#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 4.91 -0.10 1.61 0.01 -1.26 -5.07 113.70 113.80 1wh3 s SER 2 Ca 0.00 1.43 0.01 0.00 1.31 0.00 0.00 55.95 58.70 1wh3 s SER 2 Cb 0.00 -2.23 0.02 0.00 0.21 0.00 0.00 66.02 64.01 1wh3 s SER 2 CO 0.00 -1.72 -0.12 -0.94 0.41 0.00 0.00 173.24 170.88 1wh3 s SER 3 N -3.87 2.20 0.00 2.44 1.04 -1.26 -5.05 113.70 109.20 1wh3 s SER 3 Ca 0.59 -0.36 0.00 0.00 0.48 0.00 0.00 55.95 56.67 1wh3 s SER 3 Cb -0.14 -0.94 0.00 0.00 0.10 0.00 0.00 66.02 65.04 1wh3 s SER 3 CO 0.54 -0.04 0.00 0.61 0.98 0.00 0.00 173.24 175.34 1wh3 n GLY 4 N 4.45 1.80 2.71 7.32 0.00 -1.26 -4.89 105.19 115.32 1wh3 n GLY 4 Ca -0.17 -1.43 -0.33 0.00 0.00 0.00 0.00 46.02 44.08 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 0.26 -4.30 1.61 3.41 -1.26 -4.81 113.62 108.53 1wh3 n SER 5 Ca 0.00 0.18 -0.45 0.00 -0.26 0.00 0.00 58.87 58.33 1wh3 n SER 5 Cb 0.00 -0.72 -0.03 0.00 -0.26 0.00 0.00 64.21 63.21 1wh3 n SER 5 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1wh3 s SER 6 N 6.79 6.62 0.00 4.04 1.04 -1.26 -4.94 113.70 125.99 1wh3 s SER 6 Ca 1.05 -2.82 0.00 0.00 0.48 0.00 0.00 55.95 54.66 1wh3 s SER 6 Cb -1.00 -2.16 0.00 0.00 0.10 0.00 0.00 66.02 62.96 1wh3 s SER 6 CO 0.39 -0.51 0.00 0.61 0.98 0.00 0.00 173.24 174.71 1wh3 n GLY 7 N 3.75 0.10 3.90 7.32 0.00 -1.26 -2.54 105.19 116.45 1wh3 n GLY 7 Ca 0.14 -1.88 -0.30 0.00 0.00 0.00 0.00 46.02 43.98 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 5.04 -0.28 -0.61 -4.36 -0.58 -4.79 121.20 115.62 1wh3 s ILE 8 Ca 0.00 0.11 -0.09 0.00 -0.26 0.00 0.00 60.65 60.41 1wh3 s ILE 8 Cb 0.00 -3.69 -0.03 0.00 1.25 0.00 0.00 42.46 39.99 1wh3 s ILE 8 CO 0.00 -0.20 0.14 -1.58 0.24 0.00 0.00 174.94 173.54 1wh3 s GLN 9 N -3.23 3.68 0.10 0.37 0.74 -1.26 -1.81 119.66 118.24 1wh3 s GLN 9 Ca 0.44 -0.48 0.07 0.00 0.05 0.00 0.00 55.36 55.44 1wh3 s GLN 9 Cb -0.11 -3.51 -0.04 0.00 1.10 0.00 0.00 33.01 30.45 1wh3 s GLN 9 CO 0.27 -0.25 -0.10 0.14 -0.55 0.00 0.00 175.29 174.80 1wh3 s VAL 10 N 1.67 3.34 -0.39 1.34 -7.23 -0.53 -0.94 120.40 117.67 1wh3 s VAL 10 Ca 0.06 -1.28 -0.12 0.00 -1.81 0.00 0.00 61.98 58.83 1wh3 s VAL 10 Cb -0.16 -2.56 0.02 0.00 0.56 0.00 0.00 36.38 34.25 1wh3 s VAL 10 CO 0.07 0.12 0.24 -0.36 -0.31 0.00 0.00 175.10 174.85 1wh3 s PHE 11 N -1.21 3.24 -0.56 2.82 0.08 -0.32 -1.54 117.98 120.50 1wh3 s PHE 11 Ca 0.21 -0.82 -0.21 0.00 0.12 0.00 0.00 56.93 56.23 1wh3 s PHE 11 Cb -0.11 -2.49 0.06 0.00 -0.57 0.00 0.00 43.02 39.91 1wh3 s PHE 11 CO 0.13 -0.62 0.79 0.08 -0.10 0.00 0.00 175.22 175.50 1wh3 s VAL 12 N 1.60 4.63 -0.45 -0.44 1.01 0.18 -0.28 120.40 126.65 1wh3 s VAL 12 Ca 0.03 -0.31 -0.28 0.00 0.00 0.00 0.00 61.98 61.42 1wh3 s VAL 12 Cb -0.19 -4.46 0.03 0.00 0.00 0.00 0.00 36.38 31.75 1wh3 s VAL 12 CO 0.08 -1.05 1.07 -0.75 0.00 0.00 0.00 175.10 174.44 1wh3 s LYS 13 N 3.27 3.72 0.68 2.72 2.20 0.84 -0.41 119.74 132.77 1wh3 s LYS 13 Ca 0.20 0.53 -0.14 0.00 -0.36 0.00 0.00 55.97 56.20 1wh3 s LYS 13 Cb -0.17 -3.89 0.01 0.00 -1.51 0.00 0.00 37.83 32.27 1wh3 s LYS 13 CO 0.13 -1.27 1.10 0.54 -0.36 0.00 0.00 175.35 175.49 1wh3 s ASN 14 N 2.29 5.07 0.15 1.43 2.20 -1.25 -0.44 114.94 124.39 1wh3 s ASN 14 Ca 0.44 1.92 -0.10 0.00 -0.94 0.00 0.00 52.86 54.19 1wh3 s ASN 14 Cb -0.09 -2.54 -0.02 0.00 -2.00 0.00 0.00 41.25 36.61 1wh3 s ASN 14 CO 0.28 -1.65 1.49 1.55 -2.94 0.00 0.00 177.10 175.82 1wh3 h PRO 15 N -0.21 0.91 -0.38 3.55 0.13 -1.82 -3.22 132.00 130.97 1wh3 h PRO 15 Ca -0.46 -0.48 -0.01 0.00 -0.87 0.00 0.00 66.00 64.18 1wh3 h PRO 15 Cb 1.24 0.02 -0.02 0.00 0.13 0.00 0.00 31.00 32.37 1wh3 h PRO 15 CO 0.54 1.13 0.19 0.38 -0.23 0.00 0.00 178.00 180.01 1wh3 h ASP 16 N 0.74 0.49 0.00 1.44 2.03 -1.93 -3.48 116.42 115.71 1wh3 h ASP 16 Ca 0.06 -0.12 0.00 0.00 -0.73 0.00 0.00 57.03 56.24 1wh3 h ASP 16 Cb 0.98 -0.12 0.00 0.00 -0.83 0.00 0.00 39.33 39.35 1wh3 h ASP 16 CO 0.09 0.46 0.00 0.61 -1.03 0.00 0.00 179.24 179.38 1wh3 n GLY 17 N -0.91 3.45 0.00 7.15 0.00 -1.22 -5.18 105.19 108.49 1wh3 n GLY 17 Ca -0.00 -0.26 0.00 0.00 0.00 0.00 0.00 46.02 45.76 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 0.82 3.20 -0.02 0.00 -1.26 -4.85 105.19 103.08 1wh3 n GLY 18 Ca 0.00 -1.84 0.04 0.00 0.00 0.00 0.00 46.02 44.23 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 -0.33 0.36 1.61 1.04 -1.26 -3.85 113.70 107.27 1wh3 s SER 19 Ca 0.00 0.30 0.01 0.00 0.48 0.00 0.00 55.95 56.74 1wh3 s SER 19 Cb 0.00 1.32 -0.03 0.00 0.10 0.00 0.00 66.02 67.41 1wh3 s SER 19 CO 0.00 -0.06 0.56 -0.31 0.98 0.00 0.00 173.24 174.40 1wh3 s TYR 20 N 2.66 3.43 -0.24 5.02 1.51 0.46 -4.84 117.35 125.34 1wh3 s TYR 20 Ca -0.02 0.27 0.02 0.00 -1.01 0.00 0.00 57.07 56.33 1wh3 s TYR 20 Cb -0.07 -1.96 0.05 0.00 -0.11 0.00 0.00 41.96 39.88 1wh3 s TYR 20 CO -0.13 0.05 -0.11 0.00 -1.11 0.00 0.00 175.55 174.25 1wh3 s ALA 21 N -2.33 2.32 0.21 3.71 0.00 -1.26 0.48 121.76 124.88 1wh3 s ALA 21 Ca 0.41 -1.53 0.08 0.00 0.00 0.00 0.00 51.96 50.92 1wh3 s ALA 21 Cb -0.10 -1.46 -0.04 0.00 0.00 0.00 0.00 23.12 21.52 1wh3 s ALA 21 CO 0.36 -1.05 0.02 0.71 0.00 0.00 0.00 175.76 175.80 1wh3 s TYR 22 N 1.23 2.84 -0.16 0.00 1.51 -0.59 -4.95 117.35 117.24 1wh3 s TYR 22 Ca -0.06 -0.15 0.01 0.00 -1.01 0.00 0.00 57.07 55.87 1wh3 s TYR 22 Cb -0.18 -1.34 0.02 0.00 -0.11 0.00 0.00 41.96 40.35 1wh3 s TYR 22 CO -0.07 0.54 -0.20 0.00 -1.11 0.00 0.00 175.55 174.72 1wh3 s ALA 23 N -1.92 2.24 -0.13 3.71 0.00 -1.26 -1.45 121.76 122.95 1wh3 s ALA 23 Ca 0.29 -1.14 -0.14 0.00 0.00 0.00 0.00 51.96 50.98 1wh3 s ALA 23 Cb -0.08 -1.10 0.04 0.00 0.00 0.00 0.00 23.12 21.97 1wh3 s ALA 23 CO 0.20 -0.25 0.38 -1.50 0.00 0.00 0.00 175.76 174.58 1wh3 s ILE 24 N 1.16 0.01 0.46 0.00 2.07 -0.75 -4.61 121.20 119.54 1wh3 s ILE 24 Ca 0.01 -0.06 -0.24 0.00 -1.41 0.00 0.00 60.65 58.95 1wh3 s ILE 24 Cb -0.14 -0.55 -0.08 0.00 0.13 0.00 0.00 42.46 41.83 1wh3 s ILE 24 CO -0.09 -0.03 1.35 0.20 -1.91 0.00 0.00 174.94 174.45 1wh3 s ASN 25 N -0.01 5.91 0.34 4.50 0.01 -1.05 -1.52 114.94 123.11 1wh3 s ASN 25 Ca -0.02 2.74 0.26 0.00 -0.71 0.00 0.00 52.86 55.14 1wh3 s ASN 25 Cb -0.03 -2.64 1.10 0.00 0.41 0.00 0.00 41.25 40.09 1wh3 s ASN 25 CO 0.01 -1.14 1.79 1.55 -1.51 0.00 0.00 177.10 177.80 1wh3 h PRO 26 N 2.22 0.00 0.00 -0.60 0.13 -1.93 -2.73 132.00 129.08 1wh3 h PRO 26 Ca -0.50 0.00 -0.21 0.00 -0.87 0.00 0.00 66.00 64.42 1wh3 h PRO 26 Cb 1.27 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.36 1wh3 h PRO 26 CO 0.61 0.00 -1.42 -0.97 -0.23 0.00 0.00 178.00 175.99 1wh3 h ASN 27 N 0.00 0.00 -4.28 1.44 -1.24 -1.97 -2.96 115.58 106.57 1wh3 h ASN 27 Ca 0.00 0.00 -0.52 0.00 0.71 0.00 0.00 56.30 56.49 1wh3 h ASN 27 Cb 0.39 0.00 0.16 0.00 0.73 0.00 0.00 38.32 39.60 1wh3 h ASN 27 CO 0.00 0.75 0.29 -0.44 -1.29 0.00 0.00 177.43 176.74 1wh3 s SER 28 N -6.01 3.83 0.49 1.15 0.01 -1.03 -4.75 113.70 107.39 1wh3 s SER 28 Ca -0.03 2.04 -0.20 0.00 1.31 0.00 0.00 55.95 59.08 1wh3 s SER 28 Cb 0.08 -2.55 -0.08 0.00 0.21 0.00 0.00 66.02 63.68 1wh3 s SER 28 CO 0.81 -2.49 1.03 -0.36 0.41 0.00 0.00 173.24 172.64 1wh3 s PHE 29 N -2.68 3.03 0.30 2.43 0.08 -1.26 -3.31 117.98 116.57 1wh3 s PHE 29 Ca 0.65 1.57 0.06 0.00 0.12 0.00 0.00 56.93 59.33 1wh3 s PHE 29 Cb -0.21 -3.04 0.78 0.00 -0.57 0.00 0.00 43.02 39.99 1wh3 s PHE 29 CO 0.55 -0.81 1.72 0.82 -0.10 0.00 0.00 175.22 177.40 1wh3 h ILE 30 N 1.44 0.52 -0.60 0.64 1.08 -1.17 -0.29 117.51 119.14 1wh3 h ILE 30 Ca -0.49 -0.17 0.12 0.00 -0.39 0.00 0.00 64.86 63.93 1wh3 h ILE 30 Cb 1.22 -0.02 -0.11 0.00 -3.07 0.00 0.00 36.82 34.83 1wh3 h ILE 30 CO 0.59 0.09 -0.11 0.25 -0.69 0.00 0.00 178.15 178.28 1wh3 h LEU 31 N 0.50 -0.49 -1.34 1.44 5.85 -1.33 0.11 115.31 120.04 1wh3 h LEU 31 Ca 0.59 0.17 0.37 0.00 0.84 0.00 0.00 57.88 59.86 1wh3 h LEU 31 Cb 1.10 0.35 -0.12 0.00 0.37 0.00 0.00 40.66 42.36 1wh3 h LEU 31 CO -0.49 -0.18 0.76 1.23 -0.34 0.00 0.00 178.44 179.42 1wh3 h GLY 32 N 0.03 1.38 0.36 3.75 0.00 -1.30 0.12 103.07 107.40 1wh3 h GLY 32 Ca 0.30 -0.15 -0.00 0.00 0.00 0.00 0.00 47.33 47.47 1wh3 h GLY 32 CO -0.60 -0.35 -0.01 -2.00 0.00 0.00 0.00 176.54 173.58 1wh3 h LEU 33 N 0.19 -0.03 0.26 3.11 5.85 -0.88 -3.28 115.31 120.53 1wh3 h LEU 33 Ca 0.75 -0.59 0.01 0.00 0.84 0.00 0.00 57.88 58.88 1wh3 h LEU 33 Cb 2.17 0.01 -0.03 0.00 0.37 0.00 0.00 40.66 43.17 1wh3 h LEU 33 CO -0.41 0.59 -0.36 0.11 -0.34 0.00 0.00 178.44 178.03 1wh3 h LYS 34 N -0.68 -0.66 -0.86 1.25 6.56 -0.59 -2.44 116.57 119.14 1wh3 h LYS 34 Ca -0.00 0.05 0.20 0.00 -1.06 0.00 0.00 60.65 59.84 1wh3 h LYS 34 Cb 0.62 0.15 -0.16 0.00 -0.57 0.00 0.00 32.23 32.27 1wh3 h LYS 34 CO 0.01 -0.44 -0.10 0.94 -2.06 0.00 0.00 179.45 177.80 1wh3 n GLN 35 N -5.46 -0.07 -0.27 3.15 -0.06 -0.01 0.19 117.38 114.86 1wh3 n GLN 35 Ca -0.09 1.31 0.02 0.00 -2.00 0.00 0.00 57.00 56.24 1wh3 n GLN 35 Cb 0.36 -2.02 0.15 0.00 -4.06 0.00 0.00 30.24 24.67 1wh3 n GLN 35 CO 0.00 0.00 0.00 1.96 -0.20 0.00 0.00 177.06 178.82 1wh3 h GLN 36 N 0.00 0.69 -0.73 3.69 4.20 -1.49 0.23 115.11 121.70 1wh3 h GLN 36 Ca 0.47 -0.04 -0.06 0.00 0.06 0.00 0.00 58.65 59.07 1wh3 h GLN 36 Cb 0.85 -0.16 -0.03 0.00 0.30 0.00 0.00 27.48 28.44 1wh3 h GLN 36 CO -0.84 0.46 0.21 0.82 -0.67 0.00 0.00 178.83 178.81 1wh3 h ILE 37 N 0.71 1.26 -0.01 2.54 2.04 0.21 0.54 117.51 124.80 1wh3 h ILE 37 Ca 0.37 -0.92 -0.10 0.00 1.00 0.00 0.00 64.86 65.21 1wh3 h ILE 37 Cb 0.34 0.47 -0.01 0.00 -0.74 0.00 0.00 36.82 36.87 1wh3 h ILE 37 CO -0.24 0.36 -0.45 -0.08 0.00 0.00 0.00 178.15 177.74 1wh3 h GLU 38 N 1.08 0.03 0.00 2.37 4.81 -0.21 0.31 114.58 122.97 1wh3 h GLU 38 Ca 0.23 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.45 1wh3 h GLU 38 Cb 0.32 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.70 1wh3 h GLU 38 CO -0.01 0.47 -0.43 -0.44 -0.73 0.00 0.00 179.01 177.88 1wh3 h ASP 39 N 0.02 0.00 0.00 1.04 5.19 -0.54 -1.93 116.42 120.19 1wh3 h ASP 39 Ca -0.00 -0.03 0.00 0.00 -0.62 0.00 0.00 57.03 56.38 1wh3 h ASP 39 Cb 0.80 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.31 1wh3 h ASP 39 CO 0.06 0.01 -0.61 0.00 -3.12 0.00 0.00 179.24 175.58 1wh3 n GLN 40 N -2.75 0.40 0.07 3.56 1.13 0.14 -4.61 117.38 115.33 1wh3 n GLN 40 Ca 0.03 0.32 -0.10 0.00 -1.94 0.00 0.00 57.00 55.30 1wh3 n GLN 40 Cb 0.52 -1.38 -0.01 0.00 0.11 0.00 0.00 30.24 29.47 1wh3 n GLN 40 CO 0.00 0.00 0.00 1.96 -1.44 0.00 0.00 177.06 177.58 1wh3 h GLN 41 N -0.81 0.30 0.00 -1.09 4.20 -0.59 -3.48 115.11 113.65 1wh3 h GLN 41 Ca 0.00 -0.31 0.00 0.00 0.06 0.00 0.00 58.65 58.40 1wh3 h GLN 41 Cb 0.61 0.09 0.00 0.00 0.30 0.00 0.00 27.48 28.48 1wh3 h GLN 41 CO 0.00 1.01 0.00 0.41 -0.67 0.00 0.00 178.83 179.58 1wh3 n GLY 42 N 0.85 0.67 3.78 3.46 0.00 -0.73 -5.03 105.19 108.19 1wh3 n GLY 42 Ca -0.05 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.58 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 4.57 0.60 0.99 0.20 -1.25 -4.96 118.68 118.83 1wh3 s LEU 43 Ca 0.00 1.58 -0.17 0.00 0.69 0.00 0.00 54.13 56.22 1wh3 s LEU 43 Cb 0.00 -3.24 -0.03 0.00 -0.43 0.00 0.00 46.19 42.49 1wh3 s LEU 43 CO 0.00 0.19 1.12 -2.16 -0.29 0.00 0.00 176.35 175.21 1wh3 s PRO 44 N -0.98 3.09 0.23 0.98 0.04 -1.26 -3.88 135.00 133.22 1wh3 s PRO 44 Ca 0.35 1.51 0.02 0.00 0.04 0.00 0.00 61.00 62.92 1wh3 s PRO 44 Cb -0.22 -1.98 0.23 0.00 0.04 0.00 0.00 34.50 32.57 1wh3 s PRO 44 CO 0.25 -1.04 1.56 0.87 0.04 0.00 0.00 177.00 178.68 1wh3 h LYS 45 N 0.65 0.34 0.00 4.56 1.57 -1.95 -2.37 116.57 119.37 1wh3 h LYS 45 Ca -0.48 -0.21 0.00 0.00 -1.87 0.00 0.00 60.65 58.08 1wh3 h LYS 45 Cb 1.25 0.03 0.00 0.00 0.08 0.00 0.00 32.23 33.59 1wh3 h LYS 45 CO 0.56 0.81 0.00 0.36 -0.57 0.00 0.00 179.45 180.60 1wh3 n LYS 46 N -3.92 0.03 -0.09 3.15 2.85 -1.26 -2.87 118.16 116.05 1wh3 n LYS 46 Ca -0.02 0.35 -0.18 0.00 -1.05 0.00 0.00 58.31 57.40 1wh3 n LYS 46 Cb 0.59 -1.50 -0.06 0.00 -0.65 0.00 0.00 35.03 33.41 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 -1.42 0.37 -2.33 -1.58 6.02 -1.03 -4.71 117.38 112.70 1wh3 n GLN 47 Ca 0.02 0.16 -0.38 0.00 -0.01 0.00 0.00 57.00 56.79 1wh3 n GLN 47 Cb 0.05 -1.12 -0.02 0.00 1.02 0.00 0.00 30.24 30.17 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 -2.34 4.12 -0.16 -1.09 -2.07 -0.92 0.64 119.66 117.84 1wh3 s GLN 48 Ca -0.24 1.81 -0.04 0.00 -1.82 0.00 0.00 55.36 55.06 1wh3 s GLN 48 Cb 0.09 -2.71 0.08 0.00 -1.09 0.00 0.00 33.01 29.38 1wh3 s GLN 48 CO 0.31 -0.25 0.22 -1.14 -1.32 0.00 0.00 175.29 173.11 1wh3 s GLN 49 N -2.25 0.15 -0.09 9.60 0.74 -0.36 -4.83 119.66 122.62 1wh3 s GLN 49 Ca 0.56 0.45 -0.22 0.00 0.05 0.00 0.00 55.36 56.19 1wh3 s GLN 49 Cb -0.30 -0.65 -0.04 0.00 1.10 0.00 0.00 33.01 33.13 1wh3 s GLN 49 CO 0.38 -0.47 0.66 -0.51 -0.55 0.00 0.00 175.29 174.79 1wh3 s LEU 50 N 2.35 4.30 0.30 3.68 1.43 -1.26 -3.35 118.68 126.13 1wh3 s LEU 50 Ca 0.05 1.10 0.11 0.00 -1.03 0.00 0.00 54.13 54.35 1wh3 s LEU 50 Cb -0.14 -3.00 -0.05 0.00 0.03 0.00 0.00 46.19 43.03 1wh3 s LEU 50 CO -0.10 -0.11 -0.13 -1.61 0.23 0.00 0.00 176.35 174.63 1wh3 s GLU 51 N 0.86 1.82 -0.15 1.70 8.01 -1.11 -2.21 118.70 127.63 1wh3 s GLU 51 Ca 0.35 -1.77 -0.08 0.00 0.01 0.00 0.00 54.97 53.48 1wh3 s GLU 51 Cb -0.17 -1.81 0.05 0.00 -4.31 0.00 0.00 34.13 27.89 1wh3 s GLU 51 CO 0.16 0.27 0.36 0.12 0.01 0.00 0.00 175.26 176.18 1wh3 s PHE 52 N -2.51 -0.50 -0.60 1.61 5.36 -0.60 -3.60 117.98 117.13 1wh3 s PHE 52 Ca 0.31 1.11 0.00 0.00 -0.96 0.00 0.00 56.93 57.39 1wh3 s PHE 52 Cb -0.03 0.19 0.00 0.00 -0.34 0.00 0.00 43.02 42.84 1wh3 s PHE 52 CO 0.16 -0.30 0.00 1.04 -1.46 0.00 0.00 175.22 174.67 1wh3 n GLN 53 N 4.12 -2.29 -2.23 10.12 6.02 -1.26 -0.19 117.38 131.67 1wh3 n GLN 53 Ca -0.23 0.34 0.00 0.00 -0.01 0.00 0.00 57.00 57.10 1wh3 n GLN 53 Cb 0.55 -4.81 0.00 0.00 1.02 0.00 0.00 30.24 27.00 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 -0.56 0.75 3.01 1.08 0.00 -1.26 -5.08 105.19 103.12 1wh3 n GLY 54 Ca -0.08 -0.58 -0.09 0.00 0.00 0.00 0.00 46.02 45.27 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 -4.46 0.36 -0.09 1.61 -2.07 0.74 -5.14 119.66 110.61 1wh3 s GLN 55 Ca 0.00 -0.62 -0.21 0.00 -1.82 0.00 0.00 55.36 52.71 1wh3 s GLN 55 Cb 0.00 0.13 -0.04 0.00 -1.09 0.00 0.00 33.01 32.01 1wh3 s GLN 55 CO 0.00 -0.07 0.60 0.08 -1.32 0.00 0.00 175.29 174.58 1wh3 s VAL 56 N -1.63 5.11 0.08 3.63 1.01 -1.26 -1.56 120.40 125.77 1wh3 s VAL 56 Ca -0.14 1.21 -0.06 0.00 0.00 0.00 0.00 61.98 62.99 1wh3 s VAL 56 Cb -0.08 -3.93 -0.05 0.00 0.00 0.00 0.00 36.38 32.31 1wh3 s VAL 56 CO -0.01 0.28 0.32 -0.76 0.00 0.00 0.00 175.10 174.93 1wh3 s LEU 57 N 0.75 4.33 0.00 3.92 1.43 -0.94 -4.98 118.68 123.19 1wh3 s LEU 57 Ca 0.32 0.57 0.04 0.00 -1.03 0.00 0.00 54.13 54.04 1wh3 s LEU 57 Cb -0.16 -2.99 0.05 0.00 0.03 0.00 0.00 46.19 43.11 1wh3 s LEU 57 CO 0.14 0.16 0.42 0.00 0.23 0.00 0.00 176.35 177.30 1wh3 n GLN 58 N 0.60 0.73 -0.04 1.70 1.13 -1.26 -4.76 117.38 115.48 1wh3 n GLN 58 Ca -0.07 -1.57 -0.03 0.00 -1.94 0.00 0.00 57.00 53.39 1wh3 n GLN 58 Cb 0.52 -0.15 -0.08 0.00 0.11 0.00 0.00 30.24 30.64 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 -2.69 2.47 0.04 1.08 8.00 -1.26 -4.38 116.55 119.80 1wh3 n ASP 59 Ca 0.08 0.00 -0.07 0.00 0.71 0.00 0.00 54.79 55.52 1wh3 n ASP 59 Cb 0.31 0.89 -0.12 0.00 -0.02 0.00 0.00 41.12 42.18 1wh3 n ASP 59 CO 0.00 0.00 0.00 4.11 -0.39 0.00 0.00 177.20 180.92 1wh3 h TRP 60 N 0.00 0.00 -3.16 1.24 0.09 -1.96 -0.76 115.95 111.41 1wh3 h TRP 60 Ca -0.23 0.00 -0.40 0.00 0.09 0.00 0.00 58.89 58.35 1wh3 h TRP 60 Cb 1.44 0.00 0.21 0.00 0.08 0.00 0.00 29.16 30.89 1wh3 h TRP 60 CO 0.00 0.95 -0.05 -0.51 0.09 0.00 0.00 178.44 178.91 1wh3 s LEU 61 N -6.45 -0.41 0.25 0.11 1.43 -1.26 -4.71 118.68 107.64 1wh3 s LEU 61 Ca -0.01 0.99 0.11 0.00 -1.03 0.00 0.00 54.13 54.19 1wh3 s LEU 61 Cb 0.09 -2.58 -0.05 0.00 0.03 0.00 0.00 46.19 43.68 1wh3 s LEU 61 CO 0.82 -4.92 -0.12 -0.83 0.23 0.00 0.00 176.35 171.52 1wh3 s GLY 62 N -3.08 1.76 0.33 -3.19 0.00 -1.26 -1.11 107.32 100.76 1wh3 s GLY 62 Ca 0.69 -1.70 0.01 0.00 0.00 0.00 0.00 44.72 43.72 1wh3 s GLY 62 CO 0.59 -1.76 1.95 1.41 0.00 0.00 0.00 173.10 175.29 1wh3 h LEU 63 N 2.39 0.73 -0.64 0.66 4.07 -1.63 -1.97 115.31 118.92 1wh3 h LEU 63 Ca -0.43 -0.06 -0.08 0.00 0.08 0.00 0.00 57.88 57.39 1wh3 h LEU 63 Cb 1.24 -0.19 -0.01 0.00 1.08 0.00 0.00 40.66 42.78 1wh3 h LEU 63 CO 0.57 0.60 -0.38 1.23 -1.08 0.00 0.00 178.44 179.39 1wh3 h GLY 64 N 0.90 0.00 0.77 0.83 0.00 -1.83 -2.60 103.07 101.15 1wh3 h GLY 64 Ca 0.21 0.00 0.06 0.00 0.00 0.00 0.00 47.33 47.60 1wh3 h GLY 64 CO -0.03 0.00 0.60 -2.22 0.00 0.00 0.00 176.54 174.89 1wh3 h ILE 65 N 0.00 1.09 0.13 2.60 1.08 -1.68 -3.00 117.51 117.73 1wh3 h ILE 65 Ca -0.00 -0.38 -0.27 0.00 -0.39 0.00 0.00 64.86 63.81 1wh3 h ILE 65 Cb 1.04 -0.12 0.00 0.00 -3.07 0.00 0.00 36.82 34.67 1wh3 h ILE 65 CO 0.05 0.20 -1.37 1.88 -0.69 0.00 0.00 178.15 178.22 1wh3 h TYR 66 N 1.11 0.50 0.00 1.37 0.05 -1.59 -3.49 116.97 114.92 1wh3 h TYR 66 Ca 0.40 -0.36 0.00 0.00 0.05 0.00 0.00 58.73 58.81 1wh3 h TYR 66 Cb 0.12 -0.02 0.00 0.00 1.01 0.00 0.00 36.73 37.84 1wh3 h TYR 66 CO -0.01 1.53 0.00 0.41 -1.05 0.00 0.00 178.16 179.04 1wh3 n GLY 67 N 1.74 1.72 3.77 3.88 0.00 -1.00 -5.11 105.19 110.19 1wh3 n GLY 67 Ca -0.23 0.00 -0.38 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 3.28 0.33 -0.61 1.01 -1.06 -5.04 121.20 117.11 1wh3 s ILE 68 Ca 0.00 1.08 0.10 0.00 0.00 0.00 0.00 60.65 61.83 1wh3 s ILE 68 Cb 0.00 -3.61 -0.06 0.00 0.01 0.00 0.00 42.46 38.80 1wh3 s ILE 68 CO 0.00 0.11 -0.11 -1.10 0.00 0.00 0.00 174.94 173.84 1wh3 s GLN 69 N -2.22 1.81 0.91 2.79 -0.21 -1.26 -4.85 119.66 116.62 1wh3 s GLN 69 Ca 0.56 -1.90 -0.10 0.00 0.02 0.00 0.00 55.36 53.93 1wh3 s GLN 69 Cb -0.29 -1.73 0.14 0.00 1.00 0.00 0.00 33.01 32.13 1wh3 s GLN 69 CO 0.37 0.17 1.12 0.34 -2.12 0.00 0.00 175.29 175.18 1wh3 s ASP 70 N -3.60 3.04 -1.51 5.90 -1.08 -1.26 -3.31 116.67 114.85 1wh3 s ASP 70 Ca 0.32 2.04 -0.13 0.00 -0.52 0.00 0.00 52.55 54.27 1wh3 s ASP 70 Cb 0.01 -2.52 0.08 0.00 -1.46 0.00 0.00 42.92 39.02 1wh3 s ASP 70 CO 0.16 -3.00 0.98 -1.54 0.52 0.00 0.00 175.17 172.30 1wh3 n SER 71 N -4.16 -4.69 -5.00 -0.34 3.41 -0.11 -4.97 113.62 97.75 1wh3 n SER 71 Ca 0.10 -0.77 -0.18 0.00 -0.26 0.00 0.00 58.87 57.77 1wh3 n SER 71 Cb 0.53 -3.97 0.01 0.00 -0.26 0.00 0.00 64.21 60.52 1wh3 n SER 71 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1wh3 s ASP 72 N -3.38 5.68 -0.19 4.04 1.11 -1.21 -4.93 116.67 117.79 1wh3 s ASP 72 Ca 0.62 -0.35 -0.01 0.00 0.18 0.00 0.00 52.55 52.99 1wh3 s ASP 72 Cb -0.31 -0.76 0.00 0.00 1.07 0.00 0.00 42.92 42.92 1wh3 s ASP 72 CO 0.82 -0.74 -0.13 -0.89 1.18 0.00 0.00 175.17 175.42 1wh3 s THR 73 N -2.36 2.73 -0.18 -1.27 2.01 -1.26 -1.18 115.64 114.14 1wh3 s THR 73 Ca 0.54 -0.72 -0.02 0.00 0.31 0.00 0.00 61.69 61.79 1wh3 s THR 73 Cb -0.10 -2.19 -0.01 0.00 0.01 0.00 0.00 72.50 70.20 1wh3 s THR 73 CO 0.33 0.49 -0.08 -0.76 -0.69 0.00 0.00 174.62 173.91 1wh3 s LEU 74 N 1.26 2.88 -0.16 4.42 1.43 0.62 -4.94 118.68 124.19 1wh3 s LEU 74 Ca 0.03 -0.33 -0.28 0.00 -1.03 0.00 0.00 54.13 52.52 1wh3 s LEU 74 Cb -0.14 -1.70 -0.01 0.00 0.03 0.00 0.00 46.19 44.38 1wh3 s LEU 74 CO -0.06 0.08 0.97 -0.63 0.23 0.00 0.00 176.35 176.94 1wh3 s ILE 75 N 0.89 4.78 -0.21 -0.59 -1.09 -1.24 -0.11 121.20 123.63 1wh3 s ILE 75 Ca -0.02 1.93 -0.06 0.00 -2.23 0.00 0.00 60.65 60.28 1wh3 s ILE 75 Cb -0.15 -4.27 -0.02 0.00 -1.58 0.00 0.00 42.46 36.44 1wh3 s ILE 75 CO 0.01 -0.04 0.02 -0.22 -1.23 0.00 0.00 174.94 173.47 1wh3 s LEU 76 N 2.37 3.30 -0.01 2.97 2.96 0.42 -2.76 118.68 127.93 1wh3 s LEU 76 Ca 0.45 -0.20 -0.06 0.00 -0.22 0.00 0.00 54.13 54.09 1wh3 s LEU 76 Cb -0.17 -1.85 0.00 0.00 0.50 0.00 0.00 46.19 44.68 1wh3 s LEU 76 CO 0.13 0.04 0.13 -0.44 -1.32 0.00 0.00 176.35 174.90 1wh3 s SER 77 N 1.13 -0.02 0.07 3.68 0.01 -1.21 -2.18 113.70 115.17 1wh3 s SER 77 Ca 0.03 -0.07 -0.21 0.00 1.31 0.00 0.00 55.95 57.02 1wh3 s SER 77 Cb -0.14 0.23 -0.07 0.00 0.21 0.00 0.00 66.02 66.25 1wh3 s SER 77 CO 0.02 -0.27 0.61 -1.59 0.41 0.00 0.00 173.24 172.41 1wh3 s LYS 78 N -0.95 4.28 0.11 12.44 -2.85 -1.26 -1.22 119.74 130.31 1wh3 s LYS 78 Ca -0.10 0.80 -0.31 0.00 -1.00 0.00 0.00 55.97 55.36 1wh3 s LYS 78 Cb -0.06 -3.27 -0.10 0.00 -2.06 0.00 0.00 37.83 32.35 1wh3 s LYS 78 CO 0.01 0.56 1.74 0.15 0.10 0.00 0.00 175.35 177.91 1wh3 s LYS 79 N -0.88 4.16 -1.21 1.78 1.02 0.21 -4.87 119.74 119.94 1wh3 s LYS 79 Ca 0.31 2.48 -0.22 0.00 0.02 0.00 0.00 55.97 58.57 1wh3 s LYS 79 Cb -0.20 -3.53 -0.05 0.00 -0.52 0.00 0.00 37.83 33.54 1wh3 s LYS 79 CO 0.20 -0.78 1.88 0.15 -0.92 0.00 0.00 175.35 175.88 1wh3 s LYS 80 N 2.48 2.87 0.00 1.68 -0.14 -1.26 -3.47 119.74 121.90 1wh3 s LYS 80 Ca 0.77 -1.37 0.00 0.00 -1.36 0.00 0.00 55.97 54.01 1wh3 s LYS 80 Cb -0.44 -5.32 0.00 0.00 -1.68 0.00 0.00 37.83 30.39 1wh3 s LYS 80 CO 0.34 -3.55 0.00 0.41 -0.76 0.00 0.00 175.35 171.79 1wh3 n GLY 81 N 5.71 0.81 3.59 -3.33 0.00 -1.26 -5.00 105.19 105.70 1wh3 n GLY 81 Ca 0.46 -0.61 -0.49 0.00 0.00 0.00 0.00 46.02 45.38 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 -0.06 2.83 -4.83 1.61 3.41 -1.23 -4.93 113.62 110.42 1wh3 n SER 82 Ca 0.00 0.66 -0.37 0.00 -0.26 0.00 0.00 58.87 58.91 1wh3 n SER 82 Cb 0.02 -1.33 -0.06 0.00 -0.26 0.00 0.00 64.21 62.58 1wh3 n SER 82 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1wh3 s GLY 83 N 5.85 2.56 0.39 5.00 0.00 -1.26 -5.06 107.32 114.80 1wh3 s GLY 83 Ca 1.01 -0.05 -0.26 0.00 0.00 0.00 0.00 44.72 45.42 1wh3 s GLY 83 CO 0.50 0.30 1.19 2.56 0.00 0.00 0.00 173.10 177.65 1wh3 s PRO 84 N -1.57 4.08 0.15 2.90 0.04 -1.26 -5.05 135.00 134.29 1wh3 s PRO 84 Ca 0.34 1.90 0.07 0.00 0.04 0.00 0.00 61.00 63.35 1wh3 s PRO 84 Cb -0.17 -2.72 -0.04 0.00 0.04 0.00 0.00 34.50 31.60 1wh3 s PRO 84 CO 0.19 -0.32 -0.16 -1.54 0.04 0.00 0.00 177.00 175.21 1wh3 s SER 85 N -1.04 2.40 -0.70 6.66 1.04 -1.26 -5.05 113.70 115.75 1wh3 s SER 85 Ca 0.56 -0.87 -0.30 0.00 0.48 0.00 0.00 55.95 55.82 1wh3 s SER 85 Cb -0.32 -0.12 -0.15 0.00 0.10 0.00 0.00 66.02 65.53 1wh3 s SER 85 CO 0.41 -0.10 2.50 -0.24 0.98 0.00 0.00 173.24 176.79 1wh3 n SER 86 N 0.27 1.32 -0.69 7.02 2.88 -1.26 -5.32 113.62 117.84 1wh3 n SER 86 Ca -0.13 -0.02 0.09 0.00 -1.33 0.00 0.00 58.87 57.48 1wh3 n SER 86 Cb 0.58 -1.21 0.07 0.00 -0.75 0.00 0.00 64.21 62.89 1wh3 n SER 86 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42