#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kfn s GLN 2 N 0.00 3.44 -0.16 0.54 0.74 -1.26 -5.11 119.66 117.85 3kfn s GLN 2 Ca 0.00 -0.63 0.00 0.00 0.05 0.00 0.00 55.36 54.78 3kfn s GLN 2 Cb 0.00 -2.81 0.00 0.00 1.10 0.00 0.00 33.01 31.30 3kfn s GLN 2 CO 0.00 0.09 -0.16 0.42 -0.55 0.00 0.00 175.29 175.09 3kfn s ILE 3 N 0.71 2.59 0.62 -2.34 1.01 -1.26 -5.11 121.20 117.42 3kfn s ILE 3 Ca -0.04 -0.79 0.00 0.00 0.00 0.00 0.00 60.65 59.82 3kfn s ILE 3 Cb -0.15 -2.09 0.07 0.00 0.01 0.00 0.00 42.46 40.30 3kfn s ILE 3 CO 0.02 0.52 0.87 0.42 0.00 0.00 0.00 174.94 176.76 3kfn s THR 4 N 0.88 2.43 -0.42 2.92 -4.23 -1.26 -5.04 115.64 110.93 3kfn s THR 4 Ca -0.04 -0.63 0.05 0.00 -1.18 0.00 0.00 61.69 59.88 3kfn s THR 4 Cb -0.15 -2.80 0.13 0.00 1.34 0.00 0.00 72.50 71.02 3kfn s THR 4 CO -0.01 0.00 1.09 0.18 -0.54 0.00 0.00 174.62 175.34 3kfn n LEU 5 N -2.55 2.36 -0.09 4.79 4.77 -1.26 -4.57 117.00 120.45 3kfn n LEU 5 Ca 0.11 -1.95 0.04 0.00 -0.03 0.00 0.00 56.01 54.18 3kfn n LEU 5 Cb 0.60 -0.10 0.38 0.00 -2.33 0.00 0.00 43.42 41.97 3kfn n LEU 5 CO 0.44 0.59 1.19 -0.50 -1.33 0.00 0.00 177.39 177.78 3kfn h TRP 6 N 0.90 0.65 -1.86 -1.77 4.06 -2.06 -3.42 115.95 112.45 3kfn h TRP 6 Ca 0.00 0.02 -0.62 0.00 2.06 0.00 0.00 58.89 60.35 3kfn h TRP 6 Cb 0.58 -0.22 -0.13 0.00 -1.00 0.00 0.00 29.16 28.39 3kfn h TRP 6 CO 0.10 0.40 -0.65 0.15 -3.56 0.00 0.00 178.44 174.87 3kfn s LYS 7 N -5.60 1.87 0.48 0.49 1.02 -1.26 -5.11 119.74 111.63 3kfn s LYS 7 Ca -0.09 -1.97 -0.24 0.00 0.02 0.00 0.00 55.97 53.69 3kfn s LYS 7 Cb 0.18 -1.70 -0.07 0.00 -0.52 0.00 0.00 37.83 35.71 3kfn s LYS 7 CO 0.75 0.09 1.37 0.54 -0.92 0.00 0.00 175.35 177.18 3kfn n ARG 8 N -0.85 1.98 -2.23 1.68 1.74 -1.26 -4.86 116.66 112.86 3kfn n ARG 8 Ca -0.05 0.71 -0.43 0.00 -0.77 0.00 0.00 57.85 57.32 3kfn n ARG 8 Cb 0.64 -2.56 0.00 0.00 -1.02 0.00 0.00 32.46 29.52 3kfn n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 3kfn n PRO 9 N -0.45 3.07 -3.74 5.56 -0.04 -1.26 -4.94 135.00 133.20 3kfn n PRO 9 Ca 0.07 -3.02 -0.35 0.00 -0.04 0.00 0.00 63.50 60.16 3kfn n PRO 9 Cb 0.42 -3.39 -0.08 0.00 -0.04 0.00 0.00 33.50 30.41 3kfn n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3kfn s LEU 10 N 3.21 4.17 0.17 1.53 1.43 -1.26 -0.98 118.68 126.95 3kfn s LEU 10 Ca 0.50 0.20 0.04 0.00 -1.03 0.00 0.00 54.13 53.85 3kfn s LEU 10 Cb 0.08 -2.08 -0.05 0.00 0.03 0.00 0.00 46.19 44.17 3kfn s LEU 10 CO 0.01 0.16 -0.07 0.68 0.23 0.00 0.00 176.35 177.36 3kfn s VAL 11 N 0.45 1.12 0.07 -1.59 -7.23 -0.12 -4.95 120.40 108.15 3kfn s VAL 11 Ca 0.08 -2.05 -0.30 0.00 -1.81 0.00 0.00 61.98 57.89 3kfn s VAL 11 Cb -0.11 -2.01 -0.05 0.00 0.56 0.00 0.00 36.38 34.77 3kfn s VAL 11 CO -0.01 -0.61 1.05 -0.89 -0.31 0.00 0.00 175.10 174.33 3kfn s THR 12 N -3.36 4.41 0.35 5.32 2.01 -1.26 -1.16 115.64 121.94 3kfn s THR 12 Ca 0.21 1.84 0.09 0.00 0.31 0.00 0.00 61.69 64.14 3kfn s THR 12 Cb 0.04 -4.18 -0.06 0.00 0.01 0.00 0.00 72.50 68.31 3kfn s THR 12 CO 0.03 0.21 -0.05 0.27 -0.69 0.00 0.00 174.62 174.39 3kfn s ILE 13 N 0.57 2.32 -0.04 1.82 -4.36 0.32 -1.38 121.20 120.45 3kfn s ILE 13 Ca 0.52 -2.11 0.02 0.00 -0.26 0.00 0.00 60.65 58.82 3kfn s ILE 13 Cb -0.25 -2.73 0.01 0.00 1.25 0.00 0.00 42.46 40.74 3kfn s ILE 13 CO 0.30 -0.18 -0.08 -0.75 0.24 0.00 0.00 174.94 174.47 3kfn s LYS 14 N -3.65 1.05 -0.09 0.37 2.20 0.01 -1.31 119.74 118.31 3kfn s LYS 14 Ca 0.34 -0.27 -0.05 0.00 -0.36 0.00 0.00 55.97 55.63 3kfn s LYS 14 Cb 0.03 -0.96 0.04 0.00 -1.51 0.00 0.00 37.83 35.42 3kfn s LYS 14 CO 0.18 0.04 0.22 -1.50 -0.36 0.00 0.00 175.35 173.93 3kfn s ILE 15 N 0.47 -0.04 -1.41 5.43 2.07 0.38 -1.79 121.20 126.32 3kfn s ILE 15 Ca -0.08 0.13 -0.07 0.00 -1.41 0.00 0.00 60.65 59.22 3kfn s ILE 15 Cb -0.11 -0.34 0.04 0.00 0.13 0.00 0.00 42.46 42.18 3kfn s ILE 15 CO 0.01 0.05 0.91 0.61 -1.91 0.00 0.00 174.94 174.61 3kfn n GLY 16 N 4.01 -0.42 3.66 1.50 0.00 -1.26 -1.32 105.19 111.36 3kfn n GLY 16 Ca -0.23 0.17 0.00 0.00 0.00 0.00 0.00 46.02 45.96 3kfn n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kfn n GLY 17 N -1.66 0.16 3.64 -0.02 0.00 -1.26 -4.99 105.19 101.06 3kfn n GLY 17 Ca -0.11 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.57 3kfn n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3kfn s GLN 18 N -0.96 3.98 0.15 1.61 -0.21 -0.43 -5.08 119.66 118.73 3kfn s GLN 18 Ca 0.00 -0.34 -0.29 0.00 0.02 0.00 0.00 55.36 54.75 3kfn s GLN 18 Cb 0.00 -3.22 -0.07 0.00 1.00 0.00 0.00 33.01 30.72 3kfn s GLN 18 CO 0.00 0.28 0.93 -0.51 -2.12 0.00 0.00 175.29 173.86 3kfn s LEU 19 N 0.36 4.55 0.06 2.90 1.43 -1.26 -0.47 118.68 126.26 3kfn s LEU 19 Ca 0.03 1.82 -0.00 0.00 -1.03 0.00 0.00 54.13 54.95 3kfn s LEU 19 Cb -0.12 -3.55 -0.04 0.00 0.03 0.00 0.00 46.19 42.50 3kfn s LEU 19 CO 0.00 0.04 -0.04 -0.54 0.23 0.00 0.00 176.35 176.03 3kfn s LYS 20 N -0.49 0.65 -0.04 1.70 1.02 -0.43 -4.98 119.74 117.17 3kfn s LYS 20 Ca 0.44 -1.20 -0.15 0.00 0.02 0.00 0.00 55.97 55.08 3kfn s LYS 20 Cb -0.24 0.08 -0.05 0.00 -0.52 0.00 0.00 37.83 37.09 3kfn s LYS 20 CO 0.30 -0.08 0.39 -2.00 -0.92 0.00 0.00 175.35 173.04 3kfn s GLU 21 N -3.67 4.00 0.08 1.68 2.12 -1.26 -0.52 118.70 121.13 3kfn s GLU 21 Ca 0.06 0.35 -0.02 0.00 0.36 0.00 0.00 54.97 55.73 3kfn s GLU 21 Cb 0.06 -3.28 -0.03 0.00 0.26 0.00 0.00 34.13 31.14 3kfn s GLU 21 CO -0.08 0.56 0.04 0.00 -0.54 0.00 0.00 175.26 175.24 3kfn s ALA 22 N -0.63 0.50 -0.25 6.30 0.00 -0.31 -4.40 121.76 122.97 3kfn s ALA 22 Ca 0.23 -1.20 -0.09 0.00 0.00 0.00 0.00 51.96 50.89 3kfn s ALA 22 Cb -0.16 0.50 -0.04 0.00 0.00 0.00 0.00 23.12 23.42 3kfn s ALA 22 CO 0.11 -0.43 0.13 -1.17 0.00 0.00 0.00 175.76 174.40 3kfn s LEU 23 N -2.95 3.89 -0.28 0.00 2.96 0.18 -0.94 118.68 121.53 3kfn s LEU 23 Ca 0.12 -0.00 -0.29 0.00 -0.22 0.00 0.00 54.13 53.74 3kfn s LEU 23 Cb 0.07 -2.05 0.01 0.00 0.50 0.00 0.00 46.19 44.72 3kfn s LEU 23 CO -0.06 0.02 1.19 -0.76 -1.32 0.00 0.00 176.35 175.42 3kfn s LEU 24 N 1.29 3.96 -0.33 -0.68 1.43 -0.15 -0.09 118.68 124.12 3kfn s LEU 24 Ca 0.06 1.23 -0.00 0.00 -1.03 0.00 0.00 54.13 54.39 3kfn s LEU 24 Cb -0.14 -3.54 0.11 0.00 0.03 0.00 0.00 46.19 42.64 3kfn s LEU 24 CO 0.06 -0.92 0.12 -0.62 0.23 0.00 0.00 176.35 175.21 3kfn s ASP 25 N 2.10 3.98 0.15 2.29 2.15 -0.42 -4.75 116.67 122.17 3kfn s ASP 25 Ca 0.51 -1.79 0.21 0.00 0.43 0.00 0.00 52.55 51.91 3kfn s ASP 25 Cb -0.16 -0.90 0.86 0.00 -0.30 0.00 0.00 42.92 42.43 3kfn s ASP 25 CO 0.18 -0.39 1.64 0.35 -0.17 0.00 0.00 175.17 176.78 3kfn n THR 26 N 4.65 0.82 -0.12 1.71 -2.24 -1.26 -2.57 114.28 115.26 3kfn n THR 26 Ca -0.00 0.18 0.06 0.00 -2.27 0.00 0.00 64.05 62.01 3kfn n THR 26 Cb 0.41 -1.01 0.26 0.00 -2.10 0.00 0.00 70.33 67.89 3kfn n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3kfn n GLY 27 N 0.21 2.23 3.11 3.38 0.00 -1.26 -4.82 105.19 108.04 3kfn n GLY 27 Ca 0.03 -0.61 -0.33 0.00 0.00 0.00 0.00 46.02 45.12 3kfn n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kfn s ALA 28 N -1.99 2.32 0.33 4.61 0.00 -1.06 -5.00 121.76 120.97 3kfn s ALA 28 Ca 0.36 -1.25 0.00 0.00 0.00 0.00 0.00 51.96 51.07 3kfn s ALA 28 Cb 0.26 -1.21 0.55 0.00 0.00 0.00 0.00 23.12 22.71 3kfn s ALA 28 CO 0.14 -0.44 1.98 -0.44 0.00 0.00 0.00 175.76 177.00 3kfn h ASP 29 N 7.93 0.83 -1.41 0.00 3.32 -1.87 -0.66 116.42 124.56 3kfn h ASP 29 Ca -0.43 -0.02 -0.63 0.00 0.02 0.00 0.00 57.03 55.97 3kfn h ASP 29 Cb 1.13 -0.20 -0.13 0.00 0.22 0.00 0.00 39.33 40.34 3kfn h ASP 29 CO 0.61 0.60 -0.57 -1.81 -1.72 0.00 0.00 179.24 176.35 3kfn s ASP 30 N -6.35 3.79 -0.15 6.45 1.01 -1.26 -2.78 116.67 117.38 3kfn s ASP 30 Ca -0.11 -1.49 -0.04 0.00 0.71 0.00 0.00 52.55 51.63 3kfn s ASP 30 Cb 0.18 -0.00 -0.03 0.00 1.01 0.00 0.00 42.92 44.07 3kfn s ASP 30 CO 0.78 -0.63 -0.01 -0.89 0.21 0.00 0.00 175.17 174.63 3kfn s THR 31 N -2.84 4.16 -0.08 -1.27 2.01 -1.26 -3.20 115.64 113.16 3kfn s THR 31 Ca 0.24 -0.27 0.00 0.00 0.31 0.00 0.00 61.69 61.97 3kfn s THR 31 Cb 0.07 -2.82 0.02 0.00 0.01 0.00 0.00 72.50 69.78 3kfn s THR 31 CO 0.12 0.51 -0.05 -0.69 -0.69 0.00 0.00 174.62 173.82 3kfn s VAL 32 N 0.09 0.73 0.04 3.82 1.01 -0.15 -1.28 120.40 124.66 3kfn s VAL 32 Ca 0.01 -0.16 0.02 0.00 0.00 0.00 0.00 61.98 61.86 3kfn s VAL 32 Cb -0.13 -0.77 -0.04 0.00 0.00 0.00 0.00 36.38 35.44 3kfn s VAL 32 CO 0.02 0.30 0.02 -0.76 0.00 0.00 0.00 175.10 174.68 3kfn s LEU 33 N 1.41 3.60 0.91 3.92 1.43 0.38 -0.59 118.68 129.73 3kfn s LEU 33 Ca -0.02 -0.04 -0.11 0.00 -1.03 0.00 0.00 54.13 52.93 3kfn s LEU 33 Cb -0.13 -2.19 0.13 0.00 0.03 0.00 0.00 46.19 44.03 3kfn s LEU 33 CO -0.03 0.23 1.10 -0.62 0.23 0.00 0.00 176.35 177.25 3kfn n GLU 34 N 0.96 -0.36 -1.56 1.70 1.02 -1.26 -2.08 120.64 119.06 3kfn n GLU 34 Ca -0.12 -0.04 -0.54 0.00 -0.02 0.00 0.00 57.16 56.44 3kfn n GLU 34 Cb 0.52 -2.35 -0.06 0.00 -0.02 0.00 0.00 31.44 29.53 3kfn n GLU 34 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 3kfn n GLU 35 N -3.92 0.78 -3.70 3.49 -0.58 -1.22 -4.60 120.64 110.89 3kfn n GLU 35 Ca 0.12 0.28 -0.00 0.00 -0.42 0.00 0.00 57.16 57.13 3kfn n GLU 35 Cb 0.52 -1.86 -0.01 0.00 -0.57 0.00 0.00 31.44 29.52 3kfn n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3kfn s MET 36 N 0.26 0.75 -0.26 3.49 0.23 -1.26 -5.05 119.30 117.46 3kfn s MET 36 Ca 0.85 -0.42 -0.08 0.00 -1.03 0.00 0.00 55.69 55.01 3kfn s MET 36 Cb -1.04 0.25 -0.03 0.00 -1.53 0.00 0.00 34.83 32.47 3kfn s MET 36 CO 0.50 -0.34 0.09 -0.80 -2.03 0.00 0.00 175.02 172.44 3kfn s ASN 37 N -3.03 5.29 0.32 -1.18 0.02 -1.26 -5.02 114.94 110.07 3kfn s ASN 37 Ca 0.15 -0.20 0.10 0.00 -1.02 0.00 0.00 52.86 51.88 3kfn s ASN 37 Cb 0.02 -1.96 -0.05 0.00 0.02 0.00 0.00 41.25 39.28 3kfn s ASN 37 CO -0.01 -0.05 -0.06 -0.76 0.02 0.00 0.00 177.10 176.25 3kfn s LEU 38 N 1.64 2.88 0.30 0.60 1.43 -1.26 -5.05 118.68 119.22 3kfn s LEU 38 Ca 0.06 -0.98 -0.13 0.00 -1.03 0.00 0.00 54.13 52.06 3kfn s LEU 38 Cb -0.15 -1.29 -0.08 0.00 0.03 0.00 0.00 46.19 44.70 3kfn s LEU 38 CO 0.05 -0.13 0.67 -2.16 0.23 0.00 0.00 176.35 175.01 3kfn s PRO 39 N -3.64 3.91 0.23 1.29 0.04 -1.26 -4.99 135.00 130.57 3kfn s PRO 39 Ca 0.33 0.50 0.00 0.00 0.04 0.00 0.00 61.00 61.87 3kfn s PRO 39 Cb -0.02 -2.50 0.00 0.00 0.04 0.00 0.00 34.50 32.02 3kfn s PRO 39 CO 0.18 0.19 0.00 0.41 0.04 0.00 0.00 177.00 177.82 3kfn n GLY 40 N -0.39 -2.41 3.87 0.56 0.00 -1.26 -4.94 105.19 100.63 3kfn n GLY 40 Ca 0.02 -1.88 -0.31 0.00 0.00 0.00 0.00 46.02 43.86 3kfn n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kfn s ARG 41 N -0.31 3.81 0.28 1.61 0.52 -1.26 -5.10 118.95 118.50 3kfn s ARG 41 Ca 0.00 0.38 0.11 0.00 -0.52 0.00 0.00 55.73 55.70 3kfn s ARG 41 Cb 0.00 -2.52 -0.05 0.00 0.52 0.00 0.00 34.95 32.90 3kfn s ARG 41 CO 0.00 0.15 -0.16 1.67 0.02 0.00 0.00 175.30 176.98 3kfn s TRP 42 N -2.07 2.21 0.17 -0.53 1.48 -1.26 -4.65 118.94 114.28 3kfn s TRP 42 Ca 0.50 -0.42 0.07 0.00 -1.06 0.00 0.00 56.10 55.18 3kfn s TRP 42 Cb -0.11 -1.05 -0.04 0.00 -1.16 0.00 0.00 33.47 31.11 3kfn s TRP 42 CO 0.25 0.61 -0.14 -1.59 -4.06 0.00 0.00 176.95 172.02 3kfn s LYS 43 N -3.56 1.22 0.40 3.25 -2.85 -0.62 -4.91 119.74 112.67 3kfn s LYS 43 Ca 0.29 -1.47 -0.18 0.00 -1.00 0.00 0.00 55.97 53.62 3kfn s LYS 43 Cb -0.02 -1.04 -0.10 0.00 -2.06 0.00 0.00 37.83 34.61 3kfn s LYS 43 CO 0.14 0.18 0.87 -1.25 0.10 0.00 0.00 175.35 175.39 3kfn s PRO 44 N -3.33 4.09 -0.06 1.78 0.04 -1.26 0.10 135.00 136.37 3kfn s PRO 44 Ca 0.18 0.90 -0.21 0.00 0.04 0.00 0.00 61.00 61.90 3kfn s PRO 44 Cb -0.02 -2.28 0.04 0.00 0.04 0.00 0.00 34.50 32.29 3kfn s PRO 44 CO 0.05 0.01 0.48 0.21 0.04 0.00 0.00 177.00 177.79 3kfn s LYS 45 N -3.26 0.80 -0.06 4.56 2.20 -0.61 -4.79 119.74 118.58 3kfn s LYS 45 Ca 0.58 0.12 0.05 0.00 -0.36 0.00 0.00 55.97 56.36 3kfn s LYS 45 Cb -0.10 0.37 -0.02 0.00 -1.51 0.00 0.00 37.83 36.58 3kfn s LYS 45 CO 0.18 -0.22 -0.22 -1.64 -0.36 0.00 0.00 175.35 173.09 3kfn s MET 46 N -1.02 2.58 0.07 4.03 -1.94 -1.26 -0.30 119.30 121.45 3kfn s MET 46 Ca -0.10 -0.84 0.06 0.00 -1.71 0.00 0.00 55.69 53.09 3kfn s MET 46 Cb -0.03 -2.24 -0.03 0.00 2.01 0.00 0.00 34.83 34.54 3kfn s MET 46 CO 0.06 0.43 -0.16 0.96 -0.01 0.00 0.00 175.02 176.31 3kfn s ILE 47 N -0.27 1.24 0.07 2.53 -4.36 -0.39 -4.97 121.20 115.05 3kfn s ILE 47 Ca 0.00 -1.28 0.05 0.00 -0.26 0.00 0.00 60.65 59.17 3kfn s ILE 47 Cb -0.13 -1.16 -0.04 0.00 1.25 0.00 0.00 42.46 42.38 3kfn s ILE 47 CO 0.03 -0.13 -0.07 -0.83 0.24 0.00 0.00 174.94 174.18 3kfn s GLY 48 N -1.61 1.81 0.00 6.27 0.00 -1.26 -1.47 107.32 111.06 3kfn s GLY 48 Ca 0.01 -1.14 0.00 0.00 0.00 0.00 0.00 44.72 43.58 3kfn s GLY 48 CO 0.02 -1.08 0.00 0.61 0.00 0.00 0.00 173.10 172.65 3kfn n GLY 49 N 0.95 4.48 0.36 0.20 0.00 0.36 -5.00 105.19 106.56 3kfn n GLY 49 Ca -0.13 -1.19 -0.03 0.00 0.00 0.00 0.00 46.02 44.66 3kfn n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 3kfn h ILE 50 N 0.00 1.26 -0.08 -0.61 6.09 -2.02 -2.66 117.51 119.50 3kfn h ILE 50 Ca 0.00 -0.61 0.00 0.00 -1.37 0.00 0.00 64.86 62.88 3kfn h ILE 50 Cb 0.00 -0.01 0.00 0.00 0.47 0.00 0.00 36.82 37.28 3kfn h ILE 50 CO 0.00 0.29 0.00 0.61 -3.07 0.00 0.00 178.15 175.98 3kfn n GLY 51 N -1.18 0.37 0.00 8.18 0.00 -1.26 -5.06 105.19 106.24 3kfn n GLY 51 Ca 0.10 -0.50 0.00 0.00 0.00 0.00 0.00 46.02 45.62 3kfn n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kfn n GLY 52 N 1.22 0.41 3.41 -0.02 0.00 -1.00 -5.10 105.19 104.10 3kfn n GLY 52 Ca 0.17 -1.92 -0.30 0.00 0.00 0.00 0.00 46.02 43.97 3kfn n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3kfn s PHE 53 N -1.21 2.40 0.17 1.61 0.40 -1.26 -0.49 117.98 119.60 3kfn s PHE 53 Ca 0.00 -0.35 0.04 0.00 -0.60 0.00 0.00 56.93 56.02 3kfn s PHE 53 Cb 0.00 -1.35 -0.05 0.00 0.51 0.00 0.00 43.02 42.13 3kfn s PHE 53 CO 0.00 0.26 -0.06 0.96 0.70 0.00 0.00 175.22 177.08 3kfn s ILE 54 N -0.97 1.02 -0.14 0.64 -4.36 -0.54 -4.98 121.20 111.88 3kfn s ILE 54 Ca 0.14 -2.03 -0.08 0.00 -0.26 0.00 0.00 60.65 58.42 3kfn s ILE 54 Cb -0.10 -1.99 -0.04 0.00 1.25 0.00 0.00 42.46 41.58 3kfn s ILE 54 CO 0.05 -0.62 0.15 -0.54 0.24 0.00 0.00 174.94 174.23 3kfn s LYS 55 N -3.81 3.68 0.13 0.37 1.02 -1.26 -1.26 119.74 118.62 3kfn s LYS 55 Ca 0.20 -0.12 -0.00 0.00 0.02 0.00 0.00 55.97 56.06 3kfn s LYS 55 Cb 0.04 -3.26 -0.04 0.00 -0.52 0.00 0.00 37.83 34.05 3kfn s LYS 55 CO 0.02 0.63 0.03 0.14 -0.92 0.00 0.00 175.35 175.26 3kfn s VAL 56 N -0.62 0.27 -0.21 3.17 -7.23 0.58 -4.59 120.40 111.77 3kfn s VAL 56 Ca 0.14 -1.92 -0.13 0.00 -1.81 0.00 0.00 61.98 58.25 3kfn s VAL 56 Cb -0.12 -2.01 -0.04 0.00 0.56 0.00 0.00 36.38 34.77 3kfn s VAL 56 CO 0.03 -0.53 0.29 -0.13 -0.31 0.00 0.00 175.10 174.45 3kfn s ARG 57 N -4.00 4.15 -0.30 4.82 0.52 0.58 -1.58 118.95 123.15 3kfn s ARG 57 Ca 0.22 0.01 -0.17 0.00 -0.52 0.00 0.00 55.73 55.26 3kfn s ARG 57 Cb 0.07 -3.51 -0.02 0.00 0.52 0.00 0.00 34.95 32.01 3kfn s ARG 57 CO 0.01 0.05 0.48 -1.14 0.02 0.00 0.00 175.30 174.73 3kfn s GLN 58 N 1.05 3.85 -0.11 3.54 0.74 0.12 -0.67 119.66 128.19 3kfn s GLN 58 Ca 0.14 0.04 -0.02 0.00 0.05 0.00 0.00 55.36 55.58 3kfn s GLN 58 Cb -0.14 -3.72 -0.03 0.00 1.10 0.00 0.00 33.01 30.22 3kfn s GLN 58 CO 0.06 -0.47 -0.04 0.71 -0.55 0.00 0.00 175.29 175.00 3kfn s TYR 59 N 2.30 3.03 0.13 1.67 1.51 -0.22 -1.58 117.35 124.19 3kfn s TYR 59 Ca 0.19 -0.05 0.04 0.00 -1.01 0.00 0.00 57.07 56.24 3kfn s TYR 59 Cb -0.16 -1.83 -0.04 0.00 -0.11 0.00 0.00 41.96 39.83 3kfn s TYR 59 CO 0.11 0.23 0.14 -0.51 -1.11 0.00 0.00 175.55 174.41 3kfn s ASP 60 N -0.39 5.64 -1.23 2.29 1.01 -1.26 -1.08 116.67 121.66 3kfn s ASP 60 Ca 0.06 -0.05 -0.03 0.00 0.71 0.00 0.00 52.55 53.25 3kfn s ASP 60 Cb -0.12 -1.52 -0.01 0.00 1.01 0.00 0.00 42.92 42.27 3kfn s ASP 60 CO 0.02 0.10 0.81 1.67 0.21 0.00 0.00 175.17 177.99 3kfn n GLN 61 N -0.11 -4.63 -3.88 8.23 7.27 -1.16 -4.92 117.38 118.19 3kfn n GLN 61 Ca -0.08 0.70 -0.37 0.00 0.07 0.00 0.00 57.00 57.32 3kfn n GLN 61 Cb 0.54 -5.34 -0.06 0.00 2.41 0.00 0.00 30.24 27.78 3kfn n GLN 61 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 3kfn s ILE 62 N -3.54 5.46 -0.09 1.69 -1.09 -0.06 -4.76 121.20 118.82 3kfn s ILE 62 Ca 0.11 0.19 -0.29 0.00 -2.23 0.00 0.00 60.65 58.43 3kfn s ILE 62 Cb -0.02 -3.39 -0.02 0.00 -1.58 0.00 0.00 42.46 37.45 3kfn s ILE 62 CO 0.79 0.60 0.99 -0.76 -1.23 0.00 0.00 174.94 175.33 3kfn s LEU 63 N -0.90 4.27 -0.08 2.97 1.02 -1.26 -1.54 118.68 123.16 3kfn s LEU 63 Ca 0.14 1.53 -0.06 0.00 0.02 0.00 0.00 54.13 55.77 3kfn s LEU 63 Cb -0.12 -3.54 0.02 0.00 0.02 0.00 0.00 46.19 42.58 3kfn s LEU 63 CO 0.03 -0.40 0.19 -0.51 0.02 0.00 0.00 176.35 175.68 3kfn s ILE 64 N 1.80 -0.01 -0.11 -0.59 2.07 -0.47 -4.48 121.20 119.41 3kfn s ILE 64 Ca 0.48 0.03 -0.01 0.00 -1.41 0.00 0.00 60.65 59.75 3kfn s ILE 64 Cb -0.19 -0.28 -0.03 0.00 0.13 0.00 0.00 42.46 42.09 3kfn s ILE 64 CO 0.20 0.01 -0.07 -0.70 -1.91 0.00 0.00 174.94 172.47 3kfn s GLU 65 N 0.34 3.20 -0.19 3.50 2.12 -0.74 0.47 118.70 127.39 3kfn s GLU 65 Ca -0.02 -0.55 0.01 0.00 0.36 0.00 0.00 54.97 54.76 3kfn s GLU 65 Cb -0.03 -2.72 0.04 0.00 0.26 0.00 0.00 34.13 31.68 3kfn s GLU 65 CO -0.01 0.44 -0.11 0.42 -0.54 0.00 0.00 175.26 175.46 3kfn s ILE 66 N -0.20 1.62 -1.59 -3.70 1.01 0.11 -0.81 121.20 117.63 3kfn s ILE 66 Ca 0.03 -0.95 -0.06 0.00 0.00 0.00 0.00 60.65 59.66 3kfn s ILE 66 Cb -0.13 -1.67 0.06 0.00 0.01 0.00 0.00 42.46 40.73 3kfn s ILE 66 CO 0.03 0.21 0.30 0.00 0.00 0.00 0.00 174.94 175.47 3kfn n GLY 68 N -2.03 2.98 3.70 0.00 0.00 -1.26 -5.01 105.19 103.57 3kfn n GLY 68 Ca -0.20 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.43 3kfn n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3kfn s HIS 69 N -1.54 3.52 0.18 1.61 4.02 -0.23 -5.03 115.29 117.81 3kfn s HIS 69 Ca 0.00 1.14 -0.30 0.00 1.02 0.00 0.00 55.06 56.92 3kfn s HIS 69 Cb 0.00 -2.78 -0.08 0.00 -1.02 0.00 0.00 32.58 28.70 3kfn s HIS 69 CO 0.00 0.02 1.10 0.15 1.02 0.00 0.00 174.74 177.04 3kfn s LYS 70 N 1.10 4.59 0.08 1.40 1.02 -1.26 0.04 119.74 126.70 3kfn s LYS 70 Ca 0.34 1.73 0.04 0.00 0.02 0.00 0.00 55.97 58.10 3kfn s LYS 70 Cb -0.17 -3.27 -0.03 0.00 -0.52 0.00 0.00 37.83 33.84 3kfn s LYS 70 CO 0.15 0.07 -0.12 0.00 -0.92 0.00 0.00 175.35 174.53 3kfn s ALA 71 N -0.25 1.09 -0.18 5.17 0.00 0.18 -4.84 121.76 122.92 3kfn s ALA 71 Ca 0.49 -1.03 -0.01 0.00 0.00 0.00 0.00 51.96 51.41 3kfn s ALA 71 Cb -0.30 -0.04 0.05 0.00 0.00 0.00 0.00 23.12 22.83 3kfn s ALA 71 CO 0.35 0.08 -0.02 0.42 0.00 0.00 0.00 175.76 176.59 3kfn s ILE 72 N -1.65 0.96 0.00 0.00 1.01 -1.26 -1.37 121.20 118.88 3kfn s ILE 72 Ca -0.01 -0.66 0.00 0.00 0.00 0.00 0.00 60.65 59.99 3kfn s ILE 72 Cb -0.08 -1.24 0.00 0.00 0.01 0.00 0.00 42.46 41.15 3kfn s ILE 72 CO 0.01 -0.00 0.00 0.61 0.00 0.00 0.00 174.94 175.56 3kfn n GLY 73 N 4.91 1.52 3.72 6.18 0.00 -0.59 -4.80 105.19 116.13 3kfn n GLY 73 Ca -0.11 -0.74 -0.42 0.00 0.00 0.00 0.00 46.02 44.75 3kfn n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kfn s THR 74 N -2.45 3.88 -0.04 2.61 2.01 -1.26 -0.88 115.64 119.52 3kfn s THR 74 Ca 0.00 1.43 0.02 0.00 0.31 0.00 0.00 61.69 63.45 3kfn s THR 74 Cb 0.00 -3.92 0.01 0.00 0.01 0.00 0.00 72.50 68.61 3kfn s THR 74 CO 0.00 0.16 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.31 3kfn s VAL 75 N 0.64 0.77 -0.01 3.82 1.01 -0.24 -4.52 120.40 121.87 3kfn s VAL 75 Ca 0.56 -0.30 -0.01 0.00 0.00 0.00 0.00 61.98 62.23 3kfn s VAL 75 Cb -0.30 -0.72 -0.04 0.00 0.00 0.00 0.00 36.38 35.32 3kfn s VAL 75 CO 0.32 0.26 0.10 -0.76 0.00 0.00 0.00 175.10 175.02 3kfn s LEU 76 N 0.54 3.99 -0.01 3.92 1.43 -0.40 -1.05 118.68 127.09 3kfn s LEU 76 Ca -0.09 0.19 0.03 0.00 -1.03 0.00 0.00 54.13 53.23 3kfn s LEU 76 Cb -0.12 -2.33 -0.00 0.00 0.03 0.00 0.00 46.19 43.76 3kfn s LEU 76 CO 0.01 0.27 -0.10 -0.69 0.23 0.00 0.00 176.35 176.08 3kfn s VAL 77 N -1.21 0.80 -3.27 -1.59 1.01 0.16 -0.47 120.40 115.82 3kfn s VAL 77 Ca 0.23 -0.41 0.00 0.00 0.00 0.00 0.00 61.98 61.80 3kfn s VAL 77 Cb -0.12 -0.68 0.00 0.00 0.00 0.00 0.00 36.38 35.58 3kfn s VAL 77 CO 0.15 0.23 0.00 0.61 0.00 0.00 0.00 175.10 176.09 3kfn n GLY 78 N 2.96 -0.91 2.84 4.51 0.00 -0.88 -0.31 105.19 113.41 3kfn n GLY 78 Ca -0.15 -1.01 -0.42 0.00 0.00 0.00 0.00 46.02 44.44 3kfn n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3kfn n PRO 79 N 0.00 2.58 -4.22 1.61 -0.04 -1.26 -3.42 135.00 130.24 3kfn n PRO 79 Ca 0.00 -2.47 -0.33 0.00 -0.04 0.00 0.00 63.50 60.66 3kfn n PRO 79 Cb 0.00 -3.22 -0.08 0.00 -0.04 0.00 0.00 33.50 30.15 3kfn n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 3kfn s THR 80 N 3.66 4.41 -0.21 0.52 -1.32 -1.26 -5.02 115.64 116.41 3kfn s THR 80 Ca 0.49 -0.47 0.29 0.00 -1.21 0.00 0.00 61.69 60.80 3kfn s THR 80 Cb 0.14 -2.97 0.34 0.00 -1.51 0.00 0.00 72.50 68.50 3kfn s THR 80 CO -0.04 0.41 1.83 1.55 -2.21 0.00 0.00 174.62 176.15 3kfn h PRO 81 N 4.39 0.00 -3.67 7.08 0.13 -1.97 -3.42 132.00 134.54 3kfn h PRO 81 Ca -0.49 0.00 -0.19 0.00 -0.87 0.00 0.00 66.00 64.45 3kfn h PRO 81 Cb 1.18 0.00 -0.24 0.00 0.13 0.00 0.00 31.00 32.07 3kfn h PRO 81 CO 0.59 0.00 -0.63 0.54 -0.23 0.00 0.00 178.00 178.27 3kfn s VAL 82 N -3.44 0.04 0.18 1.56 0.11 -1.26 -5.02 120.40 112.57 3kfn s VAL 82 Ca 0.04 -0.37 -0.31 0.00 -2.93 0.00 0.00 61.98 58.41 3kfn s VAL 82 Cb 0.08 -0.20 -0.09 0.00 -1.53 0.00 0.00 36.38 34.64 3kfn s VAL 82 CO 0.55 -0.20 1.38 0.20 -3.33 0.00 0.00 175.10 173.70 3kfn s ASN 83 N -0.63 6.80 -0.10 3.54 0.01 -1.26 -4.61 114.94 118.69 3kfn s ASN 83 Ca -0.07 2.45 0.01 0.00 -0.71 0.00 0.00 52.86 54.54 3kfn s ASN 83 Cb -0.04 -2.60 0.02 0.00 0.41 0.00 0.00 41.25 39.03 3kfn s ASN 83 CO 0.00 -0.63 -0.12 -0.63 -1.51 0.00 0.00 177.10 174.21 3kfn s ILE 84 N 0.52 1.24 -0.31 0.60 1.01 0.24 -0.64 121.20 123.85 3kfn s ILE 84 Ca 0.61 -0.47 -0.15 0.00 0.00 0.00 0.00 60.65 60.63 3kfn s ILE 84 Cb -0.38 -1.17 -0.02 0.00 0.01 0.00 0.00 42.46 40.89 3kfn s ILE 84 CO 0.36 0.39 0.38 -0.63 0.00 0.00 0.00 174.94 175.44 3kfn s ILE 85 N 1.18 5.16 0.24 2.92 -1.09 0.88 -0.98 121.20 129.50 3kfn s ILE 85 Ca -0.04 0.34 0.04 0.00 -2.23 0.00 0.00 60.65 58.76 3kfn s ILE 85 Cb -0.14 -3.77 0.04 0.00 -1.58 0.00 0.00 42.46 37.01 3kfn s ILE 85 CO -0.03 0.02 0.32 0.61 -1.23 0.00 0.00 174.94 174.63 3kfn n GLY 86 N 4.81 1.98 0.20 6.18 0.00 -1.19 -1.30 105.19 115.87 3kfn n GLY 86 Ca -0.08 -2.17 0.05 0.00 0.00 0.00 0.00 46.02 43.82 3kfn n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3kfn h ARG 87 N 0.00 0.00 -1.00 1.61 3.08 -1.14 -1.21 114.38 115.72 3kfn h ARG 87 Ca -0.11 0.00 0.08 0.00 0.07 0.00 0.00 59.98 60.01 3kfn h ARG 87 Cb 0.51 0.00 -0.07 0.00 0.08 0.00 0.00 29.97 30.49 3kfn h ARG 87 CO 0.16 0.33 0.64 -2.95 -1.07 0.00 0.00 179.97 177.08 3kfn h ASN 88 N 0.00 1.02 0.46 7.04 -1.07 -1.77 -1.52 115.58 119.74 3kfn h ASN 88 Ca -0.00 0.02 -0.27 0.00 0.07 0.00 0.00 56.30 56.12 3kfn h ASN 88 Cb 0.68 -0.20 -0.05 0.00 -2.07 0.00 0.00 38.32 36.69 3kfn h ASN 88 CO 0.04 0.63 -1.74 0.18 0.07 0.00 0.00 177.43 176.61 3kfn n LEU 89 N -4.53 0.74 -0.31 6.14 4.77 -0.85 -4.00 117.00 118.96 3kfn n LEU 89 Ca 0.16 0.34 -0.05 0.00 -0.03 0.00 0.00 56.01 56.44 3kfn n LEU 89 Cb 0.22 0.19 0.08 0.00 -2.33 0.00 0.00 43.42 41.57 3kfn n LEU 89 CO 0.31 0.34 1.10 -0.07 -1.33 0.00 0.00 177.39 177.74 3kfn h LEU 90 N 0.00 1.12 -1.01 2.23 3.38 -1.03 -2.19 115.31 117.80 3kfn h LEU 90 Ca -0.29 -0.14 0.02 0.00 0.09 0.00 0.00 57.88 57.57 3kfn h LEU 90 Cb 1.93 -0.29 -0.05 0.00 0.09 0.00 0.00 40.66 42.33 3kfn h LEU 90 CO 0.06 0.95 0.66 0.71 0.09 0.00 0.00 178.44 180.91 3kfn h THR 91 N 1.21 1.21 -0.07 0.22 1.35 -1.46 -0.44 112.91 114.93 3kfn h THR 91 Ca 0.29 -0.45 -0.08 0.00 -0.55 0.00 0.00 66.41 65.62 3kfn h THR 91 Cb 0.14 -0.22 -0.01 0.00 -1.73 0.00 0.00 68.15 66.33 3kfn h THR 91 CO -0.03 0.24 -0.33 1.56 -0.25 0.00 0.00 175.52 176.71 3kfn h GLN 92 N 1.32 0.14 -0.01 4.72 4.20 -1.54 -2.80 115.11 121.13 3kfn h GLN 92 Ca 0.39 -0.05 0.00 0.00 0.06 0.00 0.00 58.65 59.05 3kfn h GLN 92 Cb -0.07 -0.01 0.00 0.00 0.30 0.00 0.00 27.48 27.70 3kfn h GLN 92 CO -0.10 0.45 -0.14 0.44 -0.67 0.00 0.00 178.83 178.81 3kfn n ILE 93 N -4.12 0.00 -1.14 2.54 -5.35 -0.97 -4.92 119.36 105.40 3kfn n ILE 93 Ca -0.01 -0.16 0.00 0.00 -0.27 0.00 0.00 62.75 62.31 3kfn n ILE 93 Cb 0.40 0.33 0.00 0.00 -1.74 0.00 0.00 39.64 38.63 3kfn n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3kfn n GLY 94 N 1.26 0.60 3.73 3.28 0.00 -0.89 -5.04 105.19 108.13 3kfn n GLY 94 Ca 0.15 -0.80 -0.41 0.00 0.00 0.00 0.00 46.02 44.96 3kfn n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kfn s THR 96 N -0.06 0.75 -0.08 0.00 -4.23 -1.26 -4.64 115.64 106.12 3kfn s THR 96 Ca 0.50 -1.95 -0.09 0.00 -1.18 0.00 0.00 61.69 58.97 3kfn s THR 96 Cb -0.29 -1.71 -0.04 0.00 1.34 0.00 0.00 72.50 71.79 3kfn s THR 96 CO 0.34 -0.85 0.21 -0.76 -0.54 0.00 0.00 174.62 173.02 3kfn s LEU 97 N -3.06 4.41 -0.02 4.79 1.43 -1.26 -5.10 118.68 119.87 3kfn s LEU 97 Ca 0.13 0.61 -0.00 0.00 -1.03 0.00 0.00 54.13 53.83 3kfn s LEU 97 Cb 0.05 -2.22 0.02 0.00 0.03 0.00 0.00 46.19 44.07 3kfn s LEU 97 CO -0.04 0.38 0.04 0.20 0.23 0.00 0.00 176.35 177.16 3kfn s ASN 98 N -1.06 0.03 0.00 2.29 0.01 -1.26 -5.30 114.94 109.65 3kfn s ASN 98 Ca 0.18 0.07 0.00 0.00 -0.71 0.00 0.00 52.86 52.39 3kfn s ASN 98 Cb -0.13 -0.02 0.00 0.00 0.41 0.00 0.00 41.25 41.51 3kfn s ASN 98 CO 0.07 -0.10 0.00 2.22 -1.51 0.00 0.00 177.10 177.78