#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 -0.07 -0.10 1.61 0.01 -1.26 -5.15 113.70 108.75 1wh3 s SER 2 Ca 0.00 0.41 0.04 0.00 1.31 0.00 0.00 55.95 57.71 1wh3 s SER 2 Cb 0.00 0.32 0.00 0.00 0.21 0.00 0.00 66.02 66.55 1wh3 s SER 2 CO 0.00 -0.17 -0.24 -0.55 0.41 0.00 0.00 173.24 172.69 1wh3 s SER 3 N 1.39 3.08 0.00 2.44 0.15 -1.26 -4.87 113.70 114.63 1wh3 s SER 3 Ca -0.07 -0.56 0.00 0.00 0.70 0.00 0.00 55.95 56.01 1wh3 s SER 3 Cb -0.11 -1.41 0.00 0.00 -1.71 0.00 0.00 66.02 62.79 1wh3 s SER 3 CO -0.07 0.15 0.00 0.61 1.20 0.00 0.00 173.24 175.13 1wh3 n GLY 4 N 3.55 0.44 3.62 9.45 0.00 -1.26 -5.13 105.19 115.87 1wh3 n GLY 4 Ca -0.19 -0.54 -0.37 0.00 0.00 0.00 0.00 46.02 44.92 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 6.05 0.27 1.61 0.01 -1.26 -5.08 113.70 115.29 1wh3 s SER 5 Ca 0.00 0.04 0.09 0.00 1.31 0.00 0.00 55.95 57.39 1wh3 s SER 5 Cb 0.00 -2.11 -0.05 0.00 0.21 0.00 0.00 66.02 64.07 1wh3 s SER 5 CO 0.00 0.00 -0.12 -0.44 0.41 0.00 0.00 173.24 173.09 1wh3 s SER 6 N 1.44 3.04 0.00 2.44 0.01 -1.26 -5.12 113.70 114.26 1wh3 s SER 6 Ca 0.07 -1.10 0.00 0.00 1.31 0.00 0.00 55.95 56.23 1wh3 s SER 6 Cb -0.15 -0.22 0.00 0.00 0.21 0.00 0.00 66.02 65.87 1wh3 s SER 6 CO 0.08 -0.18 0.00 0.61 0.41 0.00 0.00 173.24 174.16 1wh3 n GLY 7 N -0.56 0.99 3.83 3.44 0.00 -1.26 -4.41 105.19 107.23 1wh3 n GLY 7 Ca -0.06 -1.93 -0.22 0.00 0.00 0.00 0.00 46.02 43.81 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 -1.76 2.60 -0.04 -0.61 -4.36 -1.21 -4.94 121.20 110.88 1wh3 s ILE 8 Ca 0.00 -1.45 0.06 0.00 -0.26 0.00 0.00 60.65 59.00 1wh3 s ILE 8 Cb 0.00 -3.01 -0.02 0.00 1.25 0.00 0.00 42.46 40.69 1wh3 s ILE 8 CO 0.00 -0.01 -0.21 -1.58 0.24 0.00 0.00 174.94 173.38 1wh3 s GLN 9 N -4.06 2.42 -0.07 0.37 2.00 -1.26 -2.73 119.66 116.33 1wh3 s GLN 9 Ca 0.46 -0.84 0.02 0.00 -2.00 0.00 0.00 55.36 53.00 1wh3 s GLN 9 Cb -0.01 -2.21 0.02 0.00 0.80 0.00 0.00 33.01 31.60 1wh3 s GLN 9 CO 0.26 0.51 -0.11 0.14 -0.50 0.00 0.00 175.29 175.60 1wh3 s VAL 10 N -0.48 1.04 -0.48 1.34 -7.23 -0.76 0.94 120.40 114.77 1wh3 s VAL 10 Ca 0.06 -0.41 -0.22 0.00 -1.81 0.00 0.00 61.98 59.60 1wh3 s VAL 10 Cb -0.11 -0.97 0.04 0.00 0.56 0.00 0.00 36.38 35.89 1wh3 s VAL 10 CO 0.01 0.34 0.75 -0.36 -0.31 0.00 0.00 175.10 175.53 1wh3 s PHE 11 N 0.79 2.98 -0.53 2.82 0.08 0.77 -1.05 117.98 123.83 1wh3 s PHE 11 Ca -0.12 -0.10 -0.22 0.00 0.12 0.00 0.00 56.93 56.61 1wh3 s PHE 11 Cb -0.15 -3.65 0.05 0.00 -0.57 0.00 0.00 43.02 38.70 1wh3 s PHE 11 CO 0.02 -1.05 0.80 0.08 -0.10 0.00 0.00 175.22 174.97 1wh3 s VAL 12 N 3.17 4.60 -0.32 -0.44 1.01 0.65 -0.49 120.40 128.58 1wh3 s VAL 12 Ca 0.25 -0.06 -0.25 0.00 0.00 0.00 0.00 61.98 61.91 1wh3 s VAL 12 Cb -0.14 -4.43 0.01 0.00 0.00 0.00 0.00 36.38 31.81 1wh3 s VAL 12 CO 0.18 -0.98 0.89 -0.75 0.00 0.00 0.00 175.10 174.44 1wh3 s LYS 13 N 3.37 3.95 0.54 2.72 2.20 -0.15 -2.17 119.74 130.21 1wh3 s LYS 13 Ca 0.24 0.69 -0.17 0.00 -0.36 0.00 0.00 55.97 56.37 1wh3 s LYS 13 Cb -0.15 -3.75 -0.06 0.00 -1.51 0.00 0.00 37.83 32.35 1wh3 s LYS 13 CO 0.16 -0.79 1.02 0.54 -0.36 0.00 0.00 175.35 175.92 1wh3 s ASN 14 N 1.69 6.24 0.00 1.43 2.20 -1.25 -2.02 114.94 123.23 1wh3 s ASN 14 Ca 0.37 1.72 0.14 0.00 -0.94 0.00 0.00 52.86 54.15 1wh3 s ASN 14 Cb -0.13 -2.53 0.64 0.00 -2.00 0.00 0.00 41.25 37.23 1wh3 s ASN 14 CO 0.15 -0.85 1.44 -0.81 -2.94 0.00 0.00 177.10 174.09 1wh3 n PRO 15 N -1.68 0.05 -0.12 3.55 -0.04 -1.25 -3.20 135.00 132.31 1wh3 n PRO 15 Ca 0.08 0.23 -0.26 0.00 -0.04 0.00 0.00 63.50 63.51 1wh3 n PRO 15 Cb 0.53 -1.50 -0.11 0.00 -0.04 0.00 0.00 33.50 32.39 1wh3 n PRO 15 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 1wh3 n ASP 16 N -1.45 1.92 0.00 3.54 8.00 -1.26 -5.09 116.55 122.21 1wh3 n ASP 16 Ca 0.04 0.36 0.00 0.00 0.71 0.00 0.00 54.79 55.90 1wh3 n ASP 16 Cb 0.15 -0.87 0.00 0.00 -0.02 0.00 0.00 41.12 40.39 1wh3 n ASP 16 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1wh3 n GLY 17 N 1.37 4.19 0.21 0.44 0.00 -1.19 -5.16 105.19 105.04 1wh3 n GLY 17 Ca -0.45 -0.48 0.00 0.00 0.00 0.00 0.00 46.02 45.09 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 -0.89 0.00 3.89 -0.02 0.00 -1.26 -4.82 105.19 102.09 1wh3 n GLY 18 Ca 0.00 -0.89 -0.32 0.00 0.00 0.00 0.00 46.02 44.81 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 6.55 0.14 1.61 1.04 -1.26 -3.91 113.70 117.87 1wh3 s SER 19 Ca 0.00 0.70 0.11 0.00 0.48 0.00 0.00 55.95 57.24 1wh3 s SER 19 Cb 0.00 -2.14 -0.04 0.00 0.10 0.00 0.00 66.02 63.94 1wh3 s SER 19 CO 0.00 0.07 -0.26 -0.31 0.98 0.00 0.00 173.24 173.72 1wh3 s TYR 20 N -1.61 2.33 -0.41 5.02 2.02 -0.92 -4.89 117.35 118.89 1wh3 s TYR 20 Ca 0.40 -0.37 -0.16 0.00 -0.37 0.00 0.00 57.07 56.58 1wh3 s TYR 20 Cb -0.12 -1.24 0.02 0.00 -0.40 0.00 0.00 41.96 40.21 1wh3 s TYR 20 CO 0.22 0.37 0.34 0.00 -1.57 0.00 0.00 175.55 174.91 1wh3 s ALA 21 N -1.16 3.47 0.15 3.71 0.00 -1.26 -0.25 121.76 126.42 1wh3 s ALA 21 Ca 0.15 -1.63 -0.00 0.00 0.00 0.00 0.00 51.96 50.48 1wh3 s ALA 21 Cb -0.10 -2.92 -0.04 0.00 0.00 0.00 0.00 23.12 20.06 1wh3 s ALA 21 CO 0.07 -1.46 0.33 0.71 0.00 0.00 0.00 175.76 175.41 1wh3 s TYR 22 N 1.82 3.49 -0.20 0.00 1.51 -0.22 -4.89 117.35 118.86 1wh3 s TYR 22 Ca 0.07 0.29 -0.02 0.00 -1.01 0.00 0.00 57.07 56.40 1wh3 s TYR 22 Cb -0.18 -1.81 -0.00 0.00 -0.11 0.00 0.00 41.96 39.86 1wh3 s TYR 22 CO 0.11 0.46 -0.09 0.00 -1.11 0.00 0.00 175.55 174.93 1wh3 s ALA 23 N -1.74 2.69 -0.19 3.71 0.00 -1.26 -1.83 121.76 123.14 1wh3 s ALA 23 Ca 0.37 -1.16 -0.08 0.00 0.00 0.00 0.00 51.96 51.09 1wh3 s ALA 23 Cb -0.12 -1.55 0.08 0.00 0.00 0.00 0.00 23.12 21.54 1wh3 s ALA 23 CO 0.28 -0.37 0.42 -1.50 0.00 0.00 0.00 175.76 174.59 1wh3 s ILE 24 N 1.36 -0.40 0.33 0.00 2.07 -1.10 -5.02 121.20 118.43 1wh3 s ILE 24 Ca 0.04 0.14 -0.27 0.00 -1.41 0.00 0.00 60.65 59.16 1wh3 s ILE 24 Cb -0.14 -0.65 -0.13 0.00 0.13 0.00 0.00 42.46 41.67 1wh3 s ILE 24 CO -0.05 0.06 0.96 -3.20 -1.91 0.00 0.00 174.94 170.80 1wh3 n ASN 25 N 4.95 1.06 0.28 4.50 5.15 -1.26 -3.32 115.26 126.62 1wh3 n ASN 25 Ca -0.14 1.12 0.18 0.00 -0.60 0.00 0.00 54.58 55.14 1wh3 n ASN 25 Cb 0.52 -1.28 0.71 0.00 -0.53 0.00 0.00 39.78 39.20 1wh3 n ASN 25 CO 0.00 0.00 0.00 1.55 1.40 0.00 0.00 177.26 180.21 1wh3 h PRO 26 N 1.77 0.00 -0.00 1.20 0.13 -1.92 -2.34 132.00 130.83 1wh3 h PRO 26 Ca -0.40 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.73 1wh3 h PRO 26 Cb 1.35 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.48 1wh3 h PRO 26 CO 0.59 0.00 -0.19 0.09 -0.23 0.00 0.00 178.00 178.26 1wh3 n ASN 27 N -3.09 0.63 -3.03 1.44 4.13 -1.26 -2.92 115.26 111.16 1wh3 n ASN 27 Ca 0.00 -0.59 -0.15 0.00 1.68 0.00 0.00 54.58 55.53 1wh3 n ASN 27 Cb 0.30 0.00 0.10 0.00 -1.54 0.00 0.00 39.78 38.64 1wh3 n ASN 27 CO 0.00 0.00 0.00 -0.24 0.28 0.00 0.00 177.26 177.30 1wh3 n SER 28 N -0.93 0.12 -4.90 6.41 2.88 -0.88 -4.87 113.62 111.44 1wh3 n SER 28 Ca 0.12 -1.29 -0.29 0.00 -1.33 0.00 0.00 58.87 56.08 1wh3 n SER 28 Cb 0.31 -0.51 -0.04 0.00 -0.75 0.00 0.00 64.21 63.22 1wh3 n SER 28 CO 0.00 0.00 0.00 -0.36 -1.23 0.00 0.00 175.04 173.45 1wh3 s PHE 29 N -2.41 3.47 0.05 0.66 0.08 -1.26 -3.36 117.98 115.20 1wh3 s PHE 29 Ca 0.39 0.64 -0.25 0.00 0.12 0.00 0.00 56.93 57.83 1wh3 s PHE 29 Cb -0.01 -2.09 -0.17 0.00 -0.57 0.00 0.00 43.02 40.18 1wh3 s PHE 29 CO 0.27 0.25 1.54 0.82 -0.10 0.00 0.00 175.22 178.00 1wh3 h ILE 30 N 1.58 1.08 -0.05 0.64 1.08 -1.65 -2.55 117.51 117.65 1wh3 h ILE 30 Ca -0.47 -0.43 0.01 0.00 -0.39 0.00 0.00 64.86 63.58 1wh3 h ILE 30 Cb 1.18 1.37 -0.00 0.00 -3.07 0.00 0.00 36.82 36.30 1wh3 h ILE 30 CO 0.68 0.11 0.06 0.25 -0.69 0.00 0.00 178.15 178.56 1wh3 h LEU 31 N -0.25 0.00 -2.37 1.44 6.46 -1.72 -0.86 115.31 118.00 1wh3 h LEU 31 Ca -0.01 0.00 -0.01 0.00 -0.12 0.00 0.00 57.88 57.75 1wh3 h LEU 31 Cb 0.23 0.00 -0.00 0.00 -0.73 0.00 0.00 40.66 40.16 1wh3 h LEU 31 CO 0.01 0.00 -0.04 1.23 -0.62 0.00 0.00 178.44 179.02 1wh3 h GLY 32 N 0.00 0.00 0.27 3.75 0.00 -1.77 -2.77 103.07 102.55 1wh3 h GLY 32 Ca 0.02 0.00 -0.06 0.00 0.00 0.00 0.00 47.33 47.29 1wh3 h GLY 32 CO -0.00 0.00 -0.28 -2.00 0.00 0.00 0.00 176.54 174.26 1wh3 h LEU 33 N 0.00 0.17 -0.84 3.11 5.85 -1.23 -3.33 115.31 119.03 1wh3 h LEU 33 Ca -0.00 -0.95 0.21 0.00 0.84 0.00 0.00 57.88 57.98 1wh3 h LEU 33 Cb 0.14 -0.05 -0.14 0.00 0.37 0.00 0.00 40.66 40.98 1wh3 h LEU 33 CO 0.00 1.11 0.19 0.11 -0.34 0.00 0.00 178.44 179.52 1wh3 h LYS 34 N -0.74 0.20 -0.60 1.25 6.56 -1.57 0.33 116.57 121.99 1wh3 h LYS 34 Ca -0.05 -0.01 0.12 0.00 -1.06 0.00 0.00 60.65 59.65 1wh3 h LYS 34 Cb 1.19 -0.04 -0.12 0.00 -0.57 0.00 0.00 32.23 32.69 1wh3 h LYS 34 CO 0.05 0.13 -0.21 0.37 -2.06 0.00 0.00 179.45 177.73 1wh3 h GLN 35 N 0.20 -0.06 -0.94 3.15 5.75 -1.65 0.38 115.11 121.95 1wh3 h GLN 35 Ca 0.51 0.00 0.21 0.00 -0.15 0.00 0.00 58.65 59.23 1wh3 h GLN 35 Cb 0.99 0.01 -0.07 0.00 1.07 0.00 0.00 27.48 29.48 1wh3 h GLN 35 CO -0.64 -0.04 0.61 1.96 -2.65 0.00 0.00 178.83 178.08 1wh3 h GLN 36 N -0.06 0.43 0.00 1.69 4.20 -1.07 0.33 115.11 120.63 1wh3 h GLN 36 Ca 0.28 -0.03 -0.16 0.00 0.06 0.00 0.00 58.65 58.80 1wh3 h GLN 36 Cb 0.49 -0.10 -0.02 0.00 0.30 0.00 0.00 27.48 28.15 1wh3 h GLN 36 CO -0.65 0.28 -0.75 0.82 -0.67 0.00 0.00 178.83 177.87 1wh3 h ILE 37 N 0.44 1.53 -0.21 2.54 2.04 -0.23 -2.05 117.51 121.56 1wh3 h ILE 37 Ca 0.50 -2.58 -0.08 0.00 1.00 0.00 0.00 64.86 63.70 1wh3 h ILE 37 Cb 1.20 2.40 -0.00 0.00 -0.74 0.00 0.00 36.82 39.68 1wh3 h ILE 37 CO -0.21 0.73 -0.17 -0.08 0.00 0.00 0.00 178.15 178.42 1wh3 h GLU 38 N 0.00 0.49 0.00 2.37 4.22 0.90 0.22 114.58 122.78 1wh3 h GLU 38 Ca -0.01 -0.24 -0.07 0.00 0.08 0.00 0.00 59.36 59.12 1wh3 h GLU 38 Cb 1.34 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.58 1wh3 h GLU 38 CO 0.10 0.81 -0.32 -0.44 -2.18 0.00 0.00 179.01 176.98 1wh3 h ASP 39 N 0.17 0.00 0.00 1.04 3.32 -1.30 0.40 116.42 120.05 1wh3 h ASP 39 Ca 0.04 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.09 1wh3 h ASP 39 Cb 0.70 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.25 1wh3 h ASP 39 CO 0.04 0.32 -0.14 1.56 -1.72 0.00 0.00 179.24 179.30 1wh3 h GLN 40 N 0.00 0.00 0.11 3.56 1.08 -1.27 -3.41 115.11 115.18 1wh3 h GLN 40 Ca -0.00 0.00 -0.17 0.00 -1.45 0.00 0.00 58.65 57.03 1wh3 h GLN 40 Cb 0.98 0.00 0.01 0.00 -0.05 0.00 0.00 27.48 28.42 1wh3 h GLN 40 CO 0.04 0.00 -0.76 1.96 -0.95 0.00 0.00 178.83 179.12 1wh3 h GLN 41 N -0.97 0.23 0.00 1.46 1.08 -0.68 -3.49 115.11 112.74 1wh3 h GLN 41 Ca 0.00 -0.39 0.00 0.00 -1.45 0.00 0.00 58.65 56.81 1wh3 h GLN 41 Cb 0.14 0.15 0.00 0.00 -0.05 0.00 0.00 27.48 27.71 1wh3 h GLN 41 CO 0.00 1.19 0.00 0.41 -0.95 0.00 0.00 178.83 179.48 1wh3 n GLY 42 N 1.66 1.30 3.75 3.46 0.00 0.14 -5.03 105.19 110.47 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 4.36 0.39 0.99 0.20 -1.25 -4.85 118.68 118.52 1wh3 s LEU 43 Ca 0.00 2.83 -0.26 0.00 0.69 0.00 0.00 54.13 57.39 1wh3 s LEU 43 Cb 0.00 -3.63 -0.09 0.00 -0.43 0.00 0.00 46.19 42.04 1wh3 s LEU 43 CO 0.00 -0.80 1.19 -2.16 -0.29 0.00 0.00 176.35 174.29 1wh3 s PRO 44 N -0.64 4.09 0.15 0.98 0.04 -1.26 -3.92 135.00 134.44 1wh3 s PRO 44 Ca 0.60 1.91 -0.17 0.00 0.04 0.00 0.00 61.00 63.38 1wh3 s PRO 44 Cb -0.45 -2.74 0.03 0.00 0.04 0.00 0.00 34.50 31.37 1wh3 s PRO 44 CO 0.47 -0.31 1.78 0.87 0.04 0.00 0.00 177.00 179.86 1wh3 h LYS 45 N 2.76 0.39 0.00 4.56 1.57 -1.89 -0.79 116.57 123.17 1wh3 h LYS 45 Ca -0.49 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.27 1wh3 h LYS 45 Cb 1.23 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 33.46 1wh3 h LYS 45 CO 0.63 0.25 0.55 1.57 -0.57 0.00 0.00 179.45 181.88 1wh3 h LYS 46 N 0.40 0.00 0.00 3.15 2.10 -2.00 -0.85 116.57 119.36 1wh3 h LYS 46 Ca 0.14 0.00 -0.46 0.00 -2.00 0.00 0.00 60.65 58.34 1wh3 h LYS 46 Cb 0.03 0.00 -0.07 0.00 -0.90 0.00 0.00 32.23 31.29 1wh3 h LYS 46 CO -0.08 0.00 -2.53 1.04 -2.00 0.00 0.00 179.45 175.88 1wh3 n GLN 47 N -2.61 0.59 -2.05 0.07 1.13 -0.41 -4.72 117.38 109.38 1wh3 n GLN 47 Ca -0.01 0.26 -0.41 0.00 -1.94 0.00 0.00 57.00 54.90 1wh3 n GLN 47 Cb 0.57 -1.50 -0.02 0.00 0.11 0.00 0.00 30.24 29.41 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 -2.51 4.25 -0.19 -1.09 -2.07 -0.32 0.78 119.66 118.51 1wh3 s GLN 48 Ca -0.39 2.26 -0.04 0.00 -1.82 0.00 0.00 55.36 55.38 1wh3 s GLN 48 Cb 0.14 -3.00 0.09 0.00 -1.09 0.00 0.00 33.01 29.15 1wh3 s GLN 48 CO 0.50 -0.29 0.26 -1.14 -1.32 0.00 0.00 175.29 173.29 1wh3 s GLN 49 N -1.91 0.21 -0.05 9.60 0.74 -0.74 -4.83 119.66 122.67 1wh3 s GLN 49 Ca 0.51 0.37 -0.20 0.00 0.05 0.00 0.00 55.36 56.09 1wh3 s GLN 49 Cb -0.41 -0.85 -0.05 0.00 1.10 0.00 0.00 33.01 32.81 1wh3 s GLN 49 CO 0.54 -0.58 0.57 -0.51 -0.55 0.00 0.00 175.29 174.76 1wh3 s LEU 50 N 2.38 4.35 0.13 3.68 1.43 -1.26 -2.84 118.68 126.55 1wh3 s LEU 50 Ca 0.07 1.04 0.08 0.00 -1.03 0.00 0.00 54.13 54.29 1wh3 s LEU 50 Cb -0.15 -2.86 -0.04 0.00 0.03 0.00 0.00 46.19 43.17 1wh3 s LEU 50 CO -0.12 0.04 -0.10 -1.61 0.23 0.00 0.00 176.35 174.78 1wh3 s GLU 51 N 0.24 2.07 -0.15 1.70 2.02 -1.17 -3.91 118.70 119.51 1wh3 s GLU 51 Ca 0.30 -1.12 -0.08 0.00 0.02 0.00 0.00 54.97 54.10 1wh3 s GLU 51 Cb -0.17 -2.24 0.06 0.00 0.10 0.00 0.00 34.13 31.87 1wh3 s GLU 51 CO 0.15 0.48 0.35 0.12 0.02 0.00 0.00 175.26 176.38 1wh3 s PHE 52 N -1.36 -0.51 -1.25 1.61 5.36 -1.15 -3.84 117.98 116.84 1wh3 s PHE 52 Ca 0.22 1.11 0.00 0.00 -0.96 0.00 0.00 56.93 57.30 1wh3 s PHE 52 Cb -0.10 0.18 0.00 0.00 -0.34 0.00 0.00 43.02 42.76 1wh3 s PHE 52 CO 0.14 -0.31 0.00 1.04 -1.46 0.00 0.00 175.22 174.63 1wh3 n GLN 53 N 4.31 -1.73 -2.20 10.12 6.02 -1.26 0.01 117.38 132.65 1wh3 n GLN 53 Ca -0.23 0.70 -0.08 0.00 -0.01 0.00 0.00 57.00 57.38 1wh3 n GLN 53 Cb 0.54 -5.12 -0.00 0.00 1.02 0.00 0.00 30.24 26.68 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 -0.53 0.07 2.85 1.08 0.00 -1.26 -5.03 105.19 102.37 1wh3 n GLY 54 Ca -0.14 -0.54 -0.22 0.00 0.00 0.00 0.00 46.02 45.11 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 -4.47 0.85 -0.30 1.61 -2.07 0.10 -5.10 119.66 110.28 1wh3 s GLN 55 Ca 0.01 -0.04 -0.28 0.00 -1.82 0.00 0.00 55.36 53.23 1wh3 s GLN 55 Cb -0.01 -1.00 -0.02 0.00 -1.09 0.00 0.00 33.01 30.89 1wh3 s GLN 55 CO 0.02 -0.19 1.86 0.08 -1.32 0.00 0.00 175.29 175.73 1wh3 s VAL 56 N 1.44 3.41 -0.09 3.63 1.01 -1.26 -2.93 120.40 125.61 1wh3 s VAL 56 Ca -0.03 0.42 -0.29 0.00 0.00 0.00 0.00 61.98 62.08 1wh3 s VAL 56 Cb -0.13 -3.54 -0.06 0.00 0.00 0.00 0.00 36.38 32.65 1wh3 s VAL 56 CO -0.03 -0.33 1.83 -0.76 0.00 0.00 0.00 175.10 175.81 1wh3 s LEU 57 N 6.96 4.13 0.00 3.92 1.43 -1.25 -4.98 118.68 128.89 1wh3 s LEU 57 Ca 0.83 2.19 -0.21 0.00 -1.03 0.00 0.00 54.13 55.91 1wh3 s LEU 57 Cb -0.25 -3.53 0.32 0.00 0.03 0.00 0.00 46.19 42.77 1wh3 s LEU 57 CO 0.34 -1.20 0.89 0.00 0.23 0.00 0.00 176.35 176.61 1wh3 n GLN 58 N 7.63 -3.93 -0.09 1.70 1.13 -1.26 -4.90 117.38 117.66 1wh3 n GLN 58 Ca 0.20 -1.45 -0.11 0.00 -1.94 0.00 0.00 57.00 53.70 1wh3 n GLN 58 Cb 0.43 -1.63 -0.11 0.00 0.11 0.00 0.00 30.24 29.03 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 -5.22 1.58 -0.62 1.08 8.00 -1.26 -4.16 116.55 115.95 1wh3 n ASP 59 Ca 0.13 -0.05 0.06 0.00 0.71 0.00 0.00 54.79 55.65 1wh3 n ASP 59 Cb 0.55 0.39 0.19 0.00 -0.02 0.00 0.00 41.12 42.23 1wh3 n ASP 59 CO 0.00 0.00 0.00 -2.67 -0.39 0.00 0.00 177.20 174.14 1wh3 n TRP 60 N -2.81 0.42 -4.05 1.24 2.14 -1.26 -3.97 117.44 109.15 1wh3 n TRP 60 Ca -0.31 -0.21 -0.35 0.00 2.07 0.00 0.00 57.50 58.71 1wh3 n TRP 60 Cb 0.97 0.00 -0.13 0.00 -0.81 0.00 0.00 31.31 31.35 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 -1.10 3.25 0.85 5.67 1.02 -1.26 -5.01 118.68 122.10 1wh3 s LEU 61 Ca 0.25 -0.21 -0.11 0.00 0.02 0.00 0.00 54.13 54.07 1wh3 s LEU 61 Cb 0.13 -1.83 0.10 0.00 0.02 0.00 0.00 46.19 44.61 1wh3 s LEU 61 CO 0.17 0.06 1.09 -0.83 0.02 0.00 0.00 176.35 176.86 1wh3 s GLY 62 N 1.05 1.62 0.22 -3.19 0.00 -1.26 -2.88 107.32 102.87 1wh3 s GLY 62 Ca 0.02 -0.08 -0.08 0.00 0.00 0.00 0.00 44.72 44.58 1wh3 s GLY 62 CO 0.02 0.37 1.79 1.41 0.00 0.00 0.00 173.10 176.70 1wh3 h LEU 63 N -1.36 0.51 -0.70 0.66 4.07 -1.53 -2.14 115.31 114.82 1wh3 h LEU 63 Ca -0.48 0.04 -0.02 0.00 0.08 0.00 0.00 57.88 57.50 1wh3 h LEU 63 Cb 1.27 -0.05 -0.03 0.00 1.08 0.00 0.00 40.66 42.93 1wh3 h LEU 63 CO 0.56 0.31 0.34 1.23 -1.08 0.00 0.00 178.44 179.80 1wh3 h GLY 64 N 0.64 1.07 -0.56 0.83 0.00 -1.88 -1.22 103.07 101.96 1wh3 h GLY 64 Ca 0.32 -0.52 0.34 0.00 0.00 0.00 0.00 47.33 47.46 1wh3 h GLY 64 CO -0.22 0.50 0.74 -2.22 0.00 0.00 0.00 176.54 175.34 1wh3 h ILE 65 N 0.97 0.34 0.12 2.60 5.03 -1.72 -0.25 117.51 124.60 1wh3 h ILE 65 Ca 0.24 -0.09 -0.34 0.00 -0.12 0.00 0.00 64.86 64.55 1wh3 h ILE 65 Cb 0.11 0.07 -0.01 0.00 -3.03 0.00 0.00 36.82 33.95 1wh3 h ILE 65 CO -0.03 0.05 -1.85 1.88 -0.68 0.00 0.00 178.15 177.51 1wh3 h TYR 66 N 0.25 0.47 0.00 1.37 0.05 -1.47 -3.50 116.97 114.15 1wh3 h TYR 66 Ca 0.69 -0.34 0.00 0.00 0.05 0.00 0.00 58.73 59.13 1wh3 h TYR 66 Cb 1.97 -0.02 0.00 0.00 1.01 0.00 0.00 36.73 39.69 1wh3 h TYR 66 CO -0.00 1.73 0.00 0.41 -1.05 0.00 0.00 178.16 179.25 1wh3 n GLY 67 N 1.90 1.45 3.77 3.88 0.00 -0.11 -5.09 105.19 111.00 1wh3 n GLY 67 Ca -0.31 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.34 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 3.04 0.10 -0.61 1.01 -1.15 -5.04 121.20 116.55 1wh3 s ILE 68 Ca 0.00 0.85 0.03 0.00 0.00 0.00 0.00 60.65 61.52 1wh3 s ILE 68 Cb 0.00 -3.46 -0.04 0.00 0.01 0.00 0.00 42.46 38.97 1wh3 s ILE 68 CO 0.00 0.05 0.14 -1.10 0.00 0.00 0.00 174.94 174.03 1wh3 s GLN 69 N -2.44 3.07 0.64 2.79 -0.21 -1.26 -4.90 119.66 117.34 1wh3 s GLN 69 Ca 0.60 -0.66 -0.16 0.00 0.02 0.00 0.00 55.36 55.15 1wh3 s GLN 69 Cb -0.31 -2.80 -0.01 0.00 1.00 0.00 0.00 33.01 30.89 1wh3 s GLN 69 CO 0.39 0.55 1.15 0.34 -2.12 0.00 0.00 175.29 175.61 1wh3 s ASP 70 N -2.65 5.02 -1.70 5.90 2.15 -1.26 -3.08 116.67 121.05 1wh3 s ASP 70 Ca 0.31 2.19 -0.01 0.00 0.43 0.00 0.00 52.55 55.47 1wh3 s ASP 70 Cb -0.12 -2.57 0.00 0.00 -0.30 0.00 0.00 42.92 39.93 1wh3 s ASP 70 CO 0.24 -1.70 0.13 -1.20 -0.17 0.00 0.00 175.17 172.48 1wh3 n SER 71 N -2.13 -5.87 -4.81 -0.34 7.64 0.27 -4.93 113.62 103.45 1wh3 n SER 71 Ca 0.12 -0.08 -0.24 0.00 1.01 0.00 0.00 58.87 59.68 1wh3 n SER 71 Cb 0.51 -4.84 0.08 0.00 -1.01 0.00 0.00 64.21 58.95 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 -2.21 4.67 -0.13 6.43 -4.77 -1.18 -4.82 116.67 114.66 1wh3 s ASP 72 Ca 0.06 0.14 0.01 0.00 -3.30 0.00 0.00 52.55 49.46 1wh3 s ASP 72 Cb -0.03 -0.73 -0.01 0.00 -1.09 0.00 0.00 42.92 41.07 1wh3 s ASP 72 CO 0.08 -1.65 -0.16 -0.89 0.70 0.00 0.00 175.17 173.25 1wh3 s THR 73 N -3.16 2.79 -0.08 2.11 2.01 -1.26 -0.16 115.64 117.88 1wh3 s THR 73 Ca 0.62 -0.75 0.05 0.00 0.31 0.00 0.00 61.69 61.91 1wh3 s THR 73 Cb -0.09 -2.15 -0.00 0.00 0.01 0.00 0.00 72.50 70.27 1wh3 s THR 73 CO 0.44 0.53 -0.23 -0.76 -0.69 0.00 0.00 174.62 173.90 1wh3 s LEU 74 N 0.44 2.05 0.12 4.42 1.43 0.36 -4.95 118.68 122.54 1wh3 s LEU 74 Ca -0.11 -0.52 -0.27 0.00 -1.03 0.00 0.00 54.13 52.20 1wh3 s LEU 74 Cb -0.16 -1.34 -0.07 0.00 0.03 0.00 0.00 46.19 44.65 1wh3 s LEU 74 CO 0.05 0.18 0.82 -0.63 0.23 0.00 0.00 176.35 177.01 1wh3 s ILE 75 N 0.19 4.50 -0.21 -0.59 -1.09 -1.25 -0.97 121.20 121.78 1wh3 s ILE 75 Ca -0.13 1.79 -0.06 0.00 -2.23 0.00 0.00 60.65 60.02 1wh3 s ILE 75 Cb -0.16 -4.18 -0.02 0.00 -1.58 0.00 0.00 42.46 36.51 1wh3 s ILE 75 CO 0.07 0.42 0.02 -0.22 -1.23 0.00 0.00 174.94 173.99 1wh3 s LEU 76 N -0.50 3.30 -0.10 2.97 2.96 -0.85 -3.01 118.68 123.44 1wh3 s LEU 76 Ca 0.40 -0.20 -0.04 0.00 -0.22 0.00 0.00 54.13 54.06 1wh3 s LEU 76 Cb -0.22 -1.85 0.05 0.00 0.50 0.00 0.00 46.19 44.67 1wh3 s LEU 76 CO 0.26 0.04 0.22 -0.44 -1.32 0.00 0.00 176.35 175.11 1wh3 s SER 77 N 1.14 0.04 0.59 3.68 0.01 -1.13 -3.96 113.70 114.08 1wh3 s SER 77 Ca 0.03 0.46 -0.18 0.00 1.31 0.00 0.00 55.95 57.58 1wh3 s SER 77 Cb -0.14 0.41 -0.04 0.00 0.21 0.00 0.00 66.02 66.46 1wh3 s SER 77 CO 0.02 -0.19 1.12 -1.59 0.41 0.00 0.00 173.24 173.01 1wh3 s LYS 78 N 1.64 3.14 -0.17 12.44 -2.85 -1.26 -1.79 119.74 130.90 1wh3 s LYS 78 Ca -0.05 1.51 -0.29 0.00 -1.00 0.00 0.00 55.97 56.14 1wh3 s LYS 78 Cb -0.11 -1.99 -0.04 0.00 -2.06 0.00 0.00 37.83 33.63 1wh3 s LYS 78 CO -0.08 -1.00 1.69 0.15 0.10 0.00 0.00 175.35 176.21 1wh3 s LYS 79 N -3.62 3.84 0.16 1.78 1.02 0.23 -4.90 119.74 118.26 1wh3 s LYS 79 Ca 0.70 1.85 -0.21 0.00 0.02 0.00 0.00 55.97 58.33 1wh3 s LYS 79 Cb -0.22 -4.06 0.07 0.00 -0.52 0.00 0.00 37.83 33.10 1wh3 s LYS 79 CO 0.33 -1.24 1.62 -0.22 -0.92 0.00 0.00 175.35 174.91 1wh3 h LYS 80 N 10.80 -0.21 0.00 1.68 3.64 -1.92 -3.44 116.57 127.13 1wh3 h LYS 80 Ca -0.36 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.03 1wh3 h LYS 80 Cb 1.17 0.05 0.00 0.00 -0.41 0.00 0.00 32.23 33.04 1wh3 h LYS 80 CO 0.98 -0.14 0.00 0.41 -2.27 0.00 0.00 179.45 178.44 1wh3 n GLY 81 N -1.40 -1.80 0.36 5.01 0.00 -1.26 -5.05 105.19 101.06 1wh3 n GLY 81 Ca 0.01 0.75 -0.05 0.00 0.00 0.00 0.00 46.02 46.73 1wh3 n GLY 81 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 1wh3 h SER 82 N 0.00 -1.29 -3.81 1.61 0.87 -1.99 -3.47 113.55 105.48 1wh3 h SER 82 Ca 0.00 0.25 0.00 0.00 -1.23 0.00 0.00 61.79 60.81 1wh3 h SER 82 Cb 0.00 0.64 0.00 0.00 -0.44 0.00 0.00 62.40 62.60 1wh3 h SER 82 CO 0.00 -0.30 0.00 0.61 -0.53 0.00 0.00 176.83 176.61 1wh3 n GLY 83 N -1.44 4.57 3.74 5.77 0.00 -1.26 -5.11 105.19 111.46 1wh3 n GLY 83 Ca 0.05 -1.27 -0.41 0.00 0.00 0.00 0.00 46.02 44.39 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 -3.62 4.41 -0.08 1.61 0.04 -1.26 -5.00 135.00 131.09 1wh3 s PRO 84 Ca 0.00 2.05 -0.25 0.00 0.04 0.00 0.00 61.00 62.84 1wh3 s PRO 84 Cb 0.00 -3.18 -0.03 0.00 0.04 0.00 0.00 34.50 31.34 1wh3 s PRO 84 CO 0.00 -0.20 0.79 0.45 0.04 0.00 0.00 177.00 178.09 1wh3 s SER 85 N 0.10 7.05 0.14 6.66 0.15 -1.26 -5.05 113.70 121.49 1wh3 s SER 85 Ca 0.54 1.27 -0.20 0.00 0.70 0.00 0.00 55.95 58.26 1wh3 s SER 85 Cb -0.36 -2.45 -0.07 0.00 -1.71 0.00 0.00 66.02 61.42 1wh3 s SER 85 CO 0.41 -0.23 0.65 -0.55 1.20 0.00 0.00 173.24 174.72 1wh3 s SER 86 N 0.95 7.11 0.00 5.45 0.15 -1.26 -5.35 113.70 120.75 1wh3 s SER 86 Ca 0.40 1.36 0.00 0.00 0.70 0.00 0.00 55.95 58.42 1wh3 s SER 86 Cb -0.18 -2.40 0.00 0.00 -1.71 0.00 0.00 66.02 61.73 1wh3 s SER 86 CO 0.18 0.18 0.14 0.61 1.20 0.00 0.00 173.24 175.55