#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 0.23 0.05 1.61 0.01 -1.26 -5.12 113.70 109.22 1wh3 s SER 2 Ca 0.00 -0.63 -0.36 0.00 1.31 0.00 0.00 55.95 56.27 1wh3 s SER 2 Cb 0.00 0.23 -0.16 0.00 0.21 0.00 0.00 66.02 66.30 1wh3 s SER 2 CO 0.00 -0.54 1.48 -0.24 0.41 0.00 0.00 173.24 174.34 1wh3 n SER 3 N 0.59 2.17 0.00 2.44 2.88 -1.26 -4.67 113.62 115.78 1wh3 n SER 3 Ca -0.18 1.10 0.00 0.00 -1.33 0.00 0.00 58.87 58.46 1wh3 n SER 3 Cb 0.59 -1.25 0.00 0.00 -0.75 0.00 0.00 64.21 62.80 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 3.04 -0.56 3.09 0.46 0.00 -1.26 -5.10 105.19 104.86 1wh3 n GLY 4 Ca 0.19 0.06 -0.32 0.00 0.00 0.00 0.00 46.02 45.95 1wh3 n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1wh3 s SER 5 N -1.97 3.78 1.32 1.61 0.15 -1.26 -5.12 113.70 112.21 1wh3 s SER 5 Ca 0.00 -1.03 -0.20 0.00 0.70 0.00 0.00 55.95 55.43 1wh3 s SER 5 Cb 0.00 -1.50 0.33 0.00 -1.71 0.00 0.00 66.02 63.14 1wh3 s SER 5 CO 0.00 -0.10 0.99 -0.55 1.20 0.00 0.00 173.24 174.78 1wh3 s SER 6 N 1.21 -0.16 0.00 5.45 0.15 -1.26 -4.94 113.70 114.14 1wh3 s SER 6 Ca -0.02 0.93 0.00 0.00 0.70 0.00 0.00 55.95 57.55 1wh3 s SER 6 Cb -0.17 -1.35 0.00 0.00 -1.71 0.00 0.00 66.02 62.80 1wh3 s SER 6 CO -0.09 -4.82 0.00 0.61 1.20 0.00 0.00 173.24 170.14 1wh3 n GLY 7 N 0.67 -1.33 3.66 9.45 0.00 -1.26 -4.57 105.19 111.80 1wh3 n GLY 7 Ca 0.11 -2.22 -0.31 0.00 0.00 0.00 0.00 46.02 43.60 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 -0.65 3.92 -0.04 -0.61 -4.36 -1.07 -4.90 121.20 113.50 1wh3 s ILE 8 Ca 0.00 -0.88 -0.14 0.00 -0.26 0.00 0.00 60.65 59.38 1wh3 s ILE 8 Cb 0.00 -2.81 -0.05 0.00 1.25 0.00 0.00 42.46 40.85 1wh3 s ILE 8 CO 0.00 0.24 0.36 -1.58 0.24 0.00 0.00 174.94 174.20 1wh3 s GLN 9 N -1.94 3.89 0.00 0.37 2.00 -1.26 -2.23 119.66 120.49 1wh3 s GLN 9 Ca 0.22 0.31 0.04 0.00 -2.00 0.00 0.00 55.36 53.92 1wh3 s GLN 9 Cb -0.11 -3.24 -0.01 0.00 0.80 0.00 0.00 33.01 30.44 1wh3 s GLN 9 CO 0.14 0.65 -0.12 0.14 -0.50 0.00 0.00 175.29 175.59 1wh3 s VAL 10 N -0.87 0.94 -0.34 1.34 -7.23 -0.51 -0.46 120.40 113.28 1wh3 s VAL 10 Ca 0.22 -0.63 -0.12 0.00 -1.81 0.00 0.00 61.98 59.63 1wh3 s VAL 10 Cb -0.16 -0.81 -0.02 0.00 0.56 0.00 0.00 36.38 35.96 1wh3 s VAL 10 CO 0.11 0.17 0.23 -0.36 -0.31 0.00 0.00 175.10 174.94 1wh3 s PHE 11 N -0.44 3.22 -0.47 2.82 0.08 0.20 -0.37 117.98 123.02 1wh3 s PHE 11 Ca 0.03 -0.24 -0.16 0.00 0.12 0.00 0.00 56.93 56.68 1wh3 s PHE 11 Cb -0.05 -2.46 0.06 0.00 -0.57 0.00 0.00 43.02 40.00 1wh3 s PHE 11 CO -0.00 -0.37 0.42 0.08 -0.10 0.00 0.00 175.22 175.26 1wh3 s VAL 12 N 1.71 5.17 -0.25 -0.44 1.01 -0.64 -0.03 120.40 126.93 1wh3 s VAL 12 Ca 0.06 -0.89 -0.24 0.00 0.00 0.00 0.00 61.98 60.91 1wh3 s VAL 12 Cb -0.17 -4.13 -0.01 0.00 0.00 0.00 0.00 36.38 32.07 1wh3 s VAL 12 CO 0.10 -0.58 0.81 -0.75 0.00 0.00 0.00 175.10 174.68 1wh3 s LYS 13 N 1.83 4.14 0.36 2.72 2.20 0.11 -2.81 119.74 128.29 1wh3 s LYS 13 Ca 0.06 0.85 -0.17 0.00 -0.36 0.00 0.00 55.97 56.36 1wh3 s LYS 13 Cb -0.22 -3.66 -0.10 0.00 -1.51 0.00 0.00 37.83 32.34 1wh3 s LYS 13 CO 0.08 -0.54 0.81 0.54 -0.36 0.00 0.00 175.35 175.89 1wh3 s ASN 14 N 1.40 6.82 0.00 1.43 2.20 -0.78 -0.94 114.94 125.07 1wh3 s ASN 14 Ca 0.34 1.42 0.15 0.00 -0.94 0.00 0.00 52.86 53.83 1wh3 s ASN 14 Cb -0.15 -2.43 0.82 0.00 -2.00 0.00 0.00 41.25 37.49 1wh3 s ASN 14 CO 0.08 -0.27 1.38 -0.81 -2.94 0.00 0.00 177.10 174.55 1wh3 n PRO 15 N -0.49 0.32 0.03 3.55 -0.04 -1.19 -2.76 135.00 134.42 1wh3 n PRO 15 Ca 0.05 0.09 -0.22 0.00 -0.04 0.00 0.00 63.50 63.38 1wh3 n PRO 15 Cb 0.53 -1.50 -0.14 0.00 -0.04 0.00 0.00 33.50 32.35 1wh3 n PRO 15 CO 0.00 0.00 0.00 -0.44 -0.04 0.00 0.00 175.50 175.02 1wh3 h ASP 16 N 0.00 0.47 0.00 3.54 5.19 -1.92 -3.49 116.42 120.21 1wh3 h ASP 16 Ca 0.00 -0.89 0.00 0.00 -0.62 0.00 0.00 57.03 55.52 1wh3 h ASP 16 Cb 0.08 -0.15 0.00 0.00 0.18 0.00 0.00 39.33 39.44 1wh3 h ASP 16 CO 0.00 1.66 0.00 0.61 -3.12 0.00 0.00 179.24 178.39 1wh3 n GLY 17 N 1.77 0.01 0.00 2.75 0.00 -1.11 -5.18 105.19 103.43 1wh3 n GLY 17 Ca -0.24 -0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.67 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 -1.46 3.60 -0.02 0.00 -1.25 -5.00 105.19 101.05 1wh3 n GLY 18 Ca 0.00 -1.03 -0.02 0.00 0.00 0.00 0.00 46.02 44.97 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 -1.35 -0.66 0.26 1.61 1.04 -1.26 -1.87 113.70 111.47 1wh3 s SER 19 Ca 0.00 1.01 0.10 0.00 0.48 0.00 0.00 55.95 57.54 1wh3 s SER 19 Cb 0.00 1.42 -0.04 0.00 0.10 0.00 0.00 66.02 67.49 1wh3 s SER 19 CO 0.00 -0.15 -0.05 -0.31 0.98 0.00 0.00 173.24 173.71 1wh3 s TYR 20 N 1.73 2.61 -0.28 5.02 2.02 -1.12 -4.91 117.35 122.43 1wh3 s TYR 20 Ca -0.08 -0.24 -0.12 0.00 -0.37 0.00 0.00 57.07 56.26 1wh3 s TYR 20 Cb -0.05 -1.16 -0.05 0.00 -0.40 0.00 0.00 41.96 40.30 1wh3 s TYR 20 CO -0.17 0.63 0.22 0.00 -1.57 0.00 0.00 175.55 174.67 1wh3 s ALA 21 N -2.31 3.54 0.19 3.71 0.00 -1.26 -1.62 121.76 124.01 1wh3 s ALA 21 Ca 0.31 -1.03 0.06 0.00 0.00 0.00 0.00 51.96 51.30 1wh3 s ALA 21 Cb -0.06 -2.52 -0.04 0.00 0.00 0.00 0.00 23.12 20.50 1wh3 s ALA 21 CO 0.19 -0.55 0.11 0.71 0.00 0.00 0.00 175.76 176.22 1wh3 s TYR 22 N 1.79 3.06 -0.24 0.00 1.51 0.50 -4.93 117.35 119.03 1wh3 s TYR 22 Ca 0.09 -0.07 0.02 0.00 -1.01 0.00 0.00 57.07 56.10 1wh3 s TYR 22 Cb -0.16 -1.45 0.05 0.00 -0.11 0.00 0.00 41.96 40.29 1wh3 s TYR 22 CO 0.11 0.52 -0.12 0.00 -1.11 0.00 0.00 175.55 174.95 1wh3 s ALA 23 N -1.85 2.53 -0.11 3.71 0.00 -1.26 -1.42 121.76 123.37 1wh3 s ALA 23 Ca 0.31 -1.64 -0.05 0.00 0.00 0.00 0.00 51.96 50.58 1wh3 s ALA 23 Cb -0.09 -1.52 0.05 0.00 0.00 0.00 0.00 23.12 21.56 1wh3 s ALA 23 CO 0.23 -1.00 0.23 -1.50 0.00 0.00 0.00 175.76 173.71 1wh3 s ILE 24 N 1.15 -0.18 0.66 0.00 2.07 -0.95 -4.99 121.20 118.96 1wh3 s ILE 24 Ca -0.05 0.22 -0.17 0.00 -1.41 0.00 0.00 60.65 59.23 1wh3 s ILE 24 Cb -0.18 -0.37 -0.06 0.00 0.13 0.00 0.00 42.46 41.98 1wh3 s ILE 24 CO -0.07 0.09 0.57 0.59 -1.91 0.00 0.00 174.94 174.22 1wh3 n ASN 25 N 4.70 -0.94 0.24 4.50 3.02 -1.26 -2.59 115.26 122.93 1wh3 n ASN 25 Ca -0.17 0.66 0.12 0.00 -0.03 0.00 0.00 54.58 55.16 1wh3 n ASN 25 Cb 0.51 -1.22 0.56 0.00 -0.61 0.00 0.00 39.78 39.02 1wh3 n ASN 25 CO 0.00 0.00 0.00 1.55 -2.62 0.00 0.00 177.26 176.19 1wh3 h PRO 26 N -0.07 0.00 0.22 3.52 0.13 -1.91 -3.06 132.00 130.83 1wh3 h PRO 26 Ca -0.46 0.00 -0.32 0.00 -0.87 0.00 0.00 66.00 64.35 1wh3 h PRO 26 Cb 1.37 0.00 0.03 0.00 0.13 0.00 0.00 31.00 32.53 1wh3 h PRO 26 CO 0.45 0.17 -1.43 -0.91 -0.23 0.00 0.00 178.00 176.05 1wh3 h ASN 27 N 0.00 0.74 -2.68 1.44 2.35 -1.99 -3.25 115.58 112.17 1wh3 h ASN 27 Ca -0.00 -0.80 -0.58 0.00 -0.55 0.00 0.00 56.30 54.37 1wh3 h ASN 27 Cb 0.62 -0.24 0.18 0.00 0.05 0.00 0.00 38.32 38.93 1wh3 h ASN 27 CO 0.02 1.62 -0.70 -1.20 -1.65 0.00 0.00 177.43 175.53 1wh3 n SER 28 N -3.67 -2.13 -4.78 5.81 7.64 -1.16 -4.60 113.62 110.74 1wh3 n SER 28 Ca -0.15 0.65 -0.38 0.00 1.01 0.00 0.00 58.87 60.00 1wh3 n SER 28 Cb 1.09 -1.06 -0.06 0.00 -1.01 0.00 0.00 64.21 63.16 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 -1.86 3.82 0.25 1.43 0.08 -1.26 -3.45 117.98 116.98 1wh3 s PHE 29 Ca 0.63 1.73 -0.15 0.00 0.12 0.00 0.00 56.93 59.26 1wh3 s PHE 29 Cb -0.42 -2.86 0.31 0.00 -0.57 0.00 0.00 43.02 39.48 1wh3 s PHE 29 CO 0.60 0.37 1.55 0.82 -0.10 0.00 0.00 175.22 178.46 1wh3 h ILE 30 N 2.94 0.00 -0.98 0.64 1.08 -1.73 0.38 117.51 119.84 1wh3 h ILE 30 Ca -0.47 0.00 0.24 0.00 -0.39 0.00 0.00 64.86 64.25 1wh3 h ILE 30 Cb 1.20 0.00 -0.18 0.00 -3.07 0.00 0.00 36.82 34.76 1wh3 h ILE 30 CO 0.66 0.00 -0.08 0.25 -0.69 0.00 0.00 178.15 178.29 1wh3 h LEU 31 N -0.00 -0.65 -1.14 1.44 5.85 -1.75 0.89 115.31 119.94 1wh3 h LEU 31 Ca 0.39 0.29 0.25 0.00 0.84 0.00 0.00 57.88 59.64 1wh3 h LEU 31 Cb 0.64 0.54 -0.11 0.00 0.37 0.00 0.00 40.66 42.09 1wh3 h LEU 31 CO -1.00 -0.34 0.62 1.23 -0.34 0.00 0.00 178.44 178.61 1wh3 h GLY 32 N 0.01 1.64 0.85 3.75 0.00 -0.56 -1.89 103.07 106.87 1wh3 h GLY 32 Ca 0.55 -0.28 -0.03 0.00 0.00 0.00 0.00 47.33 47.57 1wh3 h GLY 32 CO -0.96 -0.19 -0.33 -2.00 0.00 0.00 0.00 176.54 173.06 1wh3 h LEU 33 N 0.53 -0.79 -0.90 3.11 5.85 0.76 -3.20 115.31 120.68 1wh3 h LEU 33 Ca 0.62 -0.00 0.12 0.00 0.84 0.00 0.00 57.88 59.46 1wh3 h LEU 33 Cb 1.30 0.20 -0.14 0.00 0.37 0.00 0.00 40.66 42.39 1wh3 h LEU 33 CO -0.40 -0.47 -0.44 0.11 -0.34 0.00 0.00 178.44 176.90 1wh3 h LYS 34 N -1.10 -0.05 -0.99 1.25 6.56 -1.24 0.72 116.57 121.73 1wh3 h LYS 34 Ca -0.10 0.00 0.15 0.00 -1.06 0.00 0.00 60.65 59.64 1wh3 h LYS 34 Cb 0.75 0.01 -0.16 0.00 -0.57 0.00 0.00 32.23 32.26 1wh3 h LYS 34 CO 0.16 -0.03 -0.41 0.94 -2.06 0.00 0.00 179.45 178.05 1wh3 n GLN 35 N -5.41 -0.25 -0.33 3.15 -0.06 -1.04 0.12 117.38 113.56 1wh3 n GLN 35 Ca 0.06 1.52 0.16 0.00 -2.00 0.00 0.00 57.00 56.74 1wh3 n GLN 35 Cb 0.36 -2.25 0.35 0.00 -4.06 0.00 0.00 30.24 24.63 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 0.53 0.00 3.69 4.20 -0.87 0.61 115.11 123.27 1wh3 h GLN 36 Ca 0.33 -0.03 -0.09 0.00 0.06 0.00 0.00 58.65 58.91 1wh3 h GLN 36 Cb 0.57 -0.12 -0.01 0.00 0.30 0.00 0.00 27.48 28.22 1wh3 h GLN 36 CO -0.98 0.35 -0.43 0.82 -0.67 0.00 0.00 178.83 177.92 1wh3 h ILE 37 N 0.55 1.16 0.07 2.54 2.04 0.10 -0.05 117.51 123.93 1wh3 h ILE 37 Ca 0.61 -1.56 -0.00 0.00 1.00 0.00 0.00 64.86 64.91 1wh3 h ILE 37 Cb 1.13 1.87 0.00 0.00 -0.74 0.00 0.00 36.82 39.09 1wh3 h ILE 37 CO -0.48 0.42 -0.03 -0.08 0.00 0.00 0.00 178.15 177.98 1wh3 h GLU 38 N 0.00 -0.09 0.00 2.37 4.22 0.15 0.19 114.58 121.41 1wh3 h GLU 38 Ca -0.00 0.01 -0.04 0.00 0.08 0.00 0.00 59.36 59.40 1wh3 h GLU 38 Cb 0.84 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.10 1wh3 h GLU 38 CO 0.06 0.41 -0.21 -0.44 -2.18 0.00 0.00 179.01 176.65 1wh3 h ASP 39 N -0.65 0.00 0.00 1.04 3.32 -1.21 0.51 116.42 119.43 1wh3 h ASP 39 Ca -0.01 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.04 1wh3 h ASP 39 Cb 0.54 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.09 1wh3 h ASP 39 CO 0.02 0.21 -0.00 1.56 -1.72 0.00 0.00 179.24 179.31 1wh3 h GLN 40 N 0.00 -0.00 0.13 3.56 1.08 -1.00 -3.41 115.11 115.47 1wh3 h GLN 40 Ca -0.00 0.00 -0.19 0.00 -1.45 0.00 0.00 58.65 57.01 1wh3 h GLN 40 Cb 0.80 0.00 0.02 0.00 -0.05 0.00 0.00 27.48 28.25 1wh3 h GLN 40 CO 0.03 -0.00 -0.86 1.96 -0.95 0.00 0.00 178.83 179.01 1wh3 h GLN 41 N -0.63 0.27 0.00 1.46 4.20 -1.06 -3.49 115.11 115.86 1wh3 h GLN 41 Ca -0.00 -0.47 0.00 0.00 0.06 0.00 0.00 58.65 58.24 1wh3 h GLN 41 Cb 0.00 0.17 0.00 0.00 0.30 0.00 0.00 27.48 27.95 1wh3 h GLN 41 CO 0.00 1.22 0.00 0.41 -0.67 0.00 0.00 178.83 179.79 1wh3 n GLY 42 N 1.67 1.84 3.75 3.46 0.00 0.18 -5.04 105.19 111.05 1wh3 n GLY 42 Ca -0.15 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.46 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 4.45 0.42 0.99 0.20 -1.24 -4.89 118.68 118.61 1wh3 s LEU 43 Ca 0.00 2.37 -0.24 0.00 0.69 0.00 0.00 54.13 56.95 1wh3 s LEU 43 Cb 0.00 -3.62 -0.08 0.00 -0.43 0.00 0.00 46.19 42.06 1wh3 s LEU 43 CO 0.00 -0.43 1.18 -2.16 -0.29 0.00 0.00 176.35 174.65 1wh3 s PRO 44 N -0.59 3.93 0.09 0.98 0.04 -1.26 -3.91 135.00 134.27 1wh3 s PRO 44 Ca 0.53 1.84 -0.28 0.00 0.04 0.00 0.00 61.00 63.12 1wh3 s PRO 44 Cb -0.35 -2.57 -0.15 0.00 0.04 0.00 0.00 34.50 31.47 1wh3 s PRO 44 CO 0.40 -0.43 1.67 0.87 0.04 0.00 0.00 177.00 179.55 1wh3 h LYS 45 N 2.40 -0.49 -0.39 4.56 1.57 -1.91 0.60 116.57 122.91 1wh3 h LYS 45 Ca -0.49 0.03 0.11 0.00 -1.87 0.00 0.00 60.65 58.44 1wh3 h LYS 45 Cb 1.24 0.11 -0.02 0.00 0.08 0.00 0.00 32.23 33.65 1wh3 h LYS 45 CO 0.62 -0.33 0.91 1.57 -0.57 0.00 0.00 179.45 181.65 1wh3 h LYS 46 N -0.51 0.00 0.00 3.15 -0.00 -2.02 0.05 116.57 117.24 1wh3 h LYS 46 Ca -0.03 0.00 -0.31 0.00 -0.00 0.00 0.00 60.65 60.31 1wh3 h LYS 46 Cb 0.43 0.00 -0.05 0.00 -0.00 0.00 0.00 32.23 32.61 1wh3 h LYS 46 CO 0.03 0.00 -1.94 1.04 -0.00 0.00 0.00 179.45 178.58 1wh3 n GLN 47 N -2.94 0.57 -1.67 0.07 1.13 -0.61 -4.91 117.38 109.00 1wh3 n GLN 47 Ca 0.08 0.31 -0.42 0.00 -1.94 0.00 0.00 57.00 55.03 1wh3 n GLN 47 Cb 1.04 -1.52 -0.03 0.00 0.11 0.00 0.00 30.24 29.84 1wh3 n GLN 47 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1wh3 n GLN 48 N -4.34 2.84 -3.97 -1.09 10.64 0.11 -3.28 117.38 118.27 1wh3 n GLN 48 Ca -0.41 1.04 -0.29 0.00 -1.83 0.00 0.00 57.00 55.51 1wh3 n GLN 48 Cb 0.75 -2.97 -0.17 0.00 -0.86 0.00 0.00 30.24 27.00 1wh3 n GLN 48 CO 0.00 0.00 0.00 -1.14 -1.83 0.00 0.00 177.06 174.09 1wh3 s GLN 49 N 3.78 1.99 -0.11 2.61 0.74 -1.17 -4.82 119.66 122.68 1wh3 s GLN 49 Ca 0.86 -0.50 -0.12 0.00 0.05 0.00 0.00 55.36 55.65 1wh3 s GLN 49 Cb -0.46 -1.99 -0.05 0.00 1.10 0.00 0.00 33.01 31.62 1wh3 s GLN 49 CO 0.40 -0.28 0.28 -0.51 -0.55 0.00 0.00 175.29 174.63 1wh3 s LEU 50 N 1.55 4.34 0.03 3.68 1.43 -1.26 -2.94 118.68 125.51 1wh3 s LEU 50 Ca 0.04 0.61 0.08 0.00 -1.03 0.00 0.00 54.13 53.83 1wh3 s LEU 50 Cb -0.13 -2.35 -0.03 0.00 0.03 0.00 0.00 46.19 43.71 1wh3 s LEU 50 CO -0.10 0.23 -0.24 -1.61 0.23 0.00 0.00 176.35 174.87 1wh3 s GLU 51 N -0.29 1.73 -0.08 1.70 2.02 -1.18 -3.63 118.70 118.97 1wh3 s GLU 51 Ca 0.18 -1.00 -0.05 0.00 0.02 0.00 0.00 54.97 54.11 1wh3 s GLU 51 Cb -0.14 -1.83 0.03 0.00 0.10 0.00 0.00 34.13 32.29 1wh3 s GLU 51 CO 0.06 0.48 0.20 0.12 0.02 0.00 0.00 175.26 176.14 1wh3 s PHE 52 N -0.74 -0.23 -0.73 1.61 5.36 -1.14 -3.95 117.98 118.15 1wh3 s PHE 52 Ca 0.10 0.58 0.00 0.00 -0.96 0.00 0.00 56.93 56.65 1wh3 s PHE 52 Cb -0.09 0.03 0.00 0.00 -0.34 0.00 0.00 43.02 42.62 1wh3 s PHE 52 CO 0.01 -0.15 0.00 1.04 -1.46 0.00 0.00 175.22 174.66 1wh3 n GLN 53 N 3.57 -2.14 -2.37 10.12 6.02 -1.26 0.86 117.38 132.17 1wh3 n GLN 53 Ca -0.19 0.41 -0.10 0.00 -0.01 0.00 0.00 57.00 57.11 1wh3 n GLN 53 Cb 0.56 -4.86 0.00 0.00 1.02 0.00 0.00 30.24 26.96 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 -0.55 0.03 2.78 1.08 0.00 -1.26 -5.02 105.19 102.25 1wh3 n GLY 54 Ca -0.09 -0.42 -0.23 0.00 0.00 0.00 0.00 46.02 45.28 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 -4.74 0.64 -0.25 1.61 -2.07 0.25 -5.10 119.66 109.99 1wh3 s GLN 55 Ca 0.06 0.09 -0.28 0.00 -1.82 0.00 0.00 55.36 53.40 1wh3 s GLN 55 Cb -0.03 -0.96 -0.03 0.00 -1.09 0.00 0.00 33.01 30.89 1wh3 s GLN 55 CO 0.08 -0.28 1.94 0.08 -1.32 0.00 0.00 175.29 175.78 1wh3 s VAL 56 N 1.87 3.31 0.71 3.63 1.01 -1.26 -2.89 120.40 126.78 1wh3 s VAL 56 Ca 0.04 0.32 -0.15 0.00 0.00 0.00 0.00 61.98 62.19 1wh3 s VAL 56 Cb -0.12 -3.39 0.03 0.00 0.00 0.00 0.00 36.38 32.90 1wh3 s VAL 56 CO -0.05 -0.23 1.18 -0.76 0.00 0.00 0.00 175.10 175.25 1wh3 s LEU 57 N 7.05 3.34 0.00 3.92 1.43 -1.24 -5.04 118.68 128.14 1wh3 s LEU 57 Ca 0.87 2.27 0.03 0.00 -1.03 0.00 0.00 54.13 56.27 1wh3 s LEU 57 Cb -0.28 -4.58 0.03 0.00 0.03 0.00 0.00 46.19 41.39 1wh3 s LEU 57 CO 0.34 -2.10 0.21 0.00 0.23 0.00 0.00 176.35 175.03 1wh3 n GLN 58 N -2.63 1.07 -0.10 1.70 1.13 -1.26 -4.97 117.38 112.33 1wh3 n GLN 58 Ca 0.13 -1.76 -0.11 0.00 -1.94 0.00 0.00 57.00 53.31 1wh3 n GLN 58 Cb 0.51 0.19 -0.15 0.00 0.11 0.00 0.00 30.24 30.90 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 -1.93 0.51 -0.71 1.08 5.75 -1.26 -4.29 116.55 115.70 1wh3 n ASP 59 Ca -0.01 -0.02 0.10 0.00 -0.01 0.00 0.00 54.79 54.85 1wh3 n ASP 59 Cb 0.32 0.76 0.32 0.00 -1.03 0.00 0.00 41.12 41.49 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 -2.80 0.30 -3.36 2.11 2.14 -1.26 -3.94 117.44 110.64 1wh3 n TRP 60 Ca -0.33 -0.15 -0.46 0.00 2.07 0.00 0.00 57.50 58.62 1wh3 n TRP 60 Cb 1.10 0.00 -0.02 0.00 -0.81 0.00 0.00 31.31 31.58 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 -1.50 6.67 0.68 5.67 1.02 -1.26 -5.02 118.68 124.94 1wh3 s LEU 61 Ca 0.33 -2.71 -0.17 0.00 0.02 0.00 0.00 54.13 51.59 1wh3 s LEU 61 Cb 0.18 -2.19 -0.15 0.00 0.02 0.00 0.00 46.19 44.06 1wh3 s LEU 61 CO 0.27 -0.56 -0.37 0.61 0.02 0.00 0.00 176.35 176.32 1wh3 n GLY 62 N 3.92 -3.72 0.26 -3.19 0.00 -1.26 -4.19 105.19 97.02 1wh3 n GLY 62 Ca 0.14 -0.40 -0.05 0.00 0.00 0.00 0.00 46.02 45.70 1wh3 n GLY 62 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1wh3 h LEU 63 N -0.36 -0.73 -0.92 0.99 4.07 -1.64 -0.90 115.31 115.82 1wh3 h LEU 63 Ca -0.42 0.16 0.04 0.00 0.08 0.00 0.00 57.88 57.75 1wh3 h LEU 63 Cb 1.38 0.39 -0.06 0.00 1.08 0.00 0.00 40.66 43.46 1wh3 h LEU 63 CO 0.35 -0.24 0.59 1.23 -1.08 0.00 0.00 178.44 179.29 1wh3 h GLY 64 N -0.13 1.35 -0.86 0.83 0.00 -1.87 -2.60 103.07 99.79 1wh3 h GLY 64 Ca 0.20 -0.45 0.29 0.00 0.00 0.00 0.00 47.33 47.37 1wh3 h GLY 64 CO -0.51 0.37 0.20 1.39 0.00 0.00 0.00 176.54 178.00 1wh3 n ILE 65 N -4.52 -0.36 0.03 2.60 2.08 -0.34 0.24 119.36 119.09 1wh3 n ILE 65 Ca 0.12 1.82 -0.21 0.00 0.56 0.00 0.00 62.75 65.05 1wh3 n ILE 65 Cb 0.11 -2.78 -0.14 0.00 -0.75 0.00 0.00 39.64 36.07 1wh3 n ILE 65 CO 0.00 0.00 0.00 1.88 0.56 0.00 0.00 176.55 178.99 1wh3 h TYR 66 N 0.00 0.49 0.00 1.39 0.05 -1.52 -3.49 116.97 113.89 1wh3 h TYR 66 Ca 0.61 -0.36 0.00 0.00 0.05 0.00 0.00 58.73 59.03 1wh3 h TYR 66 Cb 1.42 -0.02 0.00 0.00 1.01 0.00 0.00 36.73 39.14 1wh3 h TYR 66 CO -0.26 1.44 0.00 0.41 -1.05 0.00 0.00 178.16 178.70 1wh3 n GLY 67 N 1.70 1.65 3.75 3.88 0.00 0.14 -5.10 105.19 111.20 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 3.23 0.19 -0.61 1.01 -1.22 -5.03 121.20 116.77 1wh3 s ILE 68 Ca 0.00 1.08 0.06 0.00 0.00 0.00 0.00 60.65 61.79 1wh3 s ILE 68 Cb 0.00 -3.69 -0.04 0.00 0.01 0.00 0.00 42.46 38.75 1wh3 s ILE 68 CO 0.00 0.19 0.14 0.00 0.00 0.00 0.00 174.94 175.27 1wh3 s GLN 69 N -0.60 2.86 0.74 2.79 -2.07 -1.26 -4.84 119.66 117.28 1wh3 s GLN 69 Ca 0.53 -0.95 -0.15 0.00 -1.82 0.00 0.00 55.36 52.96 1wh3 s GLN 69 Cb -0.36 -2.59 0.04 0.00 -1.09 0.00 0.00 33.01 29.01 1wh3 s GLN 69 CO 0.41 0.46 1.23 -3.47 -1.32 0.00 0.00 175.29 172.59 1wh3 n ASP 70 N -0.58 1.45 -3.40 12.60 2.03 -1.26 -2.98 116.55 124.40 1wh3 n ASP 70 Ca -0.08 0.69 -0.23 0.00 0.52 0.00 0.00 54.79 55.69 1wh3 n ASP 70 Cb 0.56 -1.53 0.07 0.00 -0.72 0.00 0.00 41.12 39.50 1wh3 n ASP 70 CO 0.00 0.00 0.00 -1.20 -1.92 0.00 0.00 177.20 174.08 1wh3 n SER 71 N -2.61 -6.31 -4.95 1.67 7.64 0.39 -4.98 113.62 104.47 1wh3 n SER 71 Ca 0.15 -0.46 -0.23 0.00 1.01 0.00 0.00 58.87 59.33 1wh3 n SER 71 Cb 0.49 -4.99 0.01 0.00 -1.01 0.00 0.00 64.21 58.71 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 -3.14 5.95 -0.17 6.43 1.47 -1.16 -4.88 116.67 121.17 1wh3 s ASP 72 Ca 0.50 0.35 -0.03 0.00 1.18 0.00 0.00 52.55 54.55 1wh3 s ASP 72 Cb -0.22 -1.67 -0.02 0.00 -0.34 0.00 0.00 42.92 40.67 1wh3 s ASP 72 CO 0.62 -0.61 -0.06 -0.89 0.68 0.00 0.00 175.17 174.91 1wh3 s THR 73 N -2.51 3.53 -0.11 2.11 2.01 -1.26 -0.63 115.64 118.78 1wh3 s THR 73 Ca 0.46 -0.47 0.02 0.00 0.31 0.00 0.00 61.69 62.01 1wh3 s THR 73 Cb -0.10 -2.55 -0.01 0.00 0.01 0.00 0.00 72.50 69.85 1wh3 s THR 73 CO 0.38 0.48 -0.19 -0.76 -0.69 0.00 0.00 174.62 173.84 1wh3 s LEU 74 N 0.73 2.41 -0.02 4.42 1.43 0.95 -4.98 118.68 123.61 1wh3 s LEU 74 Ca -0.03 -0.43 -0.20 0.00 -1.03 0.00 0.00 54.13 52.44 1wh3 s LEU 74 Cb -0.15 -1.51 -0.05 0.00 0.03 0.00 0.00 46.19 44.52 1wh3 s LEU 74 CO 0.02 0.18 0.56 -0.63 0.23 0.00 0.00 176.35 176.71 1wh3 s ILE 75 N 0.25 4.97 -0.12 -0.59 -1.09 -1.25 0.06 121.20 123.42 1wh3 s ILE 75 Ca -0.13 1.17 -0.00 0.00 -2.23 0.00 0.00 60.65 59.46 1wh3 s ILE 75 Cb -0.16 -3.90 -0.02 0.00 -1.58 0.00 0.00 42.46 36.80 1wh3 s ILE 75 CO 0.07 0.41 -0.10 -0.22 -1.23 0.00 0.00 174.94 173.87 1wh3 s LEU 76 N -0.11 2.90 -0.07 2.97 2.96 -0.11 -3.09 118.68 124.13 1wh3 s LEU 76 Ca 0.30 -0.22 -0.03 0.00 -0.22 0.00 0.00 54.13 53.95 1wh3 s LEU 76 Cb -0.18 -1.66 0.04 0.00 0.50 0.00 0.00 46.19 44.90 1wh3 s LEU 76 CO 0.16 0.21 0.15 -0.44 -1.32 0.00 0.00 176.35 175.11 1wh3 s SER 77 N 0.08 0.01 0.62 3.68 0.01 -1.15 -3.20 113.70 113.75 1wh3 s SER 77 Ca -0.04 0.30 -0.16 0.00 1.31 0.00 0.00 55.95 57.36 1wh3 s SER 77 Cb -0.14 0.20 -0.02 0.00 0.21 0.00 0.00 66.02 66.27 1wh3 s SER 77 CO 0.04 -0.16 1.10 -0.54 0.41 0.00 0.00 173.24 174.09 1wh3 s LYS 78 N 1.34 3.04 -0.29 12.44 1.02 -1.26 -3.04 119.74 132.99 1wh3 s LYS 78 Ca -0.07 1.41 -0.29 0.00 0.02 0.00 0.00 55.97 57.03 1wh3 s LYS 78 Cb -0.12 -1.98 -0.00 0.00 -0.52 0.00 0.00 37.83 35.21 1wh3 s LYS 78 CO -0.06 -1.06 1.31 0.15 -0.92 0.00 0.00 175.35 174.77 1wh3 s LYS 79 N -3.89 3.93 0.33 1.68 -0.14 -1.21 -4.96 119.74 115.48 1wh3 s LYS 79 Ca 0.68 1.28 -0.24 0.00 -1.36 0.00 0.00 55.97 56.32 1wh3 s LYS 79 Cb -0.20 -3.88 -0.15 0.00 -1.68 0.00 0.00 37.83 31.92 1wh3 s LYS 79 CO 0.37 -1.10 0.43 1.63 -0.76 0.00 0.00 175.35 175.91 1wh3 n LYS 80 N 7.29 0.26 -0.90 1.68 5.02 -1.26 -4.62 118.16 125.62 1wh3 n LYS 80 Ca 0.15 0.09 0.10 0.00 -2.02 0.00 0.00 58.31 56.63 1wh3 n LYS 80 Cb 0.46 -1.20 -0.06 0.00 -0.02 0.00 0.00 35.03 34.22 1wh3 n LYS 80 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1wh3 n GLY 81 N 1.99 -3.14 3.73 0.72 0.00 -1.26 -4.83 105.19 102.40 1wh3 n GLY 81 Ca 0.13 -1.19 -0.41 0.00 0.00 0.00 0.00 46.02 44.55 1wh3 n GLY 81 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1wh3 s SER 82 N -5.92 7.21 0.50 1.61 1.04 -1.26 -5.01 113.70 111.86 1wh3 s SER 82 Ca 0.00 2.04 -0.21 0.00 0.48 0.00 0.00 55.95 58.25 1wh3 s SER 82 Cb 0.00 -2.59 -0.07 0.00 0.10 0.00 0.00 66.02 63.46 1wh3 s SER 82 CO 0.00 -0.30 1.14 -0.83 0.98 0.00 0.00 173.24 174.22 1wh3 s GLY 83 N 0.34 2.70 0.34 7.32 0.00 -1.26 -4.99 107.32 111.76 1wh3 s GLY 83 Ca 0.52 0.86 -0.28 0.00 0.00 0.00 0.00 44.72 45.82 1wh3 s GLY 83 CO 0.33 1.26 1.22 2.56 0.00 0.00 0.00 173.10 178.46 1wh3 s PRO 84 N -2.98 4.35 -0.03 2.90 0.04 -1.26 -5.05 135.00 132.96 1wh3 s PRO 84 Ca 0.68 2.01 0.06 0.00 0.04 0.00 0.00 61.00 63.79 1wh3 s PRO 84 Cb -0.25 -3.00 -0.01 0.00 0.04 0.00 0.00 34.50 31.27 1wh3 s PRO 84 CO 0.30 -0.12 -0.23 0.45 0.04 0.00 0.00 177.00 177.44 1wh3 s SER 85 N -0.76 2.73 1.01 6.66 0.15 -1.26 -5.14 113.70 117.10 1wh3 s SER 85 Ca 0.50 -0.44 -0.13 0.00 0.70 0.00 0.00 55.95 56.58 1wh3 s SER 85 Cb -0.35 -0.52 0.19 0.00 -1.71 0.00 0.00 66.02 63.63 1wh3 s SER 85 CO 0.46 0.25 1.10 -0.55 1.20 0.00 0.00 173.24 175.70 1wh3 s SER 86 N -0.32 2.54 0.00 5.45 0.15 -1.26 -5.34 113.70 114.91 1wh3 s SER 86 Ca 0.03 1.11 0.00 0.00 0.70 0.00 0.00 55.95 57.79 1wh3 s SER 86 Cb -0.11 -1.75 0.00 0.00 -1.71 0.00 0.00 66.02 62.45 1wh3 s SER 86 CO 0.01 -3.18 0.02 0.61 1.20 0.00 0.00 173.24 171.91