#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 4.43 -0.38 1.61 0.01 -1.26 -5.07 113.70 113.04 1wh3 s SER 2 Ca 0.00 -2.98 -0.29 0.00 1.31 0.00 0.00 55.95 53.99 1wh3 s SER 2 Cb 0.00 -1.66 0.01 0.00 0.21 0.00 0.00 66.02 64.57 1wh3 s SER 2 CO 0.00 -0.25 1.39 -0.55 0.41 0.00 0.00 173.24 174.24 1wh3 s SER 3 N -0.16 6.43 0.27 2.44 0.15 -1.26 -4.82 113.70 116.75 1wh3 s SER 3 Ca 0.17 0.94 0.00 0.00 0.70 0.00 0.00 55.95 57.76 1wh3 s SER 3 Cb -0.25 -2.54 0.00 0.00 -1.71 0.00 0.00 66.02 61.52 1wh3 s SER 3 CO -0.01 -1.34 0.00 0.61 1.20 0.00 0.00 173.24 173.71 1wh3 n GLY 4 N 4.87 -0.90 3.25 9.45 0.00 -1.26 -4.98 105.19 115.62 1wh3 n GLY 4 Ca 0.16 -1.19 -0.09 0.00 0.00 0.00 0.00 46.02 44.90 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 -4.00 0.16 -0.25 1.61 0.01 -1.26 -5.17 113.70 104.80 1wh3 s SER 5 Ca 0.00 -0.97 -0.15 0.00 1.31 0.00 0.00 55.95 56.14 1wh3 s SER 5 Cb 0.00 0.37 0.07 0.00 0.21 0.00 0.00 66.02 66.67 1wh3 s SER 5 CO 0.00 -0.81 0.62 -0.94 0.41 0.00 0.00 173.24 172.51 1wh3 s SER 6 N -2.98 -0.81 0.00 2.44 1.04 -1.26 -5.13 113.70 106.99 1wh3 s SER 6 Ca 0.18 1.34 0.00 0.00 0.48 0.00 0.00 55.95 57.95 1wh3 s SER 6 Cb 0.05 1.23 0.00 0.00 0.10 0.00 0.00 66.02 67.40 1wh3 s SER 6 CO -0.01 -0.23 0.00 0.61 0.98 0.00 0.00 173.24 174.60 1wh3 n GLY 7 N 4.15 -0.29 3.67 7.32 0.00 -1.26 -3.81 105.19 114.97 1wh3 n GLY 7 Ca -0.20 -1.52 -0.29 0.00 0.00 0.00 0.00 46.02 44.00 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 3.85 -0.31 -0.61 -4.36 -0.13 -4.88 121.20 114.76 1wh3 s ILE 8 Ca 0.00 -1.14 -0.10 0.00 -0.26 0.00 0.00 60.65 59.15 1wh3 s ILE 8 Cb 0.00 -2.86 -0.01 0.00 1.25 0.00 0.00 42.46 40.84 1wh3 s ILE 8 CO 0.00 0.06 0.17 -1.58 0.24 0.00 0.00 174.94 173.83 1wh3 s GLN 9 N -2.45 3.43 0.29 0.37 0.74 -1.26 -2.49 119.66 118.28 1wh3 s GLN 9 Ca 0.25 -0.67 0.08 0.00 0.05 0.00 0.00 55.36 55.08 1wh3 s GLN 9 Cb -0.11 -3.61 -0.04 0.00 1.10 0.00 0.00 33.01 30.35 1wh3 s GLN 9 CO 0.18 -0.40 0.16 0.14 -0.55 0.00 0.00 175.29 174.82 1wh3 s VAL 10 N 1.65 3.82 -0.34 1.34 -7.23 -0.99 -0.81 120.40 117.84 1wh3 s VAL 10 Ca 0.05 -1.56 -0.03 0.00 -1.81 0.00 0.00 61.98 58.63 1wh3 s VAL 10 Cb -0.17 -3.17 0.06 0.00 0.56 0.00 0.00 36.38 33.67 1wh3 s VAL 10 CO 0.07 -0.29 0.07 -0.36 -0.31 0.00 0.00 175.10 174.28 1wh3 s PHE 11 N -2.26 3.35 -0.43 2.82 0.08 0.31 -2.23 117.98 119.63 1wh3 s PHE 11 Ca 0.35 -1.95 -0.24 0.00 0.12 0.00 0.00 56.93 55.21 1wh3 s PHE 11 Cb -0.06 -2.44 0.02 0.00 -0.57 0.00 0.00 43.02 39.97 1wh3 s PHE 11 CO 0.24 -0.84 0.82 0.08 -0.10 0.00 0.00 175.22 175.42 1wh3 s VAL 12 N 1.25 4.63 -0.63 -0.44 1.01 -0.54 -0.59 120.40 125.09 1wh3 s VAL 12 Ca -0.01 0.63 -0.23 0.00 0.00 0.00 0.00 61.98 62.38 1wh3 s VAL 12 Cb -0.20 -4.31 0.06 0.00 0.00 0.00 0.00 36.38 31.93 1wh3 s VAL 12 CO -0.01 -0.66 0.95 -0.75 0.00 0.00 0.00 175.10 174.62 1wh3 s LYS 13 N 3.34 3.15 0.63 2.72 2.20 0.63 -1.93 119.74 130.47 1wh3 s LYS 13 Ca 0.32 -0.74 -0.17 0.00 -0.36 0.00 0.00 55.97 55.02 1wh3 s LYS 13 Cb -0.12 -4.19 -0.02 0.00 -1.51 0.00 0.00 37.83 31.99 1wh3 s LYS 13 CO 0.22 -1.74 1.16 0.54 -0.36 0.00 0.00 175.35 175.17 1wh3 s ASN 14 N 3.50 5.11 0.00 1.43 2.20 -1.19 -1.00 114.94 124.98 1wh3 s ASN 14 Ca 0.23 2.22 0.15 0.00 -0.94 0.00 0.00 52.86 54.52 1wh3 s ASN 14 Cb -0.16 -2.58 0.79 0.00 -2.00 0.00 0.00 41.25 37.30 1wh3 s ASN 14 CO 0.12 -1.64 1.39 -0.81 -2.94 0.00 0.00 177.10 173.21 1wh3 n PRO 15 N -1.96 0.28 -0.06 3.55 -0.04 -1.13 -3.34 135.00 132.30 1wh3 n PRO 15 Ca 0.12 0.11 -0.02 0.00 -0.04 0.00 0.00 63.50 63.67 1wh3 n PRO 15 Cb 0.51 -1.50 -0.01 0.00 -0.04 0.00 0.00 33.50 32.45 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 0.00 0.00 3.54 3.58 -1.90 -3.49 116.42 118.15 1wh3 h ASP 16 Ca 0.00 -0.09 0.00 0.00 0.42 0.00 0.00 57.03 57.36 1wh3 h ASP 16 Cb 0.10 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.15 1wh3 h ASP 16 CO 0.00 0.60 0.00 0.61 -2.88 0.00 0.00 179.24 177.57 1wh3 n GLY 17 N 1.73 -1.28 0.00 -0.78 0.00 -1.21 -5.18 105.19 98.47 1wh3 n GLY 17 Ca -0.03 0.37 0.00 0.00 0.00 0.00 0.00 46.02 46.37 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 1.35 3.56 -0.02 0.00 -1.26 -5.04 105.19 103.78 1wh3 n GLY 18 Ca 0.00 -0.76 -0.01 0.00 0.00 0.00 0.00 46.02 45.26 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 0.66 -0.89 0.38 1.61 1.04 -1.26 -3.18 113.70 112.06 1wh3 s SER 19 Ca 0.00 1.24 0.07 0.00 0.48 0.00 0.00 55.95 57.75 1wh3 s SER 19 Cb 0.00 1.94 -0.01 0.00 0.10 0.00 0.00 66.02 68.05 1wh3 s SER 19 CO 0.00 -0.18 0.42 -0.31 0.98 0.00 0.00 173.24 174.16 1wh3 s TYR 20 N 2.56 2.86 -0.27 5.02 2.02 -0.81 -4.88 117.35 123.84 1wh3 s TYR 20 Ca -0.05 -0.37 0.01 0.00 -0.37 0.00 0.00 57.07 56.29 1wh3 s TYR 20 Cb -0.09 -2.10 0.05 0.00 -0.40 0.00 0.00 41.96 39.43 1wh3 s TYR 20 CO -0.18 -0.10 -0.08 0.00 -1.57 0.00 0.00 175.55 173.62 1wh3 s ALA 21 N -2.35 2.65 -0.01 3.71 0.00 -1.26 -1.46 121.76 123.04 1wh3 s ALA 21 Ca 0.47 -1.75 -0.02 0.00 0.00 0.00 0.00 51.96 50.67 1wh3 s ALA 21 Cb -0.07 -1.70 -0.04 0.00 0.00 0.00 0.00 23.12 21.32 1wh3 s ALA 21 CO 0.29 -1.19 0.14 0.71 0.00 0.00 0.00 175.76 175.71 1wh3 s TYR 22 N 1.16 3.43 -0.28 0.00 1.51 -0.95 -4.94 117.35 117.28 1wh3 s TYR 22 Ca -0.07 0.29 -0.04 0.00 -1.01 0.00 0.00 57.07 56.23 1wh3 s TYR 22 Cb -0.20 -1.79 0.02 0.00 -0.11 0.00 0.00 41.96 39.89 1wh3 s TYR 22 CO -0.04 0.61 0.03 0.00 -1.11 0.00 0.00 175.55 175.03 1wh3 s ALA 23 N -1.27 2.91 -0.07 3.71 0.00 -1.26 -2.34 121.76 123.44 1wh3 s ALA 23 Ca 0.25 -1.53 -0.17 0.00 0.00 0.00 0.00 51.96 50.51 1wh3 s ALA 23 Cb -0.12 -1.98 0.04 0.00 0.00 0.00 0.00 23.12 21.05 1wh3 s ALA 23 CO 0.17 -0.98 0.41 -1.50 0.00 0.00 0.00 175.76 173.86 1wh3 s ILE 24 N 1.40 0.03 0.33 0.00 2.07 -1.04 -4.96 121.20 119.02 1wh3 s ILE 24 Ca 0.00 -0.23 -0.28 0.00 -1.41 0.00 0.00 60.65 58.73 1wh3 s ILE 24 Cb -0.18 -0.67 -0.10 0.00 0.13 0.00 0.00 42.46 41.65 1wh3 s ILE 24 CO -0.00 -0.13 1.19 0.21 -1.91 0.00 0.00 174.94 174.30 1wh3 s ASN 25 N -0.73 6.91 0.52 4.50 3.84 -1.26 -0.95 114.94 127.77 1wh3 s ASN 25 Ca -0.08 2.44 0.30 0.00 0.21 0.00 0.00 52.86 55.73 1wh3 s ASN 25 Cb -0.04 -2.63 1.26 0.00 -0.55 0.00 0.00 41.25 39.29 1wh3 s ASN 25 CO 0.04 -0.41 1.95 1.55 -2.79 0.00 0.00 177.10 177.44 1wh3 h PRO 26 N 3.38 0.00 -0.15 0.43 0.13 -1.93 -2.93 132.00 130.93 1wh3 h PRO 26 Ca -0.48 0.00 -0.15 0.00 -0.87 0.00 0.00 66.00 64.50 1wh3 h PRO 26 Cb 1.22 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.34 1wh3 h PRO 26 CO 0.65 0.09 -0.55 -0.91 -0.23 0.00 0.00 178.00 177.05 1wh3 h ASN 27 N 0.00 0.51 -3.21 1.44 2.35 -1.99 -3.17 115.58 111.51 1wh3 h ASN 27 Ca -0.00 -0.27 -0.42 0.00 -0.55 0.00 0.00 56.30 55.06 1wh3 h ASN 27 Cb 0.56 -0.15 0.21 0.00 0.05 0.00 0.00 38.32 38.99 1wh3 h ASN 27 CO 0.01 0.95 -0.02 -0.44 -1.65 0.00 0.00 177.43 176.28 1wh3 s SER 28 N -6.91 0.31 0.47 5.81 0.01 -1.11 -4.83 113.70 107.45 1wh3 s SER 28 Ca -0.06 1.21 -0.06 0.00 1.31 0.00 0.00 55.95 58.34 1wh3 s SER 28 Cb 0.12 -1.84 -0.04 0.00 0.21 0.00 0.00 66.02 64.47 1wh3 s SER 28 CO 0.82 -4.57 0.79 -0.36 0.41 0.00 0.00 173.24 170.33 1wh3 s PHE 29 N -2.45 3.55 0.36 2.43 0.08 -1.26 -3.56 117.98 117.11 1wh3 s PHE 29 Ca 0.68 0.87 0.06 0.00 0.12 0.00 0.00 56.93 58.66 1wh3 s PHE 29 Cb -0.20 -2.34 0.74 0.00 -0.57 0.00 0.00 43.02 40.65 1wh3 s PHE 29 CO 0.62 -0.25 1.93 0.82 -0.10 0.00 0.00 175.22 178.24 1wh3 h ILE 30 N 0.39 0.98 -0.58 0.64 1.08 -0.58 -2.12 117.51 117.32 1wh3 h ILE 30 Ca -0.47 -0.26 0.12 0.00 -0.39 0.00 0.00 64.86 63.86 1wh3 h ILE 30 Cb 1.20 0.15 -0.09 0.00 -3.07 0.00 0.00 36.82 35.01 1wh3 h ILE 30 CO 0.62 0.14 0.05 0.25 -0.69 0.00 0.00 178.15 178.52 1wh3 h LEU 31 N 0.76 -0.16 -0.76 1.44 5.85 -1.73 -1.13 115.31 119.59 1wh3 h LEU 31 Ca 0.35 0.13 0.17 0.00 0.84 0.00 0.00 57.88 59.37 1wh3 h LEU 31 Cb 0.36 0.21 -0.12 0.00 0.37 0.00 0.00 40.66 41.49 1wh3 h LEU 31 CO -0.13 -0.06 0.15 1.23 -0.34 0.00 0.00 178.44 179.29 1wh3 h GLY 32 N 0.17 1.04 0.94 3.75 0.00 -1.70 -0.96 103.07 106.30 1wh3 h GLY 32 Ca 0.31 -0.01 0.00 0.00 0.00 0.00 0.00 47.33 47.63 1wh3 h GLY 32 CO -0.46 -0.24 -0.05 -2.00 0.00 0.00 0.00 176.54 173.78 1wh3 h LEU 33 N 0.23 -0.14 -0.07 3.11 5.85 -1.31 -3.02 115.31 119.96 1wh3 h LEU 33 Ca 0.44 0.01 0.04 0.00 0.84 0.00 0.00 57.88 59.21 1wh3 h LEU 33 Cb 0.77 0.05 -0.06 0.00 0.37 0.00 0.00 40.66 41.80 1wh3 h LEU 33 CO -0.56 -0.09 -0.32 0.11 -0.34 0.00 0.00 178.44 177.24 1wh3 h LYS 34 N -0.13 -0.41 -0.98 1.25 6.56 -0.96 -1.62 116.57 120.28 1wh3 h LYS 34 Ca 0.00 0.03 0.29 0.00 -1.06 0.00 0.00 60.65 59.91 1wh3 h LYS 34 Cb 0.12 0.09 -0.18 0.00 -0.57 0.00 0.00 32.23 31.69 1wh3 h LYS 34 CO -0.01 -0.28 0.11 0.37 -2.06 0.00 0.00 179.45 177.58 1wh3 h GLN 35 N -0.43 0.02 -0.72 3.15 5.75 -1.15 0.93 115.11 122.67 1wh3 h GLN 35 Ca 0.08 -0.00 0.02 0.00 -0.15 0.00 0.00 58.65 58.59 1wh3 h GLN 35 Cb 0.55 -0.01 -0.04 0.00 1.07 0.00 0.00 27.48 29.05 1wh3 h GLN 35 CO -0.31 0.02 0.47 1.96 -2.65 0.00 0.00 178.83 178.31 1wh3 h GLN 36 N 0.02 0.91 -0.21 1.69 4.20 -1.20 0.17 115.11 120.70 1wh3 h GLN 36 Ca 0.63 -0.05 -0.06 0.00 0.06 0.00 0.00 58.65 59.22 1wh3 h GLN 36 Cb 1.35 -0.20 -0.01 0.00 0.30 0.00 0.00 27.48 28.91 1wh3 h GLN 36 CO -0.88 0.60 -0.12 0.82 -0.67 0.00 0.00 178.83 178.58 1wh3 h ILE 37 N 0.93 1.20 0.05 2.54 2.04 0.11 -1.07 117.51 123.30 1wh3 h ILE 37 Ca 0.27 -0.88 -0.00 0.00 1.00 0.00 0.00 64.86 65.26 1wh3 h ILE 37 Cb -0.06 1.18 0.00 0.00 -0.74 0.00 0.00 36.82 37.20 1wh3 h ILE 37 CO -0.08 0.28 -0.02 -0.08 0.00 0.00 0.00 178.15 178.25 1wh3 h GLU 38 N 0.32 -0.06 0.00 2.37 4.22 -0.35 0.26 114.58 121.34 1wh3 h GLU 38 Ca 0.06 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.51 1wh3 h GLU 38 Cb 0.42 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.68 1wh3 h GLU 38 CO 0.02 0.58 0.00 -0.25 -2.18 0.00 0.00 179.01 177.19 1wh3 n ASP 39 N -4.76 0.46 -0.06 1.04 8.00 0.52 0.20 116.55 121.95 1wh3 n ASP 39 Ca -0.08 0.67 -0.06 0.00 0.71 0.00 0.00 54.79 56.03 1wh3 n ASP 39 Cb 0.33 -0.75 -0.02 0.00 -0.02 0.00 0.00 41.12 40.66 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 -2.07 0.38 0.08 -1.24 1.13 -0.41 -4.67 117.38 110.57 1wh3 n GLN 40 Ca 0.00 0.15 -0.05 0.00 -1.94 0.00 0.00 57.00 55.16 1wh3 n GLN 40 Cb 0.10 -1.17 -0.07 0.00 0.11 0.00 0.00 30.24 29.21 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 -0.72 0.00 0.00 -1.09 4.20 -0.51 -3.48 115.11 113.51 1wh3 h GLN 41 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 1wh3 h GLN 41 Cb 0.72 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.50 1wh3 h GLN 41 CO 0.00 0.89 0.00 0.41 -0.67 0.00 0.00 178.83 179.46 1wh3 n GLY 42 N 1.25 2.49 3.66 3.46 0.00 0.54 -5.01 105.19 111.59 1wh3 n GLY 42 Ca 0.00 -0.27 -0.44 0.00 0.00 0.00 0.00 46.02 45.31 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 2.97 -4.75 0.99 0.00 -1.25 -4.80 117.00 110.15 1wh3 n LEU 43 Ca 0.00 1.17 -0.31 0.00 0.00 0.00 0.00 56.01 56.87 1wh3 n LEU 43 Cb 0.00 -1.41 0.11 0.00 0.00 0.00 0.00 43.42 42.11 1wh3 n LEU 43 CO 0.00 -0.66 0.69 -2.16 0.00 0.00 0.00 177.39 175.26 1wh3 s PRO 44 N -1.02 1.91 -0.09 1.96 0.04 -1.26 -3.72 135.00 132.82 1wh3 s PRO 44 Ca 0.63 1.05 -0.25 0.00 0.04 0.00 0.00 61.00 62.47 1wh3 s PRO 44 Cb -0.64 -1.87 -0.21 0.00 0.04 0.00 0.00 34.50 31.82 1wh3 s PRO 44 CO 0.55 -1.86 0.90 0.87 0.04 0.00 0.00 177.00 177.50 1wh3 h LYS 45 N -1.28 -0.04 -1.30 4.56 1.57 -1.91 -2.32 116.57 115.85 1wh3 h LYS 45 Ca -0.46 0.00 0.43 0.00 -1.87 0.00 0.00 60.65 58.76 1wh3 h LYS 45 Cb 1.25 0.01 -0.13 0.00 0.08 0.00 0.00 32.23 33.44 1wh3 h LYS 45 CO 0.52 0.65 0.83 1.57 -0.57 0.00 0.00 179.45 182.45 1wh3 h LYS 46 N -0.82 0.08 0.00 3.15 2.10 -2.02 -1.84 116.57 117.22 1wh3 h LYS 46 Ca -0.00 -0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.64 1wh3 h LYS 46 Cb 0.70 -0.02 0.00 0.00 -0.90 0.00 0.00 32.23 32.02 1wh3 h LYS 46 CO 0.01 0.05 -0.12 1.96 -2.00 0.00 0.00 179.45 179.36 1wh3 h GLN 47 N 0.09 0.00 -6.14 0.07 1.08 -1.96 -3.46 115.11 104.79 1wh3 h GLN 47 Ca 0.82 0.00 -0.71 0.00 -1.45 0.00 0.00 58.65 57.31 1wh3 h GLN 47 Cb 2.55 0.00 0.01 0.00 -0.05 0.00 0.00 27.48 29.99 1wh3 h GLN 47 CO -0.44 0.00 1.03 0.00 -0.95 0.00 0.00 178.83 178.47 1wh3 n GLN 48 N -4.12 1.28 -3.98 1.46 10.64 -0.69 -3.58 117.38 118.39 1wh3 n GLN 48 Ca -0.02 0.45 -0.30 0.00 -1.83 0.00 0.00 57.00 55.30 1wh3 n GLN 48 Cb 0.06 -2.24 -0.16 0.00 -0.86 0.00 0.00 30.24 27.04 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 4.16 1.93 -0.05 2.61 0.74 -1.16 -4.83 119.66 123.06 1wh3 s GLN 49 Ca 1.00 -0.89 -0.17 0.00 0.05 0.00 0.00 55.36 55.34 1wh3 s GLN 49 Cb -0.99 -2.47 -0.05 0.00 1.10 0.00 0.00 33.01 30.60 1wh3 s GLN 49 CO 0.61 -0.47 0.48 -0.51 -0.55 0.00 0.00 175.29 174.84 1wh3 s LEU 50 N 1.39 4.38 0.16 3.68 1.43 -1.26 -3.09 118.68 125.37 1wh3 s LEU 50 Ca -0.03 0.94 0.10 0.00 -1.03 0.00 0.00 54.13 54.11 1wh3 s LEU 50 Cb -0.17 -2.70 -0.04 0.00 0.03 0.00 0.00 46.19 43.31 1wh3 s LEU 50 CO -0.08 0.14 -0.23 -0.70 0.23 0.00 0.00 176.35 175.72 1wh3 s GLU 51 N -0.15 1.36 -0.20 1.70 2.12 -1.01 -2.78 118.70 119.74 1wh3 s GLU 51 Ca 0.26 -1.39 -0.03 0.00 0.36 0.00 0.00 54.97 54.16 1wh3 s GLU 51 Cb -0.16 -1.64 0.06 0.00 0.26 0.00 0.00 34.13 32.65 1wh3 s GLU 51 CO 0.13 0.36 0.06 0.12 -0.54 0.00 0.00 175.26 175.39 1wh3 s PHE 52 N -1.55 0.79 -1.38 5.30 2.19 -0.41 -3.23 117.98 119.69 1wh3 s PHE 52 Ca 0.15 -0.76 -0.12 0.00 0.33 0.00 0.00 56.93 56.53 1wh3 s PHE 52 Cb -0.08 -0.96 0.10 0.00 -1.31 0.00 0.00 43.02 40.77 1wh3 s PHE 52 CO 0.07 -0.61 0.57 0.94 1.83 0.00 0.00 175.22 178.03 1wh3 n GLN 53 N 5.11 -3.27 -1.94 10.12 -0.06 -1.26 -1.03 117.38 125.06 1wh3 n GLN 53 Ca -0.08 0.41 0.00 0.00 -2.00 0.00 0.00 57.00 55.33 1wh3 n GLN 53 Cb 0.47 -5.12 0.00 0.00 -4.06 0.00 0.00 30.24 21.53 1wh3 n GLN 53 CO 0.00 0.00 0.00 0.41 -0.20 0.00 0.00 177.06 177.27 1wh3 n GLY 54 N -1.21 0.95 2.98 1.69 0.00 -1.26 -5.08 105.19 103.25 1wh3 n GLY 54 Ca 0.02 -0.55 -0.19 0.00 0.00 0.00 0.00 46.02 45.30 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 -3.90 0.84 -0.50 1.61 -0.21 -0.20 -5.11 119.66 112.20 1wh3 s GLN 55 Ca 0.00 -0.26 -0.22 0.00 0.02 0.00 0.00 55.36 54.90 1wh3 s GLN 55 Cb 0.00 -0.80 0.04 0.00 1.00 0.00 0.00 33.01 33.25 1wh3 s GLN 55 CO 0.00 0.09 0.79 0.08 -2.12 0.00 0.00 175.29 174.13 1wh3 s VAL 56 N 0.23 4.62 -0.73 1.09 1.01 -1.26 -1.29 120.40 124.06 1wh3 s VAL 56 Ca -0.03 0.12 -0.26 0.00 0.00 0.00 0.00 61.98 61.81 1wh3 s VAL 56 Cb -0.08 -4.39 0.01 0.00 0.00 0.00 0.00 36.38 31.92 1wh3 s VAL 56 CO 0.00 -0.88 1.53 -0.76 0.00 0.00 0.00 175.10 174.99 1wh3 s LEU 57 N 3.35 3.23 0.88 3.92 1.43 -1.12 -4.99 118.68 125.38 1wh3 s LEU 57 Ca 0.26 -0.28 -0.11 0.00 -1.03 0.00 0.00 54.13 52.97 1wh3 s LEU 57 Cb -0.14 -2.55 0.12 0.00 0.03 0.00 0.00 46.19 43.65 1wh3 s LEU 57 CO 0.18 -2.05 1.10 -1.10 0.23 0.00 0.00 176.35 174.71 1wh3 s GLN 58 N 6.19 1.39 -0.03 1.70 -1.52 -1.26 -4.77 119.66 121.36 1wh3 s GLN 58 Ca 0.49 1.07 -0.20 0.00 -1.95 0.00 0.00 55.36 54.77 1wh3 s GLN 58 Cb -0.09 -1.80 -0.14 0.00 -0.22 0.00 0.00 33.01 30.76 1wh3 s GLN 58 CO 0.14 -2.22 0.89 -0.44 -0.25 0.00 0.00 175.29 173.41 1wh3 h ASP 59 N -1.55 -0.34 -0.72 5.90 5.19 -1.94 -3.21 116.42 119.77 1wh3 h ASP 59 Ca -0.47 -0.19 0.17 0.00 -0.62 0.00 0.00 57.03 55.92 1wh3 h ASP 59 Cb 1.27 0.09 -0.04 0.00 0.18 0.00 0.00 39.33 40.82 1wh3 h ASP 59 CO 0.51 0.13 0.49 4.11 -3.12 0.00 0.00 179.24 181.36 1wh3 h TRP 60 N -0.94 0.31 -3.66 4.55 0.09 -1.97 -2.85 115.95 111.48 1wh3 h TRP 60 Ca -0.04 0.01 -0.46 0.00 0.09 0.00 0.00 58.89 58.48 1wh3 h TRP 60 Cb 0.50 -0.10 0.19 0.00 0.08 0.00 0.00 29.16 29.84 1wh3 h TRP 60 CO 0.04 0.11 0.11 -0.51 0.09 0.00 0.00 178.44 178.28 1wh3 s LEU 61 N -9.12 1.55 0.42 0.11 1.43 -1.21 -4.73 118.68 107.13 1wh3 s LEU 61 Ca -0.07 1.64 0.07 0.00 -1.03 0.00 0.00 54.13 54.74 1wh3 s LEU 61 Cb 0.21 -3.75 -0.05 0.00 0.03 0.00 0.00 46.19 42.63 1wh3 s LEU 61 CO 0.76 -3.66 0.18 -0.83 0.23 0.00 0.00 176.35 173.03 1wh3 s GLY 62 N -2.76 2.37 0.09 -3.19 0.00 -1.26 -0.31 107.32 102.26 1wh3 s GLY 62 Ca 0.67 -2.04 -0.15 0.00 0.00 0.00 0.00 44.72 43.19 1wh3 s GLY 62 CO 0.61 -1.93 1.41 1.41 0.00 0.00 0.00 173.10 174.60 1wh3 h LEU 63 N 1.41 0.70 -1.76 0.66 4.07 -1.63 -2.91 115.31 115.86 1wh3 h LEU 63 Ca -0.43 -0.47 0.00 0.00 0.08 0.00 0.00 57.88 57.06 1wh3 h LEU 63 Cb 1.26 -0.20 0.00 0.00 1.08 0.00 0.00 40.66 42.80 1wh3 h LEU 63 CO 0.70 1.03 0.00 1.23 -1.08 0.00 0.00 178.44 180.33 1wh3 h GLY 64 N 0.39 0.00 0.86 0.83 0.00 -1.78 -2.64 103.07 100.73 1wh3 h GLY 64 Ca 0.04 0.00 0.02 0.00 0.00 0.00 0.00 47.33 47.39 1wh3 h GLY 64 CO 0.07 0.00 0.21 -2.22 0.00 0.00 0.00 176.54 174.60 1wh3 h ILE 65 N 0.00 1.01 -0.79 2.60 1.08 -1.85 -2.19 117.51 117.37 1wh3 h ILE 65 Ca 0.00 -0.15 -0.48 0.00 -0.39 0.00 0.00 64.86 63.84 1wh3 h ILE 65 Cb 0.21 0.54 -0.24 0.00 -3.07 0.00 0.00 36.82 34.27 1wh3 h ILE 65 CO 0.00 0.08 0.62 -1.22 -0.69 0.00 0.00 178.15 176.94 1wh3 n TYR 66 N -4.90 2.51 -3.45 1.37 4.01 -1.09 -4.86 117.16 110.75 1wh3 n TYR 66 Ca 0.01 -2.17 -0.22 0.00 -0.16 0.00 0.00 57.90 55.36 1wh3 n TYR 66 Cb 0.07 -1.07 -0.03 0.00 -0.31 0.00 0.00 39.34 38.01 1wh3 n TYR 66 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1wh3 n GLY 67 N -0.58 -0.46 3.72 2.72 0.00 -0.82 -4.86 105.19 104.90 1wh3 n GLY 67 Ca 0.49 0.05 -0.42 0.00 0.00 0.00 0.00 46.02 46.14 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 -2.71 4.55 0.18 -0.61 1.01 -1.02 -5.03 121.20 117.57 1wh3 s ILE 68 Ca 0.40 1.94 0.01 0.00 0.00 0.00 0.00 60.65 63.00 1wh3 s ILE 68 Cb -0.23 -4.24 -0.04 0.00 0.01 0.00 0.00 42.46 37.96 1wh3 s ILE 68 CO 0.50 0.21 0.05 -1.10 0.00 0.00 0.00 174.94 174.60 1wh3 s GLN 69 N 0.59 1.14 0.95 2.79 -0.21 -1.26 -4.52 119.66 119.14 1wh3 s GLN 69 Ca 0.51 -1.57 -0.15 0.00 0.02 0.00 0.00 55.36 54.17 1wh3 s GLN 69 Cb -0.24 -0.08 -0.06 0.00 1.00 0.00 0.00 33.01 33.64 1wh3 s GLN 69 CO 0.29 -0.23 -0.16 -0.40 -2.12 0.00 0.00 175.29 172.67 1wh3 n ASP 70 N -0.26 -3.91 -3.18 5.90 5.75 -1.26 -3.07 116.55 116.51 1wh3 n ASP 70 Ca -0.04 0.28 -0.21 0.00 -0.01 0.00 0.00 54.79 54.81 1wh3 n ASP 70 Cb 0.64 -0.99 0.07 0.00 -1.03 0.00 0.00 41.12 39.81 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 1.03 -5.88 -4.75 -1.12 7.64 0.01 -4.94 113.62 105.61 1wh3 n SER 71 Ca 0.03 -0.45 -0.23 0.00 1.01 0.00 0.00 58.87 59.23 1wh3 n SER 71 Cb 0.54 -4.53 -0.06 0.00 -1.01 0.00 0.00 64.21 59.16 1wh3 n SER 71 CO 0.00 0.00 0.00 -1.81 -3.01 0.00 0.00 175.04 170.22 1wh3 s ASP 72 N -3.21 4.78 -0.05 6.43 1.11 -1.17 -4.99 116.67 119.57 1wh3 s ASP 72 Ca 0.49 -0.72 0.06 0.00 0.18 0.00 0.00 52.55 52.56 1wh3 s ASP 72 Cb -0.22 -0.77 -0.01 0.00 1.07 0.00 0.00 42.92 42.99 1wh3 s ASP 72 CO 0.61 -0.30 -0.25 -0.89 1.18 0.00 0.00 175.17 175.52 1wh3 s THR 73 N -2.40 2.02 -0.09 -1.27 2.01 -1.26 -0.53 115.64 114.11 1wh3 s THR 73 Ca 0.38 -1.05 0.03 0.00 0.31 0.00 0.00 61.69 61.35 1wh3 s THR 73 Cb -0.03 -1.70 0.01 0.00 0.01 0.00 0.00 72.50 70.78 1wh3 s THR 73 CO 0.23 0.56 -0.17 -0.76 -0.69 0.00 0.00 174.62 173.79 1wh3 s LEU 74 N -0.21 1.83 -0.14 4.42 1.43 0.24 -4.93 118.68 121.31 1wh3 s LEU 74 Ca -0.02 -0.43 -0.25 0.00 -1.03 0.00 0.00 54.13 52.40 1wh3 s LEU 74 Cb -0.13 -1.11 -0.02 0.00 0.03 0.00 0.00 46.19 44.96 1wh3 s LEU 74 CO 0.03 0.07 0.81 -0.63 0.23 0.00 0.00 176.35 176.86 1wh3 s ILE 75 N 0.66 4.92 -0.21 -0.59 -1.09 -1.20 -0.27 121.20 123.41 1wh3 s ILE 75 Ca -0.13 1.61 -0.05 0.00 -2.23 0.00 0.00 60.65 59.84 1wh3 s ILE 75 Cb -0.16 -4.12 -0.03 0.00 -1.58 0.00 0.00 42.46 36.57 1wh3 s ILE 75 CO 0.04 0.08 0.01 -0.22 -1.23 0.00 0.00 174.94 173.62 1wh3 s LEU 76 N 1.83 3.30 -0.04 2.97 2.96 -0.17 -2.40 118.68 127.13 1wh3 s LEU 76 Ca 0.39 -0.19 -0.01 0.00 -0.22 0.00 0.00 54.13 54.09 1wh3 s LEU 76 Cb -0.17 -1.85 0.03 0.00 0.50 0.00 0.00 46.19 44.70 1wh3 s LEU 76 CO 0.14 0.05 0.07 -0.44 -1.32 0.00 0.00 176.35 174.86 1wh3 s SER 77 N 1.08 -0.01 0.32 3.68 0.01 -1.18 -2.84 113.70 114.76 1wh3 s SER 77 Ca 0.03 0.14 -0.28 0.00 1.31 0.00 0.00 55.95 57.15 1wh3 s SER 77 Cb -0.14 0.05 -0.09 0.00 0.21 0.00 0.00 66.02 66.04 1wh3 s SER 77 CO 0.02 -0.12 1.13 -0.75 0.41 0.00 0.00 173.24 173.93 1wh3 s LYS 78 N 0.94 4.45 0.42 12.44 2.20 -1.26 -2.97 119.74 135.96 1wh3 s LYS 78 Ca -0.08 1.82 -0.26 0.00 -0.36 0.00 0.00 55.97 57.09 1wh3 s LYS 78 Cb -0.10 -3.01 -0.09 0.00 -1.51 0.00 0.00 37.83 33.12 1wh3 s LYS 78 CO -0.04 0.04 1.45 0.15 -0.36 0.00 0.00 175.35 176.59 1wh3 s LYS 79 N -1.76 3.85 0.04 4.03 -0.14 -1.23 -4.93 119.74 119.60 1wh3 s LYS 79 Ca 0.49 2.47 -0.21 0.00 -1.36 0.00 0.00 55.97 57.35 1wh3 s LYS 79 Cb -0.31 -2.78 -0.14 0.00 -1.68 0.00 0.00 37.83 32.92 1wh3 s LYS 79 CO 0.40 -0.70 1.40 1.57 -0.76 0.00 0.00 175.35 177.26 1wh3 h LYS 80 N 2.59 0.27 -3.56 1.68 2.10 -1.95 -3.46 116.57 114.24 1wh3 h LYS 80 Ca -0.51 -0.12 -0.11 0.00 -2.00 0.00 0.00 60.65 57.91 1wh3 h LYS 80 Cb 1.26 -0.01 -0.18 0.00 -0.90 0.00 0.00 32.23 32.40 1wh3 h LYS 80 CO 0.62 0.60 -0.40 0.20 -2.00 0.00 0.00 179.45 178.47 1wh3 s GLY 81 N -3.21 0.04 -0.10 0.07 0.00 -1.26 -5.07 107.32 97.78 1wh3 s GLY 81 Ca -0.14 -0.28 -0.22 0.00 0.00 0.00 0.00 44.72 44.08 1wh3 s GLY 81 CO 0.73 -0.45 0.73 0.23 0.00 0.00 0.00 173.10 174.33 1wh3 h SER 82 N 3.51 -0.04 -4.67 1.64 0.87 -2.02 -3.48 113.55 109.36 1wh3 h SER 82 Ca -0.32 -0.65 -0.06 0.00 -1.23 0.00 0.00 61.79 59.54 1wh3 h SER 82 Cb 1.19 0.01 -0.20 0.00 -0.44 0.00 0.00 62.40 62.96 1wh3 h SER 82 CO 0.48 0.73 0.16 -0.83 -0.53 0.00 0.00 176.83 176.83 1wh3 s GLY 83 N -3.80 -0.56 -0.58 5.77 0.00 -1.26 -5.10 107.32 101.80 1wh3 s GLY 83 Ca -0.14 1.52 -0.27 0.00 0.00 0.00 0.00 44.72 45.83 1wh3 s GLY 83 CO 0.53 1.19 1.84 2.56 0.00 0.00 0.00 173.10 179.23 1wh3 s PRO 84 N -0.69 2.72 -1.22 2.90 0.04 -1.26 -3.93 135.00 133.56 1wh3 s PRO 84 Ca -0.07 0.70 -0.07 0.00 0.04 0.00 0.00 61.00 61.59 1wh3 s PRO 84 Cb -0.02 -4.36 0.07 0.00 0.04 0.00 0.00 34.50 30.23 1wh3 s PRO 84 CO 0.07 -2.62 0.18 -1.13 0.04 0.00 0.00 177.00 173.54 1wh3 n SER 85 N 12.42 -0.14 -0.07 6.66 3.41 -1.26 -4.79 113.62 129.85 1wh3 n SER 85 Ca 0.21 -0.91 -0.17 0.00 -0.26 0.00 0.00 58.87 57.73 1wh3 n SER 85 Cb 0.51 -1.15 -0.13 0.00 -0.26 0.00 0.00 64.21 63.19 1wh3 n SER 85 CO 0.00 0.00 0.00 -1.28 -0.16 0.00 0.00 175.04 173.60 1wh3 h SER 86 N -0.85 0.03 0.00 4.04 0.87 -2.00 -3.56 113.55 112.08 1wh3 h SER 86 Ca -0.46 -0.82 0.00 0.00 -1.23 0.00 0.00 61.79 59.28 1wh3 h SER 86 Cb 1.00 -0.01 0.00 0.00 -0.44 0.00 0.00 62.40 62.95 1wh3 h SER 86 CO 0.57 1.21 0.00 0.61 -0.53 0.00 0.00 176.83 178.69