1wh3 s TYR 20 Ca -0.02 -0.06 -0.11 0.00 -0.37 0.00 0.00 57.07 56.51 1wh3 s TYR 20 Cb -0.12 -1.49 0.02 0.00 -0.40 0.00 0.00 41.96 39.98 1wh3 s TYR 20 CO -0.14 0.48 0.20 0.00 -1.57 0.00 0.00 175.55 174.53 1wh3 s ALA 21 N -2.05 3.28 0.24 3.71 0.00 -1.26 -1.04 121.76 124.64 1wh3 s ALA 21 Ca 0.33 -1.66 0.06 0.00 0.00 0.00 0.00 51.96 50.69 1wh3 s ALA 21 Cb -0.08 -2.56 -0.03 0.00 0.00 0.00 0.00 23.12 20.45 1wh3 s ALA 21 CO 0.27 -1.30 0.31 0.71 0.00 0.00 0.00 175.76 175.74 1wh3 s TYR 22 N 1.56 3.34 -0.23 0.00 1.51 -0.54 -4.94 117.35 118.06 1wh3 s TYR 22 Ca 0.02 -0.05 0.02 0.00 -1.01 0.00 0.00 57.07 56.05 1wh3 s TYR 22 Cb -0.19 -1.52 0.04 0.00 -0.11 0.00 0.00 41.96 40.19 1wh3 s TYR 22 CO 0.07 0.46 -0.14 0.00 -1.11 0.00 0.00 175.55 174.83 1wh3 s ALA 23 N -2.03 2.49 -0.10 3.71 0.00 -1.26 -2.47 121.76 122.09 1wh3 s ALA 23 Ca 0.34 -1.54 -0.04 0.00 0.00 0.00 0.00 51.96 50.72 1wh3 s ALA 23 Cb -0.09 -1.44 0.05 0.00 0.00 0.00 0.00 23.12 21.65 1wh3 s ALA 23 CO 0.28 -0.85 0.20 -1.50 0.00 0.00 0.00 175.76 173.88 1wh3 s ILE 24 N 1.19 -0.32 0.45 0.00 2.07 -1.05 -4.98 121.20 118.55 1wh3 s ILE 24 Ca -0.03 0.32 -0.23 0.00 -1.41 0.00 0.00 60.65 59.29 1wh3 s ILE 24 Cb -0.17 -0.36 -0.10 0.00 0.13 0.00 0.00 42.46 41.96 1wh3 s ILE 24 CO -0.08 0.13 1.01 0.59 -1.91 0.00 0.00 174.94 174.68 1wh3 n ASN 25 N 5.34 1.21 0.09 4.50 4.13 -1.26 -2.80 115.26 126.46 1wh3 n ASN 25 Ca -0.05 1.00 0.10 0.00 1.68 0.00 0.00 54.58 57.31 1wh3 n ASN 25 Cb 0.50 -1.36 0.44 0.00 -1.54 0.00 0.00 39.78 37.81 1wh3 n ASN 25 CO 0.00 0.00 0.00 -0.81 0.28 0.00 0.00 177.26 176.73 1wh3 n PRO 26 N -0.04 0.14 -0.92 3.52 -0.04 -1.26 -2.25 135.00 134.15 1wh3 n PRO 26 Ca 0.10 0.38 0.05 0.00 -0.04 0.00 0.00 63.50 63.98 1wh3 n PRO 26 Cb 0.41 -1.76 0.39 0.00 -0.04 0.00 0.00 33.50 32.49 1wh3 n PRO 26 CO 0.00 0.00 0.00 -1.71 -0.04 0.00 0.00 175.50 173.75 1wh3 n ASN 27 N -2.02 5.54 -4.80 3.54 2.85 -1.26 -3.83 115.26 115.29 1wh3 n ASN 27 Ca 0.02 -3.00 -0.26 0.00 -0.11 0.00 0.00 54.58 51.24 1wh3 n ASN 27 Cb 0.21 -0.70 0.00 0.00 1.24 0.00 0.00 39.78 40.53 1wh3 n ASN 27 CO 0.00 0.00 0.00 -1.20 -2.11 0.00 0.00 177.26 173.95 1wh3 n SER 28 N 0.44 2.73 -4.90 1.20 7.64 -0.95 -5.03 113.62 114.75 1wh3 n SER 28 Ca 0.30 -2.86 -0.32 0.00 1.01 0.00 0.00 58.87 57.00 1wh3 n SER 28 Cb 1.23 -0.05 -0.05 0.00 -1.01 0.00 0.00 64.21 64.34 1wh3 n SER 28 CO 0.00 0.00 0.00 -0.36 -3.01 0.00 0.00 175.04 171.67 1wh3 s PHE 29 N -2.69 3.50 0.09 1.43 0.40 -1.26 -3.34 117.98 116.11 1wh3 s PHE 29 Ca 0.31 0.51 -0.32 0.00 -0.60 0.00 0.00 56.93 56.83 1wh3 s PHE 29 Cb -0.02 -1.97 -0.14 0.00 0.51 0.00 0.00 43.02 41.40 1wh3 s PHE 29 CO 0.20 0.48 1.60 0.82 0.70 0.00 0.00 175.22 179.02 1wh3 h ILE 30 N 2.19 0.21 -0.98 0.64 1.08 -1.68 -2.38 117.51 116.58 1wh3 h ILE 30 Ca -0.46 0.00 0.33 0.00 -0.39 0.00 0.00 64.86 64.33 1wh3 h ILE 30 Cb 1.17 0.21 -0.18 0.00 -3.07 0.00 0.00 36.82 34.95 1wh3 h ILE 30 CO 0.72 0.00 0.27 0.25 -0.69 0.00 0.00 178.15 178.70 1wh3 h LEU 31 N -0.81 -0.08 -0.96 1.44 5.85 -1.78 0.60 115.31 119.58 1wh3 h LEU 31 Ca -0.03 0.26 0.26 0.00 0.84 0.00 0.00 57.88 59.21 1wh3 h LEU 31 Cb 0.72 0.37 -0.14 0.00 0.37 0.00 0.00 40.66 41.98 1wh3 h LEU 31 CO -0.05 -0.36 0.48 1.23 -0.34 0.00 0.00 178.44 179.40 1wh3 h GLY 32 N 0.04 1.79 0.78 3.75 0.00 -1.75 -0.97 103.07 106.71 1wh3 h GLY 32 Ca 0.70 -0.21 -0.02 0.00 0.00 0.00 0.00 47.33 47.81 1wh3 h GLY 32 CO -0.83 -0.35 -0.16 -2.00 0.00 0.00 0.00 176.54 173.20 1wh3 h LEU 33 N 0.39 -0.38 -0.93 3.11 5.85 0.14 -3.02 115.31 120.48 1wh3 h LEU 33 Ca 0.64 -0.12 0.26 0.00 0.84 0.00 0.00 57.88 59.51 1wh3 h LEU 33 Cb 1.32 0.10 -0.14 0.00 0.37 0.00 0.00 40.66 42.30 1wh3 h LEU 33 CO -0.56 -0.09 0.39 0.11 -0.34 0.00 0.00 178.44 177.95 1wh3 h LYS 34 N -0.67 0.29 -0.90 1.25 6.56 -1.17 0.60 116.57 122.54 1wh3 h LYS 34 Ca -0.05 -0.02 0.15 0.00 -1.06 0.00 0.00 60.65 59.68 1wh3 h LYS 34 Cb 0.47 -0.06 -0.07 0.00 -0.57 0.00 0.00 32.23 31.99 1wh3 h LYS 34 CO 0.07 0.19 0.58 0.37 -2.06 0.00 0.00 179.45 178.60 1wh3 h GLN 35 N 0.30 0.64 -0.60 3.15 -0.00 -1.27 0.24 115.11 117.57 1wh3 h GLN 35 Ca 0.62 -0.04 -0.08 0.00 -0.00 0.00 0.00 58.65 59.16 1wh3 h GLN 35 Cb 1.31 -0.14 -0.02 0.00 0.00 0.00 0.00 27.48 28.62 1wh3 h GLN 35 CO -0.61 0.42 0.06 1.96 0.00 0.00 0.00 178.83 180.66 1wh3 h GLN 36 N 0.66 0.99 0.00 1.69 4.20 0.20 -2.40 115.11 120.44 1wh3 h GLN 36 Ca 0.46 -0.27 -0.06 0.00 0.06 0.00 0.00 58.65 58.85 1wh3 h GLN 36 Cb 0.79 -0.11 -0.01 0.00 0.30 0.00 0.00 27.48 28.45 1wh3 h GLN 36 CO -0.21 0.93 -0.27 0.82 -0.67 0.00 0.00 178.83 179.43 1wh3 h ILE 37 N 0.92 0.66 -0.04 2.54 2.04 -0.84 -0.90 117.51 121.90 1wh3 h ILE 37 Ca 0.18 -1.25 -0.17 0.00 1.00 0.00 0.00 64.86 64.62 1wh3 h ILE 37 Cb 0.45 1.82 -0.01 0.00 -0.74 0.00 0.00 36.82 38.34 1wh3 h ILE 37 CO 0.02 0.27 -0.72 -0.08 0.00 0.00 0.00 178.15 177.63 1wh3 h GLU 38 N 0.00 0.22 0.00 2.37 4.57 -0.78 -0.09 114.58 120.87 1wh3 h GLU 38 Ca -0.00 -0.19 -0.09 0.00 -1.18 0.00 0.00 59.36 57.90 1wh3 h GLU 38 Cb 0.80 0.04 -0.02 0.00 -0.16 0.00 0.00 28.75 29.41 1wh3 h GLU 38 CO 0.04 0.85 -1.18 -0.44 -1.18 0.00 0.00 179.01 177.09 1wh3 h ASP 39 N 0.15 0.00 0.00 1.04 3.32 -1.30 -2.54 116.42 117.09 1wh3 h ASP 39 Ca -0.02 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.02 1wh3 h ASP 39 Cb 1.28 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.83 1wh3 h ASP 39 CO 0.11 0.33 -0.25 1.56 -1.72 0.00 0.00 179.24 179.27 1wh3 h GLN 40 N 0.00 0.00 0.00 3.56 1.08 -1.15 -3.42 115.11 115.19 1wh3 h GLN 40 Ca -0.09 0.00 -0.08 0.00 -1.45 0.00 0.00 58.65 57.03 1wh3 h GLN 40 Cb 1.33 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.75 1wh3 h GLN 40 CO 0.03 0.09 -0.45 1.96 -0.95 0.00 0.00 178.83 179.51 1wh3 h GLN 41 N -1.00 0.01 0.00 1.46 4.20 -1.22 -3.49 115.11 115.07 1wh3 h GLN 41 Ca -0.01 -0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.68 1wh3 h GLN 41 Cb 0.30 0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.09 1wh3 h GLN 41 CO -0.01 1.01 0.00 0.41 -0.67 0.00 0.00 178.83 179.57 1wh3 n GLY 42 N 1.56 1.22 3.74 3.46 0.00 -0.96 -5.03 105.19 109.18 1wh3 n GLY 42 Ca -0.18 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.44 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 4.51 0.66 0.99 0.20 -1.26 -4.93 118.68 118.85 1wh3 s LEU 43 Ca 0.00 1.70 -0.15 0.00 0.69 0.00 0.00 54.13 56.37 1wh3 s LEU 43 Cb 0.00 -3.46 0.00 0.00 -0.43 0.00 0.00 46.19 42.30 1wh3 s LEU 43 CO 0.00 0.01 1.11 -2.16 -0.29 0.00 0.00 176.35 175.02 1wh3 s PRO 44 N -0.26 2.80 0.09 0.98 0.04 -1.26 -3.71 135.00 133.68 1wh3 s PRO 44 Ca 0.43 1.39 -0.16 0.00 0.04 0.00 0.00 61.00 62.69 1wh3 s PRO 44 Cb -0.23 -1.95 -0.07 0.00 0.04 0.00 0.00 34.50 32.29 1wh3 s PRO 44 CO 0.28 -1.25 1.46 0.87 0.04 0.00 0.00 177.00 178.40 1wh3 h LYS 45 N 0.02 0.61 0.00 4.56 1.57 -1.88 -1.95 116.57 119.51 1wh3 h LYS 45 Ca -0.47 -0.27 0.00 0.00 -1.87 0.00 0.00 60.65 58.05 1wh3 h LYS 45 Cb 1.25 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.54 1wh3 h LYS 45 CO 0.54 0.84 0.31 1.57 -0.57 0.00 0.00 179.45 182.14 1wh3 h LYS 46 N 0.36 0.00 0.00 3.15 5.09 -2.00 -1.98 116.57 121.19 1wh3 h LYS 46 Ca 0.07 0.00 -0.37 0.00 0.09 0.00 0.00 60.65 60.44 1wh3 h LYS 46 Cb 0.66 0.00 -0.05 0.00 0.10 0.00 0.00 32.23 32.93 1wh3 h LYS 46 CO 0.04 0.00 -2.21 1.04 -2.09 0.00 0.00 179.45 176.24 1wh3 n GLN 47 N -2.25 0.56 -2.19 0.07 6.02 -1.02 -4.58 117.38 113.99 1wh3 n GLN 47 Ca -0.01 0.24 -0.40 0.00 -0.01 0.00 0.00 57.00 56.82 1wh3 n GLN 47 Cb 0.33 -1.44 -0.02 0.00 1.02 0.00 0.00 30.24 30.13 1wh3 n GLN 47 CO 0.00 0.00 0.00 1.14 -1.01 0.00 0.00 177.06 177.19 1wh3 s GLN 48 N -2.56 4.30 -0.15 -1.09 -2.07 -0.74 0.19 119.66 117.53 1wh3 s GLN 48 Ca -0.36 2.08 -0.04 0.00 -1.82 0.00 0.00 55.36 55.22 1wh3 s GLN 48 Cb 0.12 -2.98 0.06 0.00 -1.09 0.00 0.00 33.01 29.12 1wh3 s GLN 48 CO 0.46 -0.19 0.08 -1.14 -1.32 0.00 0.00 175.29 173.18 1wh3 s GLN 49 N -1.88 0.06 -0.03 9.60 0.74 0.74 -4.82 119.66 124.07 1wh3 s GLN 49 Ca 0.51 -0.03 -0.22 0.00 0.05 0.00 0.00 55.36 55.67 1wh3 s GLN 49 Cb -0.37 -1.65 -0.04 0.00 1.10 0.00 0.00 33.01 32.05 1wh3 s GLN 49 CO 0.48 -0.62 0.66 -0.51 -0.55 0.00 0.00 175.29 174.75 1wh3 s LEU 50 N 2.13 4.36 0.24 3.68 1.43 -1.26 -3.23 118.68 126.04 1wh3 s LEU 50 Ca 0.02 1.19 0.10 0.00 -1.03 0.00 0.00 54.13 54.42 1wh3 s LEU 50 Cb -0.15 -3.03 -0.05 0.00 0.03 0.00 0.00 46.19 42.99 1wh3 s LEU 50 CO -0.08 -0.02 -0.18 -1.61 0.23 0.00 0.00 176.35 174.69 1wh3 s GLU 51 N 0.35 1.52 -0.21 1.70 8.01 -1.12 -2.26 118.70 126.69 1wh3 s GLU 51 Ca 0.35 -1.67 -0.04 0.00 0.01 0.00 0.00 54.97 53.62 1wh3 s GLU 51 Cb -0.18 -1.51 0.10 0.00 -4.31 0.00 0.00 34.13 28.23 1wh3 s GLU 51 CO 0.18 0.28 0.28 0.12 0.01 0.00 0.00 175.26 176.13 1wh3 s PHE 52 N -2.61 -0.49 -1.17 1.61 5.36 -1.09 -3.74 117.98 115.86 1wh3 s PHE 52 Ca 0.26 0.55 -0.07 0.00 -0.96 0.00 0.00 56.93 56.71 1wh3 s PHE 52 Cb -0.04 -0.18 0.01 0.00 -0.34 0.00 0.00 43.02 42.47 1wh3 s PHE 52 CO 0.11 -0.60 0.90 1.04 -1.46 0.00 0.00 175.22 175.21 1wh3 n GLN 53 N 5.34 -6.17 -2.84 10.12 1.13 -1.26 -2.99 117.38 120.71 1wh3 n GLN 53 Ca -0.05 0.71 -0.10 0.00 -1.94 0.00 0.00 57.00 55.62 1wh3 n GLN 53 Cb 0.50 -5.32 0.04 0.00 0.11 0.00 0.00 30.24 25.57 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 -1.69 0.13 3.12 1.08 0.00 -1.26 -5.05 105.19 101.51 1wh3 n GLY 54 Ca -0.01 -0.21 -0.08 0.00 0.00 0.00 0.00 46.02 45.72 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 -5.08 0.77 -0.53 1.61 -0.21 -1.16 -5.12 119.66 109.94 1wh3 s GLN 55 Ca 0.12 -1.33 -0.13 0.00 0.02 0.00 0.00 55.36 54.04 1wh3 s GLN 55 Cb -0.05 0.23 0.13 0.00 1.00 0.00 0.00 33.01 34.31 1wh3 s GLN 55 CO 0.35 -0.19 0.45 0.08 -2.12 0.00 0.00 175.29 173.87 1wh3 s VAL 56 N -3.98 4.81 -0.54 1.09 1.01 -1.26 -2.68 120.40 118.86 1wh3 s VAL 56 Ca 0.16 -1.69 -0.27 0.00 0.00 0.00 0.00 61.98 60.17 1wh3 s VAL 56 Cb 0.08 -4.11 -0.09 0.00 0.00 0.00 0.00 36.38 32.26 1wh3 s VAL 56 CO -0.04 -0.84 2.44 0.18 0.00 0.00 0.00 175.10 176.84 1wh3 n LEU 57 N 5.01 2.11 0.00 3.92 4.77 -0.96 -4.92 117.00 126.93 1wh3 n LEU 57 Ca -0.10 -0.37 -0.12 0.00 -0.03 0.00 0.00 56.01 55.40 1wh3 n LEU 57 Cb 0.41 -1.49 0.12 0.00 -2.33 0.00 0.00 43.42 40.12 1wh3 n LEU 57 CO 0.48 -1.40 0.13 0.00 -1.33 0.00 0.00 177.39 175.27 1wh3 n GLN 58 N 8.91 -1.90 -0.08 3.23 1.13 -1.26 -4.82 117.38 122.59 1wh3 n GLN 58 Ca 0.40 -0.57 -0.10 0.00 -1.94 0.00 0.00 57.00 54.80 1wh3 n GLN 58 Cb 0.47 -0.91 -0.10 0.00 0.11 0.00 0.00 30.24 29.80 1wh3 n GLN 58 CO 0.00 0.00 0.00 -0.40 -1.44 0.00 0.00 177.06 175.22 1wh3 n ASP 59 N -2.67 1.92 -0.66 1.08 5.75 -1.26 -4.42 116.55 116.29 1wh3 n ASP 59 Ca 0.05 -0.04 0.08 0.00 -0.01 0.00 0.00 54.79 54.87 1wh3 n ASP 59 Cb 0.23 0.36 0.26 0.00 -1.03 0.00 0.00 41.12 40.94 1wh3 n ASP 59 CO 0.00 0.00 0.00 -2.67 -0.11 0.00 0.00 177.20 174.42 1wh3 n TRP 60 N -2.75 0.39 -3.72 2.11 2.14 -1.26 -3.79 117.44 110.56 1wh3 n TRP 60 Ca -0.27 -0.19 -0.37 0.00 2.07 0.00 0.00 57.50 58.73 1wh3 n TRP 60 Cb 0.92 0.00 -0.12 0.00 -0.81 0.00 0.00 31.31 31.30 1wh3 n TRP 60 CO 0.00 0.00 0.00 -0.51 2.07 0.00 0.00 177.69 179.25 1wh3 s LEU 61 N -1.25 3.58 0.96 5.67 1.02 -1.26 -4.99 118.68 122.40 1wh3 s LEU 61 Ca 0.29 -0.16 -0.12 0.00 0.02 0.00 0.00 54.13 54.16 1wh3 s LEU 61 Cb 0.15 -1.97 0.17 0.00 0.02 0.00 0.00 46.19 44.56 1wh3 s LEU 61 CO 0.22 -0.04 1.09 -0.83 0.02 0.00 0.00 176.35 176.81 1wh3 s GLY 62 N 1.64 1.59 0.45 -3.19 0.00 -1.26 -3.23 107.32 103.31 1wh3 s GLY 62 Ca 0.06 -0.16 0.10 0.00 0.00 0.00 0.00 44.72 44.73 1wh3 s GLY 62 CO 0.05 0.39 2.08 1.41 0.00 0.00 0.00 173.10 177.04 1wh3 h LEU 63 N -1.78 0.29 0.20 0.66 4.07 -1.71 -2.99 115.31 114.04 1wh3 h LEU 63 Ca -0.52 -0.01 -0.01 0.00 0.08 0.00 0.00 57.88 57.42 1wh3 h LEU 63 Cb 1.30 -0.07 0.00 0.00 1.08 0.00 0.00 40.66 42.97 1wh3 h LEU 63 CO 0.55 0.23 -0.09 1.23 -1.08 0.00 0.00 178.44 179.27 1wh3 h GLY 64 N 0.38 -0.27 -1.09 0.83 0.00 -1.88 -2.03 103.07 99.00 1wh3 h GLY 64 Ca 0.09 0.10 0.37 0.00 0.00 0.00 0.00 47.33 47.89 1wh3 h GLY 64 CO -0.02 -0.10 0.71 1.39 0.00 0.00 0.00 176.54 178.53 1wh3 n ILE 65 N -4.98 -0.16 -0.03 2.60 -0.00 -1.13 0.14 119.36 115.80 1wh3 n ILE 65 Ca -0.08 1.32 -0.21 0.00 -0.00 0.00 0.00 62.75 63.77 1wh3 n ILE 65 Cb 0.26 -2.16 -0.13 0.00 -0.00 0.00 0.00 39.64 37.61 1wh3 n ILE 65 CO 0.00 0.00 0.00 1.88 -0.00 0.00 0.00 176.55 178.43 1wh3 h TYR 66 N 0.00 0.32 0.00 1.39 0.05 -1.62 -3.49 116.97 113.62 1wh3 h TYR 66 Ca 0.66 -0.23 0.00 0.00 0.05 0.00 0.00 58.73 59.21 1wh3 h TYR 66 Cb 2.21 -0.01 0.00 0.00 1.01 0.00 0.00 36.73 39.94 1wh3 h TYR 66 CO -0.00 1.59 0.00 0.41 -1.05 0.00 0.00 178.16 179.10 1wh3 n GLY 67 N 1.72 1.96 3.77 3.88 0.00 0.38 -5.10 105.19 111.79 1wh3 n GLY 67 Ca -0.28 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.35 1wh3 n GLY 67 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1wh3 s ILE 68 N -2.00 2.84 0.31 -0.61 1.01 -0.82 -5.02 121.20 116.90 1wh3 s ILE 68 Ca 0.00 0.70 0.09 0.00 0.00 0.00 0.00 60.65 61.44 1wh3 s ILE 68 Cb 0.00 -3.39 -0.06 0.00 0.01 0.00 0.00 42.46 39.02 1wh3 s ILE 68 CO 0.00 0.06 -0.11 -1.10 0.00 0.00 0.00 174.94 173.79 1wh3 s GLN 69 N -2.39 1.69 0.57 2.79 -0.21 -1.26 -4.83 119.66 116.02 1wh3 s GLN 69 Ca 0.59 -1.84 -0.19 0.00 0.02 0.00 0.00 55.36 53.94 1wh3 s GLN 69 Cb -0.34 -1.54 -0.04 0.00 1.00 0.00 0.00 33.01 32.09 1wh3 s GLN 69 CO 0.43 0.16 1.17 0.16 -2.12 0.00 0.00 175.29 175.08 1wh3 s ASP 70 N -3.53 5.43 -0.81 5.90 -4.77 -1.26 -3.45 116.67 114.18 1wh3 s ASP 70 Ca 0.31 2.28 -0.04 0.00 -3.30 0.00 0.00 52.55 51.80 1wh3 s ASP 70 Cb 0.01 -2.59 0.00 0.00 -1.09 0.00 0.00 42.92 39.26 1wh3 s ASP 70 CO 0.14 -1.43 0.52 -0.24 0.70 0.00 0.00 175.17 174.87 1wh3 n SER 71 N -1.48 -4.31 -4.92 2.11 2.88 -0.50 -5.01 113.62 102.39 1wh3 n SER 71 Ca 0.13 -0.24 -0.20 0.00 -1.33 0.00 0.00 58.87 57.23 1wh3 n SER 71 Cb 0.50 -3.01 -0.02 0.00 -0.75 0.00 0.00 64.21 60.93 1wh3 n SER 71 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 1wh3 s ASP 72 N -3.03 5.23 -0.06 -3.46 -1.08 -1.22 -4.96 116.67 108.08 1wh3 s ASP 72 Ca 0.26 -0.65 0.04 0.00 -0.52 0.00 0.00 52.55 51.67 1wh3 s ASP 72 Cb -0.11 -0.58 -0.02 0.00 -1.46 0.00 0.00 42.92 40.75 1wh3 s ASP 72 CO 0.32 -0.70 -0.18 -0.89 0.52 0.00 0.00 175.17 174.24 1wh3 s THR 73 N -2.44 2.70 -0.04 1.71 2.01 -1.26 -1.39 115.64 116.93 1wh3 s THR 73 Ca 0.50 -0.84 0.05 0.00 0.31 0.00 0.00 61.69 61.71 1wh3 s THR 73 Cb -0.05 -2.05 -0.01 0.00 0.01 0.00 0.00 72.50 70.41 1wh3 s THR 73 CO 0.29 0.57 -0.18 -0.76 -0.69 0.00 0.00 174.62 173.85 1wh3 s LEU 74 N -0.37 1.95 -0.11 4.42 1.43 -0.06 -4.96 118.68 120.98 1wh3 s LEU 74 Ca 0.03 -0.37 -0.17 0.00 -1.03 0.00 0.00 54.13 52.59 1wh3 s LEU 74 Cb -0.12 -1.02 -0.04 0.00 0.03 0.00 0.00 46.19 45.03 1wh3 s LEU 74 CO 0.02 0.17 0.45 -0.63 0.23 0.00 0.00 176.35 176.60 1wh3 s ILE 75 N -0.05 5.19 -0.14 -0.59 -1.09 -1.25 -0.79 121.20 122.48 1wh3 s ILE 75 Ca -0.02 0.90 0.00 0.00 -2.23 0.00 0.00 60.65 59.30 1wh3 s ILE 75 Cb -0.11 -3.79 -0.01 0.00 -1.58 0.00 0.00 42.46 36.97 1wh3 s ILE 75 CO 0.02 0.35 -0.14 -0.22 -1.23 0.00 0.00 174.94 173.72 1wh3 s LEU 76 N 0.47 2.62 0.02 2.97 2.96 -0.43 -2.80 118.68 124.48 1wh3 s LEU 76 Ca 0.25 -0.38 -0.09 0.00 -0.22 0.00 0.00 54.13 53.68 1wh3 s LEU 76 Cb -0.15 -1.59 0.00 0.00 0.50 0.00 0.00 46.19 44.95 1wh3 s LEU 76 CO 0.10 0.13 0.18 -0.44 -1.32 0.00 0.00 176.35 175.00 1wh3 s SER 77 N 0.53 0.01 0.44 3.68 0.01 -1.20 -2.60 113.70 114.57 1wh3 s SER 77 Ca -0.09 -0.25 -0.20 0.00 1.31 0.00 0.00 55.95 56.71 1wh3 s SER 77 Cb -0.16 0.25 -0.11 0.00 0.21 0.00 0.00 66.02 66.22 1wh3 s SER 77 CO 0.04 -0.46 0.95 -0.54 0.41 0.00 0.00 173.24 173.63 1wh3 s LYS 78 N -1.91 4.18 0.40 12.44 1.02 -1.25 -0.19 119.74 134.44 1wh3 s LYS 78 Ca -0.10 1.08 -0.24 0.00 0.02 0.00 0.00 55.97 56.73 1wh3 s LYS 78 Cb -0.04 -2.19 -0.09 0.00 -0.52 0.00 0.00 37.83 34.99 1wh3 s LYS 78 CO -0.00 -0.05 1.06 0.15 -0.92 0.00 0.00 175.35 175.59 1wh3 s LYS 79 N -3.28 4.13 -1.23 1.68 1.02 0.51 -4.89 119.74 117.66 1wh3 s LYS 79 Ca 0.61 1.55 -0.08 0.00 0.02 0.00 0.00 55.97 58.07 1wh3 s LYS 79 Cb -0.09 -2.54 0.20 0.00 -0.52 0.00 0.00 37.83 34.88 1wh3 s LYS 79 CO 0.15 -0.18 1.75 1.17 -0.92 0.00 0.00 175.35 177.33 1wh3 n LYS 80 N -0.10 3.79 -0.79 1.68 4.81 -1.26 -4.64 118.16 121.65 1wh3 n LYS 80 Ca 0.05 -3.79 0.00 0.00 -0.87 0.00 0.00 58.31 53.71 1wh3 n LYS 80 Cb 0.49 -2.84 0.00 0.00 0.02 0.00 0.00 35.03 32.71 1wh3 n LYS 80 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1wh3 n GLY 81 N 2.55 -1.13 0.11 3.14 0.00 -1.26 -5.05 105.19 103.56 1wh3 n GLY 81 Ca 0.36 -0.45 -0.04 0.00 0.00 0.00 0.00 46.02 45.90 1wh3 n GLY 81 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 1wh3 h SER 82 N 0.00 -0.21 -2.93 1.61 0.87 -1.88 -3.50 113.55 107.51 1wh3 h SER 82 Ca 0.00 0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.57 1wh3 h SER 82 Cb 0.00 0.05 0.00 0.00 -0.44 0.00 0.00 62.40 62.01 1wh3 h SER 82 CO 0.00 -0.01 0.00 0.61 -0.53 0.00 0.00 176.83 176.90 1wh3 n GLY 83 N 0.64 4.68 3.68 5.77 0.00 -1.26 -5.10 105.19 113.61 1wh3 n GLY 83 Ca -0.03 -1.11 -0.42 0.00 0.00 0.00 0.00 46.02 44.46 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 -4.01 4.26 0.02 1.61 0.04 -1.26 -5.02 135.00 130.64 1wh3 s PRO 84 Ca 0.00 2.02 0.06 0.00 0.04 0.00 0.00 61.00 63.12 1wh3 s PRO 84 Cb 0.00 -3.63 -0.02 0.00 0.04 0.00 0.00 34.50 30.89 1wh3 s PRO 84 CO 0.00 -0.63 -0.18 0.45 0.04 0.00 0.00 177.00 176.67 1wh3 s SER 85 N 2.12 2.17 0.09 6.66 0.15 -1.26 -5.15 113.70 118.48 1wh3 s SER 85 Ca 0.66 -0.44 0.04 0.00 0.70 0.00 0.00 55.95 56.90 1wh3 s SER 85 Cb -0.32 -0.19 -0.04 0.00 -1.71 0.00 0.00 66.02 63.76 1wh3 s SER 85 CO 0.27 0.15 0.07 -0.94 1.20 0.00 0.00 173.24 173.99 1wh3 s SER 86 N -0.92 5.41 0.00 5.45 1.04 -1.26 -5.32 113.70 118.10 1wh3 s SER 86 Ca 0.06 -0.07 0.00 0.00 0.48 0.00 0.00 55.95 56.42 1wh3 s SER 86 Cb -0.08 -1.41 0.00 0.00 0.10 0.00 0.00 66.02 64.63 1wh3 s SER 86 CO 0.01 0.16 0.00 0.61 0.98 0.00 0.00 173.24 175.00