#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 5.59 0.64 1.61 0.01 -1.26 -5.07 113.70 115.22 1wh3 s SER 2 Ca 0.00 -2.60 0.01 0.00 1.31 0.00 0.00 55.95 54.67 1wh3 s SER 2 Cb 0.00 -1.94 0.09 0.00 0.21 0.00 0.00 66.02 64.38 1wh3 s SER 2 CO 0.00 -0.47 0.89 -0.44 0.41 0.00 0.00 173.24 173.63 1wh3 s SER 3 N 1.37 4.76 0.00 2.44 0.01 -1.26 -5.00 113.70 116.02 1wh3 s SER 3 Ca 0.15 -0.28 0.00 0.00 1.31 0.00 0.00 55.95 57.13 1wh3 s SER 3 Cb -0.20 -0.30 0.00 0.00 0.21 0.00 0.00 66.02 65.73 1wh3 s SER 3 CO -0.04 -1.55 0.00 0.61 0.41 0.00 0.00 173.24 172.67 1wh3 n GLY 4 N -2.60 -1.96 3.44 3.44 0.00 -1.26 -4.85 105.19 101.41 1wh3 n GLY 4 Ca 0.12 -1.04 -0.51 0.00 0.00 0.00 0.00 46.02 44.59 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 -0.26 2.07 -3.79 1.61 3.41 -1.26 -4.91 113.62 110.49 1wh3 n SER 5 Ca 0.00 0.45 -0.11 0.00 -0.26 0.00 0.00 58.87 58.94 1wh3 n SER 5 Cb 0.00 -1.24 -0.08 0.00 -0.26 0.00 0.00 64.21 62.63 1wh3 n SER 5 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1wh3 s SER 6 N 7.13 -0.06 0.18 4.04 0.01 -1.26 -5.13 113.70 118.61 1wh3 s SER 6 Ca 1.10 -0.24 0.00 0.00 1.31 0.00 0.00 55.95 58.11 1wh3 s SER 6 Cb -0.90 0.32 0.00 0.00 0.21 0.00 0.00 66.02 65.66 1wh3 s SER 6 CO 0.50 -0.58 0.00 0.61 0.41 0.00 0.00 173.24 174.19 1wh3 n GLY 7 N 0.68 -2.06 3.78 3.44 0.00 -1.26 -4.72 105.19 105.05 1wh3 n GLY 7 Ca -0.19 -1.34 -0.31 0.00 0.00 0.00 0.00 46.02 44.18 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 -1.52 4.56 -0.26 -0.61 -4.36 0.28 -4.88 121.20 114.41 1wh3 s ILE 8 Ca 0.00 -0.73 -0.12 0.00 -0.26 0.00 0.00 60.65 59.54 1wh3 s ILE 8 Cb 0.00 -3.18 -0.05 0.00 1.25 0.00 0.00 42.46 40.48 1wh3 s ILE 8 CO 0.00 0.15 0.24 -1.58 0.24 0.00 0.00 174.94 173.99 1wh3 s GLN 9 N -2.33 4.03 -0.13 0.37 0.74 -1.26 -2.73 119.66 118.35 1wh3 s GLN 9 Ca 0.29 -0.18 0.03 0.00 0.05 0.00 0.00 55.36 55.55 1wh3 s GLN 9 Cb -0.12 -3.61 0.00 0.00 1.10 0.00 0.00 33.01 30.38 1wh3 s GLN 9 CO 0.21 -0.11 -0.21 0.14 -0.55 0.00 0.00 175.29 174.77 1wh3 s VAL 10 N 1.55 2.20 -0.50 1.34 -7.23 -1.04 0.18 120.40 116.91 1wh3 s VAL 10 Ca 0.10 -0.95 -0.22 0.00 -1.81 0.00 0.00 61.98 59.11 1wh3 s VAL 10 Cb -0.15 -1.87 0.04 0.00 0.56 0.00 0.00 36.38 34.96 1wh3 s VAL 10 CO 0.08 0.55 0.75 -0.36 -0.31 0.00 0.00 175.10 175.81 1wh3 s PHE 11 N 0.61 2.96 -0.54 2.82 0.08 0.87 -1.46 117.98 123.34 1wh3 s PHE 11 Ca -0.11 -0.19 -0.24 0.00 0.12 0.00 0.00 56.93 56.50 1wh3 s PHE 11 Cb -0.16 -3.69 0.04 0.00 -0.57 0.00 0.00 43.02 38.64 1wh3 s PHE 11 CO 0.03 -1.10 0.94 0.08 -0.10 0.00 0.00 175.22 175.07 1wh3 s VAL 12 N 3.17 4.40 -0.13 -0.44 1.01 0.13 -0.29 120.40 128.24 1wh3 s VAL 12 Ca 0.23 0.35 -0.27 0.00 0.00 0.00 0.00 61.98 62.29 1wh3 s VAL 12 Cb -0.15 -4.52 -0.01 0.00 0.00 0.00 0.00 36.38 31.69 1wh3 s VAL 12 CO 0.17 -1.07 0.92 -0.75 0.00 0.00 0.00 175.10 174.36 1wh3 s LYS 13 N 3.92 4.37 0.72 2.72 2.20 0.13 -1.97 119.74 131.83 1wh3 s LYS 13 Ca 0.31 1.20 -0.14 0.00 -0.36 0.00 0.00 55.97 56.99 1wh3 s LYS 13 Cb -0.12 -3.55 0.03 0.00 -1.51 0.00 0.00 37.83 32.68 1wh3 s LYS 13 CO 0.20 -0.31 1.13 -0.80 -0.36 0.00 0.00 175.35 175.22 1wh3 s ASN 14 N 1.11 4.61 0.11 1.43 -0.87 0.12 -1.66 114.94 119.79 1wh3 s ASN 14 Ca 0.43 2.05 -0.14 0.00 -1.57 0.00 0.00 52.86 53.64 1wh3 s ASN 14 Cb -0.17 -2.55 -0.08 0.00 -0.02 0.00 0.00 41.25 38.42 1wh3 s ASN 14 CO 0.15 -1.97 1.43 1.55 -2.57 0.00 0.00 177.10 175.69 1wh3 h PRO 15 N -0.43 0.73 0.17 -0.60 0.13 -1.66 -3.31 132.00 127.04 1wh3 h PRO 15 Ca -0.46 -0.39 -0.24 0.00 -0.87 0.00 0.00 66.00 64.05 1wh3 h PRO 15 Cb 1.26 0.01 0.02 0.00 0.13 0.00 0.00 31.00 32.42 1wh3 h PRO 15 CO 0.52 1.01 -1.06 -0.44 -0.23 0.00 0.00 178.00 177.79 1wh3 h ASP 16 N 0.49 0.56 0.00 1.44 3.32 -1.93 -3.49 116.42 116.81 1wh3 h ASP 16 Ca 0.05 -0.94 0.00 0.00 0.02 0.00 0.00 57.03 56.16 1wh3 h ASP 16 Cb 0.87 -0.18 0.00 0.00 0.22 0.00 0.00 39.33 40.24 1wh3 h ASP 16 CO 0.07 1.51 0.00 0.61 -1.72 0.00 0.00 179.24 179.71 1wh3 n GLY 17 N 1.69 2.22 0.00 2.75 0.00 -1.25 -5.19 105.19 105.42 1wh3 n GLY 17 Ca -0.16 0.35 0.00 0.00 0.00 0.00 0.00 46.02 46.21 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 2.88 3.57 -0.02 0.00 -1.26 -4.77 105.19 105.58 1wh3 n GLY 18 Ca 0.00 -1.52 -0.01 0.00 0.00 0.00 0.00 46.02 44.48 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 -0.88 0.10 1.61 1.04 -1.26 0.16 113.70 114.47 1wh3 s SER 19 Ca 0.00 1.24 0.08 0.00 0.48 0.00 0.00 55.95 57.76 1wh3 s SER 19 Cb 0.00 1.87 -0.04 0.00 0.10 0.00 0.00 66.02 67.95 1wh3 s SER 19 CO 0.00 -0.18 -0.16 -0.31 0.98 0.00 0.00 173.24 173.57 1wh3 s TYR 20 N 2.43 2.59 -0.41 5.02 2.02 -0.83 -4.91 117.35 123.27 1wh3 s TYR 20 Ca -0.06 -0.23 -0.16 0.00 -0.37 0.00 0.00 57.07 56.25 1wh3 s TYR 20 Cb -0.08 -1.39 0.02 0.00 -0.40 0.00 0.00 41.96 40.11 1wh3 s TYR 20 CO -0.18 0.38 0.36 0.00 -1.57 0.00 0.00 175.55 174.53 1wh3 s ALA 21 N -1.13 3.46 0.33 3.71 0.00 -1.26 -0.70 121.76 126.17 1wh3 s ALA 21 Ca 0.18 -1.61 0.03 0.00 0.00 0.00 0.00 51.96 50.56 1wh3 s ALA 21 Cb -0.11 -2.95 -0.02 0.00 0.00 0.00 0.00 23.12 20.04 1wh3 s ALA 21 CO 0.10 -1.49 0.49 0.71 0.00 0.00 0.00 175.76 175.57 1wh3 s TYR 22 N 1.87 3.36 -0.12 0.00 1.51 -0.53 -4.94 117.35 118.51 1wh3 s TYR 22 Ca 0.08 0.10 -0.01 0.00 -1.01 0.00 0.00 57.07 56.23 1wh3 s TYR 22 Cb -0.18 -1.88 0.03 0.00 -0.11 0.00 0.00 41.96 39.82 1wh3 s TYR 22 CO 0.12 0.12 -0.06 0.00 -1.11 0.00 0.00 175.55 174.62 1wh3 s ALA 23 N -2.22 1.25 -0.07 3.71 0.00 -1.26 -2.49 121.76 120.68 1wh3 s ALA 23 Ca 0.40 -0.52 -0.20 0.00 0.00 0.00 0.00 51.96 51.64 1wh3 s ALA 23 Cb -0.09 -0.92 0.04 0.00 0.00 0.00 0.00 23.12 22.15 1wh3 s ALA 23 CO 0.33 -0.48 0.47 -1.50 0.00 0.00 0.00 175.76 174.57 1wh3 s ILE 24 N 1.74 0.02 0.28 0.00 2.07 -1.11 -4.99 121.20 119.21 1wh3 s ILE 24 Ca 0.04 -0.20 -0.29 0.00 -1.41 0.00 0.00 60.65 58.79 1wh3 s ILE 24 Cb -0.13 -0.75 -0.10 0.00 0.13 0.00 0.00 42.46 41.62 1wh3 s ILE 24 CO -0.08 -0.11 1.24 0.21 -1.91 0.00 0.00 174.94 174.29 1wh3 s ASN 25 N -0.84 6.96 0.00 4.50 3.84 -1.26 -0.56 114.94 127.58 1wh3 s ASN 25 Ca -0.09 2.47 0.15 0.00 0.21 0.00 0.00 52.86 55.60 1wh3 s ASN 25 Cb -0.03 -2.63 0.71 0.00 -0.55 0.00 0.00 41.25 38.75 1wh3 s ASN 25 CO 0.05 -0.41 1.41 -0.81 -2.79 0.00 0.00 177.10 174.55 1wh3 n PRO 26 N 1.47 0.17 -0.02 0.43 -0.04 -1.26 -2.33 135.00 133.41 1wh3 n PRO 26 Ca 0.01 0.17 -0.06 0.00 -0.04 0.00 0.00 63.50 63.58 1wh3 n PRO 26 Cb 0.43 -1.50 -0.13 0.00 -0.04 0.00 0.00 33.50 32.26 1wh3 n PRO 26 CO 0.00 0.00 0.00 -1.71 -0.04 0.00 0.00 175.50 173.75 1wh3 n ASN 27 N -1.33 0.72 -4.63 3.54 2.85 -1.26 -3.16 115.26 111.99 1wh3 n ASN 27 Ca 0.06 0.34 -0.28 0.00 -0.11 0.00 0.00 54.58 54.59 1wh3 n ASN 27 Cb 0.13 0.18 0.20 0.00 1.24 0.00 0.00 39.78 41.53 1wh3 n ASN 27 CO 0.00 0.00 0.00 -0.55 -2.11 0.00 0.00 177.26 174.60 1wh3 s SER 28 N -5.90 2.13 1.10 1.20 0.15 -0.99 -4.89 113.70 106.51 1wh3 s SER 28 Ca -0.05 1.22 -0.18 0.00 0.70 0.00 0.00 55.95 57.63 1wh3 s SER 28 Cb 0.08 -1.91 0.26 0.00 -1.71 0.00 0.00 66.02 62.74 1wh3 s SER 28 CO 0.82 -3.44 1.26 0.49 1.20 0.00 0.00 173.24 173.57 1wh3 n PHE 29 N -4.38 -3.97 -0.03 3.44 3.72 -1.26 -3.48 117.46 111.50 1wh3 n PHE 29 Ca 0.04 -1.12 -0.16 0.00 -0.05 0.00 0.00 57.45 56.16 1wh3 n PHE 29 Cb 0.57 -1.09 -0.14 0.00 -0.94 0.00 0.00 39.48 37.89 1wh3 n PHE 29 CO 0.00 0.00 0.00 0.82 -0.05 0.00 0.00 176.76 177.53 1wh3 h ILE 30 N -2.15 1.68 -0.97 4.37 1.08 -0.58 -3.33 117.51 117.62 1wh3 h ILE 30 Ca -0.43 -2.42 0.31 0.00 -0.39 0.00 0.00 64.86 61.94 1wh3 h ILE 30 Cb 1.23 3.31 -0.17 0.00 -3.07 0.00 0.00 36.82 38.12 1wh3 h ILE 30 CO 0.29 0.65 0.30 0.25 -0.69 0.00 0.00 178.15 178.95 1wh3 h LEU 31 N -0.77 -0.01 -0.84 1.44 5.85 -1.78 0.52 115.31 119.72 1wh3 h LEU 31 Ca -0.06 0.24 0.17 0.00 0.84 0.00 0.00 57.88 59.08 1wh3 h LEU 31 Cb 1.24 0.33 -0.11 0.00 0.37 0.00 0.00 40.66 42.49 1wh3 h LEU 31 CO 0.05 -0.31 0.38 1.23 -0.34 0.00 0.00 178.44 179.45 1wh3 h GLY 32 N 0.09 1.37 1.02 3.75 0.00 -1.91 0.09 103.07 107.47 1wh3 h GLY 32 Ca 0.68 -0.19 -0.03 0.00 0.00 0.00 0.00 47.33 47.79 1wh3 h GLY 32 CO -0.78 -0.14 0.33 -2.00 0.00 0.00 0.00 176.54 173.95 1wh3 h LEU 33 N 0.49 0.96 0.39 3.11 5.85 -0.12 -3.06 115.31 122.92 1wh3 h LEU 33 Ca 0.48 -0.15 -0.02 0.00 0.84 0.00 0.00 57.88 59.04 1wh3 h LEU 33 Cb 0.80 -0.25 0.00 0.00 0.37 0.00 0.00 40.66 41.58 1wh3 h LEU 33 CO -0.44 0.84 -0.19 0.11 -0.34 0.00 0.00 178.44 178.42 1wh3 h LYS 34 N 1.02 -0.51 -0.97 1.25 6.56 -0.90 -2.88 116.57 120.15 1wh3 h LYS 34 Ca 0.25 0.03 0.31 0.00 -1.06 0.00 0.00 60.65 60.18 1wh3 h LYS 34 Cb 0.15 0.12 -0.17 0.00 -0.57 0.00 0.00 32.23 31.76 1wh3 h LYS 34 CO -0.03 -0.28 0.29 0.37 -2.06 0.00 0.00 179.45 177.75 1wh3 h GLN 35 N -0.63 0.08 -0.64 3.15 5.75 -1.14 1.35 115.11 123.04 1wh3 h GLN 35 Ca -0.05 -0.01 0.01 0.00 -0.15 0.00 0.00 58.65 58.45 1wh3 h GLN 35 Cb 0.46 -0.02 -0.03 0.00 1.07 0.00 0.00 27.48 28.96 1wh3 h GLN 35 CO 0.09 0.06 0.42 1.96 -2.65 0.00 0.00 178.83 178.71 1wh3 h GLN 36 N 0.09 0.83 -0.27 1.69 4.20 -1.41 -1.45 115.11 118.77 1wh3 h GLN 36 Ca 0.68 -0.05 -0.12 0.00 0.06 0.00 0.00 58.65 59.22 1wh3 h GLN 36 Cb 1.57 -0.19 -0.01 0.00 0.30 0.00 0.00 27.48 29.15 1wh3 h GLN 36 CO -0.78 0.55 -0.33 0.82 -0.67 0.00 0.00 178.83 178.42 1wh3 h ILE 37 N 0.85 1.28 -0.12 2.54 2.04 0.18 -2.67 117.51 121.62 1wh3 h ILE 37 Ca 0.24 -1.44 -0.14 0.00 1.00 0.00 0.00 64.86 64.51 1wh3 h ILE 37 Cb -0.07 1.43 -0.01 0.00 -0.74 0.00 0.00 36.82 37.42 1wh3 h ILE 37 CO -0.05 0.46 -0.53 -0.08 0.00 0.00 0.00 178.15 177.95 1wh3 h GLU 38 N 0.50 0.34 0.00 2.37 4.22 -0.63 0.31 114.58 121.69 1wh3 h GLU 38 Ca 0.06 -0.21 0.00 0.00 0.08 0.00 0.00 59.36 59.29 1wh3 h GLU 38 Cb 0.81 0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.08 1wh3 h GLU 38 CO 0.07 0.79 0.00 -0.25 -2.18 0.00 0.00 179.01 177.43 1wh3 n ASP 39 N -3.94 0.05 -0.05 1.04 8.00 -0.62 -0.47 116.55 120.56 1wh3 n ASP 39 Ca -0.02 0.51 -0.08 0.00 0.71 0.00 0.00 54.79 55.91 1wh3 n ASP 39 Cb 0.57 -0.52 -0.03 0.00 -0.02 0.00 0.00 41.12 41.13 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 -1.55 0.35 0.15 -1.24 1.13 -1.00 -4.69 117.38 110.53 1wh3 n GLN 40 Ca 0.06 0.14 0.03 0.00 -1.94 0.00 0.00 57.00 55.29 1wh3 n GLN 40 Cb 0.29 -1.11 0.08 0.00 0.11 0.00 0.00 30.24 29.61 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 -0.65 0.00 0.00 -1.09 4.20 -0.54 -3.47 115.11 113.56 1wh3 h GLN 41 Ca -0.07 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.64 1wh3 h GLN 41 Cb 0.76 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.54 1wh3 h GLN 41 CO -0.04 0.47 0.00 0.41 -0.67 0.00 0.00 178.83 179.00 1wh3 n GLY 42 N 1.08 3.26 3.76 3.46 0.00 0.38 -5.02 105.19 112.12 1wh3 n GLY 42 Ca 0.02 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.63 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 4.46 0.67 0.99 0.20 -1.26 -4.90 118.68 118.84 1wh3 s LEU 43 Ca 0.00 2.56 -0.15 0.00 0.69 0.00 0.00 54.13 57.24 1wh3 s LEU 43 Cb 0.00 -3.64 0.00 0.00 -0.43 0.00 0.00 46.19 42.12 1wh3 s LEU 43 CO 0.00 -0.43 1.11 -2.16 -0.29 0.00 0.00 176.35 174.58 1wh3 s PRO 44 N -1.61 2.76 0.01 0.98 0.04 -1.26 -4.00 135.00 131.93 1wh3 s PRO 44 Ca 0.48 1.37 -0.24 0.00 0.04 0.00 0.00 61.00 62.65 1wh3 s PRO 44 Cb -0.38 -1.95 -0.17 0.00 0.04 0.00 0.00 34.50 32.04 1wh3 s PRO 44 CO 0.49 -1.28 1.37 0.87 0.04 0.00 0.00 177.00 178.49 1wh3 h LYS 45 N -0.07 0.10 -0.11 4.56 1.57 -1.92 -1.81 116.57 118.89 1wh3 h LYS 45 Ca -0.46 -0.04 0.03 0.00 -1.87 0.00 0.00 60.65 58.31 1wh3 h LYS 45 Cb 1.24 -0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.55 1wh3 h LYS 45 CO 0.54 0.47 0.72 1.57 -0.57 0.00 0.00 179.45 182.17 1wh3 h LYS 46 N -0.28 0.00 0.01 3.15 2.10 -2.02 0.37 116.57 119.90 1wh3 h LYS 46 Ca 0.01 0.00 -0.39 0.00 -2.00 0.00 0.00 60.65 58.27 1wh3 h LYS 46 Cb 0.43 0.00 -0.07 0.00 -0.90 0.00 0.00 32.23 31.70 1wh3 h LYS 46 CO 0.01 0.00 -2.43 1.04 -2.00 0.00 0.00 179.45 176.07 1wh3 n GLN 47 N -2.79 0.66 -2.37 0.07 1.13 -1.07 -4.83 117.38 108.18 1wh3 n GLN 47 Ca 0.01 0.15 -0.38 0.00 -1.94 0.00 0.00 57.00 54.85 1wh3 n GLN 47 Cb 0.77 -1.54 -0.03 0.00 0.11 0.00 0.00 30.24 29.56 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 -2.52 4.16 -0.07 -1.09 -2.07 0.13 0.13 119.66 118.32 1wh3 s GLN 48 Ca -0.33 1.76 -0.03 0.00 -1.82 0.00 0.00 55.36 54.94 1wh3 s GLN 48 Cb 0.09 -2.72 0.04 0.00 -1.09 0.00 0.00 33.01 29.33 1wh3 s GLN 48 CO 0.62 -0.21 0.10 -1.14 -1.32 0.00 0.00 175.29 173.35 1wh3 s GLN 49 N -2.23 -0.02 -0.13 9.60 0.74 -0.85 -4.86 119.66 121.92 1wh3 s GLN 49 Ca 0.55 0.37 -0.03 0.00 0.05 0.00 0.00 55.36 56.31 1wh3 s GLN 49 Cb -0.29 -0.62 -0.03 0.00 1.10 0.00 0.00 33.01 33.17 1wh3 s GLN 49 CO 0.36 -0.37 -0.01 -0.51 -0.55 0.00 0.00 175.29 174.21 1wh3 s LEU 50 N 2.21 3.45 0.18 3.68 1.43 -1.26 -2.61 118.68 125.75 1wh3 s LEU 50 Ca 0.04 0.00 0.11 0.00 -1.03 0.00 0.00 54.13 53.25 1wh3 s LEU 50 Cb -0.13 -1.82 -0.04 0.00 0.03 0.00 0.00 46.19 44.23 1wh3 s LEU 50 CO -0.05 0.25 -0.23 -1.61 0.23 0.00 0.00 176.35 174.95 1wh3 s GLU 51 N -0.12 1.43 -0.04 1.70 2.02 -1.16 -3.13 118.70 119.40 1wh3 s GLU 51 Ca 0.04 -1.46 -0.01 0.00 0.02 0.00 0.00 54.97 53.55 1wh3 s GLU 51 Cb -0.13 -1.70 0.03 0.00 0.10 0.00 0.00 34.13 32.43 1wh3 s GLU 51 CO 0.02 0.37 0.08 0.12 0.02 0.00 0.00 175.26 175.87 1wh3 s PHE 52 N -1.68 -0.04 -0.88 1.61 5.36 0.10 -3.79 117.98 118.66 1wh3 s PHE 52 Ca 0.18 0.27 0.00 0.00 -0.96 0.00 0.00 56.93 56.42 1wh3 s PHE 52 Cb -0.08 -0.20 0.00 0.00 -0.34 0.00 0.00 43.02 42.40 1wh3 s PHE 52 CO 0.08 -0.13 0.00 1.04 -1.46 0.00 0.00 175.22 174.76 1wh3 n GLN 53 N 4.29 -2.27 -2.44 10.12 6.02 -1.26 -0.09 117.38 131.75 1wh3 n GLN 53 Ca -0.26 0.50 -0.03 0.00 -0.01 0.00 0.00 57.00 57.21 1wh3 n GLN 53 Cb 0.51 -5.05 0.01 0.00 1.02 0.00 0.00 30.24 26.72 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 -0.70 0.62 2.92 1.08 0.00 -1.26 -5.06 105.19 102.79 1wh3 n GLY 54 Ca -0.12 -0.64 -0.12 0.00 0.00 0.00 0.00 46.02 45.14 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 -4.82 0.09 -0.05 1.61 -2.07 0.87 -5.14 119.66 110.16 1wh3 s GLN 55 Ca 0.05 -0.05 -0.29 0.00 -1.82 0.00 0.00 55.36 53.24 1wh3 s GLN 55 Cb -0.02 0.04 -0.02 0.00 -1.09 0.00 0.00 33.01 31.91 1wh3 s GLN 55 CO 0.06 -0.01 0.94 0.08 -1.32 0.00 0.00 175.29 175.04 1wh3 s VAL 56 N -0.23 4.87 0.12 3.63 1.01 -1.26 -0.72 120.40 127.82 1wh3 s VAL 56 Ca -0.03 1.95 -0.25 0.00 0.00 0.00 0.00 61.98 63.65 1wh3 s VAL 56 Cb -0.02 -4.27 -0.07 0.00 0.00 0.00 0.00 36.38 32.02 1wh3 s VAL 56 CO -0.00 0.12 0.77 -0.76 0.00 0.00 0.00 175.10 175.23 1wh3 s LEU 57 N 1.35 4.54 0.18 3.92 1.43 -1.18 -4.98 118.68 123.94 1wh3 s LEU 57 Ca 0.48 1.57 0.06 0.00 -1.03 0.00 0.00 54.13 55.21 1wh3 s LEU 57 Cb -0.20 -3.27 -0.04 0.00 0.03 0.00 0.00 46.19 42.72 1wh3 s LEU 57 CO 0.23 0.14 0.14 -1.10 0.23 0.00 0.00 176.35 175.99 1wh3 s GLN 58 N -0.75 2.87 0.01 1.70 -1.52 -1.26 -4.92 119.66 115.79 1wh3 s GLN 58 Ca 0.37 -0.92 -0.16 0.00 -1.95 0.00 0.00 55.36 52.70 1wh3 s GLN 58 Cb -0.22 -2.61 -0.09 0.00 -0.22 0.00 0.00 33.01 29.87 1wh3 s GLN 58 CO 0.25 0.47 0.99 0.22 -0.25 0.00 0.00 175.29 176.97 1wh3 h ASP 59 N 2.28 -0.49 -1.18 5.90 3.58 -1.97 -2.96 116.42 121.58 1wh3 h ASP 59 Ca -0.48 0.02 0.34 0.00 0.42 0.00 0.00 57.03 57.33 1wh3 h ASP 59 Cb 1.21 0.13 -0.05 0.00 1.72 0.00 0.00 39.33 42.34 1wh3 h ASP 59 CO 0.62 -0.28 0.99 4.11 -2.88 0.00 0.00 179.24 181.81 1wh3 h TRP 60 N -0.72 0.00 -4.33 0.28 0.09 -1.99 -3.10 115.95 106.18 1wh3 h TRP 60 Ca -0.06 0.00 -0.50 0.00 0.09 0.00 0.00 58.89 58.42 1wh3 h TRP 60 Cb 0.44 0.00 0.10 0.00 0.08 0.00 0.00 29.16 29.78 1wh3 h TRP 60 CO 0.08 0.00 0.36 -0.51 0.09 0.00 0.00 178.44 178.46 1wh3 s LEU 61 N -7.62 2.83 0.30 0.11 1.43 -1.12 -4.84 118.68 109.77 1wh3 s LEU 61 Ca -0.04 1.39 0.10 0.00 -1.03 0.00 0.00 54.13 54.55 1wh3 s LEU 61 Cb 0.20 -4.13 -0.05 0.00 0.03 0.00 0.00 46.19 42.24 1wh3 s LEU 61 CO 0.70 -1.68 -0.09 -0.83 0.23 0.00 0.00 176.35 174.68 1wh3 s GLY 62 N -3.94 1.91 0.32 -3.19 0.00 -1.26 -0.30 107.32 100.86 1wh3 s GLY 62 Ca 0.59 -1.87 0.03 0.00 0.00 0.00 0.00 44.72 43.47 1wh3 s GLY 62 CO 0.54 -1.90 1.90 1.41 0.00 0.00 0.00 173.10 175.05 1wh3 h LEU 63 N 2.03 0.84 -0.11 0.66 4.07 -1.75 -2.13 115.31 118.91 1wh3 h LEU 63 Ca -0.42 0.02 -0.24 0.00 0.08 0.00 0.00 57.88 57.32 1wh3 h LEU 63 Cb 1.25 -0.16 0.01 0.00 1.08 0.00 0.00 40.66 42.85 1wh3 h LEU 63 CO 0.63 0.51 -0.95 1.23 -1.08 0.00 0.00 178.44 178.78 1wh3 h GLY 64 N 0.93 0.67 -0.33 0.83 0.00 -1.83 -1.83 103.07 101.52 1wh3 h GLY 64 Ca 0.41 -1.12 0.26 0.00 0.00 0.00 0.00 47.33 46.88 1wh3 h GLY 64 CO -0.17 0.99 0.46 -2.22 0.00 0.00 0.00 176.54 175.60 1wh3 h ILE 65 N 0.36 0.41 0.06 2.60 1.08 -1.70 -1.49 117.51 118.82 1wh3 h ILE 65 Ca -0.09 -0.13 -0.07 0.00 -0.39 0.00 0.00 64.86 64.17 1wh3 h ILE 65 Cb 1.58 -0.01 0.01 0.00 -3.07 0.00 0.00 36.82 35.33 1wh3 h ILE 65 CO 0.18 0.07 -0.33 1.88 -0.69 0.00 0.00 178.15 179.26 1wh3 h TYR 66 N 0.38 0.21 0.00 1.37 0.05 -1.58 -3.49 116.97 113.91 1wh3 h TYR 66 Ca 0.63 -0.16 0.00 0.00 0.05 0.00 0.00 58.73 59.25 1wh3 h TYR 66 Cb 1.28 -0.01 0.00 0.00 1.01 0.00 0.00 36.73 39.01 1wh3 h TYR 66 CO -0.10 1.12 0.00 0.41 -1.05 0.00 0.00 178.16 178.55 1wh3 n GLY 67 N 1.63 0.93 3.76 3.88 0.00 -0.56 -5.12 105.19 109.72 1wh3 n GLY 67 Ca -0.12 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.49 1wh3 n GLY 67 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1wh3 n ILE 68 N 0.00 1.86 -4.47 -0.61 5.41 -0.71 -5.00 119.36 115.84 1wh3 n ILE 68 Ca 0.00 -0.46 -0.28 0.00 1.00 0.00 0.00 62.75 63.01 1wh3 n ILE 68 Cb 0.00 -1.90 -0.09 0.00 -0.71 0.00 0.00 39.64 36.94 1wh3 n ILE 68 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1wh3 s GLN 69 N -1.84 2.10 0.82 0.38 -2.07 -1.26 -4.71 119.66 113.08 1wh3 s GLN 69 Ca 0.55 -2.09 -0.11 0.00 -1.82 0.00 0.00 55.36 51.89 1wh3 s GLN 69 Cb -0.50 -1.74 0.09 0.00 -1.09 0.00 0.00 33.01 29.77 1wh3 s GLN 69 CO 0.61 -0.17 1.09 0.16 -1.32 0.00 0.00 175.29 175.66 1wh3 s ASP 70 N -3.84 4.12 -1.58 12.60 -4.77 -1.26 -3.68 116.67 118.27 1wh3 s ASP 70 Ca 0.30 1.57 -0.12 0.00 -3.30 0.00 0.00 52.55 51.01 1wh3 s ASP 70 Cb 0.06 -2.29 0.10 0.00 -1.09 0.00 0.00 42.92 39.70 1wh3 s ASP 70 CO 0.16 -2.24 0.70 -1.20 0.70 0.00 0.00 175.17 173.29 1wh3 n SER 71 N -3.63 -2.57 -4.94 2.11 7.64 0.49 -4.91 113.62 107.81 1wh3 n SER 71 Ca 0.08 -0.97 -0.20 0.00 1.01 0.00 0.00 58.87 58.79 1wh3 n SER 71 Cb 0.55 -3.04 -0.01 0.00 -1.01 0.00 0.00 64.21 60.70 1wh3 n SER 71 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1wh3 s ASP 72 N -3.65 5.67 -0.28 6.43 -1.08 -1.20 -4.90 116.67 117.66 1wh3 s ASP 72 Ca 0.49 -0.34 -0.05 0.00 -0.52 0.00 0.00 52.55 52.13 1wh3 s ASP 72 Cb -0.26 -1.05 0.02 0.00 -1.46 0.00 0.00 42.92 40.16 1wh3 s ASP 72 CO 0.90 -0.45 0.02 -0.89 0.52 0.00 0.00 175.17 175.27 1wh3 s THR 73 N -2.25 3.50 -0.13 1.71 2.01 -1.26 -0.09 115.64 119.13 1wh3 s THR 73 Ca 0.45 -0.85 -0.05 0.00 0.31 0.00 0.00 61.69 61.55 1wh3 s THR 73 Cb -0.08 -2.80 -0.04 0.00 0.01 0.00 0.00 72.50 69.59 1wh3 s THR 73 CO 0.30 0.12 0.06 -0.76 -0.69 0.00 0.00 174.62 173.64 1wh3 s LEU 74 N 1.42 3.87 -0.10 4.42 1.43 0.60 -4.96 118.68 125.36 1wh3 s LEU 74 Ca 0.01 0.20 -0.19 0.00 -1.03 0.00 0.00 54.13 53.12 1wh3 s LEU 74 Cb -0.17 -1.93 -0.04 0.00 0.03 0.00 0.00 46.19 44.07 1wh3 s LEU 74 CO -0.00 0.31 0.53 -0.63 0.23 0.00 0.00 176.35 176.79 1wh3 s ILE 75 N -0.46 5.14 -0.10 -0.59 -1.09 -1.25 0.22 121.20 123.06 1wh3 s ILE 75 Ca 0.10 1.07 0.04 0.00 -2.23 0.00 0.00 60.65 59.62 1wh3 s ILE 75 Cb -0.12 -3.87 0.00 0.00 -1.58 0.00 0.00 42.46 36.90 1wh3 s ILE 75 CO 0.02 0.32 -0.24 -0.22 -1.23 0.00 0.00 174.94 173.60 1wh3 s LEU 76 N 0.57 2.08 -0.08 2.97 2.96 -0.66 -2.99 118.68 123.53 1wh3 s LEU 76 Ca 0.29 -0.56 -0.07 0.00 -0.22 0.00 0.00 54.13 53.56 1wh3 s LEU 76 Cb -0.16 -1.41 0.02 0.00 0.50 0.00 0.00 46.19 45.15 1wh3 s LEU 76 CO 0.12 0.15 0.21 -0.44 -1.32 0.00 0.00 176.35 175.07 1wh3 s SER 77 N 0.41 -0.22 0.34 3.68 0.01 -1.07 -1.69 113.70 115.16 1wh3 s SER 77 Ca -0.17 0.42 -0.28 0.00 1.31 0.00 0.00 55.95 57.23 1wh3 s SER 77 Cb -0.18 0.43 -0.09 0.00 0.21 0.00 0.00 66.02 66.39 1wh3 s SER 77 CO 0.07 -0.08 1.20 -0.54 0.41 0.00 0.00 173.24 174.30 1wh3 s LYS 78 N 0.09 4.34 0.30 12.44 3.01 -1.26 -2.00 119.74 136.66 1wh3 s LYS 78 Ca -0.00 1.96 -0.29 0.00 -1.01 0.00 0.00 55.97 56.62 1wh3 s LYS 78 Cb -0.02 -2.97 -0.11 0.00 -1.01 0.00 0.00 37.83 33.73 1wh3 s LYS 78 CO 0.00 -0.11 1.47 0.15 0.51 0.00 0.00 175.35 177.37 1wh3 s LYS 79 N -1.86 4.21 0.14 1.68 -0.14 0.35 -4.89 119.74 119.23 1wh3 s LYS 79 Ca 0.50 2.42 -0.18 0.00 -1.36 0.00 0.00 55.97 57.36 1wh3 s LYS 79 Cb -0.34 -3.05 0.06 0.00 -1.68 0.00 0.00 37.83 32.82 1wh3 s LYS 79 CO 0.44 -0.47 1.13 1.17 -0.76 0.00 0.00 175.35 176.87 1wh3 n LYS 80 N 1.63 -0.25 0.00 1.68 4.81 -1.26 -4.59 118.16 120.18 1wh3 n LYS 80 Ca 0.05 1.12 0.00 0.00 -0.87 0.00 0.00 58.31 58.60 1wh3 n LYS 80 Cb 0.39 -1.65 0.00 0.00 0.02 0.00 0.00 35.03 33.80 1wh3 n LYS 80 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1wh3 n GLY 81 N -1.26 -1.77 3.52 3.14 0.00 -1.26 -5.13 105.19 102.42 1wh3 n GLY 81 Ca 0.04 0.75 -0.52 0.00 0.00 0.00 0.00 46.02 46.30 1wh3 n GLY 81 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1wh3 n SER 82 N 0.00 0.45 -4.79 1.61 2.88 -1.26 -4.90 113.62 107.61 1wh3 n SER 82 Ca 0.00 1.14 -0.36 0.00 -1.33 0.00 0.00 58.87 58.32 1wh3 n SER 82 Cb 0.00 -1.08 -0.05 0.00 -0.75 0.00 0.00 64.21 62.33 1wh3 n SER 82 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1wh3 s GLY 83 N -0.19 2.71 0.00 0.46 0.00 -1.26 -4.93 107.32 104.11 1wh3 s GLY 83 Ca 0.77 0.62 0.15 0.00 0.00 0.00 0.00 44.72 46.26 1wh3 s GLY 83 CO 0.54 1.04 1.40 -1.55 0.00 0.00 0.00 173.10 174.53 1wh3 n PRO 84 N -0.01 0.24 -1.49 2.90 -0.04 -1.26 -4.86 135.00 130.48 1wh3 n PRO 84 Ca 0.05 0.13 -0.58 0.00 -0.04 0.00 0.00 63.50 63.05 1wh3 n PRO 84 Cb 0.50 -1.50 -0.08 0.00 -0.04 0.00 0.00 33.50 32.38 1wh3 n PRO 84 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 1wh3 n SER 85 N -1.25 0.68 -3.26 3.54 3.41 -1.26 -4.88 113.62 110.59 1wh3 n SER 85 Ca 0.08 1.06 -0.19 0.00 -0.26 0.00 0.00 58.87 59.55 1wh3 n SER 85 Cb 0.11 -0.80 0.19 0.00 -0.26 0.00 0.00 64.21 63.44 1wh3 n SER 85 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1wh3 n SER 86 N 2.75 -3.32 0.00 4.04 3.41 -1.26 -5.25 113.62 113.99 1wh3 n SER 86 Ca 0.24 -0.56 0.00 0.00 -0.26 0.00 0.00 58.87 58.30 1wh3 n SER 86 Cb -0.01 -0.71 0.00 0.00 -0.26 0.00 0.00 64.21 63.23 1wh3 n SER 86 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49