#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 -0.31 0.40 1.61 0.01 -1.26 -5.16 113.70 108.99 1wh3 s SER 2 Ca 0.00 -0.04 -0.16 0.00 1.31 0.00 0.00 55.95 57.06 1wh3 s SER 2 Cb 0.00 0.45 -0.09 0.00 0.21 0.00 0.00 66.02 66.59 1wh3 s SER 2 CO 0.00 -0.72 0.84 -0.55 0.41 0.00 0.00 173.24 173.22 1wh3 s SER 3 N -2.19 6.73 -0.77 2.44 0.15 -1.26 -4.98 113.70 113.83 1wh3 s SER 3 Ca -0.03 1.40 -0.26 0.00 0.70 0.00 0.00 55.95 57.76 1wh3 s SER 3 Cb -0.00 -2.43 -0.01 0.00 -1.71 0.00 0.00 66.02 61.88 1wh3 s SER 3 CO -0.05 -0.36 1.69 -0.83 1.20 0.00 0.00 173.24 174.89 1wh3 s GLY 4 N -2.60 0.50 -0.84 9.45 0.00 -1.26 -4.85 107.32 107.72 1wh3 s GLY 4 Ca 0.56 -1.25 -0.14 0.00 0.00 0.00 0.00 44.72 43.89 1wh3 s GLY 4 CO 0.22 3.15 0.81 -0.45 0.00 0.00 0.00 173.10 176.83 1wh3 s SER 5 N 6.63 6.75 -1.07 1.64 0.15 -1.26 -4.42 113.70 122.12 1wh3 s SER 5 Ca 0.57 -2.63 -0.01 0.00 0.70 0.00 0.00 55.95 54.58 1wh3 s SER 5 Cb -0.08 -2.23 0.00 0.00 -1.71 0.00 0.00 66.02 62.00 1wh3 s SER 5 CO 0.10 -0.62 0.18 -0.24 1.20 0.00 0.00 173.24 173.86 1wh3 n SER 6 N 4.23 -4.29 -3.67 5.45 2.88 -1.26 -5.01 113.62 111.95 1wh3 n SER 6 Ca 0.15 -0.09 0.00 0.00 -1.33 0.00 0.00 58.87 57.60 1wh3 n SER 6 Cb 0.47 -3.33 0.00 0.00 -0.75 0.00 0.00 64.21 60.61 1wh3 n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wh3 n GLY 7 N -1.12 -3.05 3.93 0.46 0.00 -1.26 -5.02 105.19 99.13 1wh3 n GLY 7 Ca -0.12 -0.99 -0.21 0.00 0.00 0.00 0.00 46.02 44.70 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 2.49 -0.25 -0.61 -4.36 -0.31 -4.87 121.20 113.29 1wh3 s ILE 8 Ca 0.00 -1.25 0.02 0.00 -0.26 0.00 0.00 60.65 59.17 1wh3 s ILE 8 Cb 0.00 -2.74 0.05 0.00 1.25 0.00 0.00 42.46 41.02 1wh3 s ILE 8 CO 0.00 0.00 -0.11 -1.58 0.24 0.00 0.00 174.94 173.49 1wh3 s GLN 9 N -4.28 2.37 0.07 0.37 0.74 -1.26 -2.38 119.66 115.29 1wh3 s GLN 9 Ca 0.49 -1.26 0.04 0.00 0.05 0.00 0.00 55.36 54.68 1wh3 s GLN 9 Cb -0.05 -2.87 -0.04 0.00 1.10 0.00 0.00 33.01 31.15 1wh3 s GLN 9 CO 0.30 -0.52 0.01 0.14 -0.55 0.00 0.00 175.29 174.67 1wh3 s VAL 10 N 1.14 4.13 -0.40 1.34 -7.23 -0.11 -0.92 120.40 118.36 1wh3 s VAL 10 Ca -0.07 -0.86 -0.12 0.00 -1.81 0.00 0.00 61.98 59.12 1wh3 s VAL 10 Cb -0.19 -2.94 0.04 0.00 0.56 0.00 0.00 36.38 33.85 1wh3 s VAL 10 CO -0.06 0.18 0.26 -0.36 -0.31 0.00 0.00 175.10 174.82 1wh3 s PHE 11 N -1.27 3.26 -0.55 2.82 0.40 0.50 -0.15 117.98 122.98 1wh3 s PHE 11 Ca 0.25 -0.96 -0.21 0.00 -0.60 0.00 0.00 56.93 55.40 1wh3 s PHE 11 Cb -0.12 -2.64 0.06 0.00 0.51 0.00 0.00 43.02 40.83 1wh3 s PHE 11 CO 0.17 -0.69 0.78 0.08 0.70 0.00 0.00 175.22 176.26 1wh3 s VAL 12 N 1.57 4.64 -0.18 -0.44 1.01 0.16 -0.24 120.40 126.92 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 -0.20 -4.45 -0.00 0.00 0.00 0.00 0.00 36.38 31.72 1wh3 s VAL 12 CO 0.07 -1.04 0.99 -0.75 0.00 0.00 0.00 175.10 174.36 1wh3 s LYS 13 N 3.25 4.31 0.37 2.72 2.20 0.79 -1.12 119.74 132.27 1wh3 s LYS 13 Ca 0.20 1.29 -0.12 0.00 -0.36 0.00 0.00 55.97 56.98 1wh3 s LYS 13 Cb -0.17 -3.60 -0.08 0.00 -1.51 0.00 0.00 37.83 32.47 1wh3 s LYS 13 CO 0.13 -0.48 0.75 -0.80 -0.36 0.00 0.00 175.35 174.60 1wh3 s ASN 14 N 1.17 6.63 0.47 1.43 0.01 0.24 -1.70 114.94 123.19 1wh3 s ASN 14 Ca 0.44 1.20 0.31 0.00 -0.71 0.00 0.00 52.86 54.10 1wh3 s ASN 14 Cb -0.16 -2.34 1.28 0.00 0.41 0.00 0.00 41.25 40.44 1wh3 s ASN 14 CO 0.11 -0.32 1.91 1.55 -1.51 0.00 0.00 177.10 178.85 1wh3 h PRO 15 N 1.69 0.00 -0.08 -0.60 0.13 -1.87 -3.13 132.00 128.14 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 1.18 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.31 1wh3 h PRO 15 CO 0.64 0.00 -0.03 -0.44 -0.23 0.00 0.00 178.00 177.95 1wh3 h ASP 16 N 0.00 0.16 0.00 1.44 5.19 -1.93 -3.47 116.42 117.81 1wh3 h ASP 16 Ca 0.00 -0.39 0.00 0.00 -0.62 0.00 0.00 57.03 56.02 1wh3 h ASP 16 Cb 0.45 -0.04 0.00 0.00 0.18 0.00 0.00 39.33 39.91 1wh3 h ASP 16 CO 0.00 0.51 0.00 0.61 -3.12 0.00 0.00 179.24 177.24 1wh3 n GLY 17 N -0.06 -0.71 0.00 2.75 0.00 -1.18 -5.18 105.19 100.80 1wh3 n GLY 17 Ca -0.07 0.07 0.00 0.00 0.00 0.00 0.00 46.02 46.03 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 -1.23 3.61 -0.02 0.00 -1.24 -5.01 105.19 101.29 1wh3 n GLY 18 Ca 0.00 -0.84 -0.11 0.00 0.00 0.00 0.00 46.02 45.07 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 -3.46 -0.82 0.24 1.61 1.04 -1.26 -0.59 113.70 110.45 1wh3 s SER 19 Ca 0.00 1.43 0.09 0.00 0.48 0.00 0.00 55.95 57.95 1wh3 s SER 19 Cb 0.00 1.38 -0.04 0.00 0.10 0.00 0.00 66.02 67.46 1wh3 s SER 19 CO 0.00 -0.24 -0.00 -0.31 0.98 0.00 0.00 173.24 173.67 1wh3 s TYR 20 N 0.99 2.74 -0.40 5.02 2.02 -0.27 -4.88 117.35 122.57 1wh3 s TYR 20 Ca -0.05 -0.20 -0.11 0.00 -0.37 0.00 0.00 57.07 56.34 1wh3 s TYR 20 Cb -0.05 -1.25 0.05 0.00 -0.40 0.00 0.00 41.96 40.30 1wh3 s TYR 20 CO -0.09 0.58 0.25 0.00 -1.57 0.00 0.00 175.55 174.72 1wh3 s ALA 21 N -2.12 3.33 0.10 3.71 0.00 -1.26 0.36 121.76 125.88 1wh3 s ALA 21 Ca 0.30 -1.88 0.01 0.00 0.00 0.00 0.00 51.96 50.39 1wh3 s ALA 21 Cb -0.07 -2.69 -0.04 0.00 0.00 0.00 0.00 23.12 20.32 1wh3 s ALA 21 CO 0.19 -1.50 0.24 0.71 0.00 0.00 0.00 175.76 175.40 1wh3 s TYR 22 N 1.54 3.51 -0.14 0.00 1.51 0.79 -4.91 117.35 119.64 1wh3 s TYR 22 Ca 0.03 0.20 0.02 0.00 -1.01 0.00 0.00 57.07 56.31 1wh3 s TYR 22 Cb -0.21 -1.73 0.01 0.00 -0.11 0.00 0.00 41.96 39.93 1wh3 s TYR 22 CO 0.06 0.56 -0.20 0.00 -1.11 0.00 0.00 175.55 174.85 1wh3 s ALA 23 N -1.61 2.15 -0.01 3.71 0.00 -1.26 -0.94 121.76 123.81 1wh3 s ALA 23 Ca 0.35 -1.05 -0.21 0.00 0.00 0.00 0.00 51.96 51.05 1wh3 s ALA 23 Cb -0.12 -1.01 0.04 0.00 0.00 0.00 0.00 23.12 22.03 1wh3 s ALA 23 CO 0.28 -0.12 0.47 -1.50 0.00 0.00 0.00 175.76 174.89 1wh3 s ILE 24 N 0.98 0.04 0.33 0.00 2.07 -1.00 -4.91 121.20 118.69 1wh3 s ILE 24 Ca -0.04 -0.30 -0.29 0.00 -1.41 0.00 0.00 60.65 58.62 1wh3 s ILE 24 Cb -0.15 -0.83 -0.10 0.00 0.13 0.00 0.00 42.46 41.51 1wh3 s ILE 24 CO -0.05 -0.16 1.29 0.21 -1.91 0.00 0.00 174.94 174.32 1wh3 s ASN 25 N -1.46 6.81 0.13 4.50 2.47 -1.26 -1.16 114.94 124.96 1wh3 s ASN 25 Ca -0.11 2.65 -0.12 0.00 0.42 0.00 0.00 52.86 55.71 1wh3 s ASN 25 Cb -0.02 -2.65 -0.05 0.00 -1.45 0.00 0.00 41.25 37.08 1wh3 s ASN 25 CO 0.04 -0.51 1.46 1.55 -3.72 0.00 0.00 177.10 175.93 1wh3 h PRO 26 N 3.40 0.89 0.00 0.43 0.13 -1.95 -2.98 132.00 131.92 1wh3 h PRO 26 Ca -0.49 -0.47 -0.03 0.00 -0.87 0.00 0.00 66.00 64.15 1wh3 h PRO 26 Cb 1.23 0.02 -0.00 0.00 0.13 0.00 0.00 31.00 32.37 1wh3 h PRO 26 CO 0.65 1.12 -0.13 -0.97 -0.23 0.00 0.00 178.00 178.44 1wh3 h ASN 27 N 0.70 0.00 -4.17 1.44 -0.73 -1.97 -3.01 115.58 107.84 1wh3 h ASN 27 Ca 0.06 0.00 -0.51 0.00 1.87 0.00 0.00 56.30 57.72 1wh3 h ASN 27 Cb 0.95 0.00 0.10 0.00 0.27 0.00 0.00 38.32 39.64 1wh3 h ASN 27 CO 0.09 0.13 0.39 -0.55 -0.37 0.00 0.00 177.43 177.12 1wh3 s SER 28 N -6.03 5.21 0.90 1.15 0.15 -1.13 -4.82 113.70 109.13 1wh3 s SER 28 Ca -0.01 2.08 -0.11 0.00 0.70 0.00 0.00 55.95 58.61 1wh3 s SER 28 Cb 0.12 -2.56 0.13 0.00 -1.71 0.00 0.00 66.02 62.00 1wh3 s SER 28 CO 0.58 -1.56 1.11 -0.36 1.20 0.00 0.00 173.24 174.21 1wh3 s PHE 29 N -2.15 1.99 0.11 3.44 0.08 -1.26 -3.31 117.98 116.89 1wh3 s PHE 29 Ca 0.69 1.56 -0.20 0.00 0.12 0.00 0.00 56.93 59.11 1wh3 s PHE 29 Cb -0.22 -3.20 -0.08 0.00 -0.57 0.00 0.00 43.02 38.95 1wh3 s PHE 29 CO 0.38 -2.56 1.75 0.82 -0.10 0.00 0.00 175.22 175.50 1wh3 h ILE 30 N -1.68 1.07 -0.87 0.64 1.08 -0.72 -2.91 117.51 114.12 1wh3 h ILE 30 Ca -0.46 -0.17 0.19 0.00 -0.39 0.00 0.00 64.86 64.03 1wh3 h ILE 30 Cb 1.27 0.84 -0.17 0.00 -3.07 0.00 0.00 36.82 35.70 1wh3 h ILE 30 CO 0.48 0.07 -0.18 -0.11 -0.69 0.00 0.00 178.15 177.72 1wh3 n LEU 31 N -4.94 -0.28 -0.32 1.44 7.94 -1.17 0.98 117.00 120.65 1wh3 n LEU 31 Ca -0.04 1.50 0.20 0.00 -1.11 0.00 0.00 56.01 56.57 1wh3 n LEU 31 Cb 0.04 -0.47 0.40 0.00 0.53 0.00 0.00 43.42 43.93 1wh3 n LEU 31 CO 0.34 -1.45 0.97 1.23 -1.11 0.00 0.00 177.39 177.37 1wh3 h GLY 32 N 0.00 1.70 0.92 -3.96 0.00 -1.82 0.43 103.07 100.34 1wh3 h GLY 32 Ca 0.44 -0.05 -0.04 0.00 0.00 0.00 0.00 47.33 47.67 1wh3 h GLY 32 CO -0.89 -0.55 0.06 -2.00 0.00 0.00 0.00 176.54 173.17 1wh3 h LEU 33 N 0.12 0.57 0.68 3.11 5.85 0.46 -3.13 115.31 122.98 1wh3 h LEU 33 Ca 0.68 -0.26 -0.03 0.00 0.84 0.00 0.00 57.88 59.11 1wh3 h LEU 33 Cb 1.54 -0.15 0.00 0.00 0.37 0.00 0.00 40.66 42.42 1wh3 h LEU 33 CO -0.75 0.69 -0.37 0.11 -0.34 0.00 0.00 178.44 177.78 1wh3 h LYS 34 N 0.43 -0.94 -0.93 1.25 6.56 -0.12 -2.88 116.57 119.94 1wh3 h LYS 34 Ca 0.11 0.06 0.19 0.00 -1.06 0.00 0.00 60.65 59.95 1wh3 h LYS 34 Cb 0.36 0.21 -0.18 0.00 -0.57 0.00 0.00 32.23 32.05 1wh3 h LYS 34 CO 0.01 -0.63 -0.21 0.94 -2.06 0.00 0.00 179.45 177.50 1wh3 n GLN 35 N -5.52 -0.08 -0.36 3.15 0.00 -0.27 0.18 117.38 114.47 1wh3 n GLN 35 Ca -0.14 1.45 0.06 0.00 -0.00 0.00 0.00 57.00 58.38 1wh3 n GLN 35 Cb 0.41 -2.18 0.23 0.00 0.00 0.00 0.00 30.24 28.70 1wh3 n GLN 35 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.06 179.02 1wh3 h GLN 36 N 0.00 0.98 -0.05 3.69 4.20 -1.45 0.47 115.11 122.96 1wh3 h GLN 36 Ca 0.46 -0.06 -0.14 0.00 0.06 0.00 0.00 58.65 58.97 1wh3 h GLN 36 Cb 0.72 -0.22 -0.01 0.00 0.30 0.00 0.00 27.48 28.26 1wh3 h GLN 36 CO -0.95 0.65 -0.61 0.82 -0.67 0.00 0.00 178.83 178.07 1wh3 h ILE 37 N 1.01 1.40 -0.03 2.54 2.04 0.20 0.02 117.51 124.70 1wh3 h ILE 37 Ca 0.48 -2.03 -0.14 0.00 1.00 0.00 0.00 64.86 64.17 1wh3 h ILE 37 Cb 0.44 2.05 -0.02 0.00 -0.74 0.00 0.00 36.82 38.55 1wh3 h ILE 37 CO -0.25 0.59 -0.64 -0.08 0.00 0.00 0.00 178.15 177.78 1wh3 h GLU 38 N 0.12 0.10 0.00 2.37 4.81 0.73 0.19 114.58 122.91 1wh3 h GLU 38 Ca -0.01 -0.07 -0.14 0.00 -0.13 0.00 0.00 59.36 59.01 1wh3 h GLU 38 Cb 1.11 0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.48 1wh3 h GLU 38 CO 0.09 0.70 -1.16 -0.44 -0.73 0.00 0.00 179.01 177.47 1wh3 h ASP 39 N 0.07 0.00 0.00 1.04 5.19 -0.87 -1.58 116.42 120.27 1wh3 h ASP 39 Ca -0.01 0.00 -0.08 0.00 -0.62 0.00 0.00 57.03 56.32 1wh3 h ASP 39 Cb 1.14 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 40.63 1wh3 h ASP 39 CO 0.09 0.51 -0.58 1.56 -3.12 0.00 0.00 179.24 177.70 1wh3 h GLN 40 N 0.00 0.00 0.09 3.56 4.20 -0.92 -3.39 115.11 118.65 1wh3 h GLN 40 Ca -0.11 0.00 -0.27 0.00 0.06 0.00 0.00 58.65 58.32 1wh3 h GLN 40 Cb 1.49 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 29.26 1wh3 h GLN 40 CO 0.05 0.50 -1.32 1.96 -0.67 0.00 0.00 178.83 179.35 1wh3 h GLN 41 N -1.00 0.20 0.00 1.46 1.08 -0.81 -3.48 115.11 112.56 1wh3 h GLN 41 Ca -0.12 -0.34 0.00 0.00 -1.45 0.00 0.00 58.65 56.74 1wh3 h GLN 41 Cb 0.76 0.13 0.00 0.00 -0.05 0.00 0.00 27.48 28.32 1wh3 h GLN 41 CO -0.07 1.10 0.00 0.41 -0.95 0.00 0.00 178.83 179.32 1wh3 n GLY 42 N 1.54 0.61 3.79 3.46 0.00 -0.60 -5.03 105.19 108.96 1wh3 n GLY 42 Ca -0.10 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.53 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 0.58 0.99 0.20 -1.24 -4.94 118.68 118.84 1wh3 s LEU 43 Ca 0.00 1.53 -0.18 0.00 0.69 0.00 0.00 54.13 56.17 1wh3 s LEU 43 Cb 0.00 -3.18 -0.04 0.00 -0.43 0.00 0.00 46.19 42.54 1wh3 s LEU 43 CO 0.00 0.22 1.12 -2.16 -0.29 0.00 0.00 176.35 175.25 1wh3 s PRO 44 N -1.11 3.20 0.29 0.98 0.04 -1.26 -3.99 135.00 133.15 1wh3 s PRO 44 Ca 0.34 1.55 0.10 0.00 0.04 0.00 0.00 61.00 63.03 1wh3 s PRO 44 Cb -0.22 -1.99 0.41 0.00 0.04 0.00 0.00 34.50 32.74 1wh3 s PRO 44 CO 0.24 -0.96 1.64 0.87 0.04 0.00 0.00 177.00 178.84 1wh3 h LYS 45 N 0.87 0.02 0.00 4.56 1.57 -1.94 -2.23 116.57 119.42 1wh3 h LYS 45 Ca -0.49 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.28 1wh3 h LYS 45 Cb 1.26 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.57 1wh3 h LYS 45 CO 0.56 0.59 0.00 0.36 -0.57 0.00 0.00 179.45 180.39 1wh3 n LYS 46 N -3.86 0.20 -0.03 3.15 2.85 -1.26 -3.04 118.16 116.17 1wh3 n LYS 46 Ca -0.01 0.13 -0.07 0.00 -1.05 0.00 0.00 58.31 57.32 1wh3 n LYS 46 Cb 0.58 -1.50 -0.03 0.00 -0.65 0.00 0.00 35.03 33.43 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 -1.20 0.15 -2.37 -1.58 6.02 -1.01 -4.78 117.38 112.61 1wh3 n GLN 47 Ca 0.06 0.06 -0.39 0.00 -0.01 0.00 0.00 57.00 56.71 1wh3 n GLN 47 Cb 0.07 -0.87 -0.03 0.00 1.02 0.00 0.00 30.24 30.42 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 -2.13 4.36 -0.17 -1.09 -2.07 -0.87 0.78 119.66 118.48 1wh3 s GLN 48 Ca -0.09 1.85 -0.04 0.00 -1.82 0.00 0.00 55.36 55.26 1wh3 s GLN 48 Cb 0.03 -2.94 0.08 0.00 -1.09 0.00 0.00 33.01 29.09 1wh3 s GLN 48 CO 0.13 -0.05 0.19 -1.14 -1.32 0.00 0.00 175.29 173.10 1wh3 s GLN 49 N -1.88 0.13 0.09 9.60 0.74 -0.47 -4.84 119.66 123.04 1wh3 s GLN 49 Ca 0.50 0.27 -0.09 0.00 0.05 0.00 0.00 55.36 56.10 1wh3 s GLN 49 Cb -0.32 -1.04 -0.06 0.00 1.10 0.00 0.00 33.01 32.70 1wh3 s GLN 49 CO 0.41 -0.56 0.39 -0.51 -0.55 0.00 0.00 175.29 174.47 1wh3 s LEU 50 N 2.29 4.33 0.15 3.68 1.43 -1.26 -2.96 118.68 126.34 1wh3 s LEU 50 Ca 0.05 0.74 0.01 0.00 -1.03 0.00 0.00 54.13 53.90 1wh3 s LEU 50 Cb -0.15 -3.06 -0.04 0.00 0.03 0.00 0.00 46.19 42.97 1wh3 s LEU 50 CO -0.10 0.14 0.01 -1.61 0.23 0.00 0.00 176.35 175.02 1wh3 s GLU 51 N -2.09 1.01 -0.15 1.70 2.02 -1.22 -3.11 118.70 116.86 1wh3 s GLU 51 Ca 0.35 -1.48 -0.06 0.00 0.02 0.00 0.00 54.97 53.81 1wh3 s GLU 51 Cb -0.13 -0.09 0.07 0.00 0.10 0.00 0.00 34.13 34.08 1wh3 s GLU 51 CO 0.19 -0.16 0.32 0.12 0.02 0.00 0.00 175.26 175.75 1wh3 s PHE 52 N -3.79 -0.56 -1.44 1.61 5.36 -0.95 -3.90 117.98 114.31 1wh3 s PHE 52 Ca 0.22 1.17 -0.01 0.00 -0.96 0.00 0.00 56.93 57.35 1wh3 s PHE 52 Cb 0.07 0.10 0.01 0.00 -0.34 0.00 0.00 43.02 42.85 1wh3 s PHE 52 CO 0.02 -0.39 0.12 1.04 -1.46 0.00 0.00 175.22 174.55 1wh3 n GLN 53 N 5.26 -2.47 -2.28 10.12 1.13 -1.26 -2.08 117.38 125.80 1wh3 n GLN 53 Ca -0.09 0.80 -0.01 0.00 -1.94 0.00 0.00 57.00 55.76 1wh3 n GLN 53 Cb 0.50 -5.47 0.01 0.00 0.11 0.00 0.00 30.24 25.38 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 -1.02 0.55 3.03 1.08 0.00 -1.26 -5.08 105.19 102.49 1wh3 n GLY 54 Ca -0.17 -0.50 -0.08 0.00 0.00 0.00 0.00 46.02 45.26 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 -4.47 0.45 -0.32 1.61 -0.21 -0.88 -5.14 119.66 110.69 1wh3 s GLN 55 Ca 0.02 -0.86 -0.11 0.00 0.02 0.00 0.00 55.36 54.43 1wh3 s GLN 55 Cb -0.01 0.12 -0.01 0.00 1.00 0.00 0.00 33.01 34.11 1wh3 s GLN 55 CO 0.06 -0.07 0.18 0.08 -2.12 0.00 0.00 175.29 173.42 1wh3 s VAL 56 N -2.42 4.82 -0.05 1.09 1.01 -1.26 -2.25 120.40 121.34 1wh3 s VAL 56 Ca -0.06 -0.36 -0.27 0.00 0.00 0.00 0.00 61.98 61.29 1wh3 s VAL 56 Cb -0.03 -3.47 -0.03 0.00 0.00 0.00 0.00 36.38 32.85 1wh3 s VAL 56 CO -0.04 0.04 0.84 -0.76 0.00 0.00 0.00 175.10 175.17 1wh3 s LEU 57 N 1.65 4.32 0.00 3.92 1.43 -1.18 -5.05 118.68 123.77 1wh3 s LEU 57 Ca 0.05 1.39 -0.05 0.00 -1.03 0.00 0.00 54.13 54.50 1wh3 s LEU 57 Cb -0.17 -3.32 0.10 0.00 0.03 0.00 0.00 46.19 42.83 1wh3 s LEU 57 CO 0.08 -0.22 0.61 0.00 0.23 0.00 0.00 176.35 177.05 1wh3 n GLN 58 N 4.03 -0.25 -0.05 1.70 1.13 -1.26 -4.81 117.38 117.87 1wh3 n GLN 58 Ca 0.03 -1.22 0.02 0.00 -1.94 0.00 0.00 57.00 53.89 1wh3 n GLN 58 Cb 0.51 -0.54 -0.16 0.00 0.11 0.00 0.00 30.24 30.16 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 -3.22 0.23 0.09 1.08 8.00 -1.26 -4.31 116.55 117.17 1wh3 n ASP 59 Ca 0.09 0.00 0.02 0.00 0.71 0.00 0.00 54.79 55.60 1wh3 n ASP 59 Cb 0.30 1.53 -0.02 0.00 -0.02 0.00 0.00 41.12 42.91 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 -3.61 1.24 0.09 -1.98 -3.11 115.95 108.58 1wh3 h TRP 60 Ca -0.23 0.00 -0.42 0.00 0.09 0.00 0.00 58.89 58.33 1wh3 h TRP 60 Cb 1.49 0.00 0.19 0.00 0.08 0.00 0.00 29.16 30.91 1wh3 h TRP 60 CO 0.00 0.52 0.20 -0.51 0.09 0.00 0.00 178.44 178.74 1wh3 s LEU 61 N -6.13 1.15 0.29 0.11 1.43 -1.26 -4.78 118.68 109.49 1wh3 s LEU 61 Ca 0.01 0.51 0.06 0.00 -1.03 0.00 0.00 54.13 53.68 1wh3 s LEU 61 Cb 0.08 -2.30 -0.06 0.00 0.03 0.00 0.00 46.19 43.94 1wh3 s LEU 61 CO 0.78 -3.84 -0.03 -0.83 0.23 0.00 0.00 176.35 172.66 1wh3 s GLY 62 N -4.16 1.90 0.25 -3.19 0.00 -1.26 -0.19 107.32 100.67 1wh3 s GLY 62 Ca 0.72 -1.95 -0.02 0.00 0.00 0.00 0.00 44.72 43.47 1wh3 s GLY 62 CO 0.55 -1.84 1.72 1.41 0.00 0.00 0.00 173.10 174.94 1wh3 h LEU 63 N 2.23 0.74 -0.60 0.66 4.07 -1.54 -2.49 115.31 118.37 1wh3 h LEU 63 Ca -0.40 -0.21 0.00 0.00 0.08 0.00 0.00 57.88 57.35 1wh3 h LEU 63 Cb 1.24 -0.20 0.00 0.00 1.08 0.00 0.00 40.66 42.78 1wh3 h LEU 63 CO 0.68 0.86 0.00 1.23 -1.08 0.00 0.00 178.44 180.13 1wh3 h GLY 64 N 0.97 0.00 0.97 0.83 0.00 -1.82 -2.81 103.07 101.21 1wh3 h GLY 64 Ca 0.12 0.00 -0.04 0.00 0.00 0.00 0.00 47.33 47.41 1wh3 h GLY 64 CO 0.03 0.00 0.15 -2.22 0.00 0.00 0.00 176.54 174.50 1wh3 h ILE 65 N 0.00 1.23 0.24 2.60 1.08 -1.77 -3.19 117.51 117.70 1wh3 h ILE 65 Ca 0.00 -0.77 -0.34 0.00 -0.39 0.00 0.00 64.86 63.36 1wh3 h ILE 65 Cb 0.65 0.81 0.03 0.00 -3.07 0.00 0.00 36.82 35.24 1wh3 h ILE 65 CO 0.00 0.28 -1.57 1.88 -0.69 0.00 0.00 178.15 178.05 1wh3 h TYR 66 N 0.65 0.91 0.00 1.37 0.05 -1.62 -3.49 116.97 114.84 1wh3 h TYR 66 Ca 0.16 -0.66 0.00 0.00 0.05 0.00 0.00 58.73 58.27 1wh3 h TYR 66 Cb 0.28 -0.04 0.00 0.00 1.01 0.00 0.00 36.73 37.98 1wh3 h TYR 66 CO 0.01 1.60 0.00 0.41 -1.05 0.00 0.00 178.16 179.13 1wh3 n GLY 67 N 1.76 1.83 3.73 3.88 0.00 -1.07 -5.09 105.19 110.22 1wh3 n GLY 67 Ca -0.19 0.00 -0.42 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 3.40 0.29 -0.61 1.01 -1.14 -5.03 121.20 117.12 1wh3 s ILE 68 Ca 0.00 1.07 0.07 0.00 0.00 0.00 0.00 60.65 61.79 1wh3 s ILE 68 Cb 0.00 -3.69 -0.03 0.00 0.01 0.00 0.00 42.46 38.75 1wh3 s ILE 68 CO 0.00 0.12 0.30 0.00 0.00 0.00 0.00 174.94 175.36 1wh3 s GLN 69 N 0.51 2.99 0.91 2.79 -2.07 -1.26 -4.87 119.66 118.66 1wh3 s GLN 69 Ca 0.60 -1.07 -0.12 0.00 -1.82 0.00 0.00 55.36 52.96 1wh3 s GLN 69 Cb -0.35 -2.64 0.10 0.00 -1.09 0.00 0.00 33.01 29.03 1wh3 s GLN 69 CO 0.34 0.26 0.89 -0.40 -1.32 0.00 0.00 175.29 175.06 1wh3 n ASP 70 N -1.35 -0.42 -2.52 12.60 5.75 -1.26 -2.87 116.55 126.48 1wh3 n ASP 70 Ca -0.05 0.42 -0.21 0.00 -0.01 0.00 0.00 54.79 54.94 1wh3 n ASP 70 Cb 0.58 -1.38 0.00 0.00 -1.03 0.00 0.00 41.12 39.29 1wh3 n ASP 70 CO 0.00 0.00 0.00 -1.20 -0.11 0.00 0.00 177.20 175.89 1wh3 n SER 71 N -3.02 -5.98 -4.87 -1.12 7.64 -0.10 -4.97 113.62 101.21 1wh3 n SER 71 Ca 0.10 -0.08 -0.31 0.00 1.01 0.00 0.00 58.87 59.60 1wh3 n SER 71 Cb 0.52 -4.94 -0.04 0.00 -1.01 0.00 0.00 64.21 58.74 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 -2.20 6.58 -0.33 6.43 -4.77 -1.14 -4.86 116.67 116.39 1wh3 s ASP 72 Ca 0.07 1.21 -0.08 0.00 -3.30 0.00 0.00 52.55 50.45 1wh3 s ASP 72 Cb -0.03 -2.35 0.02 0.00 -1.09 0.00 0.00 42.92 39.47 1wh3 s ASP 72 CO 0.08 -0.38 0.12 -0.89 0.70 0.00 0.00 175.17 174.80 1wh3 s THR 73 N -2.33 4.09 -0.16 2.11 2.01 -1.26 -0.37 115.64 119.74 1wh3 s THR 73 Ca 0.53 -0.84 -0.06 0.00 0.31 0.00 0.00 61.69 61.63 1wh3 s THR 73 Cb -0.10 -3.21 -0.04 0.00 0.01 0.00 0.00 72.50 69.16 1wh3 s THR 73 CO 0.29 -0.07 0.03 -0.76 -0.69 0.00 0.00 174.62 173.42 1wh3 s LEU 74 N 1.49 3.69 0.02 4.42 1.43 0.67 -4.96 118.68 125.44 1wh3 s LEU 74 Ca 0.01 0.07 -0.17 0.00 -1.03 0.00 0.00 54.13 53.01 1wh3 s LEU 74 Cb -0.18 -1.91 -0.06 0.00 0.03 0.00 0.00 46.19 44.07 1wh3 s LEU 74 CO 0.04 0.22 0.49 -0.63 0.23 0.00 0.00 176.35 176.70 1wh3 s ILE 75 N 0.09 4.92 -0.16 -0.59 -1.09 -1.25 -0.15 121.20 122.96 1wh3 s ILE 75 Ca 0.04 1.03 -0.02 0.00 -2.23 0.00 0.00 60.65 59.47 1wh3 s ILE 75 Cb -0.13 -3.81 -0.01 0.00 -1.58 0.00 0.00 42.46 36.93 1wh3 s ILE 75 CO 0.01 0.54 -0.10 -0.22 -1.23 0.00 0.00 174.94 173.94 1wh3 s LEU 76 N -0.89 2.79 -0.09 2.97 2.96 -0.69 -3.44 118.68 122.30 1wh3 s LEU 76 Ca 0.26 -0.35 -0.05 0.00 -0.22 0.00 0.00 54.13 53.78 1wh3 s LEU 76 Cb -0.18 -1.66 0.04 0.00 0.50 0.00 0.00 46.19 44.89 1wh3 s LEU 76 CO 0.16 0.10 0.22 -0.44 -1.32 0.00 0.00 176.35 175.06 1wh3 s SER 77 N 0.76 -0.22 0.47 3.68 0.01 -1.15 -3.87 113.70 113.38 1wh3 s SER 77 Ca -0.04 0.46 -0.21 0.00 1.31 0.00 0.00 55.95 57.47 1wh3 s SER 77 Cb -0.15 0.36 -0.08 0.00 0.21 0.00 0.00 66.02 66.35 1wh3 s SER 77 CO 0.01 -0.15 1.05 -1.59 0.41 0.00 0.00 173.24 172.97 1wh3 s LYS 78 N 1.14 3.84 0.03 12.44 -2.85 -1.26 -1.37 119.74 131.71 1wh3 s LYS 78 Ca -0.08 1.41 -0.30 0.00 -1.00 0.00 0.00 55.97 55.99 1wh3 s LYS 78 Cb -0.10 -2.17 -0.07 0.00 -2.06 0.00 0.00 37.83 33.43 1wh3 s LYS 78 CO -0.07 -0.40 1.59 0.15 0.10 0.00 0.00 175.35 176.72 1wh3 s LYS 79 N -3.10 4.22 1.00 1.78 1.02 0.23 -4.92 119.74 119.97 1wh3 s LYS 79 Ca 0.66 2.22 -0.18 0.00 0.02 0.00 0.00 55.97 58.69 1wh3 s LYS 79 Cb -0.18 -3.66 -0.13 0.00 -0.52 0.00 0.00 37.83 33.34 1wh3 s LYS 79 CO 0.22 -0.71 -0.76 1.63 -0.92 0.00 0.00 175.35 174.81 1wh3 n LYS 80 N 5.80 -0.06 0.00 1.68 4.76 -1.26 -4.95 118.16 124.13 1wh3 n LYS 80 Ca 0.15 -0.01 0.00 0.00 -2.87 0.00 0.00 58.31 55.58 1wh3 n LYS 80 Cb 0.42 -1.10 0.00 0.00 -1.84 0.00 0.00 35.03 32.51 1wh3 n LYS 80 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1wh3 n GLY 81 N 3.27 4.51 0.22 0.72 0.00 -1.26 -5.04 105.19 107.60 1wh3 n GLY 81 Ca -0.01 -1.36 -0.10 0.00 0.00 0.00 0.00 46.02 44.56 1wh3 n GLY 81 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1wh3 n SER 82 N 0.00 2.46 -4.00 1.61 7.64 -1.26 -4.86 113.62 115.21 1wh3 n SER 82 Ca 0.00 -0.00 -0.32 0.00 1.01 0.00 0.00 58.87 59.56 1wh3 n SER 82 Cb 0.00 -0.24 -0.10 0.00 -1.01 0.00 0.00 64.21 62.86 1wh3 n SER 82 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1wh3 s GLY 83 N -5.17 2.88 0.54 0.23 0.00 -1.26 -4.89 107.32 99.66 1wh3 s GLY 83 Ca -0.16 -3.71 0.33 0.00 0.00 0.00 0.00 44.72 41.17 1wh3 s GLY 83 CO 0.26 1.11 1.99 -0.56 0.00 0.00 0.00 173.10 175.90 1wh3 h PRO 84 N 5.93 0.00 -3.74 2.90 0.13 -1.92 -3.34 132.00 131.96 1wh3 h PRO 84 Ca 0.11 0.00 -0.37 0.00 -0.87 0.00 0.00 66.00 64.87 1wh3 h PRO 84 Cb 0.81 0.00 -0.35 0.00 0.13 0.00 0.00 31.00 31.59 1wh3 h PRO 84 CO 0.76 0.03 -0.75 0.45 -0.23 0.00 0.00 178.00 178.26 1wh3 s SER 85 N -5.75 0.72 -1.56 1.44 0.15 -1.26 -4.85 113.70 102.59 1wh3 s SER 85 Ca 0.01 -0.04 -0.17 0.00 0.70 0.00 0.00 55.95 56.45 1wh3 s SER 85 Cb 0.09 -0.28 0.17 0.00 -1.71 0.00 0.00 66.02 64.29 1wh3 s SER 85 CO 0.55 -0.12 0.41 -1.54 1.20 0.00 0.00 173.24 173.75 1wh3 n SER 86 N 4.34 -1.11 0.00 5.45 3.41 -1.26 -5.20 113.62 119.25 1wh3 n SER 86 Ca -0.22 -1.07 0.00 0.00 -0.26 0.00 0.00 58.87 57.32 1wh3 n SER 86 Cb 0.50 -1.36 0.00 0.00 -0.26 0.00 0.00 64.21 63.09 1wh3 n SER 86 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49