#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kfs s GLN 2 N 0.00 3.01 -0.24 0.54 0.74 -1.26 -5.10 119.66 117.35 3kfs s GLN 2 Ca 0.00 -0.82 -0.02 0.00 0.05 0.00 0.00 55.36 54.56 3kfs s GLN 2 Cb 0.00 -2.65 0.01 0.00 1.10 0.00 0.00 33.01 31.48 3kfs s GLN 2 CO 0.00 -0.23 -0.06 0.42 -0.55 0.00 0.00 175.29 174.87 3kfs s ILE 3 N 1.31 3.01 0.77 -2.34 1.01 -1.26 -5.09 121.20 118.60 3kfs s ILE 3 Ca 0.05 -0.83 -0.10 0.00 0.00 0.00 0.00 60.65 59.76 3kfs s ILE 3 Cb -0.13 -2.46 0.07 0.00 0.01 0.00 0.00 42.46 39.95 3kfs s ILE 3 CO -0.11 0.30 1.12 0.42 0.00 0.00 0.00 174.94 176.67 3kfs s THR 4 N 1.38 2.18 -0.17 2.92 -4.23 -1.26 -5.02 115.64 111.44 3kfs s THR 4 Ca 0.03 -0.06 0.16 0.00 -1.18 0.00 0.00 61.69 60.64 3kfs s THR 4 Cb -0.16 -3.03 0.39 0.00 1.34 0.00 0.00 72.50 71.04 3kfs s THR 4 CO -0.05 -0.04 1.25 0.18 -0.54 0.00 0.00 174.62 175.43 3kfs n LEU 5 N -3.17 2.92 0.25 4.79 4.77 -1.26 -4.63 117.00 120.66 3kfs n LEU 5 Ca 0.08 -3.30 0.12 0.00 -0.03 0.00 0.00 56.01 52.87 3kfs n LEU 5 Cb 0.61 -0.49 0.63 0.00 -2.33 0.00 0.00 43.42 41.83 3kfs n LEU 5 CO 0.55 0.89 0.91 -0.50 -1.33 0.00 0.00 177.39 177.92 3kfs h TRP 6 N 0.66 0.00 -2.76 -1.77 4.06 -2.06 -3.43 115.95 110.65 3kfs h TRP 6 Ca 0.02 0.00 -0.47 0.00 2.06 0.00 0.00 58.89 60.50 3kfs h TRP 6 Cb 1.16 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.18 3kfs h TRP 6 CO 0.35 0.16 -0.66 -1.59 -3.56 0.00 0.00 178.44 173.15 3kfs s LYS 7 N -3.99 1.54 0.29 0.49 -2.85 -1.26 -5.11 119.74 108.84 3kfs s LYS 7 Ca -0.02 -1.80 -0.30 0.00 -1.00 0.00 0.00 55.97 52.86 3kfs s LYS 7 Cb 0.12 -1.03 -0.13 0.00 -2.06 0.00 0.00 37.83 34.74 3kfs s LYS 7 CO 0.60 -0.03 1.40 0.54 0.10 0.00 0.00 175.35 177.97 3kfs n ARG 8 N -0.58 2.20 -1.96 1.78 1.74 -1.26 -4.86 116.66 113.72 3kfs n ARG 8 Ca -0.05 0.78 -0.42 0.00 -0.77 0.00 0.00 57.85 57.39 3kfs n ARG 8 Cb 0.64 -2.43 0.00 0.00 -1.02 0.00 0.00 32.46 29.65 3kfs n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 3kfs n PRO 9 N 1.52 3.05 -3.05 5.56 -0.04 -1.26 -4.95 135.00 135.83 3kfs n PRO 9 Ca 0.08 -2.88 -0.40 0.00 -0.04 0.00 0.00 63.50 60.27 3kfs n PRO 9 Cb 0.34 -3.23 -0.05 0.00 -0.04 0.00 0.00 33.50 30.52 3kfs n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3kfs s LEU 10 N 1.89 4.42 0.18 1.53 1.43 -1.26 -0.99 118.68 125.88 3kfs s LEU 10 Ca 0.46 1.34 0.03 0.00 -1.03 0.00 0.00 54.13 54.93 3kfs s LEU 10 Cb 0.12 -3.13 -0.05 0.00 0.03 0.00 0.00 46.19 43.16 3kfs s LEU 10 CO -0.05 0.02 -0.04 0.68 0.23 0.00 0.00 176.35 177.18 3kfs s VAL 11 N 0.05 1.00 0.11 -1.59 -7.23 -0.04 -4.93 120.40 107.76 3kfs s VAL 11 Ca 0.37 -2.03 -0.30 0.00 -1.81 0.00 0.00 61.98 58.20 3kfs s VAL 11 Cb -0.19 -2.07 -0.06 0.00 0.56 0.00 0.00 36.38 34.61 3kfs s VAL 11 CO 0.21 -0.55 1.09 -0.89 -0.31 0.00 0.00 175.10 174.65 3kfs s THR 12 N -3.44 4.15 0.32 5.32 2.01 -1.26 -1.17 115.64 121.57 3kfs s THR 12 Ca 0.22 1.69 0.10 0.00 0.31 0.00 0.00 61.69 64.01 3kfs s THR 12 Cb 0.04 -4.08 -0.06 0.00 0.01 0.00 0.00 72.50 68.41 3kfs s THR 12 CO 0.04 0.21 -0.12 0.27 -0.69 0.00 0.00 174.62 174.33 3kfs s ILE 13 N 0.39 2.21 -0.08 1.82 -4.36 -0.28 -1.70 121.20 119.20 3kfs s ILE 13 Ca 0.52 -2.24 0.02 0.00 -0.26 0.00 0.00 60.65 58.69 3kfs s ILE 13 Cb -0.27 -2.53 0.01 0.00 1.25 0.00 0.00 42.46 40.92 3kfs s ILE 13 CO 0.31 -0.27 -0.15 -0.75 0.24 0.00 0.00 174.94 174.33 3kfs s LYS 14 N -3.60 2.03 -0.04 0.37 2.20 0.72 -1.15 119.74 120.27 3kfs s LYS 14 Ca 0.31 -0.52 -0.02 0.00 -0.36 0.00 0.00 55.97 55.39 3kfs s LYS 14 Cb 0.01 -1.67 0.03 0.00 -1.51 0.00 0.00 37.83 34.69 3kfs s LYS 14 CO 0.15 0.02 0.07 -1.50 -0.36 0.00 0.00 175.35 173.72 3kfs s ILE 15 N 0.74 -0.11 -1.45 5.43 2.07 -0.58 -1.30 121.20 126.00 3kfs s ILE 15 Ca -0.12 0.36 -0.08 0.00 -1.41 0.00 0.00 60.65 59.40 3kfs s ILE 15 Cb -0.16 -0.15 0.05 0.00 0.13 0.00 0.00 42.46 42.33 3kfs s ILE 15 CO 0.03 0.15 0.83 0.61 -1.91 0.00 0.00 174.94 174.65 3kfs n GLY 16 N 5.00 -0.40 3.87 1.50 0.00 -1.26 -1.21 105.19 112.69 3kfs n GLY 16 Ca -0.10 0.16 -0.24 0.00 0.00 0.00 0.00 46.02 45.84 3kfs n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kfs n GLY 17 N -1.67 -0.27 2.80 -0.02 0.00 -1.26 -5.01 105.19 99.76 3kfs n GLY 17 Ca -0.11 0.14 -0.14 0.00 0.00 0.00 0.00 46.02 45.91 3kfs n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3kfs s GLN 18 N -6.36 -0.01 -0.00 1.61 -0.21 -0.35 -5.14 119.66 109.19 3kfs s GLN 18 Ca 0.06 0.14 -0.23 0.00 0.02 0.00 0.00 55.36 55.35 3kfs s GLN 18 Cb -0.03 -0.20 -0.05 0.00 1.00 0.00 0.00 33.01 33.73 3kfs s GLN 18 CO 0.86 -0.12 0.70 -0.51 -2.12 0.00 0.00 175.29 174.09 3kfs s LEU 19 N 0.80 4.40 0.00 2.90 1.43 -1.26 -1.53 118.68 125.42 3kfs s LEU 19 Ca -0.07 1.29 0.03 0.00 -1.03 0.00 0.00 54.13 54.35 3kfs s LEU 19 Cb -0.10 -3.10 -0.01 0.00 0.03 0.00 0.00 46.19 43.01 3kfs s LEU 19 CO -0.02 -0.01 0.09 0.29 0.23 0.00 0.00 176.35 176.94 3kfs n LYS 20 N 3.11 0.71 -4.90 1.70 5.02 -0.30 -4.98 118.16 118.51 3kfs n LYS 20 Ca -0.03 -2.23 -0.26 0.00 -2.02 0.00 0.00 58.31 53.78 3kfs n LYS 20 Cb 0.51 1.21 -0.15 0.00 -0.02 0.00 0.00 35.03 36.57 3kfs n LYS 20 CO 0.00 0.00 0.00 -2.00 -0.52 0.00 0.00 177.40 174.88 3kfs s GLU 21 N -3.00 1.51 0.13 1.97 2.12 -1.26 -1.13 118.70 119.03 3kfs s GLU 21 Ca 0.13 -0.68 -0.13 0.00 0.36 0.00 0.00 54.97 54.66 3kfs s GLU 21 Cb 0.01 -1.46 0.02 0.00 0.26 0.00 0.00 34.13 32.95 3kfs s GLU 21 CO 0.09 0.40 0.34 0.00 -0.54 0.00 0.00 175.26 175.55 3kfs s ALA 22 N -0.45 -0.62 -0.21 6.30 0.00 -0.32 -4.44 121.76 122.02 3kfs s ALA 22 Ca 0.07 -0.32 -0.16 0.00 0.00 0.00 0.00 51.96 51.55 3kfs s ALA 22 Cb -0.07 0.67 -0.04 0.00 0.00 0.00 0.00 23.12 23.68 3kfs s ALA 22 CO -0.01 -0.62 0.41 -1.17 0.00 0.00 0.00 175.76 174.37 3kfs s LEU 23 N -2.85 4.14 -0.52 0.00 2.96 0.62 -0.86 118.68 122.17 3kfs s LEU 23 Ca 0.06 0.50 -0.28 0.00 -0.22 0.00 0.00 54.13 54.18 3kfs s LEU 23 Cb 0.03 -2.52 0.02 0.00 0.50 0.00 0.00 46.19 44.22 3kfs s LEU 23 CO -0.10 -0.10 1.26 -0.76 -1.32 0.00 0.00 176.35 175.34 3kfs s LEU 24 N 1.45 3.51 -0.37 -0.68 1.43 -0.16 -0.46 118.68 123.40 3kfs s LEU 24 Ca 0.19 0.35 0.03 0.00 -1.03 0.00 0.00 54.13 53.67 3kfs s LEU 24 Cb -0.15 -3.30 0.11 0.00 0.03 0.00 0.00 46.19 42.88 3kfs s LEU 24 CO 0.08 -1.47 0.10 -0.62 0.23 0.00 0.00 176.35 174.68 3kfs s ASP 25 N 3.31 4.54 0.25 2.29 -1.08 -0.45 -4.81 116.67 120.73 3kfs s ASP 25 Ca 0.49 -2.26 0.22 0.00 -0.52 0.00 0.00 52.55 50.49 3kfs s ASP 25 Cb -0.09 -1.50 0.98 0.00 -1.46 0.00 0.00 42.92 40.84 3kfs s ASP 25 CO 0.28 -0.35 1.68 0.35 0.52 0.00 0.00 175.17 177.64 3kfs n THR 26 N 4.10 0.90 0.91 1.71 -2.24 -1.26 -2.24 114.28 116.15 3kfs n THR 26 Ca 0.04 0.32 0.09 0.00 -2.27 0.00 0.00 64.05 62.23 3kfs n THR 26 Cb 0.40 -1.26 0.27 0.00 -2.10 0.00 0.00 70.33 67.64 3kfs n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3kfs n GLY 27 N -0.26 0.69 3.43 3.38 0.00 -1.26 -4.85 105.19 106.33 3kfs n GLY 27 Ca 0.02 -0.45 -0.35 0.00 0.00 0.00 0.00 46.02 45.23 3kfs n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kfs s ALA 28 N -1.61 3.00 0.14 4.61 0.00 -0.95 -4.99 121.76 121.95 3kfs s ALA 28 Ca 0.30 -0.99 -0.07 0.00 0.00 0.00 0.00 51.96 51.20 3kfs s ALA 28 Cb 0.16 -1.74 -0.06 0.00 0.00 0.00 0.00 23.12 21.49 3kfs s ALA 28 CO 0.23 -0.14 1.35 -0.44 0.00 0.00 0.00 175.76 176.76 3kfs h ASP 29 N 7.48 0.68 -1.40 0.00 3.32 -1.88 0.13 116.42 124.75 3kfs h ASP 29 Ca -0.36 -0.47 -0.63 0.00 0.02 0.00 0.00 57.03 55.59 3kfs h ASP 29 Cb 1.18 -0.20 -0.13 0.00 0.22 0.00 0.00 39.33 40.39 3kfs h ASP 29 CO 0.61 1.24 -0.57 -1.81 -1.72 0.00 0.00 179.24 176.99 3kfs s ASP 30 N -7.06 3.85 -0.15 6.45 1.01 -1.26 -3.05 116.67 116.46 3kfs s ASP 30 Ca -0.08 -1.46 -0.06 0.00 0.71 0.00 0.00 52.55 51.66 3kfs s ASP 30 Cb 0.09 -0.09 -0.04 0.00 1.01 0.00 0.00 42.92 43.90 3kfs s ASP 30 CO 0.87 -0.59 0.05 -0.89 0.21 0.00 0.00 175.17 174.82 3kfs s THR 31 N -2.80 4.70 -0.06 -1.27 2.01 -1.26 -3.33 115.64 113.62 3kfs s THR 31 Ca 0.26 -0.08 -0.01 0.00 0.31 0.00 0.00 61.69 62.18 3kfs s THR 31 Cb 0.07 -3.07 0.03 0.00 0.01 0.00 0.00 72.50 69.54 3kfs s THR 31 CO 0.13 0.52 -0.01 -0.69 -0.69 0.00 0.00 174.62 173.88 3kfs s VAL 32 N -0.11 0.39 0.23 3.82 1.01 -0.12 -0.69 120.40 124.94 3kfs s VAL 32 Ca 0.06 0.07 0.11 0.00 0.00 0.00 0.00 61.98 62.23 3kfs s VAL 32 Cb -0.12 -0.52 -0.05 0.00 0.00 0.00 0.00 36.38 35.69 3kfs s VAL 32 CO 0.01 0.24 -0.21 -0.76 0.00 0.00 0.00 175.10 174.39 3kfs s LEU 33 N 1.69 2.55 0.16 3.92 1.43 0.77 0.05 118.68 129.25 3kfs s LEU 33 Ca 0.01 -0.91 0.01 0.00 -1.03 0.00 0.00 54.13 52.21 3kfs s LEU 33 Cb -0.13 -1.18 0.00 0.00 0.03 0.00 0.00 46.19 44.91 3kfs s LEU 33 CO -0.04 0.08 1.38 -0.33 0.23 0.00 0.00 176.35 177.67 3kfs h GLU 34 N 2.77 0.25 -2.95 1.70 5.08 -1.82 -1.45 114.58 118.17 3kfs h GLU 34 Ca -0.44 -0.26 0.02 0.00 -1.00 0.00 0.00 59.36 57.68 3kfs h GLU 34 Cb 1.23 0.07 -0.02 0.00 0.50 0.00 0.00 28.75 30.54 3kfs h GLU 34 CO 0.53 0.97 0.29 -1.83 -1.00 0.00 0.00 179.01 177.97 3kfs s GLU 35 N -3.29 2.04 0.00 2.33 4.04 -1.26 -4.49 118.70 118.07 3kfs s GLU 35 Ca -0.04 -1.27 0.00 0.00 0.04 0.00 0.00 54.97 53.71 3kfs s GLU 35 Cb 0.10 0.60 0.00 0.00 0.02 0.00 0.00 34.13 34.85 3kfs s GLU 35 CO 0.83 -0.95 0.00 -0.12 -1.84 0.00 0.00 175.26 173.18 3kfs n MET 36 N -0.52 -0.91 -2.32 -4.83 1.56 -1.26 -4.98 117.12 103.86 3kfs n MET 36 Ca -0.07 0.00 -0.37 0.00 -0.27 0.00 0.00 57.70 56.99 3kfs n MET 36 Cb 0.60 0.00 0.02 0.00 2.15 0.00 0.00 33.22 35.99 3kfs n MET 36 CO 0.00 0.00 0.00 0.09 -0.73 0.00 0.00 175.97 175.33 3kfs n ASN 37 N 0.00 6.75 -4.66 6.12 4.13 -1.26 -5.04 115.26 121.30 3kfs n ASN 37 Ca 0.00 -3.76 -0.45 0.00 1.68 0.00 0.00 54.58 52.05 3kfs n ASN 37 Cb 0.00 -0.95 -0.02 0.00 -1.54 0.00 0.00 39.78 37.26 3kfs n ASN 37 CO 0.00 0.00 0.00 0.18 0.28 0.00 0.00 177.26 177.72 3kfs n LEU 38 N -0.36 2.85 -4.07 3.41 4.77 -1.26 -4.56 117.00 117.78 3kfs n LEU 38 Ca 0.47 1.16 -0.03 0.00 -0.03 0.00 0.00 56.01 57.59 3kfs n LEU 38 Cb 0.32 -1.40 -0.02 0.00 -2.33 0.00 0.00 43.42 39.99 3kfs n LEU 38 CO 0.47 -0.71 0.97 -2.65 -1.33 0.00 0.00 177.39 174.14 3kfs n PRO 39 N 1.43 0.01 0.00 3.23 -0.02 -1.26 -4.73 135.00 133.66 3kfs n PRO 39 Ca 0.10 -0.25 0.00 0.00 -2.02 0.00 0.00 63.50 61.33 3kfs n PRO 39 Cb 0.32 -1.43 0.00 0.00 -0.02 0.00 0.00 33.50 32.36 3kfs n PRO 39 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kfs n GLY 40 N 4.64 1.94 3.82 -1.23 0.00 -1.26 -4.95 105.19 108.15 3kfs n GLY 40 Ca 0.06 -0.42 -0.31 0.00 0.00 0.00 0.00 46.02 45.35 3kfs n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kfs s ARG 41 N 0.00 2.99 0.05 1.61 3.00 -1.26 -5.08 118.95 120.26 3kfs s ARG 41 Ca 0.00 0.97 -0.04 0.00 0.00 0.00 0.00 55.73 56.65 3kfs s ARG 41 Cb 0.00 -2.00 -0.02 0.00 0.00 0.00 0.00 34.95 32.93 3kfs s ARG 41 CO 0.00 -1.06 0.07 1.67 0.00 0.00 0.00 175.30 175.98 3kfs s TRP 42 N -3.00 0.31 -0.12 -0.53 1.48 -1.26 -4.90 118.94 110.91 3kfs s TRP 42 Ca 0.58 -0.73 -0.03 0.00 -1.06 0.00 0.00 56.10 54.86 3kfs s TRP 42 Cb -0.14 -0.21 -0.03 0.00 -1.16 0.00 0.00 33.47 31.92 3kfs s TRP 42 CO 0.53 -0.41 -0.01 0.21 -4.06 0.00 0.00 176.95 173.21 3kfs s LYS 43 N -3.36 3.35 0.55 3.25 2.20 -0.84 -4.89 119.74 120.01 3kfs s LYS 43 Ca 0.02 -0.45 -0.19 0.00 -0.36 0.00 0.00 55.97 54.99 3kfs s LYS 43 Cb 0.03 -2.88 -0.05 0.00 -1.51 0.00 0.00 37.83 33.43 3kfs s LYS 43 CO -0.08 0.47 1.11 -1.25 -0.36 0.00 0.00 175.35 175.24 3kfs s PRO 44 N -0.25 3.34 -0.04 4.03 0.04 -1.26 -0.61 135.00 140.26 3kfs s PRO 44 Ca 0.05 1.51 -0.16 0.00 0.04 0.00 0.00 61.00 62.44 3kfs s PRO 44 Cb -0.12 -2.01 0.03 0.00 0.04 0.00 0.00 34.50 32.43 3kfs s PRO 44 CO 0.02 -0.84 0.36 0.21 0.04 0.00 0.00 177.00 176.80 3kfs s LYS 45 N -3.45 0.67 -0.07 4.56 2.20 -0.73 -4.85 119.74 118.08 3kfs s LYS 45 Ca 0.70 -0.02 -0.08 0.00 -0.36 0.00 0.00 55.97 56.21 3kfs s LYS 45 Cb -0.22 0.31 -0.04 0.00 -1.51 0.00 0.00 37.83 36.37 3kfs s LYS 45 CO 0.29 -0.18 0.22 -1.64 -0.36 0.00 0.00 175.35 173.67 3kfs s MET 46 N -1.06 3.55 0.10 4.03 -1.94 -1.26 -0.16 119.30 122.56 3kfs s MET 46 Ca -0.11 -0.03 0.04 0.00 -1.71 0.00 0.00 55.69 53.87 3kfs s MET 46 Cb -0.04 -3.17 -0.04 0.00 2.01 0.00 0.00 34.83 33.59 3kfs s MET 46 CO 0.04 0.73 -0.10 0.96 -0.01 0.00 0.00 175.02 176.65 3kfs s ILE 47 N -1.11 0.92 0.21 2.53 -4.36 -0.57 -4.96 121.20 113.86 3kfs s ILE 47 Ca 0.20 -1.65 0.11 0.00 -0.26 0.00 0.00 60.65 59.04 3kfs s ILE 47 Cb -0.13 -1.37 -0.05 0.00 1.25 0.00 0.00 42.46 42.16 3kfs s ILE 47 CO 0.09 -0.58 -0.21 -0.83 0.24 0.00 0.00 174.94 173.65 3kfs s GLY 48 N -2.48 1.68 0.00 6.27 0.00 -1.26 -0.92 107.32 110.62 3kfs s GLY 48 Ca 0.06 -1.67 0.00 0.00 0.00 0.00 0.00 44.72 43.10 3kfs s GLY 48 CO -0.00 -1.72 0.00 0.61 0.00 0.00 0.00 173.10 171.99 3kfs n GLY 49 N 0.02 4.30 0.29 0.20 0.00 -0.25 -5.01 105.19 104.73 3kfs n GLY 49 Ca -0.11 -1.30 0.04 0.00 0.00 0.00 0.00 46.02 44.66 3kfs n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 3kfs h ILE 50 N 0.26 0.77 0.00 -0.61 6.09 -2.02 -3.07 117.51 118.93 3kfs h ILE 50 Ca 0.00 -0.20 0.00 0.00 -1.37 0.00 0.00 64.86 63.29 3kfs h ILE 50 Cb 0.00 0.13 0.00 0.00 0.47 0.00 0.00 36.82 37.42 3kfs h ILE 50 CO 0.00 0.11 0.00 1.23 -3.07 0.00 0.00 178.15 176.42 3kfs h GLY 51 N 0.59 0.00 0.00 8.18 0.00 -2.03 -3.50 103.07 106.32 3kfs h GLY 51 Ca 0.41 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.74 3kfs h GLY 51 CO -0.33 0.00 0.00 0.61 0.00 0.00 0.00 176.54 176.82 3kfs n GLY 52 N 1.20 0.48 3.33 4.60 0.00 -1.16 -5.12 105.19 108.52 3kfs n GLY 52 Ca 0.05 -1.33 -0.27 0.00 0.00 0.00 0.00 46.02 44.47 3kfs n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3kfs s PHE 53 N -4.00 2.05 0.04 1.61 0.40 -1.26 -1.09 117.98 115.72 3kfs s PHE 53 Ca 0.00 -0.40 0.01 0.00 -0.60 0.00 0.00 56.93 55.94 3kfs s PHE 53 Cb 0.00 -1.13 -0.02 0.00 0.51 0.00 0.00 43.02 42.38 3kfs s PHE 53 CO 0.00 0.25 -0.06 0.96 0.70 0.00 0.00 175.22 177.08 3kfs s ILE 54 N -1.08 0.37 0.04 0.64 -4.36 -0.09 -5.00 121.20 111.72 3kfs s ILE 54 Ca 0.10 -1.07 -0.22 0.00 -0.26 0.00 0.00 60.65 59.21 3kfs s ILE 54 Cb -0.10 -0.54 -0.06 0.00 1.25 0.00 0.00 42.46 43.01 3kfs s ILE 54 CO 0.05 -0.46 0.64 -0.75 0.24 0.00 0.00 174.94 174.66 3kfs s LYS 55 N -1.68 4.35 0.24 0.37 2.20 -1.26 -1.51 119.74 122.45 3kfs s LYS 55 Ca -0.11 0.84 0.06 0.00 -0.36 0.00 0.00 55.97 56.40 3kfs s LYS 55 Cb -0.09 -3.32 -0.05 0.00 -1.51 0.00 0.00 37.83 32.86 3kfs s LYS 55 CO -0.01 0.43 -0.07 0.14 -0.36 0.00 0.00 175.35 175.49 3kfs s VAL 56 N -0.46 1.45 -0.22 4.02 -7.23 0.78 -4.71 120.40 114.03 3kfs s VAL 56 Ca 0.33 -2.11 -0.13 0.00 -1.81 0.00 0.00 61.98 58.26 3kfs s VAL 56 Cb -0.19 -2.27 -0.05 0.00 0.56 0.00 0.00 36.38 34.43 3kfs s VAL 56 CO 0.20 -0.42 0.26 -0.13 -0.31 0.00 0.00 175.10 174.70 3kfs s ARG 57 N -3.75 4.13 -0.20 4.82 0.52 0.42 -1.77 118.95 123.12 3kfs s ARG 57 Ca 0.26 -0.05 -0.09 0.00 -0.52 0.00 0.00 55.73 55.33 3kfs s ARG 57 Cb 0.03 -3.52 -0.05 0.00 0.52 0.00 0.00 34.95 31.93 3kfs s ARG 57 CO 0.09 0.05 0.10 -1.14 0.02 0.00 0.00 175.30 174.42 3kfs s GLN 58 N 1.07 4.06 -0.05 3.54 0.74 0.22 -0.31 119.66 128.93 3kfs s GLN 58 Ca 0.13 -0.29 0.06 0.00 0.05 0.00 0.00 55.36 55.31 3kfs s GLN 58 Cb -0.14 -3.35 -0.01 0.00 1.10 0.00 0.00 33.01 30.61 3kfs s GLN 58 CO 0.05 0.23 -0.25 0.71 -0.55 0.00 0.00 175.29 175.49 3kfs s TYR 59 N 0.53 2.38 0.25 1.67 1.51 -0.43 -1.98 117.35 121.28 3kfs s TYR 59 Ca 0.06 -0.69 0.08 0.00 -1.01 0.00 0.00 57.07 55.50 3kfs s TYR 59 Cb -0.12 -1.56 -0.04 0.00 -0.11 0.00 0.00 41.96 40.13 3kfs s TYR 59 CO 0.00 -0.20 0.14 -0.51 -1.11 0.00 0.00 175.55 173.87 3kfs s ASP 60 N -0.18 5.27 -1.33 2.29 1.01 -1.26 -0.98 116.67 121.50 3kfs s ASP 60 Ca -0.03 -0.35 -0.08 0.00 0.71 0.00 0.00 52.55 52.80 3kfs s ASP 60 Cb -0.13 -1.26 0.01 0.00 1.01 0.00 0.00 42.92 42.55 3kfs s ASP 60 CO 0.03 -0.03 1.15 0.00 0.21 0.00 0.00 175.17 176.54 3kfs n GLN 61 N -1.09 -7.75 -3.37 8.23 6.02 -1.18 -4.92 117.38 113.32 3kfs n GLN 61 Ca -0.07 0.83 -0.38 0.00 -0.01 0.00 0.00 57.00 57.37 3kfs n GLN 61 Cb 0.58 -5.86 -0.07 0.00 1.02 0.00 0.00 30.24 25.91 3kfs n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 3kfs s ILE 62 N -3.32 5.21 -0.13 5.09 -1.09 -0.02 -4.80 121.20 122.13 3kfs s ILE 62 Ca 0.50 0.81 -0.22 0.00 -2.23 0.00 0.00 60.65 59.51 3kfs s ILE 62 Cb -0.22 -3.76 -0.03 0.00 -1.58 0.00 0.00 42.46 36.87 3kfs s ILE 62 CO 0.72 0.31 0.64 -0.76 -1.23 0.00 0.00 174.94 174.62 3kfs s LEU 63 N 0.85 4.24 0.00 2.97 1.02 -1.26 -1.66 118.68 124.84 3kfs s LEU 63 Ca 0.22 0.98 -0.02 0.00 0.02 0.00 0.00 54.13 55.33 3kfs s LEU 63 Cb -0.15 -2.94 -0.01 0.00 0.02 0.00 0.00 46.19 43.11 3kfs s LEU 63 CO 0.08 -0.17 0.04 -0.51 0.02 0.00 0.00 176.35 175.81 3kfs s ILE 64 N 1.25 0.07 -0.10 -0.59 2.07 -0.25 -4.41 121.20 119.23 3kfs s ILE 64 Ca 0.32 -0.56 0.03 0.00 -1.41 0.00 0.00 60.65 59.03 3kfs s ILE 64 Cb -0.16 -0.24 -0.01 0.00 0.13 0.00 0.00 42.46 42.17 3kfs s ILE 64 CO 0.13 -0.31 -0.20 -1.61 -1.91 0.00 0.00 174.94 171.05 3kfs s GLU 65 N -0.96 3.04 -0.26 3.50 2.02 -0.42 -0.32 118.70 125.30 3kfs s GLU 65 Ca -0.10 -0.80 0.03 0.00 0.02 0.00 0.00 54.97 54.11 3kfs s GLU 65 Cb -0.06 -2.40 0.06 0.00 0.10 0.00 0.00 34.13 31.83 3kfs s GLU 65 CO -0.00 0.26 -0.10 0.42 0.02 0.00 0.00 175.26 175.86 3kfs s ILE 66 N 0.18 2.24 -1.52 -1.63 1.01 0.62 -0.20 121.20 121.90 3kfs s ILE 66 Ca -0.11 -1.63 -0.08 0.00 0.00 0.00 0.00 60.65 58.83 3kfs s ILE 66 Cb -0.16 -2.32 0.06 0.00 0.01 0.00 0.00 42.46 40.05 3kfs s ILE 66 CO 0.06 -0.04 0.59 0.00 0.00 0.00 0.00 174.94 175.55 3kfs n GLY 68 N -1.77 0.57 3.61 0.00 0.00 -1.26 -4.98 105.19 101.35 3kfs n GLY 68 Ca -0.15 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.46 3kfs n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3kfs s HIS 69 N -2.69 3.23 0.25 1.61 4.02 0.75 -5.04 115.29 117.42 3kfs s HIS 69 Ca 0.00 0.72 -0.30 0.00 1.02 0.00 0.00 55.06 56.51 3kfs s HIS 69 Cb 0.00 -3.00 -0.09 0.00 -1.02 0.00 0.00 32.58 28.47 3kfs s HIS 69 CO 0.00 -0.45 1.18 -1.59 1.02 0.00 0.00 174.74 174.90 3kfs s LYS 70 N 2.66 4.52 0.16 1.40 -2.85 -1.26 -0.27 119.74 124.10 3kfs s LYS 70 Ca 0.27 1.92 -0.10 0.00 -1.00 0.00 0.00 55.97 57.06 3kfs s LYS 70 Cb -0.15 -3.19 -0.00 0.00 -2.06 0.00 0.00 37.83 32.43 3kfs s LYS 70 CO 0.11 0.01 0.29 0.00 0.10 0.00 0.00 175.35 175.86 3kfs s ALA 71 N -0.68 -0.12 -0.09 0.59 0.00 0.57 -4.77 121.76 117.26 3kfs s ALA 71 Ca 0.49 -0.79 -0.05 0.00 0.00 0.00 0.00 51.96 51.62 3kfs s ALA 71 Cb -0.34 0.81 0.04 0.00 0.00 0.00 0.00 23.12 23.63 3kfs s ALA 71 CO 0.41 -0.64 0.20 -1.50 0.00 0.00 0.00 175.76 174.24 3kfs s ILE 72 N -3.94 -0.03 -0.04 0.00 2.07 -1.26 -1.10 121.20 116.90 3kfs s ILE 72 Ca 0.15 0.13 0.00 0.00 -1.41 0.00 0.00 60.65 59.52 3kfs s ILE 72 Cb 0.03 -0.32 0.00 0.00 0.13 0.00 0.00 42.46 42.30 3kfs s ILE 72 CO -0.02 0.05 0.00 0.61 -1.91 0.00 0.00 174.94 173.67 3kfs n GLY 73 N 3.97 -0.81 3.76 1.50 0.00 -0.66 -4.89 105.19 108.05 3kfs n GLY 73 Ca -0.23 -0.67 -0.40 0.00 0.00 0.00 0.00 46.02 44.72 3kfs n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kfs s THR 74 N -3.00 4.48 -0.05 2.61 2.01 -1.26 -0.84 115.64 119.59 3kfs s THR 74 Ca 0.00 1.71 0.02 0.00 0.31 0.00 0.00 61.69 63.73 3kfs s THR 74 Cb 0.00 -4.15 0.01 0.00 0.01 0.00 0.00 72.50 68.38 3kfs s THR 74 CO 0.00 0.46 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.61 3kfs s VAL 75 N -0.73 0.82 -0.06 3.82 1.01 -0.15 -4.43 120.40 120.68 3kfs s VAL 75 Ca 0.37 -0.31 -0.04 0.00 0.00 0.00 0.00 61.98 62.00 3kfs s VAL 75 Cb -0.22 -0.77 -0.04 0.00 0.00 0.00 0.00 36.38 35.35 3kfs s VAL 75 CO 0.26 0.28 0.16 -0.76 0.00 0.00 0.00 175.10 175.03 3kfs s LEU 76 N 0.64 4.35 -0.15 3.92 1.43 0.14 -1.32 118.68 127.68 3kfs s LEU 76 Ca -0.11 0.39 -0.03 0.00 -1.03 0.00 0.00 54.13 53.35 3kfs s LEU 76 Cb -0.14 -2.36 -0.02 0.00 0.03 0.00 0.00 46.19 43.70 3kfs s LEU 76 CO 0.02 0.33 -0.05 -0.69 0.23 0.00 0.00 176.35 176.18 3kfs s VAL 77 N -1.19 3.72 0.24 -1.59 1.01 0.58 -0.16 120.40 123.00 3kfs s VAL 77 Ca 0.22 -0.42 -0.20 0.00 0.00 0.00 0.00 61.98 61.57 3kfs s VAL 77 Cb -0.12 -2.62 0.07 0.00 0.00 0.00 0.00 36.38 33.71 3kfs s VAL 77 CO 0.12 0.49 0.97 -0.83 0.00 0.00 0.00 175.10 175.85 3kfs s GLY 78 N 0.43 0.18 -1.15 4.51 0.00 -0.54 -0.43 107.32 110.31 3kfs s GLY 78 Ca -0.05 -0.44 -0.16 0.00 0.00 0.00 0.00 44.72 44.07 3kfs s GLY 78 CO 0.03 1.64 2.18 -1.55 0.00 0.00 0.00 173.10 175.40 3kfs n PRO 79 N -0.65 2.33 -4.40 2.90 -0.04 -1.26 -4.17 135.00 129.71 3kfs n PRO 79 Ca -0.04 -2.12 -0.35 0.00 -0.04 0.00 0.00 63.50 60.95 3kfs n PRO 79 Cb 0.60 -2.99 -0.10 0.00 -0.04 0.00 0.00 33.50 30.97 3kfs n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 3kfs s THR 80 N 3.80 4.22 -1.05 0.52 -1.32 -1.26 -5.00 115.64 115.55 3kfs s THR 80 Ca 0.52 -0.32 0.23 0.00 -1.21 0.00 0.00 61.69 60.92 3kfs s THR 80 Cb 0.14 -2.78 0.21 0.00 -1.51 0.00 0.00 72.50 68.57 3kfs s THR 80 CO -0.00 0.58 1.74 -0.81 -2.21 0.00 0.00 174.62 173.92 3kfs n PRO 81 N 2.06 0.04 -3.81 7.08 -0.04 -1.26 -4.62 135.00 134.44 3kfs n PRO 81 Ca -0.18 0.10 -0.12 0.00 -0.04 0.00 0.00 63.50 63.26 3kfs n PRO 81 Cb 0.53 -1.50 -0.11 0.00 -0.04 0.00 0.00 33.50 32.38 3kfs n PRO 81 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 3kfs s VAL 82 N -2.95 0.02 0.27 0.52 0.11 -1.26 -5.11 120.40 112.00 3kfs s VAL 82 Ca 0.12 -0.19 -0.29 0.00 -2.93 0.00 0.00 61.98 58.69 3kfs s VAL 82 Cb 0.15 -0.35 -0.10 0.00 -1.53 0.00 0.00 36.38 34.55 3kfs s VAL 82 CO 0.41 -0.10 1.31 0.20 -3.33 0.00 0.00 175.10 173.59 3kfs s ASN 83 N -0.33 6.83 -0.15 3.54 0.01 -1.26 -4.80 114.94 118.78 3kfs s ASN 83 Ca -0.04 2.56 0.01 0.00 -0.71 0.00 0.00 52.86 54.67 3kfs s ASN 83 Cb -0.03 -2.63 0.02 0.00 0.41 0.00 0.00 41.25 39.02 3kfs s ASN 83 CO 0.01 -0.53 -0.15 -0.63 -1.51 0.00 0.00 177.10 174.29 3kfs s ILE 84 N -0.55 1.66 -0.39 0.60 -1.09 0.11 -0.28 121.20 121.27 3kfs s ILE 84 Ca 0.53 -0.69 -0.18 0.00 -2.23 0.00 0.00 60.65 58.08 3kfs s ILE 84 Cb -0.38 -1.54 0.01 0.00 -1.58 0.00 0.00 42.46 38.96 3kfs s ILE 84 CO 0.46 0.47 0.47 -0.63 -1.23 0.00 0.00 174.94 174.48 3kfs s ILE 85 N 1.40 5.05 0.40 2.92 -1.09 0.39 -0.95 121.20 129.33 3kfs s ILE 85 Ca 0.04 -0.05 0.05 0.00 -2.23 0.00 0.00 60.65 58.45 3kfs s ILE 85 Cb -0.13 -4.01 0.07 0.00 -1.58 0.00 0.00 42.46 36.81 3kfs s ILE 85 CO -0.10 -0.34 0.55 0.61 -1.23 0.00 0.00 174.94 174.43 3kfs n GLY 86 N 5.00 1.63 0.30 6.18 0.00 -1.21 -1.34 105.19 115.75 3kfs n GLY 86 Ca -0.06 -2.14 0.13 0.00 0.00 0.00 0.00 46.02 43.94 3kfs n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3kfs h ARG 87 N 0.00 0.00 -0.07 1.61 3.08 -0.75 -1.57 114.38 116.68 3kfs h ARG 87 Ca -0.19 0.00 -0.03 0.00 0.07 0.00 0.00 59.98 59.83 3kfs h ARG 87 Cb 0.81 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.85 3kfs h ARG 87 CO 0.25 0.00 -0.10 -2.95 -1.07 0.00 0.00 179.97 176.09 3kfs h ASN 88 N 0.00 0.09 0.05 7.04 -1.07 -1.81 -0.68 115.58 119.20 3kfs h ASN 88 Ca 0.07 -0.01 -0.37 0.00 0.07 0.00 0.00 56.30 56.06 3kfs h ASN 88 Cb 0.29 -0.02 -0.07 0.00 -2.07 0.00 0.00 38.32 36.45 3kfs h ASN 88 CO -0.00 0.21 -2.34 0.18 0.07 0.00 0.00 177.43 175.55 3kfs n LEU 89 N -4.36 0.94 -0.35 6.14 4.77 -0.81 -4.28 117.00 119.05 3kfs n LEU 89 Ca -0.02 0.01 0.05 0.00 -0.03 0.00 0.00 56.01 56.02 3kfs n LEU 89 Cb 0.21 0.05 0.22 0.00 -2.33 0.00 0.00 43.42 41.57 3kfs n LEU 89 CO 0.36 0.62 1.25 -0.07 -1.33 0.00 0.00 177.39 178.22 3kfs h LEU 90 N 0.00 0.96 -1.04 2.23 3.38 -0.97 -0.44 115.31 119.44 3kfs h LEU 90 Ca -0.53 0.02 -0.04 0.00 0.09 0.00 0.00 57.88 57.42 3kfs h LEU 90 Cb 2.13 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 42.67 3kfs h LEU 90 CO 0.01 0.58 0.22 0.71 0.09 0.00 0.00 178.44 180.05 3kfs h THR 91 N 1.07 1.22 0.00 0.22 1.35 -1.34 -2.18 112.91 113.25 3kfs h THR 91 Ca 0.44 -0.73 -0.03 0.00 -0.55 0.00 0.00 66.41 65.54 3kfs h THR 91 Cb 0.29 0.52 -0.00 0.00 -1.73 0.00 0.00 68.15 67.22 3kfs h THR 91 CO -0.19 0.29 -0.13 1.56 -0.25 0.00 0.00 175.52 176.79 3kfs h GLN 92 N 0.89 0.00 -0.27 4.72 4.20 -1.26 -1.71 115.11 121.68 3kfs h GLN 92 Ca 0.21 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.92 3kfs h GLN 92 Cb 0.21 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.99 3kfs h GLN 92 CO -0.01 0.13 0.00 0.44 -0.67 0.00 0.00 178.83 178.72 3kfs n ILE 93 N -3.79 0.34 -2.42 2.54 -5.35 -1.12 -4.94 119.36 104.62 3kfs n ILE 93 Ca -0.02 -0.54 -0.12 0.00 -0.27 0.00 0.00 62.75 61.81 3kfs n ILE 93 Cb 0.24 0.68 0.01 0.00 -1.74 0.00 0.00 39.64 38.82 3kfs n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3kfs n GLY 94 N 1.31 -0.04 3.72 3.28 0.00 -0.64 -5.01 105.19 107.81 3kfs n GLY 94 Ca 0.17 -0.35 -0.42 0.00 0.00 0.00 0.00 46.02 45.43 3kfs n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kfs s THR 96 N 0.73 1.38 -0.05 0.00 -4.23 -1.26 -4.70 115.64 107.51 3kfs s THR 96 Ca 0.58 -1.83 -0.13 0.00 -1.18 0.00 0.00 61.69 59.12 3kfs s THR 96 Cb -0.31 -1.65 -0.05 0.00 1.34 0.00 0.00 72.50 71.83 3kfs s THR 96 CO 0.31 -0.48 0.35 -0.76 -0.54 0.00 0.00 174.62 173.51 3kfs s LEU 97 N -2.66 4.42 -0.01 4.79 1.43 -1.26 -5.10 118.68 120.29 3kfs s LEU 97 Ca 0.12 0.81 0.00 0.00 -1.03 0.00 0.00 54.13 54.03 3kfs s LEU 97 Cb -0.03 -2.47 0.01 0.00 0.03 0.00 0.00 46.19 43.72 3kfs s LEU 97 CO 0.03 0.30 -0.00 0.20 0.23 0.00 0.00 176.35 177.10 3kfs s ASN 98 N -0.79 0.15 0.00 2.29 -0.87 -1.26 -5.29 114.94 109.17 3kfs s ASN 98 Ca 0.21 -0.01 0.00 0.00 -1.57 0.00 0.00 52.86 51.49 3kfs s ASN 98 Cb -0.15 -0.04 0.00 0.00 -0.02 0.00 0.00 41.25 41.04 3kfs s ASN 98 CO 0.10 -0.01 0.00 2.22 -2.57 0.00 0.00 177.10 176.84