#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 -0.33 -0.31 1.61 1.04 -1.26 -5.14 113.70 109.32 1wh3 s SER 2 Ca 0.00 -0.36 -0.20 0.00 0.48 0.00 0.00 55.95 55.87 1wh3 s SER 2 Cb 0.00 0.58 -0.01 0.00 0.10 0.00 0.00 66.02 66.69 1wh3 s SER 2 CO 0.00 -1.03 0.62 -0.94 0.98 0.00 0.00 173.24 172.87 1wh3 s SER 3 N -2.84 6.48 -0.01 7.02 1.04 -1.26 -4.71 113.70 119.43 1wh3 s SER 3 Ca 0.07 0.40 -0.01 0.00 0.48 0.00 0.00 55.95 56.89 1wh3 s SER 3 Cb -0.01 -2.33 0.00 0.00 0.10 0.00 0.00 66.02 63.79 1wh3 s SER 3 CO -0.06 -0.48 0.02 0.61 0.98 0.00 0.00 173.24 174.31 1wh3 n GLY 4 N 4.45 -3.15 3.38 7.32 0.00 -1.26 -5.11 105.19 110.82 1wh3 n GLY 4 Ca -0.01 -0.28 0.02 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.06 -0.66 -0.11 1.61 0.01 -1.26 -5.16 113.70 108.07 1wh3 s SER 5 Ca -0.02 0.82 -0.02 0.00 1.31 0.00 0.00 55.95 58.03 1wh3 s SER 5 Cb 0.00 1.72 -0.03 0.00 0.21 0.00 0.00 66.02 67.92 1wh3 s SER 5 CO 0.05 -0.13 -0.01 -0.94 0.41 0.00 0.00 173.24 172.63 1wh3 s SER 6 N 2.57 5.14 0.72 2.44 1.04 -1.26 -5.12 113.70 119.23 1wh3 s SER 6 Ca -0.01 0.08 -0.01 0.00 0.48 0.00 0.00 55.95 56.49 1wh3 s SER 6 Cb -0.08 -1.55 0.13 0.00 0.10 0.00 0.00 66.02 64.62 1wh3 s SER 6 CO -0.17 0.32 0.99 -0.83 0.98 0.00 0.00 173.24 174.53 1wh3 s GLY 7 N -0.54 1.76 0.16 7.32 0.00 -1.26 -4.72 107.32 110.03 1wh3 s GLY 7 Ca 0.09 -1.74 0.07 0.00 0.00 0.00 0.00 44.72 43.14 1wh3 s GLY 7 CO 0.02 -1.18 -0.01 -0.26 0.00 0.00 0.00 173.10 171.68 1wh3 s ILE 8 N -3.13 3.74 -0.28 0.90 -4.36 -0.61 -4.93 121.20 112.51 1wh3 s ILE 8 Ca 0.66 -1.35 -0.09 0.00 -0.26 0.00 0.00 60.65 59.61 1wh3 s ILE 8 Cb -0.05 -2.85 -0.02 0.00 1.25 0.00 0.00 42.46 40.78 1wh3 s ILE 8 CO 0.44 -0.06 0.13 -1.58 0.24 0.00 0.00 174.94 174.11 1wh3 s GLN 9 N -2.79 3.57 0.11 0.37 0.74 -1.26 -2.72 119.66 117.68 1wh3 s GLN 9 Ca 0.27 -0.55 0.05 0.00 0.05 0.00 0.00 55.36 55.18 1wh3 s GLN 9 Cb -0.10 -3.50 -0.04 0.00 1.10 0.00 0.00 33.01 30.47 1wh3 s GLN 9 CO 0.18 -0.29 -0.00 0.14 -0.55 0.00 0.00 175.29 174.77 1wh3 s VAL 10 N 1.64 3.92 -0.40 1.34 -7.23 -0.95 0.26 120.40 118.98 1wh3 s VAL 10 Ca 0.06 -1.09 -0.08 0.00 -1.81 0.00 0.00 61.98 59.06 1wh3 s VAL 10 Cb -0.16 -2.89 0.08 0.00 0.56 0.00 0.00 36.38 33.97 1wh3 s VAL 10 CO 0.06 0.07 0.22 -0.36 -0.31 0.00 0.00 175.10 174.78 1wh3 s PHE 11 N -1.39 3.36 -0.55 2.82 0.08 0.01 -1.12 117.98 121.19 1wh3 s PHE 11 Ca 0.26 -1.65 -0.21 0.00 0.12 0.00 0.00 56.93 55.44 1wh3 s PHE 11 Cb -0.11 -2.87 0.06 0.00 -0.57 0.00 0.00 43.02 39.53 1wh3 s PHE 11 CO 0.18 -0.85 0.79 0.08 -0.10 0.00 0.00 175.22 175.33 1wh3 s VAL 12 N 1.38 4.62 -0.38 -0.44 1.01 -0.60 -1.01 120.40 124.97 1wh3 s VAL 12 Ca 0.03 -0.24 -0.27 0.00 0.00 0.00 0.00 61.98 61.49 1wh3 s VAL 12 Cb -0.22 -4.46 0.02 0.00 0.00 0.00 0.00 36.38 31.72 1wh3 s VAL 12 CO 0.01 -1.04 1.01 -0.75 0.00 0.00 0.00 175.10 174.33 1wh3 s LYS 13 N 3.31 3.87 0.51 2.72 2.20 -0.22 -2.06 119.74 130.06 1wh3 s LYS 13 Ca 0.21 0.70 -0.19 0.00 -0.36 0.00 0.00 55.97 56.33 1wh3 s LYS 13 Cb -0.17 -3.81 -0.08 0.00 -1.51 0.00 0.00 37.83 32.27 1wh3 s LYS 13 CO 0.14 -1.03 1.02 0.54 -0.36 0.00 0.00 175.35 175.66 1wh3 s ASN 14 N 1.94 6.35 0.00 1.43 4.22 0.79 -1.92 114.94 127.75 1wh3 s ASN 14 Ca 0.42 1.81 0.14 0.00 -2.14 0.00 0.00 52.86 53.09 1wh3 s ASN 14 Cb -0.11 -2.54 0.67 0.00 1.28 0.00 0.00 41.25 40.55 1wh3 s ASN 14 CO 0.21 -0.78 1.43 -0.81 -2.04 0.00 0.00 177.10 175.11 1wh3 n PRO 15 N -1.27 0.09 -0.00 3.55 -0.04 -1.22 -2.96 135.00 133.15 1wh3 n PRO 15 Ca 0.08 0.21 -0.17 0.00 -0.04 0.00 0.00 63.50 63.58 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 0.22 -0.04 0.00 0.00 175.50 175.68 1wh3 h ASP 16 N 0.00 0.28 0.00 3.54 3.58 -1.91 -3.48 116.42 118.42 1wh3 h ASP 16 Ca 0.00 -0.95 0.00 0.00 0.42 0.00 0.00 57.03 56.50 1wh3 h ASP 16 Cb 0.20 -0.09 0.00 0.00 1.72 0.00 0.00 39.33 41.16 1wh3 h ASP 16 CO 0.00 1.21 0.00 0.61 -2.88 0.00 0.00 179.24 178.18 1wh3 n GLY 17 N 1.58 -0.53 0.00 -0.78 0.00 -1.15 -5.18 105.19 99.13 1wh3 n GLY 17 Ca -0.12 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 45.89 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 -0.68 3.15 -0.02 0.00 -1.25 -5.01 105.19 101.38 1wh3 n GLY 18 Ca 0.00 -0.99 -0.11 0.00 0.00 0.00 0.00 46.02 44.91 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 -0.29 -0.06 1.61 1.04 -1.26 -0.15 113.70 114.60 1wh3 s SER 19 Ca 0.00 0.71 0.01 0.00 0.48 0.00 0.00 55.95 57.15 1wh3 s SER 19 Cb 0.00 0.66 -0.03 0.00 0.10 0.00 0.00 66.02 66.75 1wh3 s SER 19 CO 0.00 -0.19 -0.07 -0.31 0.98 0.00 0.00 173.24 173.65 1wh3 s TYR 20 N 1.56 2.93 -0.42 5.02 1.51 -0.88 -4.88 117.35 122.20 1wh3 s TYR 20 Ca -0.08 0.02 -0.24 0.00 -1.01 0.00 0.00 57.07 55.76 1wh3 s TYR 20 Cb -0.10 -1.70 0.02 0.00 -0.11 0.00 0.00 41.96 40.07 1wh3 s TYR 20 CO -0.11 0.34 0.83 0.00 -1.11 0.00 0.00 175.55 175.51 1wh3 s ALA 21 N -0.84 3.32 0.16 3.71 0.00 -1.26 -1.56 121.76 125.29 1wh3 s ALA 21 Ca 0.13 -0.81 0.00 0.00 0.00 0.00 0.00 51.96 51.29 1wh3 s ALA 21 Cb -0.11 -3.49 -0.04 0.00 0.00 0.00 0.00 23.12 19.48 1wh3 s ALA 21 CO 0.02 -1.81 0.33 0.71 0.00 0.00 0.00 175.76 175.01 1wh3 s TYR 22 N 3.37 3.49 -0.20 0.00 1.51 -0.28 -4.93 117.35 120.31 1wh3 s TYR 22 Ca 0.33 0.26 -0.02 0.00 -1.01 0.00 0.00 57.07 56.63 1wh3 s TYR 22 Cb -0.12 -1.78 0.00 0.00 -0.11 0.00 0.00 41.96 39.95 1wh3 s TYR 22 CO 0.22 0.46 -0.10 0.00 -1.11 0.00 0.00 175.55 175.01 1wh3 s ALA 23 N -1.76 2.63 -0.24 3.71 0.00 -1.26 -2.24 121.76 122.60 1wh3 s ALA 23 Ca 0.37 -1.16 -0.22 0.00 0.00 0.00 0.00 51.96 50.96 1wh3 s ALA 23 Cb -0.11 -1.48 0.06 0.00 0.00 0.00 0.00 23.12 21.59 1wh3 s ALA 23 CO 0.28 -0.33 0.63 -1.50 0.00 0.00 0.00 175.76 174.84 1wh3 s ILE 24 N 1.30 -0.00 0.45 0.00 2.07 -1.10 -5.01 121.20 118.90 1wh3 s ILE 24 Ca 0.04 0.00 -0.23 0.00 -1.41 0.00 0.00 60.65 59.04 1wh3 s ILE 24 Cb -0.14 -0.88 -0.08 0.00 0.13 0.00 0.00 42.46 41.50 1wh3 s ILE 24 CO -0.05 0.00 1.18 0.20 -1.91 0.00 0.00 174.94 174.36 1wh3 s ASN 25 N 0.38 6.21 0.50 4.50 0.01 -1.26 -1.58 114.94 123.70 1wh3 s ASN 25 Ca -0.00 2.35 0.29 0.00 -0.71 0.00 0.00 52.86 54.79 1wh3 s ASN 25 Cb -0.04 -2.61 1.20 0.00 0.41 0.00 0.00 41.25 40.21 1wh3 s ASN 25 CO 0.00 -0.89 1.93 1.55 -1.51 0.00 0.00 177.10 178.18 1wh3 h PRO 26 N 2.18 0.00 0.03 -0.60 0.13 -1.93 -2.91 132.00 128.90 1wh3 h PRO 26 Ca -0.49 0.00 -0.21 0.00 -0.87 0.00 0.00 66.00 64.42 1wh3 h PRO 26 Cb 1.25 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.37 1wh3 h PRO 26 CO 0.61 0.12 -0.97 -0.91 -0.23 0.00 0.00 178.00 176.62 1wh3 h ASN 27 N 0.00 0.26 -4.14 1.44 4.21 -1.95 -2.84 115.58 112.55 1wh3 h ASN 27 Ca -0.00 -0.24 -0.53 0.00 1.21 0.00 0.00 56.30 56.74 1wh3 h ASN 27 Cb 0.58 -0.08 0.13 0.00 -1.12 0.00 0.00 38.32 37.83 1wh3 h ASN 27 CO 0.02 1.08 0.43 -0.55 -1.29 0.00 0.00 177.43 177.12 1wh3 s SER 28 N -6.95 4.72 1.18 5.81 0.15 -1.10 -4.83 113.70 112.68 1wh3 s SER 28 Ca -0.03 2.35 -0.14 0.00 0.70 0.00 0.00 55.95 58.83 1wh3 s SER 28 Cb 0.09 -2.59 0.28 0.00 -1.71 0.00 0.00 66.02 62.10 1wh3 s SER 28 CO 0.84 -1.91 1.03 -0.36 1.20 0.00 0.00 173.24 174.03 1wh3 s PHE 29 N -1.83 1.24 0.06 3.44 0.08 -1.26 -3.47 117.98 116.24 1wh3 s PHE 29 Ca 0.75 1.03 -0.20 0.00 0.12 0.00 0.00 56.93 58.63 1wh3 s PHE 29 Cb -0.29 -3.11 -0.12 0.00 -0.57 0.00 0.00 43.02 38.93 1wh3 s PHE 29 CO 0.40 -3.88 1.44 0.82 -0.10 0.00 0.00 175.22 173.89 1wh3 h ILE 30 N -2.63 1.29 -0.94 0.64 1.08 -0.63 -3.13 117.51 113.20 1wh3 h ILE 30 Ca -0.59 -1.04 0.28 0.00 -0.39 0.00 0.00 64.86 63.12 1wh3 h ILE 30 Cb 1.34 1.61 -0.16 0.00 -3.07 0.00 0.00 36.82 36.53 1wh3 h ILE 30 CO 0.49 0.31 0.20 0.25 -0.69 0.00 0.00 178.15 178.72 1wh3 h LEU 31 N 0.06 -0.14 -1.08 1.44 5.85 -1.76 0.45 115.31 120.13 1wh3 h LEU 31 Ca 0.04 0.24 0.34 0.00 0.84 0.00 0.00 57.88 59.35 1wh3 h LEU 31 Cb 0.50 0.35 -0.15 0.00 0.37 0.00 0.00 40.66 41.74 1wh3 h LEU 31 CO 0.02 -0.28 0.61 1.23 -0.34 0.00 0.00 178.44 179.68 1wh3 h GLY 32 N 0.10 1.94 0.81 3.75 0.00 -1.86 0.33 103.07 108.14 1wh3 h GLY 32 Ca 0.62 -0.21 -0.10 0.00 0.00 0.00 0.00 47.33 47.64 1wh3 h GLY 32 CO -0.78 -0.49 -0.28 -2.00 0.00 0.00 0.00 176.54 172.99 1wh3 h LEU 33 N 0.27 0.51 0.21 3.11 5.85 -0.27 -3.12 115.31 121.86 1wh3 h LEU 33 Ca 0.75 -0.54 -0.01 0.00 0.84 0.00 0.00 57.88 58.92 1wh3 h LEU 33 Cb 1.84 -0.15 0.00 0.00 0.37 0.00 0.00 40.66 42.73 1wh3 h LEU 33 CO -0.58 0.96 -0.10 0.11 -0.34 0.00 0.00 178.44 178.49 1wh3 h LYS 34 N 0.08 -0.27 -0.93 1.25 6.56 -0.44 -2.85 116.57 119.98 1wh3 h LYS 34 Ca 0.01 0.02 0.27 0.00 -1.06 0.00 0.00 60.65 59.88 1wh3 h LYS 34 Cb 0.87 0.06 -0.14 0.00 -0.57 0.00 0.00 32.23 32.44 1wh3 h LYS 34 CO 0.06 -0.09 0.39 0.37 -2.06 0.00 0.00 179.45 178.12 1wh3 h GLN 35 N -0.39 0.27 -0.66 3.15 5.75 -0.70 0.76 115.11 123.30 1wh3 h GLN 35 Ca -0.03 -0.02 0.05 0.00 -0.15 0.00 0.00 58.65 58.50 1wh3 h GLN 35 Cb 0.30 -0.06 -0.04 0.00 1.07 0.00 0.00 27.48 28.75 1wh3 h GLN 35 CO 0.05 0.18 0.44 1.96 -2.65 0.00 0.00 178.83 178.80 1wh3 h GLN 36 N 0.28 0.71 -0.31 1.69 4.20 -1.44 -0.58 115.11 119.67 1wh3 h GLN 36 Ca 0.63 -0.04 -0.15 0.00 0.06 0.00 0.00 58.65 59.14 1wh3 h GLN 36 Cb 1.32 -0.16 -0.01 0.00 0.30 0.00 0.00 27.48 28.94 1wh3 h GLN 36 CO -0.62 0.47 -0.41 0.82 -0.67 0.00 0.00 178.83 178.42 1wh3 h ILE 37 N 0.73 1.29 0.00 2.54 2.04 0.57 -0.66 117.51 124.02 1wh3 h ILE 37 Ca 0.27 -1.59 -0.08 0.00 1.00 0.00 0.00 64.86 64.47 1wh3 h ILE 37 Cb 0.16 1.49 -0.01 0.00 -0.74 0.00 0.00 36.82 37.72 1wh3 h ILE 37 CO -0.08 0.52 -0.37 -0.08 0.00 0.00 0.00 178.15 178.13 1wh3 h GLU 38 N 0.61 0.00 0.00 2.37 4.22 -0.70 0.51 114.58 121.59 1wh3 h GLU 38 Ca 0.05 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.49 1wh3 h GLU 38 Cb 0.96 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.21 1wh3 h GLU 38 CO 0.09 0.37 -0.75 -0.44 -2.18 0.00 0.00 179.01 176.11 1wh3 h ASP 39 N 0.00 0.00 0.00 1.04 3.32 -0.96 -2.65 116.42 117.18 1wh3 h ASP 39 Ca -0.00 -0.17 -0.13 0.00 0.02 0.00 0.00 57.03 56.75 1wh3 h ASP 39 Cb 0.90 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.44 1wh3 h ASP 39 CO 0.05 0.08 -1.36 0.00 -1.72 0.00 0.00 179.24 176.29 1wh3 n GLN 40 N -2.27 0.48 0.10 3.56 1.13 -0.27 -4.68 117.38 115.43 1wh3 n GLN 40 Ca 0.02 0.20 -0.16 0.00 -1.94 0.00 0.00 57.00 55.13 1wh3 n GLN 40 Cb 0.47 -1.34 -0.12 0.00 0.11 0.00 0.00 30.24 29.36 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 -0.88 0.30 0.00 -1.09 1.08 -0.20 -3.48 115.11 110.84 1wh3 h GLN 41 Ca -0.20 -0.47 0.00 0.00 -1.45 0.00 0.00 58.65 56.53 1wh3 h GLN 41 Cb 1.10 0.17 0.00 0.00 -0.05 0.00 0.00 27.48 28.70 1wh3 h GLN 41 CO -0.12 1.21 0.00 0.41 -0.95 0.00 0.00 178.83 179.37 1wh3 n GLY 42 N 1.43 3.37 3.73 3.46 0.00 -1.00 -5.02 105.19 111.16 1wh3 n GLY 42 Ca -0.08 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.51 1wh3 n GLY 42 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 1wh3 n LEU 43 N 0.00 3.98 -4.77 0.99 0.00 -1.26 -4.90 117.00 111.04 1wh3 n LEU 43 Ca 0.00 1.20 -0.35 0.00 0.00 0.00 0.00 56.01 56.87 1wh3 n LEU 43 Cb 0.00 -1.53 0.01 0.00 0.00 0.00 0.00 43.42 41.89 1wh3 n LEU 43 CO 0.00 -0.22 0.78 -2.16 0.00 0.00 0.00 177.39 175.79 1wh3 s PRO 44 N -1.70 3.29 0.46 1.96 0.04 -1.26 -4.10 135.00 133.69 1wh3 s PRO 44 Ca 0.57 1.58 0.25 0.00 0.04 0.00 0.00 61.00 63.44 1wh3 s PRO 44 Cb -0.54 -2.00 1.03 0.00 0.04 0.00 0.00 34.50 33.03 1wh3 s PRO 44 CO 0.60 -0.90 1.87 0.87 0.04 0.00 0.00 177.00 179.49 1wh3 h LYS 45 N 1.05 0.00 0.00 4.56 1.79 -1.92 -2.14 116.57 119.90 1wh3 h LYS 45 Ca -0.50 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 57.97 1wh3 h LYS 45 Cb 1.26 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.91 1wh3 h LYS 45 CO 0.57 0.19 0.00 0.36 -1.08 0.00 0.00 179.45 179.49 1wh3 n LYS 46 N -3.40 0.72 0.00 3.15 2.85 -1.26 -3.46 118.16 116.76 1wh3 n LYS 46 Ca -0.00 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.26 1wh3 n LYS 46 Cb 0.39 -1.28 0.00 0.00 -0.65 0.00 0.00 35.03 33.49 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 -0.78 0.00 -2.05 -1.58 6.02 -0.94 -4.80 117.38 113.25 1wh3 n GLN 47 Ca 0.10 0.00 -0.42 0.00 -0.01 0.00 0.00 57.00 56.67 1wh3 n GLN 47 Cb 0.04 -0.74 -0.03 0.00 1.02 0.00 0.00 30.24 30.54 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 -1.72 4.27 -0.19 -1.09 -2.07 -0.85 0.14 119.66 118.16 1wh3 s GLN 48 Ca 0.00 2.24 -0.04 0.00 -1.82 0.00 0.00 55.36 55.74 1wh3 s GLN 48 Cb 0.00 -3.18 0.08 0.00 -1.09 0.00 0.00 33.01 28.83 1wh3 s GLN 48 CO 0.00 -0.49 0.19 -1.14 -1.32 0.00 0.00 175.29 172.53 1wh3 s GLN 49 N 0.70 0.15 0.03 9.60 0.74 -1.00 -4.89 119.66 124.99 1wh3 s GLN 49 Ca 0.65 0.18 -0.12 0.00 0.05 0.00 0.00 55.36 56.12 1wh3 s GLN 49 Cb -0.41 -1.25 -0.06 0.00 1.10 0.00 0.00 33.01 32.40 1wh3 s GLN 49 CO 0.34 -0.63 0.38 -0.51 -0.55 0.00 0.00 175.29 174.32 1wh3 s LEU 50 N 2.29 4.41 -0.01 3.68 1.43 -1.26 -2.55 118.68 126.67 1wh3 s LEU 50 Ca 0.05 0.83 0.01 0.00 -1.03 0.00 0.00 54.13 54.00 1wh3 s LEU 50 Cb -0.15 -2.73 -0.00 0.00 0.03 0.00 0.00 46.19 43.34 1wh3 s LEU 50 CO -0.11 0.26 -0.05 -1.61 0.23 0.00 0.00 176.35 175.08 1wh3 s GLU 51 N -1.47 0.39 -0.18 1.70 2.02 -1.10 -3.85 118.70 116.22 1wh3 s GLU 51 Ca 0.27 -0.16 -0.00 0.00 0.02 0.00 0.00 54.97 55.10 1wh3 s GLU 51 Cb -0.15 -0.39 0.04 0.00 0.10 0.00 0.00 34.13 33.74 1wh3 s GLU 51 CO 0.15 0.09 -0.06 0.12 0.02 0.00 0.00 175.26 175.58 1wh3 s PHE 52 N -0.06 1.84 -0.97 1.61 5.36 -0.94 -3.49 117.98 121.33 1wh3 s PHE 52 Ca 0.01 -1.21 -0.01 0.00 -0.96 0.00 0.00 56.93 54.77 1wh3 s PHE 52 Cb -0.02 -1.37 0.00 0.00 -0.34 0.00 0.00 43.02 41.28 1wh3 s PHE 52 CO -0.00 -0.65 0.10 1.04 -1.46 0.00 0.00 175.22 174.25 1wh3 n GLN 53 N 4.84 -1.46 -2.60 10.12 1.13 -1.26 -2.93 117.38 125.22 1wh3 n GLN 53 Ca -0.12 0.55 -0.08 0.00 -1.94 0.00 0.00 57.00 55.41 1wh3 n GLN 53 Cb 0.47 -4.67 0.02 0.00 0.11 0.00 0.00 30.24 26.17 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 -1.06 0.31 3.15 1.08 0.00 -1.26 -5.05 105.19 102.36 1wh3 n GLY 54 Ca -0.12 -0.45 -0.16 0.00 0.00 0.00 0.00 46.02 45.30 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 -5.04 0.76 -0.35 1.61 -2.07 -1.15 -5.13 119.66 108.29 1wh3 s GLN 55 Ca 0.12 -0.98 -0.11 0.00 -1.82 0.00 0.00 55.36 52.58 1wh3 s GLN 55 Cb -0.05 -0.59 0.01 0.00 -1.09 0.00 0.00 33.01 31.29 1wh3 s GLN 55 CO 0.15 0.11 0.19 0.08 -1.32 0.00 0.00 175.29 174.50 1wh3 s VAL 56 N -1.72 4.63 0.66 3.63 1.01 -1.26 -2.21 120.40 125.13 1wh3 s VAL 56 Ca -0.01 -0.64 -0.13 0.00 0.00 0.00 0.00 61.98 61.20 1wh3 s VAL 56 Cb -0.07 -3.48 -0.00 0.00 0.00 0.00 0.00 36.38 32.82 1wh3 s VAL 56 CO 0.01 -0.10 1.07 -0.76 0.00 0.00 0.00 175.10 175.32 1wh3 s LEU 57 N 1.59 3.28 0.33 3.92 1.43 -1.25 -5.06 118.68 122.91 1wh3 s LEU 57 Ca 0.03 1.74 0.08 0.00 -1.03 0.00 0.00 54.13 54.95 1wh3 s LEU 57 Cb -0.18 -4.52 -0.03 0.00 0.03 0.00 0.00 46.19 41.49 1wh3 s LEU 57 CO 0.07 -1.42 0.26 -1.10 0.23 0.00 0.00 176.35 174.39 1wh3 s GLN 58 N -4.60 2.69 0.08 1.70 -1.52 -1.26 -4.98 119.66 111.78 1wh3 s GLN 58 Ca 0.61 -1.31 -0.04 0.00 -1.95 0.00 0.00 55.36 52.67 1wh3 s GLN 58 Cb -0.15 -2.44 -0.26 0.00 -0.22 0.00 0.00 33.01 29.93 1wh3 s GLN 58 CO 0.47 0.13 1.16 -0.44 -0.25 0.00 0.00 175.29 176.36 1wh3 h ASP 59 N 1.32 0.44 0.63 5.90 3.32 -1.97 -3.28 116.42 122.78 1wh3 h ASP 59 Ca -0.45 -0.46 -0.15 0.00 0.02 0.00 0.00 57.03 55.99 1wh3 h ASP 59 Cb 1.25 -0.14 -0.02 0.00 0.22 0.00 0.00 39.33 40.64 1wh3 h ASP 59 CO 0.59 1.34 -0.70 4.11 -1.72 0.00 0.00 179.24 182.87 1wh3 h TRP 60 N 0.09 0.07 -3.55 4.55 0.09 -1.99 -3.22 115.95 112.00 1wh3 h TRP 60 Ca -0.13 -0.03 -0.43 0.00 0.09 0.00 0.00 58.89 58.39 1wh3 h TRP 60 Cb 1.93 -0.01 0.19 0.00 0.08 0.00 0.00 29.16 31.35 1wh3 h TRP 60 CO 0.06 0.73 0.11 -0.51 0.09 0.00 0.00 178.44 178.92 1wh3 s LEU 61 N -7.51 0.83 0.37 0.11 1.43 -1.24 -4.76 118.68 107.91 1wh3 s LEU 61 Ca -0.01 0.99 0.05 0.00 -1.03 0.00 0.00 54.13 54.12 1wh3 s LEU 61 Cb 0.12 -2.88 -0.06 0.00 0.03 0.00 0.00 46.19 43.40 1wh3 s LEU 61 CO 0.78 -3.92 0.04 -0.83 0.23 0.00 0.00 176.35 172.66 1wh3 s GLY 62 N -3.43 2.32 0.03 -3.19 0.00 -1.26 -0.10 107.32 101.67 1wh3 s GLY 62 Ca 0.68 -2.00 -0.26 0.00 0.00 0.00 0.00 44.72 43.15 1wh3 s GLY 62 CO 0.58 -1.94 1.41 1.41 0.00 0.00 0.00 173.10 174.57 1wh3 h LEU 63 N 1.93 -0.24 -1.58 0.66 4.07 -1.67 -3.01 115.31 115.47 1wh3 h LEU 63 Ca -0.42 -0.17 -0.05 0.00 0.08 0.00 0.00 57.88 57.33 1wh3 h LEU 63 Cb 1.25 0.06 -0.01 0.00 1.08 0.00 0.00 40.66 43.04 1wh3 h LEU 63 CO 0.73 0.04 -0.22 1.23 -1.08 0.00 0.00 178.44 179.14 1wh3 h GLY 64 N -0.53 0.00 0.45 0.83 0.00 -1.78 -2.69 103.07 99.35 1wh3 h GLY 64 Ca -0.03 0.00 0.09 0.00 0.00 0.00 0.00 47.33 47.39 1wh3 h GLY 64 CO 0.05 0.00 0.33 -2.22 0.00 0.00 0.00 176.54 174.70 1wh3 h ILE 65 N 0.00 0.83 0.04 2.60 1.08 -1.82 -2.84 117.51 117.40 1wh3 h ILE 65 Ca -0.00 -0.19 -0.09 0.00 -0.39 0.00 0.00 64.86 64.19 1wh3 h ILE 65 Cb 0.46 0.22 0.01 0.00 -3.07 0.00 0.00 36.82 34.44 1wh3 h ILE 65 CO 0.03 0.10 -0.37 1.88 -0.69 0.00 0.00 178.15 179.10 1wh3 h TYR 66 N 0.56 0.29 0.00 1.37 0.05 -1.52 -3.49 116.97 114.24 1wh3 h TYR 66 Ca 0.34 -0.19 0.00 0.00 0.05 0.00 0.00 58.73 58.93 1wh3 h TYR 66 Cb 0.38 -0.02 0.00 0.00 1.01 0.00 0.00 36.73 38.09 1wh3 h TYR 66 CO -0.12 1.08 0.00 0.41 -1.05 0.00 0.00 178.16 178.48 1wh3 n GLY 67 N 1.38 1.32 3.77 3.88 0.00 -1.03 -5.12 105.19 109.39 1wh3 n GLY 67 Ca -0.11 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.52 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 -1.44 2.59 0.50 -0.61 1.01 -1.12 -5.02 121.20 117.10 1wh3 s ILE 68 Ca 0.00 0.52 0.04 0.00 0.00 0.00 0.00 60.65 61.20 1wh3 s ILE 68 Cb 0.00 -3.30 -0.01 0.00 0.01 0.00 0.00 42.46 39.16 1wh3 s ILE 68 CO 0.00 0.07 0.15 0.00 0.00 0.00 0.00 174.94 175.16 1wh3 s GLN 69 N -2.32 2.20 0.89 2.79 -2.07 -1.26 -4.71 119.66 115.17 1wh3 s GLN 69 Ca 0.58 -2.18 -0.11 0.00 -1.82 0.00 0.00 55.36 51.83 1wh3 s GLN 69 Cb -0.38 -1.78 0.12 0.00 -1.09 0.00 0.00 33.01 29.89 1wh3 s GLN 69 CO 0.48 -0.38 1.09 0.16 -1.32 0.00 0.00 175.29 175.33 1wh3 s ASP 70 N -3.99 3.57 -0.97 12.60 -4.77 -1.26 -3.39 116.67 118.46 1wh3 s ASP 70 Ca 0.22 1.49 -0.00 0.00 -3.30 0.00 0.00 52.55 50.95 1wh3 s ASP 70 Cb 0.01 -2.17 0.00 0.00 -1.09 0.00 0.00 42.92 39.68 1wh3 s ASP 70 CO 0.12 -2.58 0.01 -1.54 0.70 0.00 0.00 175.17 171.89 1wh3 n SER 71 N -3.84 -3.66 -4.89 2.11 3.41 0.14 -4.93 113.62 101.96 1wh3 n SER 71 Ca 0.07 0.20 -0.29 0.00 -0.26 0.00 0.00 58.87 58.59 1wh3 n SER 71 Cb 0.55 -3.12 -0.00 0.00 -0.26 0.00 0.00 64.21 61.38 1wh3 n SER 71 CO 0.00 0.00 0.00 1.51 -0.16 0.00 0.00 175.04 176.39 1wh3 s ASP 72 N -2.05 6.32 -0.21 4.04 -4.77 -1.22 -4.85 116.67 113.93 1wh3 s ASP 72 Ca 0.01 1.13 -0.05 0.00 -3.30 0.00 0.00 52.55 50.33 1wh3 s ASP 72 Cb -0.01 -2.33 -0.02 0.00 -1.09 0.00 0.00 42.92 39.47 1wh3 s ASP 72 CO 0.01 -0.62 0.01 -0.89 0.70 0.00 0.00 175.17 174.38 1wh3 s THR 73 N -2.79 3.96 -0.13 2.11 2.01 -1.26 -0.81 115.64 118.73 1wh3 s THR 73 Ca 0.51 -0.31 0.02 0.00 0.31 0.00 0.00 61.69 62.22 1wh3 s THR 73 Cb -0.10 -2.80 -0.00 0.00 0.01 0.00 0.00 72.50 69.60 1wh3 s THR 73 CO 0.44 0.41 -0.18 -0.76 -0.69 0.00 0.00 174.62 173.84 1wh3 s LEU 74 N 1.14 2.37 -0.10 4.42 1.43 -0.18 -4.95 118.68 122.82 1wh3 s LEU 74 Ca 0.03 -0.48 -0.23 0.00 -1.03 0.00 0.00 54.13 52.42 1wh3 s LEU 74 Cb -0.14 -1.51 -0.03 0.00 0.03 0.00 0.00 46.19 44.53 1wh3 s LEU 74 CO 0.01 0.13 0.71 -0.63 0.23 0.00 0.00 176.35 176.81 1wh3 s ILE 75 N 0.54 5.02 -0.20 -0.59 -1.09 -1.23 -1.06 121.20 122.58 1wh3 s ILE 75 Ca -0.12 1.45 -0.05 0.00 -2.23 0.00 0.00 60.65 59.70 1wh3 s ILE 75 Cb -0.16 -4.05 -0.02 0.00 -1.58 0.00 0.00 42.46 36.65 1wh3 s ILE 75 CO 0.04 0.20 0.00 -0.22 -1.23 0.00 0.00 174.94 173.74 1wh3 s LEU 76 N 1.14 3.26 -0.05 2.97 2.96 -0.81 -2.69 118.68 125.46 1wh3 s LEU 76 Ca 0.37 -0.21 -0.02 0.00 -0.22 0.00 0.00 54.13 54.05 1wh3 s LEU 76 Cb -0.17 -1.83 0.04 0.00 0.50 0.00 0.00 46.19 44.72 1wh3 s LEU 76 CO 0.16 0.06 0.11 -0.44 -1.32 0.00 0.00 176.35 174.92 1wh3 s SER 77 N 1.05 0.11 0.34 3.68 0.01 -1.06 -3.44 113.70 114.40 1wh3 s SER 77 Ca 0.02 0.22 -0.27 0.00 1.31 0.00 0.00 55.95 57.23 1wh3 s SER 77 Cb -0.14 0.11 -0.09 0.00 0.21 0.00 0.00 66.02 66.10 1wh3 s SER 77 CO 0.02 -0.16 1.12 -1.59 0.41 0.00 0.00 173.24 173.03 1wh3 s LYS 78 N 1.33 4.35 0.26 12.44 -2.85 -1.26 -2.37 119.74 131.65 1wh3 s LYS 78 Ca -0.07 1.77 -0.30 0.00 -1.00 0.00 0.00 55.97 56.37 1wh3 s LYS 78 Cb -0.12 -2.89 -0.10 0.00 -2.06 0.00 0.00 37.83 32.66 1wh3 s LYS 78 CO -0.05 -0.04 1.38 0.15 0.10 0.00 0.00 175.35 176.89 1wh3 s LYS 79 N -1.94 4.32 -0.03 1.78 1.02 0.12 -4.96 119.74 120.05 1wh3 s LYS 79 Ca 0.51 2.22 -0.19 0.00 0.02 0.00 0.00 55.97 58.54 1wh3 s LYS 79 Cb -0.30 -3.12 -0.11 0.00 -0.52 0.00 0.00 37.83 33.78 1wh3 s LYS 79 CO 0.38 -0.33 0.78 0.87 -0.92 0.00 0.00 175.35 176.13 1wh3 h LYS 80 N 4.72 -0.56 -6.56 1.68 1.57 -1.94 -3.46 116.57 112.03 1wh3 h LYS 80 Ca -0.46 0.04 -0.50 0.00 -1.87 0.00 0.00 60.65 57.85 1wh3 h LYS 80 Cb 1.22 0.13 0.00 0.00 0.08 0.00 0.00 32.23 33.66 1wh3 h LYS 80 CO 0.75 -0.32 -0.11 0.20 -0.57 0.00 0.00 179.45 179.40 1wh3 s GLY 81 N -2.87 1.70 0.51 3.86 0.00 -1.26 -5.11 107.32 104.16 1wh3 s GLY 81 Ca -0.10 -0.62 0.04 0.00 0.00 0.00 0.00 44.72 44.04 1wh3 s GLY 81 CO 0.32 -0.51 0.19 -1.35 0.00 0.00 0.00 173.10 171.74 1wh3 s SER 82 N -3.46 4.36 0.08 1.64 1.04 -1.26 -5.07 113.70 111.03 1wh3 s SER 82 Ca 0.44 -1.41 -0.13 0.00 0.48 0.00 0.00 55.95 55.33 1wh3 s SER 82 Cb -0.10 0.32 0.02 0.00 0.10 0.00 0.00 66.02 66.36 1wh3 s SER 82 CO 0.33 -0.90 0.30 -0.83 0.98 0.00 0.00 173.24 173.12 1wh3 s GLY 83 N -4.04 -0.11 0.40 7.32 0.00 -1.26 -5.04 107.32 104.59 1wh3 s GLY 83 Ca 0.22 -0.19 0.19 0.00 0.00 0.00 0.00 44.72 44.94 1wh3 s GLY 83 CO 0.13 -0.42 1.82 -0.56 0.00 0.00 0.00 173.10 174.07 1wh3 h PRO 84 N 2.80 0.00 -6.04 2.90 0.13 -2.04 -3.45 132.00 126.29 1wh3 h PRO 84 Ca -0.33 0.00 -0.80 0.00 -0.87 0.00 0.00 66.00 64.00 1wh3 h PRO 84 Cb 1.22 0.00 0.04 0.00 0.13 0.00 0.00 31.00 32.38 1wh3 h PRO 84 CO 0.49 0.33 0.35 -1.13 -0.23 0.00 0.00 178.00 177.81 1wh3 n SER 85 N -3.67 0.72 -4.89 1.44 3.41 -1.26 -4.93 113.62 104.43 1wh3 n SER 85 Ca -0.01 1.16 -0.26 0.00 -0.26 0.00 0.00 58.87 59.49 1wh3 n SER 85 Cb 0.44 -0.96 0.08 0.00 -0.26 0.00 0.00 64.21 63.50 1wh3 n SER 85 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1wh3 s SER 86 N 1.16 4.69 0.00 4.04 0.01 -1.26 -5.15 113.70 117.19 1wh3 s SER 86 Ca 0.95 0.49 0.00 0.00 1.31 0.00 0.00 55.95 58.70 1wh3 s SER 86 Cb -1.28 -1.08 0.00 0.00 0.21 0.00 0.00 66.02 63.87 1wh3 s SER 86 CO 0.63 -1.70 0.00 0.61 0.41 0.00 0.00 173.24 173.20