#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 0.34 -3.62 1.61 7.64 -1.26 -4.93 113.62 113.40 1wh3 n SER 2 Ca 0.00 -1.18 -0.16 0.00 1.01 0.00 0.00 58.87 58.55 1wh3 n SER 2 Cb 0.00 -2.14 -0.07 0.00 -1.01 0.00 0.00 64.21 60.99 1wh3 n SER 2 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1wh3 s SER 3 N -4.33 -0.56 0.00 6.43 1.04 -1.26 -5.16 113.70 109.86 1wh3 s SER 3 Ca 0.04 0.76 0.00 0.00 0.48 0.00 0.00 55.95 57.23 1wh3 s SER 3 Cb -0.02 0.73 0.00 0.00 0.10 0.00 0.00 66.02 66.83 1wh3 s SER 3 CO 0.96 -0.45 0.00 0.61 0.98 0.00 0.00 173.24 175.34 1wh3 n GLY 4 N 1.59 1.87 0.76 7.32 0.00 -1.26 -4.98 105.19 110.48 1wh3 n GLY 4 Ca -0.18 0.08 0.06 0.00 0.00 0.00 0.00 46.02 45.98 1wh3 n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1wh3 n SER 5 N 0.00 1.58 -3.39 1.61 3.41 -1.26 -4.97 113.62 110.60 1wh3 n SER 5 Ca 0.00 -3.52 -0.10 0.00 -0.26 0.00 0.00 58.87 54.98 1wh3 n SER 5 Cb 0.00 -0.48 -0.09 0.00 -0.26 0.00 0.00 64.21 63.38 1wh3 n SER 5 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1wh3 s SER 6 N -2.99 0.34 0.00 4.04 0.15 -1.26 -5.13 113.70 108.86 1wh3 s SER 6 Ca 0.37 0.23 0.00 0.00 0.70 0.00 0.00 55.95 57.25 1wh3 s SER 6 Cb 0.37 1.04 0.00 0.00 -1.71 0.00 0.00 66.02 65.72 1wh3 s SER 6 CO -0.09 -0.30 0.00 0.61 1.20 0.00 0.00 173.24 174.67 1wh3 n GLY 7 N 5.36 0.30 3.80 9.45 0.00 -1.26 -4.24 105.19 118.59 1wh3 n GLY 7 Ca -0.04 -2.29 -0.22 0.00 0.00 0.00 0.00 46.02 43.46 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 3.04 -0.22 -0.61 -4.36 -0.78 -4.92 121.20 113.34 1wh3 s ILE 8 Ca 0.00 -1.53 0.01 0.00 -0.26 0.00 0.00 60.65 58.87 1wh3 s ILE 8 Cb 0.00 -3.05 0.03 0.00 1.25 0.00 0.00 42.46 40.70 1wh3 s ILE 8 CO 0.00 -0.13 -0.13 -1.58 0.24 0.00 0.00 174.94 173.34 1wh3 s GLN 9 N -3.95 2.73 0.17 0.37 0.74 -1.26 -2.41 119.66 116.04 1wh3 s GLN 9 Ca 0.41 -1.02 0.06 0.00 0.05 0.00 0.00 55.36 54.86 1wh3 s GLN 9 Cb -0.03 -2.79 -0.04 0.00 1.10 0.00 0.00 33.01 31.26 1wh3 s GLN 9 CO 0.25 -0.37 0.07 0.14 -0.55 0.00 0.00 175.29 174.83 1wh3 s VAL 10 N 1.25 4.11 -0.39 1.34 -7.23 -0.89 -1.12 120.40 117.47 1wh3 s VAL 10 Ca -0.01 -1.27 -0.06 0.00 -1.81 0.00 0.00 61.98 58.84 1wh3 s VAL 10 Cb -0.16 -3.09 0.08 0.00 0.56 0.00 0.00 36.38 33.76 1wh3 s VAL 10 CO -0.08 -0.12 0.18 -0.36 -0.31 0.00 0.00 175.10 174.41 1wh3 s PHE 11 N -1.77 3.38 -0.56 2.82 0.08 -0.15 -1.36 117.98 120.42 1wh3 s PHE 11 Ca 0.29 -1.81 -0.24 0.00 0.12 0.00 0.00 56.93 55.30 1wh3 s PHE 11 Cb -0.10 -2.81 0.04 0.00 -0.57 0.00 0.00 43.02 39.59 1wh3 s PHE 11 CO 0.21 -0.86 0.96 0.08 -0.10 0.00 0.00 175.22 175.51 1wh3 s VAL 12 N 1.32 4.36 -0.29 -0.44 1.01 -0.36 0.10 120.40 126.10 1wh3 s VAL 12 Ca 0.02 0.28 -0.28 0.00 0.00 0.00 0.00 61.98 62.01 1wh3 s VAL 12 Cb -0.22 -4.56 0.01 0.00 0.00 0.00 0.00 36.38 31.61 1wh3 s VAL 12 CO -0.00 -1.15 1.00 -0.75 0.00 0.00 0.00 175.10 174.20 1wh3 s LYS 13 N 4.02 4.10 0.46 2.72 2.20 0.12 -2.32 119.74 131.03 1wh3 s LYS 13 Ca 0.31 1.04 -0.13 0.00 -0.36 0.00 0.00 55.97 56.82 1wh3 s LYS 13 Cb -0.12 -3.71 -0.07 0.00 -1.51 0.00 0.00 37.83 32.42 1wh3 s LYS 13 CO 0.19 -0.77 0.87 0.54 -0.36 0.00 0.00 175.35 175.82 1wh3 s ASN 14 N 1.52 6.55 0.41 1.43 2.20 -1.23 -0.50 114.94 125.31 1wh3 s ASN 14 Ca 0.42 1.33 0.29 0.00 -0.94 0.00 0.00 52.86 53.96 1wh3 s ASN 14 Cb -0.13 -2.41 1.20 0.00 -2.00 0.00 0.00 41.25 37.91 1wh3 s ASN 14 CO 0.12 -0.50 1.86 1.55 -2.94 0.00 0.00 177.10 177.19 1wh3 h PRO 15 N 1.04 0.00 0.00 3.55 0.13 -1.94 -3.19 132.00 131.60 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 1.19 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.31 1wh3 h PRO 15 CO 0.63 0.00 -0.14 0.22 -0.23 0.00 0.00 178.00 178.48 1wh3 h ASP 16 N 0.00 0.00 0.00 1.44 3.58 -1.93 -3.50 116.42 116.02 1wh3 h ASP 16 Ca 0.00 -0.79 0.00 0.00 0.42 0.00 0.00 57.03 56.66 1wh3 h ASP 16 Cb 0.43 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.48 1wh3 h ASP 16 CO 0.00 0.97 0.00 0.61 -2.88 0.00 0.00 179.24 177.94 1wh3 n GLY 17 N 1.62 1.72 0.00 -0.78 0.00 -1.20 -5.17 105.19 101.37 1wh3 n GLY 17 Ca -0.11 0.01 0.00 0.00 0.00 0.00 0.00 46.02 45.93 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 2.99 3.73 -0.02 0.00 -1.26 -4.98 105.19 105.65 1wh3 n GLY 18 Ca 0.00 -0.20 -0.38 0.00 0.00 0.00 0.00 46.02 45.44 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 6.75 0.14 1.61 1.04 -1.26 -3.57 113.70 118.40 1wh3 s SER 19 Ca 0.00 0.89 0.04 0.00 0.48 0.00 0.00 55.95 57.36 1wh3 s SER 19 Cb 0.00 -2.30 -0.04 0.00 0.10 0.00 0.00 66.02 63.78 1wh3 s SER 19 CO 0.00 0.03 0.12 -0.31 0.98 0.00 0.00 173.24 174.06 1wh3 s TYR 20 N 0.41 3.16 -0.43 5.02 2.02 -0.98 -4.85 117.35 121.70 1wh3 s TYR 20 Ca 0.27 0.01 -0.16 0.00 -0.37 0.00 0.00 57.07 56.82 1wh3 s TYR 20 Cb -0.16 -1.54 0.03 0.00 -0.40 0.00 0.00 41.96 39.89 1wh3 s TYR 20 CO 0.12 0.52 0.36 0.00 -1.57 0.00 0.00 175.55 174.97 1wh3 s ALA 21 N -1.65 3.48 -0.11 3.71 0.00 -1.26 -1.22 121.76 124.71 1wh3 s ALA 21 Ca 0.31 -1.76 -0.08 0.00 0.00 0.00 0.00 51.96 50.43 1wh3 s ALA 21 Cb -0.11 -2.97 -0.04 0.00 0.00 0.00 0.00 23.12 20.00 1wh3 s ALA 21 CO 0.23 -1.56 0.16 0.71 0.00 0.00 0.00 175.76 175.30 1wh3 s TYR 22 N 1.79 3.61 -0.30 0.00 1.51 -0.46 -4.92 117.35 118.57 1wh3 s TYR 22 Ca 0.06 0.56 -0.08 0.00 -1.01 0.00 0.00 57.07 56.61 1wh3 s TYR 22 Cb -0.20 -1.97 0.00 0.00 -0.11 0.00 0.00 41.96 39.69 1wh3 s TYR 22 CO 0.10 0.73 0.11 0.00 -1.11 0.00 0.00 175.55 175.39 1wh3 s ALA 23 N -1.03 3.16 -0.10 3.71 0.00 -1.26 -2.09 121.76 124.14 1wh3 s ALA 23 Ca 0.16 -1.43 -0.11 0.00 0.00 0.00 0.00 51.96 50.58 1wh3 s ALA 23 Cb -0.12 -2.25 0.03 0.00 0.00 0.00 0.00 23.12 20.77 1wh3 s ALA 23 CO 0.05 -0.92 0.31 -1.50 0.00 0.00 0.00 175.76 173.70 1wh3 s ILE 24 N 1.55 0.01 0.48 0.00 2.07 -1.01 -4.99 121.20 119.30 1wh3 s ILE 24 Ca 0.03 -0.08 -0.23 0.00 -1.41 0.00 0.00 60.65 58.96 1wh3 s ILE 24 Cb -0.17 -0.47 -0.07 0.00 0.13 0.00 0.00 42.46 41.88 1wh3 s ILE 24 CO 0.04 -0.04 1.25 0.20 -1.91 0.00 0.00 174.94 174.48 1wh3 s ASN 25 N -0.07 5.88 0.49 4.50 -0.87 -1.26 -1.86 114.94 121.75 1wh3 s ASN 25 Ca -0.02 2.51 0.28 0.00 -1.57 0.00 0.00 52.86 54.06 1wh3 s ASN 25 Cb -0.03 -2.62 1.17 0.00 -0.02 0.00 0.00 41.25 39.75 1wh3 s ASN 25 CO 0.01 -1.13 1.92 1.55 -2.57 0.00 0.00 177.10 176.88 1wh3 h PRO 26 N 1.94 0.00 -0.08 -0.60 0.13 -1.92 -2.99 132.00 128.47 1wh3 h PRO 26 Ca -0.50 0.00 -0.22 0.00 -0.87 0.00 0.00 66.00 64.41 1wh3 h PRO 26 Cb 1.26 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.40 1wh3 h PRO 26 CO 0.59 0.14 -0.83 -0.91 -0.23 0.00 0.00 178.00 176.76 1wh3 h ASN 27 N 0.00 0.72 -3.08 1.44 4.21 -2.00 -3.23 115.58 113.64 1wh3 h ASN 27 Ca -0.00 -0.51 -0.47 0.00 1.21 0.00 0.00 56.30 56.53 1wh3 h ASN 27 Cb 0.60 -0.21 0.22 0.00 -1.12 0.00 0.00 38.32 37.80 1wh3 h ASN 27 CO 0.02 1.29 -0.42 -1.54 -1.29 0.00 0.00 177.43 175.49 1wh3 n SER 28 N -3.86 -1.73 -4.88 5.81 3.41 -1.13 -4.74 113.62 106.49 1wh3 n SER 28 Ca -0.07 -0.00 -0.30 0.00 -0.26 0.00 0.00 58.87 58.24 1wh3 n SER 28 Cb 0.77 -1.18 -0.01 0.00 -0.26 0.00 0.00 64.21 63.53 1wh3 n SER 28 CO 0.00 0.00 0.00 -0.36 -0.16 0.00 0.00 175.04 174.52 1wh3 s PHE 29 N -2.38 3.53 0.15 7.33 0.08 -1.26 -3.42 117.98 122.02 1wh3 s PHE 29 Ca 0.63 1.05 -0.17 0.00 0.12 0.00 0.00 56.93 58.55 1wh3 s PHE 29 Cb -0.20 -2.48 0.06 0.00 -0.57 0.00 0.00 43.02 39.84 1wh3 s PHE 29 CO 0.65 -0.31 1.70 0.82 -0.10 0.00 0.00 175.22 177.98 1wh3 h ILE 30 N 0.48 0.72 -0.94 0.64 1.08 -0.77 -1.57 117.51 117.14 1wh3 h ILE 30 Ca -0.46 -0.02 0.27 0.00 -0.39 0.00 0.00 64.86 64.25 1wh3 h ILE 30 Cb 1.19 0.65 -0.14 0.00 -3.07 0.00 0.00 36.82 35.45 1wh3 h ILE 30 CO 0.62 0.01 0.40 0.25 -0.69 0.00 0.00 178.15 178.75 1wh3 h LEU 31 N 0.06 0.28 -0.92 1.44 6.46 -1.43 0.23 115.31 121.42 1wh3 h LEU 31 Ca 0.16 0.19 0.21 0.00 -0.12 0.00 0.00 57.88 58.32 1wh3 h LEU 31 Cb 0.24 0.19 -0.12 0.00 -0.73 0.00 0.00 40.66 40.23 1wh3 h LEU 31 CO -0.30 -0.11 0.46 1.23 -0.62 0.00 0.00 178.44 179.10 1wh3 h GLY 32 N 0.30 1.62 1.07 3.75 0.00 -1.55 0.95 103.07 109.22 1wh3 h GLY 32 Ca 0.63 -0.23 -0.12 0.00 0.00 0.00 0.00 47.33 47.61 1wh3 h GLY 32 CO -0.61 -0.21 -0.15 -2.00 0.00 0.00 0.00 176.54 173.56 1wh3 h LEU 33 N 0.50 0.98 -0.64 3.11 5.85 -0.63 -3.08 115.31 121.40 1wh3 h LEU 33 Ca 0.57 -0.37 -0.03 0.00 0.84 0.00 0.00 57.88 58.88 1wh3 h LEU 33 Cb 1.03 -0.27 -0.03 0.00 0.37 0.00 0.00 40.66 41.77 1wh3 h LEU 33 CO -0.48 1.13 0.28 0.11 -0.34 0.00 0.00 178.44 179.14 1wh3 h LYS 34 N 0.82 0.94 -0.99 1.25 6.56 -0.74 -2.65 116.57 121.75 1wh3 h LYS 34 Ca 0.12 -0.15 0.20 0.00 -1.06 0.00 0.00 60.65 59.76 1wh3 h LYS 34 Cb 0.72 -0.16 -0.11 0.00 -0.57 0.00 0.00 32.23 32.11 1wh3 h LYS 34 CO 0.05 0.77 0.59 0.37 -2.06 0.00 0.00 179.45 179.18 1wh3 h GLN 35 N 0.89 0.68 -0.85 3.15 5.75 -0.92 0.12 115.11 123.93 1wh3 h GLN 35 Ca 0.22 -0.04 -0.00 0.00 -0.15 0.00 0.00 58.65 58.67 1wh3 h GLN 35 Cb 0.16 -0.15 -0.04 0.00 1.07 0.00 0.00 27.48 28.52 1wh3 h GLN 35 CO -0.02 0.45 0.52 1.96 -2.65 0.00 0.00 178.83 179.09 1wh3 h GLN 36 N 0.70 1.15 -0.11 1.69 4.20 -1.48 -2.03 115.11 119.24 1wh3 h GLN 36 Ca 0.59 -0.10 -0.10 0.00 0.06 0.00 0.00 58.65 59.09 1wh3 h GLN 36 Cb 0.97 -0.24 -0.01 0.00 0.30 0.00 0.00 27.48 28.49 1wh3 h GLN 36 CO -0.41 0.81 -0.40 0.82 -0.67 0.00 0.00 178.83 178.98 1wh3 h ILE 37 N 1.17 1.30 0.00 2.54 2.04 -0.80 -1.23 117.51 122.53 1wh3 h ILE 37 Ca 0.31 -1.49 -0.04 0.00 1.00 0.00 0.00 64.86 64.64 1wh3 h ILE 37 Cb -0.06 1.66 -0.01 0.00 -0.74 0.00 0.00 36.82 37.68 1wh3 h ILE 37 CO -0.06 0.45 -0.19 -0.08 0.00 0.00 0.00 178.15 178.27 1wh3 h GLU 38 N 0.20 0.00 0.00 2.37 4.81 -0.59 0.14 114.58 121.51 1wh3 h GLU 38 Ca 0.02 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.24 1wh3 h GLU 38 Cb 0.80 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.18 1wh3 h GLU 38 CO 0.06 0.19 -1.39 -0.25 -0.73 0.00 0.00 179.01 176.89 1wh3 n ASP 39 N -3.36 0.53 -0.11 1.04 8.00 -0.83 -2.19 116.55 119.64 1wh3 n ASP 39 Ca 0.00 0.21 -0.22 0.00 0.71 0.00 0.00 54.79 55.49 1wh3 n ASP 39 Cb 0.40 1.02 -0.11 0.00 -0.02 0.00 0.00 41.12 42.41 1wh3 n ASP 39 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1wh3 n GLN 40 N -2.53 0.56 -0.01 -1.24 1.13 -0.50 -4.61 117.38 110.18 1wh3 n GLN 40 Ca -0.02 0.55 -0.21 0.00 -1.94 0.00 0.00 57.00 55.37 1wh3 n GLN 40 Cb 0.57 -1.72 -0.14 0.00 0.11 0.00 0.00 30.24 29.06 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 -4.42 0.74 0.00 -1.09 1.13 0.45 -5.01 117.38 109.18 1wh3 n GLN 41 Ca -0.33 0.27 0.00 0.00 -1.94 0.00 0.00 57.00 54.99 1wh3 n GLN 41 Cb 0.69 -1.69 0.00 0.00 0.11 0.00 0.00 30.24 29.34 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 1.99 2.64 3.76 1.08 0.00 -0.93 -5.04 105.19 108.69 1wh3 n GLY 42 Ca -0.33 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.28 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 0.98 0.99 0.20 -1.26 -4.88 118.68 119.12 1wh3 s LEU 43 Ca 0.00 2.68 -0.12 0.00 0.69 0.00 0.00 54.13 57.37 1wh3 s LEU 43 Cb 0.00 -3.64 0.18 0.00 -0.43 0.00 0.00 46.19 42.30 1wh3 s LEU 43 CO 0.00 -0.62 1.09 -2.16 -0.29 0.00 0.00 176.35 174.38 1wh3 s PRO 44 N -1.13 0.59 0.12 0.98 0.04 -1.26 -3.81 135.00 130.53 1wh3 s PRO 44 Ca 0.54 0.58 0.11 0.00 0.04 0.00 0.00 61.00 62.27 1wh3 s PRO 44 Cb -0.41 -1.75 -0.14 0.00 0.04 0.00 0.00 34.50 32.25 1wh3 s PRO 44 CO 0.49 -2.64 1.14 0.87 0.04 0.00 0.00 177.00 176.90 1wh3 h LYS 45 N -1.83 0.00 0.00 4.56 1.57 -1.91 -2.81 116.57 116.16 1wh3 h LYS 45 Ca -0.53 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.25 1wh3 h LYS 45 Cb 1.32 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.63 1wh3 h LYS 45 CO 0.57 0.68 0.00 0.36 -0.57 0.00 0.00 179.45 180.49 1wh3 n LYS 46 N -3.20 0.45 -0.02 3.15 2.85 -1.26 -3.23 118.16 116.90 1wh3 n LYS 46 Ca -0.04 0.04 -0.04 0.00 -1.05 0.00 0.00 58.31 57.22 1wh3 n LYS 46 Cb 0.90 -1.50 -0.02 0.00 -0.65 0.00 0.00 35.03 33.76 1wh3 n LYS 46 CO 0.00 0.00 0.00 1.04 -0.05 0.00 0.00 177.40 178.39 1wh3 n GLN 47 N -1.09 0.11 -2.46 -1.58 1.13 -1.22 -4.80 117.38 107.47 1wh3 n GLN 47 Ca 0.12 0.03 -0.42 0.00 -1.94 0.00 0.00 57.00 54.79 1wh3 n GLN 47 Cb 0.09 -0.95 -0.03 0.00 0.11 0.00 0.00 30.24 29.46 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 -2.09 4.43 -0.14 -1.09 -2.07 -1.06 0.52 119.66 118.16 1wh3 s GLN 48 Ca -0.07 1.71 -0.00 0.00 -1.82 0.00 0.00 55.36 55.19 1wh3 s GLN 48 Cb 0.02 -3.40 0.03 0.00 -1.09 0.00 0.00 33.01 28.57 1wh3 s GLN 48 CO 0.10 -0.27 -0.11 -1.14 -1.32 0.00 0.00 175.29 172.56 1wh3 s GLN 49 N 1.26 1.89 -0.19 9.60 0.74 -0.11 -4.84 119.66 128.00 1wh3 s GLN 49 Ca 0.57 -0.43 -0.08 0.00 0.05 0.00 0.00 55.36 55.47 1wh3 s GLN 49 Cb -0.28 -1.87 -0.04 0.00 1.10 0.00 0.00 33.01 31.92 1wh3 s GLN 49 CO 0.28 -0.27 0.09 -0.51 -0.55 0.00 0.00 175.29 174.33 1wh3 s LEU 50 N 1.59 3.95 0.33 3.68 1.43 -1.26 -2.59 118.68 125.81 1wh3 s LEU 50 Ca 0.05 0.12 0.10 0.00 -1.03 0.00 0.00 54.13 53.37 1wh3 s LEU 50 Cb -0.13 -2.01 -0.06 0.00 0.03 0.00 0.00 46.19 44.02 1wh3 s LEU 50 CO -0.09 0.16 -0.09 -1.61 0.23 0.00 0.00 176.35 174.95 1wh3 s GLU 51 N 0.45 1.87 -0.15 1.70 2.02 -1.22 -3.21 118.70 120.15 1wh3 s GLU 51 Ca 0.05 -1.84 -0.07 0.00 0.02 0.00 0.00 54.97 53.13 1wh3 s GLU 51 Cb -0.12 -1.79 0.07 0.00 0.10 0.00 0.00 34.13 32.39 1wh3 s GLU 51 CO -0.00 0.19 0.35 0.12 0.02 0.00 0.00 175.26 175.93 1wh3 s PHE 52 N -2.56 -0.55 -1.34 1.61 5.36 -0.75 -3.82 117.98 115.92 1wh3 s PHE 52 Ca 0.32 1.17 0.00 0.00 -0.96 0.00 0.00 56.93 57.47 1wh3 s PHE 52 Cb 0.00 0.16 0.00 0.00 -0.34 0.00 0.00 43.02 42.84 1wh3 s PHE 52 CO 0.17 -0.36 0.00 1.04 -1.46 0.00 0.00 175.22 174.61 1wh3 n GLN 53 N 4.77 -1.84 -2.41 10.12 6.02 -1.26 -1.30 117.38 131.48 1wh3 n GLN 53 Ca -0.16 0.75 -0.01 0.00 -0.01 0.00 0.00 57.00 57.57 1wh3 n GLN 53 Cb 0.52 -5.26 0.00 0.00 1.02 0.00 0.00 30.24 26.53 1wh3 n GLN 53 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1wh3 n GLY 54 N -0.67 0.73 2.91 1.08 0.00 -1.26 -5.07 105.19 102.91 1wh3 n GLY 54 Ca -0.16 -0.58 -0.12 0.00 0.00 0.00 0.00 46.02 45.16 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 -4.77 0.06 -0.38 1.61 -2.07 -0.42 -5.12 119.66 108.57 1wh3 s GLN 55 Ca 0.02 0.01 -0.26 0.00 -1.82 0.00 0.00 55.36 53.31 1wh3 s GLN 55 Cb -0.01 0.02 0.02 0.00 -1.09 0.00 0.00 33.01 31.95 1wh3 s GLN 55 CO 0.04 -0.01 0.94 0.08 -1.32 0.00 0.00 175.29 175.02 1wh3 s VAL 56 N -0.07 4.55 0.16 3.63 1.01 -1.26 -1.81 120.40 126.61 1wh3 s VAL 56 Ca -0.01 1.17 -0.29 0.00 0.00 0.00 0.00 61.98 62.86 1wh3 s VAL 56 Cb -0.01 -4.36 -0.07 0.00 0.00 0.00 0.00 36.38 31.94 1wh3 s VAL 56 CO 0.00 -0.58 0.90 -0.76 0.00 0.00 0.00 175.10 174.66 1wh3 s LEU 57 N 3.55 4.57 0.36 3.92 1.43 -1.20 -5.03 118.68 126.28 1wh3 s LEU 57 Ca 0.39 1.79 -0.09 0.00 -1.03 0.00 0.00 54.13 55.19 1wh3 s LEU 57 Cb -0.12 -3.51 -0.06 0.00 0.03 0.00 0.00 46.19 42.53 1wh3 s LEU 57 CO 0.20 0.07 0.70 -1.10 0.23 0.00 0.00 176.35 176.45 1wh3 s GLN 58 N -0.64 3.75 0.06 1.70 -1.52 -1.26 -4.84 119.66 116.90 1wh3 s GLN 58 Ca 0.42 0.34 -0.13 0.00 -1.95 0.00 0.00 55.36 54.04 1wh3 s GLN 58 Cb -0.24 -2.47 -0.29 0.00 -0.22 0.00 0.00 33.01 29.79 1wh3 s GLN 58 CO 0.29 0.05 1.10 -0.44 -0.25 0.00 0.00 175.29 176.05 1wh3 h ASP 59 N 1.46 0.79 0.55 5.90 5.19 -1.97 -3.28 116.42 125.06 1wh3 h ASP 59 Ca -0.47 -0.76 -0.14 0.00 -0.62 0.00 0.00 57.03 55.05 1wh3 h ASP 59 Cb 1.19 -0.25 -0.02 0.00 0.18 0.00 0.00 39.33 40.43 1wh3 h ASP 59 CO 0.65 1.57 -0.62 4.11 -3.12 0.00 0.00 179.24 181.83 1wh3 h TRP 60 N 0.22 0.08 -4.11 4.55 0.09 -1.96 -1.15 115.95 113.67 1wh3 h TRP 60 Ca -0.19 -0.03 -0.50 0.00 0.09 0.00 0.00 58.89 58.26 1wh3 h TRP 60 Cb 1.95 -0.01 0.17 0.00 0.08 0.00 0.00 29.16 31.35 1wh3 h TRP 60 CO 0.11 0.67 0.23 -0.51 0.09 0.00 0.00 178.44 179.02 1wh3 s LEU 61 N -7.69 2.50 0.54 0.11 1.43 -1.24 -4.70 118.68 109.63 1wh3 s LEU 61 Ca -0.02 1.85 0.04 0.00 -1.03 0.00 0.00 54.13 54.97 1wh3 s LEU 61 Cb 0.12 -4.26 0.04 0.00 0.03 0.00 0.00 46.19 42.13 1wh3 s LEU 61 CO 0.77 -2.86 0.74 -0.83 0.23 0.00 0.00 176.35 174.40 1wh3 s GLY 62 N -3.01 1.85 -0.03 -3.19 0.00 -1.26 -0.55 107.32 101.12 1wh3 s GLY 62 Ca 0.65 -1.56 -0.26 0.00 0.00 0.00 0.00 44.72 43.55 1wh3 s GLY 62 CO 0.58 -1.26 1.19 1.41 0.00 0.00 0.00 173.10 175.02 1wh3 h LEU 63 N 0.18 -0.04 -1.50 0.66 4.07 -1.62 -3.21 115.31 113.85 1wh3 h LEU 63 Ca -0.39 -0.49 -0.05 0.00 0.08 0.00 0.00 57.88 57.02 1wh3 h LEU 63 Cb 1.29 0.01 -0.01 0.00 1.08 0.00 0.00 40.66 43.03 1wh3 h LEU 63 CO 0.47 0.49 -0.25 1.23 -1.08 0.00 0.00 178.44 179.30 1wh3 h GLY 64 N -0.58 0.00 -0.44 0.83 0.00 -1.86 -2.95 103.07 98.07 1wh3 h GLY 64 Ca -0.00 0.00 0.31 0.00 0.00 0.00 0.00 47.33 47.64 1wh3 h GLY 64 CO 0.01 0.00 0.64 -2.22 0.00 0.00 0.00 176.54 174.97 1wh3 h ILE 65 N 0.00 0.38 0.14 2.60 1.08 -1.88 -0.73 117.51 119.09 1wh3 h ILE 65 Ca -0.00 -0.12 -0.34 0.00 -0.39 0.00 0.00 64.86 64.00 1wh3 h ILE 65 Cb 0.51 -0.02 -0.01 0.00 -3.07 0.00 0.00 36.82 34.24 1wh3 h ILE 65 CO 0.03 0.07 -1.79 1.88 -0.69 0.00 0.00 178.15 177.65 1wh3 h TYR 66 N 0.36 0.52 0.00 1.37 0.05 -1.66 -3.49 116.97 114.12 1wh3 h TYR 66 Ca 0.70 -0.38 0.00 0.00 0.05 0.00 0.00 58.73 59.10 1wh3 h TYR 66 Cb 1.68 -0.02 0.00 0.00 1.01 0.00 0.00 36.73 39.40 1wh3 h TYR 66 CO -0.01 1.70 0.00 0.41 -1.05 0.00 0.00 178.16 179.22 1wh3 n GLY 67 N 1.88 1.63 3.77 3.88 0.00 -0.28 -5.11 105.19 110.95 1wh3 n GLY 67 Ca -0.29 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 3.60 0.52 -0.61 1.01 -1.21 -5.04 121.20 117.47 1wh3 s ILE 68 Ca 0.00 1.44 0.02 0.00 0.00 0.00 0.00 60.65 62.11 1wh3 s ILE 68 Cb 0.00 -3.85 0.02 0.00 0.01 0.00 0.00 42.46 38.63 1wh3 s ILE 68 CO 0.00 0.22 0.14 0.00 0.00 0.00 0.00 174.94 175.30 1wh3 n GLN 69 N 0.67 0.74 -2.85 2.79 0.00 -1.26 -4.79 117.38 112.68 1wh3 n GLN 69 Ca 0.01 -3.59 -0.33 0.00 0.00 0.00 0.00 57.00 53.09 1wh3 n GLN 69 Cb 0.47 0.77 -0.07 0.00 0.00 0.00 0.00 30.24 31.41 1wh3 n GLN 69 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.06 177.22 1wh3 s ASP 70 N -3.93 6.89 -0.67 2.61 -4.77 -1.26 -3.83 116.67 111.72 1wh3 s ASP 70 Ca 0.11 1.61 0.00 0.00 -3.30 0.00 0.00 52.55 50.97 1wh3 s ASP 70 Cb -0.01 -2.51 0.00 0.00 -1.09 0.00 0.00 42.92 39.31 1wh3 s ASP 70 CO 0.07 -0.35 0.00 -1.20 0.70 0.00 0.00 175.17 174.39 1wh3 n SER 71 N -0.65 -2.91 -4.60 2.11 7.64 -0.28 -4.99 113.62 109.94 1wh3 n SER 71 Ca 0.06 0.01 -0.25 0.00 1.01 0.00 0.00 58.87 59.71 1wh3 n SER 71 Cb 0.54 -2.11 0.12 0.00 -1.01 0.00 0.00 64.21 61.75 1wh3 n SER 71 CO 0.00 0.00 0.00 1.51 -3.01 0.00 0.00 175.04 173.54 1wh3 s ASP 72 N -2.69 4.17 -0.18 6.43 -4.77 -1.25 -4.90 116.67 113.49 1wh3 s ASP 72 Ca 0.00 -0.16 -0.03 0.00 -3.30 0.00 0.00 52.55 49.06 1wh3 s ASP 72 Cb 0.00 -0.20 0.06 0.00 -1.09 0.00 0.00 42.92 41.69 1wh3 s ASP 72 CO 0.00 -1.99 0.03 -0.89 0.70 0.00 0.00 175.17 173.02 1wh3 s THR 73 N -3.28 0.51 -0.23 2.11 2.01 -1.26 -0.98 115.64 114.52 1wh3 s THR 73 Ca 0.67 -0.47 -0.10 0.00 0.31 0.00 0.00 61.69 62.10 1wh3 s THR 73 Cb -0.06 -0.97 -0.05 0.00 0.01 0.00 0.00 72.50 71.43 1wh3 s THR 73 CO 0.46 -0.15 0.14 -0.76 -0.69 0.00 0.00 174.62 173.63 1wh3 s LEU 74 N 1.87 4.09 0.11 4.42 1.43 0.12 -4.94 118.68 125.78 1wh3 s LEU 74 Ca -0.00 0.12 -0.30 0.00 -1.03 0.00 0.00 54.13 52.92 1wh3 s LEU 74 Cb -0.16 -2.09 -0.06 0.00 0.03 0.00 0.00 46.19 43.91 1wh3 s LEU 74 CO -0.08 0.09 0.98 -0.63 0.23 0.00 0.00 176.35 176.95 1wh3 s ILE 75 N 0.90 4.43 -0.21 -0.59 -1.09 -1.25 0.10 121.20 123.50 1wh3 s ILE 75 Ca 0.07 2.01 -0.05 0.00 -2.23 0.00 0.00 60.65 60.45 1wh3 s ILE 75 Cb -0.13 -4.29 -0.03 0.00 -1.58 0.00 0.00 42.46 36.44 1wh3 s ILE 75 CO 0.03 0.30 0.01 -0.22 -1.23 0.00 0.00 174.94 173.83 1wh3 s LEU 76 N 0.01 3.30 -0.10 2.97 2.96 0.34 -3.38 118.68 124.78 1wh3 s LEU 76 Ca 0.48 -0.19 -0.05 0.00 -0.22 0.00 0.00 54.13 54.14 1wh3 s LEU 76 Cb -0.24 -1.84 0.04 0.00 0.50 0.00 0.00 46.19 44.65 1wh3 s LEU 76 CO 0.30 0.05 0.23 -0.44 -1.32 0.00 0.00 176.35 175.17 1wh3 s SER 77 N 1.07 -0.24 0.52 3.68 0.01 -1.07 -3.60 113.70 114.07 1wh3 s SER 77 Ca 0.02 0.48 -0.20 0.00 1.31 0.00 0.00 55.95 57.57 1wh3 s SER 77 Cb -0.14 0.37 -0.07 0.00 0.21 0.00 0.00 66.02 66.39 1wh3 s SER 77 CO 0.02 -0.16 1.09 -0.54 0.41 0.00 0.00 173.24 174.06 1wh3 s LYS 78 N 1.20 3.54 0.40 12.44 1.02 -1.26 -0.94 119.74 136.15 1wh3 s LYS 78 Ca -0.09 1.52 -0.25 0.00 0.02 0.00 0.00 55.97 57.16 1wh3 s LYS 78 Cb -0.10 -2.05 -0.09 0.00 -0.52 0.00 0.00 37.83 35.07 1wh3 s LYS 78 CO -0.08 -0.67 1.17 0.15 -0.92 0.00 0.00 175.35 175.00 1wh3 s LYS 79 N -3.25 4.07 0.18 1.68 1.02 0.18 -4.89 119.74 118.74 1wh3 s LYS 79 Ca 0.70 1.85 -0.31 0.00 0.02 0.00 0.00 55.97 58.24 1wh3 s LYS 79 Cb -0.21 -2.70 -0.09 0.00 -0.52 0.00 0.00 37.83 34.31 1wh3 s LYS 79 CO 0.24 -0.31 1.40 0.21 -0.92 0.00 0.00 175.35 175.98 1wh3 s LYS 80 N -2.27 4.31 0.16 1.68 2.20 -1.26 -4.70 119.74 119.86 1wh3 s LYS 80 Ca 0.57 2.17 0.00 0.00 -0.36 0.00 0.00 55.97 58.34 1wh3 s LYS 80 Cb -0.31 -3.18 0.00 0.00 -1.51 0.00 0.00 37.83 32.83 1wh3 s LYS 80 CO 0.39 -0.40 0.00 0.41 -0.36 0.00 0.00 175.35 175.39 1wh3 n GLY 81 N 2.88 -3.81 0.21 5.54 0.00 -1.26 -5.02 105.19 103.73 1wh3 n GLY 81 Ca 0.09 -0.86 -0.09 0.00 0.00 0.00 0.00 46.02 45.16 1wh3 n GLY 81 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1wh3 n SER 82 N -0.45 1.83 0.00 1.61 3.41 -1.26 -5.13 113.62 113.63 1wh3 n SER 82 Ca 0.00 0.31 0.00 0.00 -0.26 0.00 0.00 58.87 58.92 1wh3 n SER 82 Cb 0.00 -0.69 0.00 0.00 -0.26 0.00 0.00 64.21 63.26 1wh3 n SER 82 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wh3 n GLY 83 N 1.71 -0.36 3.77 5.00 0.00 -1.26 -5.03 105.19 109.02 1wh3 n GLY 83 Ca -0.14 -2.14 -0.35 0.00 0.00 0.00 0.00 46.02 43.39 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 0.00 3.34 -0.03 1.61 0.04 -1.26 -5.00 135.00 133.70 1wh3 s PRO 84 Ca 0.00 1.60 -0.16 0.00 0.04 0.00 0.00 61.00 62.49 1wh3 s PRO 84 Cb 0.00 -2.00 -0.09 0.00 0.04 0.00 0.00 34.50 32.45 1wh3 s PRO 84 CO 0.00 -0.86 0.66 0.77 0.04 0.00 0.00 177.00 177.62 1wh3 h SER 85 N 1.16 -0.48 -4.65 6.66 0.02 -2.08 -3.48 113.55 110.71 1wh3 h SER 85 Ca -0.50 0.02 -0.40 0.00 -0.84 0.00 0.00 61.79 60.06 1wh3 h SER 85 Cb 1.26 0.12 -0.14 0.00 0.14 0.00 0.00 62.40 63.79 1wh3 h SER 85 CO 0.57 -0.06 -0.57 -0.44 -1.14 0.00 0.00 176.83 175.19 1wh3 s SER 86 N -4.84 1.49 0.00 3.07 0.01 -1.26 -5.29 113.70 106.89 1wh3 s SER 86 Ca -0.08 -1.52 0.00 0.00 1.31 0.00 0.00 55.95 55.65 1wh3 s SER 86 Cb 0.01 0.34 0.00 0.00 0.21 0.00 0.00 66.02 66.58 1wh3 s SER 86 CO 0.25 -0.86 0.00 0.61 0.41 0.00 0.00 173.24 173.65