#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wh3 n SER 2 N 0.00 -1.85 -4.67 1.61 3.41 -1.26 -4.83 113.62 106.02 1wh3 n SER 2 Ca 0.00 -1.14 -0.39 0.00 -0.26 0.00 0.00 58.87 57.08 1wh3 n SER 2 Cb 0.00 -2.16 0.04 0.00 -0.26 0.00 0.00 64.21 61.83 1wh3 n SER 2 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1wh3 n SER 3 N -2.64 1.80 -0.37 4.04 2.88 -1.26 -4.72 113.62 113.35 1wh3 n SER 3 Ca 0.00 0.95 0.00 0.00 -1.33 0.00 0.00 58.87 58.49 1wh3 n SER 3 Cb 0.52 -1.47 0.00 0.00 -0.75 0.00 0.00 64.21 62.51 1wh3 n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wh3 n GLY 4 N 1.01 -1.49 3.75 0.46 0.00 -1.26 -5.00 105.19 102.65 1wh3 n GLY 4 Ca 0.11 -0.90 -0.38 0.00 0.00 0.00 0.00 46.02 44.85 1wh3 n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wh3 s SER 5 N 0.00 5.25 -0.10 1.61 0.01 -1.26 -5.02 113.70 114.19 1wh3 s SER 5 Ca 0.00 2.69 0.02 0.00 1.31 0.00 0.00 55.95 59.98 1wh3 s SER 5 Cb 0.00 -2.63 -0.01 0.00 0.21 0.00 0.00 66.02 63.59 1wh3 s SER 5 CO 0.00 -1.58 -0.18 -0.55 0.41 0.00 0.00 173.24 171.34 1wh3 s SER 6 N -1.07 3.63 0.45 2.44 0.15 -1.26 -5.06 113.70 112.98 1wh3 s SER 6 Ca 0.73 -0.40 0.00 0.00 0.70 0.00 0.00 55.95 56.98 1wh3 s SER 6 Cb -0.39 -1.34 0.00 0.00 -1.71 0.00 0.00 66.02 62.58 1wh3 s SER 6 CO 0.45 0.20 0.00 0.61 1.20 0.00 0.00 173.24 175.70 1wh3 n GLY 7 N 3.28 0.77 3.80 9.45 0.00 -1.26 -4.44 105.19 116.78 1wh3 n GLY 7 Ca -0.18 -0.79 -0.31 0.00 0.00 0.00 0.00 46.02 44.74 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 0.00 4.73 -0.25 -0.61 -4.36 -0.69 -4.88 121.20 115.14 1wh3 s ILE 8 Ca 0.00 -0.60 -0.17 0.00 -0.26 0.00 0.00 60.65 59.62 1wh3 s ILE 8 Cb 0.00 -3.25 -0.03 0.00 1.25 0.00 0.00 42.46 40.43 1wh3 s ILE 8 CO 0.00 0.20 0.46 -1.58 0.24 0.00 0.00 174.94 174.25 1wh3 s GLN 9 N -2.21 4.07 0.03 0.37 0.74 -1.26 -2.85 119.66 118.56 1wh3 s GLN 9 Ca 0.28 0.23 0.08 0.00 0.05 0.00 0.00 55.36 56.00 1wh3 s GLN 9 Cb -0.12 -3.63 -0.03 0.00 1.10 0.00 0.00 33.01 30.33 1wh3 s GLN 9 CO 0.20 -0.28 -0.21 0.14 -0.55 0.00 0.00 175.29 174.60 1wh3 s VAL 10 N 2.06 2.57 -0.39 1.34 -7.23 -0.94 -1.00 120.40 116.81 1wh3 s VAL 10 Ca 0.19 -1.22 -0.11 0.00 -1.81 0.00 0.00 61.98 59.03 1wh3 s VAL 10 Cb -0.16 -2.04 0.04 0.00 0.56 0.00 0.00 36.38 34.78 1wh3 s VAL 10 CO 0.09 0.37 0.23 -0.36 -0.31 0.00 0.00 175.10 175.13 1wh3 s PHE 11 N -0.86 3.25 -0.40 2.82 0.08 -0.67 -0.70 117.98 121.51 1wh3 s PHE 11 Ca 0.13 -0.99 -0.22 0.00 0.12 0.00 0.00 56.93 55.97 1wh3 s PHE 11 Cb -0.10 -2.55 0.01 0.00 -0.57 0.00 0.00 43.02 39.81 1wh3 s PHE 11 CO 0.04 -0.68 0.71 0.08 -0.10 0.00 0.00 175.22 175.27 1wh3 s VAL 12 N 1.56 4.78 -0.71 -0.44 1.01 -0.59 -0.70 120.40 125.31 1wh3 s VAL 12 Ca 0.02 0.53 -0.20 0.00 0.00 0.00 0.00 61.98 62.33 1wh3 s VAL 12 Cb -0.20 -4.19 0.10 0.00 0.00 0.00 0.00 36.38 32.09 1wh3 s VAL 12 CO 0.06 -0.49 0.92 -0.75 0.00 0.00 0.00 175.10 174.85 1wh3 s LYS 13 N 2.96 3.22 0.77 2.72 2.20 0.60 -2.57 119.74 129.64 1wh3 s LYS 13 Ca 0.27 -1.22 -0.14 0.00 -0.36 0.00 0.00 55.97 54.52 1wh3 s LYS 13 Cb -0.13 -4.40 0.06 0.00 -1.51 0.00 0.00 37.83 31.85 1wh3 s LYS 13 CO 0.18 -1.72 1.21 0.54 -0.36 0.00 0.00 175.35 175.20 1wh3 s ASN 14 N 3.62 3.86 0.53 1.43 2.20 -1.20 -0.21 114.94 125.16 1wh3 s ASN 14 Ca 0.21 2.37 0.31 0.00 -0.94 0.00 0.00 52.86 54.82 1wh3 s ASN 14 Cb -0.16 -2.59 1.30 0.00 -2.00 0.00 0.00 41.25 37.80 1wh3 s ASN 14 CO 0.04 -2.49 1.97 1.55 -2.94 0.00 0.00 177.10 175.23 1wh3 h PRO 15 N -0.62 0.00 0.48 3.55 0.13 -1.70 -3.25 132.00 130.59 1wh3 h PRO 15 Ca -0.47 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.64 1wh3 h PRO 15 Cb 1.30 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.43 1wh3 h PRO 15 CO 0.48 0.06 -0.23 0.22 -0.23 0.00 0.00 178.00 178.30 1wh3 h ASP 16 N 0.00 -0.55 0.00 1.44 3.58 -1.91 -3.49 116.42 115.50 1wh3 h ASP 16 Ca -0.00 -0.05 0.00 0.00 0.42 0.00 0.00 57.03 57.40 1wh3 h ASP 16 Cb 0.54 0.14 0.00 0.00 1.72 0.00 0.00 39.33 41.73 1wh3 h ASP 16 CO 0.01 -0.14 0.00 0.61 -2.88 0.00 0.00 179.24 176.84 1wh3 n GLY 17 N -0.14 1.39 0.00 -0.78 0.00 -1.23 -5.18 105.19 99.25 1wh3 n GLY 17 Ca -0.09 0.37 0.00 0.00 0.00 0.00 0.00 46.02 46.29 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 0.85 3.64 -0.02 0.00 -1.26 -4.96 105.19 103.45 1wh3 n GLY 18 Ca 0.00 -1.99 -0.05 0.00 0.00 0.00 0.00 46.02 43.98 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 -0.34 0.28 1.61 1.04 -1.26 -3.26 113.70 107.78 1wh3 s SER 19 Ca 0.00 0.62 0.11 0.00 0.48 0.00 0.00 55.95 57.16 1wh3 s SER 19 Cb 0.00 0.78 -0.05 0.00 0.10 0.00 0.00 66.02 66.85 1wh3 s SER 19 CO 0.00 -0.10 -0.18 -0.31 0.98 0.00 0.00 173.24 173.63 1wh3 s TYR 20 N 0.49 2.26 -0.31 5.02 2.02 -1.06 -4.92 117.35 120.85 1wh3 s TYR 20 Ca 0.01 -0.38 -0.12 0.00 -0.37 0.00 0.00 57.07 56.20 1wh3 s TYR 20 Cb -0.04 -1.04 -0.03 0.00 -0.40 0.00 0.00 41.96 40.44 1wh3 s TYR 20 CO -0.11 0.66 0.22 0.00 -1.57 0.00 0.00 175.55 174.76 1wh3 s ALA 21 N -2.57 3.52 0.20 3.71 0.00 -1.26 -1.54 121.76 123.82 1wh3 s ALA 21 Ca 0.30 -1.23 0.06 0.00 0.00 0.00 0.00 51.96 51.08 1wh3 s ALA 21 Cb -0.03 -2.58 -0.04 0.00 0.00 0.00 0.00 23.12 20.47 1wh3 s ALA 21 CO 0.15 -0.77 0.19 0.71 0.00 0.00 0.00 175.76 176.04 1wh3 s TYR 22 N 1.75 3.19 -0.21 0.00 1.51 0.13 -4.94 117.35 118.77 1wh3 s TYR 22 Ca 0.07 -0.04 0.00 0.00 -1.01 0.00 0.00 57.07 56.09 1wh3 s TYR 22 Cb -0.17 -1.49 0.03 0.00 -0.11 0.00 0.00 41.96 40.22 1wh3 s TYR 22 CO 0.11 0.51 -0.14 0.00 -1.11 0.00 0.00 175.55 174.92 1wh3 s ALA 23 N -1.92 2.49 -0.24 3.71 0.00 -1.26 -2.22 121.76 122.32 1wh3 s ALA 23 Ca 0.32 -1.36 -0.19 0.00 0.00 0.00 0.00 51.96 50.73 1wh3 s ALA 23 Cb -0.09 -1.40 0.07 0.00 0.00 0.00 0.00 23.12 21.70 1wh3 s ALA 23 CO 0.25 -0.60 0.62 -1.50 0.00 0.00 0.00 175.76 174.53 1wh3 s ILE 24 N 1.28 -0.00 0.53 0.00 2.07 -1.13 -5.00 121.20 118.94 1wh3 s ILE 24 Ca 0.02 0.01 -0.21 0.00 -1.41 0.00 0.00 60.65 59.05 1wh3 s ILE 24 Cb -0.15 -0.88 -0.05 0.00 0.13 0.00 0.00 42.46 41.51 1wh3 s ILE 24 CO -0.09 0.00 1.25 0.20 -1.91 0.00 0.00 174.94 174.40 1wh3 s ASN 25 N 0.78 5.56 0.49 4.50 0.01 -1.26 -1.70 114.94 123.32 1wh3 s ASN 25 Ca -0.04 2.51 0.27 0.00 -0.71 0.00 0.00 52.86 54.90 1wh3 s ASN 25 Cb -0.05 -2.61 1.16 0.00 0.41 0.00 0.00 41.25 40.16 1wh3 s ASN 25 CO -0.06 -1.35 1.92 1.55 -1.51 0.00 0.00 177.10 177.65 1wh3 h PRO 26 N 1.52 0.00 -0.06 -0.60 0.13 -1.93 -2.91 132.00 128.15 1wh3 h PRO 26 Ca -0.50 0.00 -0.17 0.00 -0.87 0.00 0.00 66.00 64.46 1wh3 h PRO 26 Cb 1.28 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.40 1wh3 h PRO 26 CO 0.58 0.15 -0.69 -0.91 -0.23 0.00 0.00 178.00 176.89 1wh3 h ASN 27 N 0.00 0.34 -4.12 1.44 2.35 -1.98 -3.15 115.58 110.46 1wh3 h ASN 27 Ca -0.00 -0.22 -0.54 0.00 -0.55 0.00 0.00 56.30 54.99 1wh3 h ASN 27 Cb 0.60 -0.10 0.13 0.00 0.05 0.00 0.00 38.32 39.00 1wh3 h ASN 27 CO 0.02 0.93 0.47 -0.55 -1.65 0.00 0.00 177.43 176.65 1wh3 s SER 28 N -6.93 4.82 0.63 5.81 0.15 -1.10 -4.79 113.70 112.30 1wh3 s SER 28 Ca -0.04 2.45 -0.16 0.00 0.70 0.00 0.00 55.95 58.89 1wh3 s SER 28 Cb 0.11 -2.60 -0.01 0.00 -1.71 0.00 0.00 66.02 61.80 1wh3 s SER 28 CO 0.82 -1.85 1.13 -0.36 1.20 0.00 0.00 173.24 174.18 1wh3 s PHE 29 N -1.62 2.56 0.43 3.44 0.08 -1.26 -3.53 117.98 118.08 1wh3 s PHE 29 Ca 0.78 1.55 0.17 0.00 0.12 0.00 0.00 56.93 59.55 1wh3 s PHE 29 Cb -0.32 -3.25 1.09 0.00 -0.57 0.00 0.00 43.02 39.96 1wh3 s PHE 29 CO 0.38 -1.79 1.91 0.82 -0.10 0.00 0.00 175.22 176.44 1wh3 h ILE 30 N 0.37 0.77 -0.59 0.64 1.08 -1.14 -1.12 117.51 117.52 1wh3 h ILE 30 Ca -0.48 -0.13 0.09 0.00 -0.39 0.00 0.00 64.86 63.95 1wh3 h ILE 30 Cb 1.26 0.35 -0.07 0.00 -3.07 0.00 0.00 36.82 35.29 1wh3 h ILE 30 CO 0.54 0.07 0.22 0.25 -0.69 0.00 0.00 178.15 178.55 1wh3 h LEU 31 N 0.38 0.22 -1.12 1.44 5.85 -1.68 -1.29 115.31 119.11 1wh3 h LEU 31 Ca 0.38 0.07 0.26 0.00 0.84 0.00 0.00 57.88 59.44 1wh3 h LEU 31 Cb 0.94 0.05 -0.12 0.00 0.37 0.00 0.00 40.66 41.90 1wh3 h LEU 31 CO -0.12 0.14 0.62 1.23 -0.34 0.00 0.00 178.44 179.97 1wh3 h GLY 32 N 0.40 1.70 0.98 3.75 0.00 -1.50 0.14 103.07 108.55 1wh3 h GLY 32 Ca 0.30 -0.27 -0.06 0.00 0.00 0.00 0.00 47.33 47.30 1wh3 h GLY 32 CO -0.29 -0.23 0.08 -2.00 0.00 0.00 0.00 176.54 174.10 1wh3 h LEU 33 N 0.50 0.77 -0.26 3.11 5.85 -1.34 -3.02 115.31 120.93 1wh3 h LEU 33 Ca 0.64 -0.26 -0.02 0.00 0.84 0.00 0.00 57.88 59.08 1wh3 h LEU 33 Cb 1.36 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 42.17 1wh3 h LEU 33 CO -0.43 0.84 0.09 0.11 -0.34 0.00 0.00 178.44 178.71 1wh3 h LYS 34 N 0.68 0.40 -0.96 1.25 1.57 -0.68 -2.65 116.57 116.17 1wh3 h LYS 34 Ca 0.15 -0.08 0.23 0.00 -1.87 0.00 0.00 60.65 59.08 1wh3 h LYS 34 Cb 0.39 -0.06 -0.12 0.00 0.08 0.00 0.00 32.23 32.52 1wh3 h LYS 34 CO 0.01 0.45 0.53 0.37 -0.57 0.00 0.00 179.45 180.24 1wh3 h GLN 35 N 0.26 0.52 -0.39 3.15 -0.00 -1.08 0.25 115.11 117.82 1wh3 h GLN 35 Ca 0.09 -0.03 -0.14 0.00 -0.00 0.00 0.00 58.65 58.56 1wh3 h GLN 35 Cb 0.21 -0.12 -0.01 0.00 0.00 0.00 0.00 27.48 27.56 1wh3 h GLN 35 CO -0.00 0.35 -0.31 1.96 0.00 0.00 0.00 178.83 180.82 1wh3 h GLN 36 N 0.54 0.86 -0.02 1.69 4.20 -1.37 -2.60 115.11 118.41 1wh3 h GLN 36 Ca 0.61 -0.41 -0.08 0.00 0.06 0.00 0.00 58.65 58.83 1wh3 h GLN 36 Cb 1.13 -0.01 -0.01 0.00 0.30 0.00 0.00 27.48 28.89 1wh3 h GLN 36 CO -0.48 1.05 -0.36 0.82 -0.67 0.00 0.00 178.83 179.19 1wh3 h ILE 37 N 0.73 1.27 0.00 2.54 2.04 -0.27 -1.45 117.51 122.36 1wh3 h ILE 37 Ca 0.08 -1.28 -0.02 0.00 1.00 0.00 0.00 64.86 64.64 1wh3 h ILE 37 Cb 0.87 1.66 -0.00 0.00 -0.74 0.00 0.00 36.82 38.61 1wh3 h ILE 37 CO 0.08 0.37 -0.09 -0.08 0.00 0.00 0.00 178.15 178.43 1wh3 h GLU 38 N 0.04 0.00 0.00 2.37 4.81 -0.71 0.52 114.58 121.60 1wh3 h GLU 38 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1wh3 h GLU 38 Cb 0.66 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.04 1wh3 h GLU 38 CO 0.05 0.09 -0.98 -0.25 -0.73 0.00 0.00 179.01 177.19 1wh3 n ASP 39 N -3.14 0.63 -0.12 1.04 9.92 -0.90 -1.83 116.55 122.15 1wh3 n ASP 39 Ca 0.03 -0.25 -0.17 0.00 -0.53 0.00 0.00 54.79 53.87 1wh3 n ASP 39 Cb 0.50 0.75 -0.11 0.00 -0.64 0.00 0.00 41.12 41.62 1wh3 n ASP 39 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1wh3 n GLN 40 N -1.91 0.59 -0.08 -1.24 1.13 -0.60 -4.64 117.38 110.64 1wh3 n GLN 40 Ca 0.02 0.14 -0.08 0.00 -1.94 0.00 0.00 57.00 55.15 1wh3 n GLN 40 Cb 0.42 -1.47 -0.16 0.00 0.11 0.00 0.00 30.24 29.15 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 -3.26 0.68 0.00 -1.09 1.13 0.16 -5.00 117.38 110.00 1wh3 n GLN 41 Ca -0.43 0.02 0.00 0.00 -1.94 0.00 0.00 57.00 54.66 1wh3 n GLN 41 Cb 0.94 -1.57 0.00 0.00 0.11 0.00 0.00 30.24 29.72 1wh3 n GLN 41 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1wh3 n GLY 42 N 1.67 3.37 3.77 1.08 0.00 -0.76 -5.03 105.19 109.30 1wh3 n GLY 42 Ca -0.28 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.33 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 4.38 1.06 0.99 0.20 -1.26 -4.88 118.68 119.17 1wh3 s LEU 43 Ca 0.00 2.83 -0.14 0.00 0.69 0.00 0.00 54.13 57.51 1wh3 s LEU 43 Cb 0.00 -3.65 0.22 0.00 -0.43 0.00 0.00 46.19 42.33 1wh3 s LEU 43 CO 0.00 -0.70 1.10 -2.16 -0.29 0.00 0.00 176.35 174.30 1wh3 s PRO 44 N -1.64 -0.04 0.06 0.98 0.04 -1.26 -3.81 135.00 129.34 1wh3 s PRO 44 Ca 0.52 0.36 0.24 0.00 0.04 0.00 0.00 61.00 62.16 1wh3 s PRO 44 Cb -0.43 -1.70 0.31 0.00 0.04 0.00 0.00 34.50 32.72 1wh3 s PRO 44 CO 0.55 -3.01 1.27 1.63 0.04 0.00 0.00 177.00 177.48 1wh3 n LYS 45 N -4.34 0.20 -0.09 4.56 5.02 -1.26 -3.08 118.16 119.16 1wh3 n LYS 45 Ca 0.07 0.04 0.08 0.00 -2.02 0.00 0.00 58.31 56.48 1wh3 n LYS 45 Cb 0.58 -1.60 0.31 0.00 -0.02 0.00 0.00 35.03 34.29 1wh3 n LYS 45 CO 0.00 0.00 0.00 0.36 -0.52 0.00 0.00 177.40 177.24 1wh3 n LYS 46 N -1.88 1.61 0.00 1.97 0.00 -1.26 -4.11 118.16 114.49 1wh3 n LYS 46 Ca 0.04 -0.93 0.00 0.00 -0.00 0.00 0.00 58.31 57.42 1wh3 n LYS 46 Cb 0.41 -1.32 0.00 0.00 -0.00 0.00 0.00 35.03 34.12 1wh3 n LYS 46 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.40 178.44 1wh3 n GLN 47 N 0.18 0.00 -2.25 -1.58 1.13 -1.24 -4.82 117.38 108.81 1wh3 n GLN 47 Ca 0.13 0.00 -0.41 0.00 -1.94 0.00 0.00 57.00 54.78 1wh3 n GLN 47 Cb 0.26 -0.71 -0.03 0.00 0.11 0.00 0.00 30.24 29.88 1wh3 n GLN 47 CO 0.00 0.00 0.00 1.14 -1.44 0.00 0.00 177.06 176.76 1wh3 s GLN 48 N -1.79 4.42 -0.14 -1.09 -2.07 -1.18 0.22 119.66 118.03 1wh3 s GLN 48 Ca 0.00 2.03 -0.03 0.00 -1.82 0.00 0.00 55.36 55.54 1wh3 s GLN 48 Cb 0.00 -3.18 0.05 0.00 -1.09 0.00 0.00 33.01 28.79 1wh3 s GLN 48 CO 0.00 -0.17 0.04 -1.14 -1.32 0.00 0.00 175.29 172.71 1wh3 s GLN 49 N -0.58 0.40 0.17 9.60 0.74 0.97 -4.90 119.66 126.05 1wh3 s GLN 49 Ca 0.53 -0.10 -0.12 0.00 0.05 0.00 0.00 55.36 55.73 1wh3 s GLN 49 Cb -0.36 -1.55 -0.07 0.00 1.10 0.00 0.00 33.01 32.13 1wh3 s GLN 49 CO 0.41 -0.52 0.53 -0.51 -0.55 0.00 0.00 175.29 174.64 1wh3 s LEU 50 N 2.00 4.27 0.22 3.68 1.43 -1.26 -2.29 118.68 126.73 1wh3 s LEU 50 Ca 0.02 0.97 -0.00 0.00 -1.03 0.00 0.00 54.13 54.09 1wh3 s LEU 50 Cb -0.15 -3.40 -0.04 0.00 0.03 0.00 0.00 46.19 42.63 1wh3 s LEU 50 CO -0.07 0.04 0.11 -1.61 0.23 0.00 0.00 176.35 175.05 1wh3 s GLU 51 N -2.31 1.29 -0.26 1.70 2.02 -0.84 -2.79 118.70 117.51 1wh3 s GLU 51 Ca 0.41 -1.68 -0.02 0.00 0.02 0.00 0.00 54.97 53.70 1wh3 s GLU 51 Cb -0.13 0.04 0.15 0.00 0.10 0.00 0.00 34.13 34.29 1wh3 s GLU 51 CO 0.20 -0.35 0.45 0.12 0.02 0.00 0.00 175.26 175.70 1wh3 s PHE 52 N -3.98 -1.08 -1.47 1.61 5.36 -0.87 -3.12 117.98 114.42 1wh3 s PHE 52 Ca 0.38 1.09 -0.07 0.00 -0.96 0.00 0.00 56.93 57.38 1wh3 s PHE 52 Cb 0.07 0.19 0.01 0.00 -0.34 0.00 0.00 43.02 42.95 1wh3 s PHE 52 CO 0.13 -0.78 0.88 1.04 -1.46 0.00 0.00 175.22 175.02 1wh3 n GLN 53 N 5.38 -6.35 -2.77 10.12 1.13 -1.26 -2.54 117.38 121.10 1wh3 n GLN 53 Ca -0.03 0.88 -0.08 0.00 -1.94 0.00 0.00 57.00 55.83 1wh3 n GLN 53 Cb 0.50 -5.83 0.03 0.00 0.11 0.00 0.00 30.24 25.05 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 -1.76 0.31 2.72 1.08 0.00 -1.26 -5.05 105.19 101.23 1wh3 n GLY 54 Ca -0.06 -0.31 -0.18 0.00 0.00 0.00 0.00 46.02 45.48 1wh3 n GLY 54 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1wh3 s GLN 55 N -5.12 -0.02 0.12 1.61 -2.07 -1.05 -5.13 119.66 107.99 1wh3 s GLN 55 Ca 0.14 0.28 -0.31 0.00 -1.82 0.00 0.00 55.36 53.65 1wh3 s GLN 55 Cb -0.06 -0.42 -0.08 0.00 -1.09 0.00 0.00 33.01 31.36 1wh3 s GLN 55 CO 0.27 -0.26 1.35 0.08 -1.32 0.00 0.00 175.29 175.42 1wh3 s VAL 56 N 1.68 3.38 0.13 3.63 1.01 -1.26 -2.06 120.40 126.92 1wh3 s VAL 56 Ca -0.01 1.01 -0.07 0.00 0.00 0.00 0.00 61.98 62.91 1wh3 s VAL 56 Cb -0.12 -3.65 -0.06 0.00 0.00 0.00 0.00 36.38 32.55 1wh3 s VAL 56 CO -0.03 0.09 0.41 -0.76 0.00 0.00 0.00 175.10 174.81 1wh3 s LEU 57 N 0.91 4.28 0.00 3.92 1.43 -1.12 -4.99 118.68 123.11 1wh3 s LEU 57 Ca 0.63 0.72 0.06 0.00 -1.03 0.00 0.00 54.13 54.51 1wh3 s LEU 57 Cb -0.36 -3.26 0.09 0.00 0.03 0.00 0.00 46.19 42.70 1wh3 s LEU 57 CO 0.31 0.07 0.73 0.00 0.23 0.00 0.00 176.35 177.70 1wh3 n GLN 58 N 0.34 0.49 -0.13 1.70 1.13 -1.26 -4.86 117.38 114.80 1wh3 n GLN 58 Ca -0.04 -2.59 -0.21 0.00 -1.94 0.00 0.00 57.00 52.22 1wh3 n GLN 58 Cb 0.52 -0.30 -0.11 0.00 0.11 0.00 0.00 30.24 30.46 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 -2.55 2.00 0.21 1.08 5.75 -1.26 -4.44 116.55 117.35 1wh3 n ASP 59 Ca 0.14 0.02 0.10 0.00 -0.01 0.00 0.00 54.79 55.04 1wh3 n ASP 59 Cb 0.51 -0.52 0.32 0.00 -1.03 0.00 0.00 41.12 40.40 1wh3 n ASP 59 CO 0.00 0.00 0.00 4.11 -0.11 0.00 0.00 177.20 181.20 1wh3 h TRP 60 N -0.31 0.00 -3.38 2.11 0.09 -1.97 -2.59 115.95 109.89 1wh3 h TRP 60 Ca -0.60 0.00 -0.53 0.00 0.09 0.00 0.00 58.89 57.86 1wh3 h TRP 60 Cb 1.77 0.00 0.01 0.00 0.08 0.00 0.00 29.16 31.02 1wh3 h TRP 60 CO -0.01 0.17 0.53 -0.51 0.09 0.00 0.00 178.44 178.71 1wh3 s LEU 61 N -6.41 4.43 0.64 0.11 1.43 -1.26 -4.76 118.68 112.85 1wh3 s LEU 61 Ca 0.03 2.09 -0.11 0.00 -1.03 0.00 0.00 54.13 55.11 1wh3 s LEU 61 Cb 0.08 -3.59 -0.02 0.00 0.03 0.00 0.00 46.19 42.68 1wh3 s LEU 61 CO 0.65 -0.37 1.04 -0.83 0.23 0.00 0.00 176.35 177.07 1wh3 s GLY 62 N 0.47 1.71 0.62 -3.19 0.00 -1.26 -1.45 107.32 104.22 1wh3 s GLY 62 Ca 0.54 0.01 0.40 0.00 0.00 0.00 0.00 44.72 45.67 1wh3 s GLY 62 CO 0.33 0.30 2.26 1.41 0.00 0.00 0.00 173.10 177.40 1wh3 h LEU 63 N -0.36 0.00 0.18 0.66 4.07 -1.59 -2.60 115.31 115.67 1wh3 h LEU 63 Ca -0.44 0.00 -0.32 0.00 0.08 0.00 0.00 57.88 57.20 1wh3 h LEU 63 Cb 1.20 0.00 0.01 0.00 1.08 0.00 0.00 40.66 42.95 1wh3 h LEU 63 CO 0.60 0.01 -1.54 1.23 -1.08 0.00 0.00 178.44 177.67 1wh3 h GLY 64 N 0.48 0.43 -1.02 0.83 0.00 -1.87 -2.83 103.07 99.10 1wh3 h GLY 64 Ca -0.00 -1.10 0.42 0.00 0.00 0.00 0.00 47.33 46.65 1wh3 h GLY 64 CO 0.00 0.96 0.85 -2.22 0.00 0.00 0.00 176.54 176.13 1wh3 h ILE 65 N -0.04 0.17 0.08 2.60 1.08 -1.79 0.17 117.51 119.78 1wh3 h ILE 65 Ca -0.30 -0.04 -0.18 0.00 -0.39 0.00 0.00 64.86 63.94 1wh3 h ILE 65 Cb 1.98 0.04 -0.00 0.00 -3.07 0.00 0.00 36.82 35.78 1wh3 h ILE 65 CO 0.16 0.02 -0.92 1.88 -0.69 0.00 0.00 178.15 178.60 1wh3 h TYR 66 N 0.11 0.31 0.00 1.37 0.05 -1.68 -3.49 116.97 113.64 1wh3 h TYR 66 Ca 0.79 -0.22 0.00 0.00 0.05 0.00 0.00 58.73 59.35 1wh3 h TYR 66 Cb 2.49 -0.01 0.00 0.00 1.01 0.00 0.00 36.73 40.22 1wh3 h TYR 66 CO -0.00 1.36 0.00 0.41 -1.05 0.00 0.00 178.16 178.87 1wh3 n GLY 67 N 1.65 1.88 3.76 3.88 0.00 0.61 -5.10 105.19 111.86 1wh3 n GLY 67 Ca -0.20 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.41 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 2.38 0.18 -0.61 1.01 -1.07 -5.02 121.20 116.07 1wh3 s ILE 68 Ca 0.00 0.34 0.08 0.00 0.00 0.00 0.00 60.65 61.07 1wh3 s ILE 68 Cb 0.00 -3.22 -0.04 0.00 0.01 0.00 0.00 42.46 39.21 1wh3 s ILE 68 CO 0.00 0.06 -0.03 0.00 0.00 0.00 0.00 174.94 174.98 1wh3 s GLN 69 N -0.99 2.30 0.61 2.79 -2.07 -1.26 -4.86 119.66 116.19 1wh3 s GLN 69 Ca 0.57 -1.17 -0.18 0.00 -1.82 0.00 0.00 55.36 52.76 1wh3 s GLN 69 Cb -0.44 -2.29 -0.04 0.00 -1.09 0.00 0.00 33.01 29.14 1wh3 s GLN 69 CO 0.50 0.44 0.94 -0.40 -1.32 0.00 0.00 175.29 175.46 1wh3 n ASP 70 N -0.14 0.65 -2.08 12.60 5.68 -1.26 -2.84 116.55 129.16 1wh3 n ASP 70 Ca -0.10 0.79 -0.14 0.00 -0.50 0.00 0.00 54.79 54.84 1wh3 n ASP 70 Cb 0.55 -1.38 0.03 0.00 -1.14 0.00 0.00 41.12 39.18 1wh3 n ASP 70 CO 0.00 0.00 0.00 -0.24 -1.33 0.00 0.00 177.20 175.63 1wh3 n SER 71 N -0.81 -4.50 -4.97 -1.12 2.88 -0.17 -4.99 113.62 99.94 1wh3 n SER 71 Ca 0.14 -0.22 -0.21 0.00 -1.33 0.00 0.00 58.87 57.26 1wh3 n SER 71 Cb 0.48 -3.30 0.01 0.00 -0.75 0.00 0.00 64.21 60.65 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 -2.91 5.73 -0.24 -3.46 -4.77 -1.13 -4.95 116.67 104.94 1wh3 s ASP 72 Ca 0.23 0.02 0.00 0.00 -3.30 0.00 0.00 52.55 49.51 1wh3 s ASP 72 Cb -0.10 -1.22 0.04 0.00 -1.09 0.00 0.00 42.92 40.55 1wh3 s ASP 72 CO 0.29 -0.74 -0.10 -0.89 0.70 0.00 0.00 175.17 174.43 1wh3 s THR 73 N -2.48 2.51 -0.22 2.11 2.01 -1.26 -1.68 115.64 116.63 1wh3 s THR 73 Ca 0.50 -1.24 -0.07 0.00 0.31 0.00 0.00 61.69 61.20 1wh3 s THR 73 Cb -0.10 -2.31 -0.03 0.00 0.01 0.00 0.00 72.50 70.07 1wh3 s THR 73 CO 0.36 0.16 0.05 -0.76 -0.69 0.00 0.00 174.62 173.74 1wh3 s LEU 74 N 1.24 3.46 -0.14 4.42 1.43 0.12 -4.86 118.68 124.37 1wh3 s LEU 74 Ca -0.02 -0.15 -0.29 0.00 -1.03 0.00 0.00 54.13 52.63 1wh3 s LEU 74 Cb -0.17 -1.91 -0.01 0.00 0.03 0.00 0.00 46.19 44.13 1wh3 s LEU 74 CO -0.06 0.03 1.03 -0.63 0.23 0.00 0.00 176.35 176.94 1wh3 s ILE 75 N 1.23 4.73 -0.18 -0.59 -1.09 -1.18 -0.29 121.20 123.83 1wh3 s ILE 75 Ca 0.04 2.02 -0.05 0.00 -2.23 0.00 0.00 60.65 60.44 1wh3 s ILE 75 Cb -0.14 -4.30 -0.03 0.00 -1.58 0.00 0.00 42.46 36.41 1wh3 s ILE 75 CO 0.03 -0.04 -0.01 -0.22 -1.23 0.00 0.00 174.94 173.47 1wh3 s LEU 76 N 2.33 3.34 0.01 2.97 2.96 0.70 -1.98 118.68 129.02 1wh3 s LEU 76 Ca 0.48 -0.13 -0.09 0.00 -0.22 0.00 0.00 54.13 54.17 1wh3 s LEU 76 Cb -0.18 -1.83 0.01 0.00 0.50 0.00 0.00 46.19 44.69 1wh3 s LEU 76 CO 0.15 0.13 0.18 -0.55 -1.32 0.00 0.00 176.35 174.94 1wh3 s SER 77 N 0.64 -0.01 0.33 3.68 0.15 -0.97 -1.73 113.70 115.79 1wh3 s SER 77 Ca -0.01 -0.21 -0.19 0.00 0.70 0.00 0.00 55.95 56.24 1wh3 s SER 77 Cb -0.14 0.25 -0.10 0.00 -1.71 0.00 0.00 66.02 64.32 1wh3 s SER 77 CO 0.02 -0.44 0.83 -0.75 1.20 0.00 0.00 173.24 174.09 1wh3 s LYS 78 N -1.76 4.20 0.60 5.44 2.20 -1.26 -0.02 119.74 129.14 1wh3 s LYS 78 Ca -0.11 0.93 -0.16 0.00 -0.36 0.00 0.00 55.97 56.27 1wh3 s LYS 78 Cb -0.05 -2.50 -0.03 0.00 -1.51 0.00 0.00 37.83 33.74 1wh3 s LYS 78 CO 0.00 0.17 1.08 0.15 -0.36 0.00 0.00 175.35 176.39 1wh3 s LYS 79 N -2.71 3.21 -0.46 4.03 1.02 0.13 -4.91 119.74 120.04 1wh3 s LYS 79 Ca 0.54 1.30 -0.10 0.00 0.02 0.00 0.00 55.97 57.73 1wh3 s LYS 79 Cb -0.12 -2.01 0.11 0.00 -0.52 0.00 0.00 37.83 35.28 1wh3 s LYS 79 CO 0.18 -0.91 0.33 0.21 -0.92 0.00 0.00 175.35 174.24 1wh3 s LYS 80 N -3.95 2.57 -0.45 1.68 2.36 -1.26 -4.93 119.74 115.76 1wh3 s LYS 80 Ca 0.66 -1.66 0.04 0.00 -2.55 0.00 0.00 55.97 52.45 1wh3 s LYS 80 Cb -0.18 -3.92 0.24 0.00 -1.05 0.00 0.00 37.83 32.92 1wh3 s LYS 80 CO 0.36 -1.13 0.96 0.41 1.55 0.00 0.00 175.35 177.50 1wh3 n GLY 81 N 4.95 -0.49 3.64 5.54 0.00 -1.26 -5.14 105.19 112.42 1wh3 n GLY 81 Ca -0.09 0.41 -0.47 0.00 0.00 0.00 0.00 46.02 45.87 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 1.79 2.29 -3.63 1.61 2.88 -1.26 -4.96 113.62 112.34 1wh3 n SER 82 Ca 0.08 1.13 -0.06 0.00 -1.33 0.00 0.00 58.87 58.69 1wh3 n SER 82 Cb 0.64 -1.34 -0.06 0.00 -0.75 0.00 0.00 64.21 62.70 1wh3 n SER 82 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1wh3 s GLY 83 N 0.35 0.01 0.29 0.46 0.00 -1.26 -5.04 107.32 102.14 1wh3 s GLY 83 Ca 0.73 2.75 0.07 0.00 0.00 0.00 0.00 44.72 48.27 1wh3 s GLY 83 CO 0.48 1.39 1.67 -0.56 0.00 0.00 0.00 173.10 176.09 1wh3 h PRO 84 N 2.78 0.20 -6.03 2.90 0.13 -2.09 -3.44 132.00 126.45 1wh3 h PRO 84 Ca -0.18 -0.10 -0.55 0.00 -0.87 0.00 0.00 66.00 64.29 1wh3 h PRO 84 Cb 1.18 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.29 1wh3 h PRO 84 CO 0.22 0.63 -0.47 -1.54 -0.23 0.00 0.00 178.00 176.60 1wh3 s SER 85 N -6.88 6.33 0.06 1.44 1.04 -1.26 -5.12 113.70 109.30 1wh3 s SER 85 Ca -0.04 0.18 -0.05 0.00 0.48 0.00 0.00 55.95 56.52 1wh3 s SER 85 Cb 0.13 -1.91 -0.02 0.00 0.10 0.00 0.00 66.02 64.32 1wh3 s SER 85 CO 0.77 0.07 0.09 -0.94 0.98 0.00 0.00 173.24 174.21 1wh3 s SER 86 N -3.11 0.26 0.00 7.02 1.04 -1.26 -5.12 113.70 112.52 1wh3 s SER 86 Ca 0.35 -0.71 0.15 0.00 0.48 0.00 0.00 55.95 56.21 1wh3 s SER 86 Cb -0.11 0.25 0.90 0.00 0.10 0.00 0.00 66.02 67.16 1wh3 s SER 86 CO 0.28 -0.60 1.31 0.61 0.98 0.00 0.00 173.24 175.82