#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kdd s GLN 2 N 0.00 3.77 -0.20 0.54 0.74 -1.26 -5.10 119.66 118.16 3kdd s GLN 2 Ca 0.00 -0.45 0.01 0.00 0.05 0.00 0.00 55.36 54.97 3kdd s GLN 2 Cb 0.00 -3.08 0.03 0.00 1.10 0.00 0.00 33.01 31.06 3kdd s GLN 2 CO 0.00 0.19 -0.16 0.42 -0.55 0.00 0.00 175.29 175.19 3kdd s ILE 3 N 0.55 1.97 0.74 -2.34 1.01 -1.26 -5.11 121.20 116.76 3kdd s ILE 3 Ca 0.00 -1.07 -0.11 0.00 0.00 0.00 0.00 60.65 59.47 3kdd s ILE 3 Cb -0.14 -1.89 0.04 0.00 0.01 0.00 0.00 42.46 40.49 3kdd s ILE 3 CO 0.02 0.35 1.13 0.42 0.00 0.00 0.00 174.94 176.86 3kdd s THR 4 N 1.29 2.89 -0.16 2.92 -4.23 -1.26 -5.02 115.64 112.07 3kdd s THR 4 Ca 0.01 0.27 0.17 0.00 -1.18 0.00 0.00 61.69 60.97 3kdd s THR 4 Cb -0.15 -3.28 0.44 0.00 1.34 0.00 0.00 72.50 70.85 3kdd s THR 4 CO -0.10 -0.37 1.32 0.18 -0.54 0.00 0.00 174.62 175.10 3kdd n LEU 5 N -3.12 3.30 0.20 4.79 4.77 -1.26 -4.55 117.00 121.12 3kdd n LEU 5 Ca 0.07 -3.08 0.04 0.00 -0.03 0.00 0.00 56.01 53.02 3kdd n LEU 5 Cb 0.59 -0.50 0.46 0.00 -2.33 0.00 0.00 43.42 41.63 3kdd n LEU 5 CO 0.57 0.71 0.88 -0.50 -1.33 0.00 0.00 177.39 177.72 3kdd h TRP 6 N 1.09 0.05 -1.31 -1.77 4.06 -2.06 -3.43 115.95 112.58 3kdd h TRP 6 Ca 0.01 -0.01 -0.63 0.00 2.06 0.00 0.00 58.89 60.32 3kdd h TRP 6 Cb 1.28 -0.02 -0.13 0.00 -1.00 0.00 0.00 29.16 29.29 3kdd h TRP 6 CO 0.32 0.24 -0.57 -1.59 -3.56 0.00 0.00 178.44 173.29 3kdd s LYS 7 N -4.60 2.02 0.25 0.49 -2.85 -1.26 -5.11 119.74 108.67 3kdd s LYS 7 Ca -0.04 -2.21 -0.31 0.00 -1.00 0.00 0.00 55.97 52.41 3kdd s LYS 7 Cb 0.15 -1.50 -0.12 0.00 -2.06 0.00 0.00 37.83 34.31 3kdd s LYS 7 CO 0.71 -0.19 1.65 0.54 0.10 0.00 0.00 175.35 178.15 3kdd n ARG 8 N -1.06 2.69 -1.64 1.78 1.74 -1.26 -4.87 116.66 114.04 3kdd n ARG 8 Ca -0.10 0.96 -0.42 0.00 -0.77 0.00 0.00 57.85 57.52 3kdd n ARG 8 Cb 0.67 -2.77 -0.01 0.00 -1.02 0.00 0.00 32.46 29.32 3kdd n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 3kdd n PRO 9 N 3.05 2.53 -3.26 5.56 -0.04 -1.26 -4.91 135.00 136.67 3kdd n PRO 9 Ca 0.12 -2.46 -0.38 0.00 -0.04 0.00 0.00 63.50 60.75 3kdd n PRO 9 Cb 0.35 -3.22 -0.06 0.00 -0.04 0.00 0.00 33.50 30.54 3kdd n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3kdd s LEU 10 N 2.21 4.34 0.21 1.53 1.43 -1.26 -1.11 118.68 126.03 3kdd s LEU 10 Ca 0.50 0.99 0.04 0.00 -1.03 0.00 0.00 54.13 54.63 3kdd s LEU 10 Cb 0.13 -2.81 -0.05 0.00 0.03 0.00 0.00 46.19 43.49 3kdd s LEU 10 CO -0.03 0.04 -0.05 0.68 0.23 0.00 0.00 176.35 177.23 3kdd s VAL 11 N 0.25 1.17 -0.06 -1.59 -7.23 0.25 -4.96 120.40 108.23 3kdd s VAL 11 Ca 0.29 -2.06 -0.23 0.00 -1.81 0.00 0.00 61.98 58.17 3kdd s VAL 11 Cb -0.17 -2.18 -0.04 0.00 0.56 0.00 0.00 36.38 34.55 3kdd s VAL 11 CO 0.14 -0.47 0.67 -0.89 -0.31 0.00 0.00 175.10 174.24 3kdd s THR 12 N -3.33 5.04 0.30 5.32 2.01 -1.26 -0.69 115.64 123.03 3kdd s THR 12 Ca 0.25 1.38 0.09 0.00 0.31 0.00 0.00 61.69 63.72 3kdd s THR 12 Cb 0.04 -4.01 -0.05 0.00 0.01 0.00 0.00 72.50 68.50 3kdd s THR 12 CO 0.06 0.28 0.02 0.27 -0.69 0.00 0.00 174.62 174.56 3kdd s ILE 13 N 0.66 3.10 -0.11 1.82 -4.36 0.83 -1.62 121.20 121.51 3kdd s ILE 13 Ca 0.36 -1.91 0.01 0.00 -0.26 0.00 0.00 60.65 58.85 3kdd s ILE 13 Cb -0.18 -2.83 0.02 0.00 1.25 0.00 0.00 42.46 40.72 3kdd s ILE 13 CO 0.17 -0.29 -0.12 -0.75 0.24 0.00 0.00 174.94 174.19 3kdd s LYS 14 N -3.71 1.94 -0.09 0.37 2.20 0.84 -1.28 119.74 120.01 3kdd s LYS 14 Ca 0.34 -0.44 -0.04 0.00 -0.36 0.00 0.00 55.97 55.46 3kdd s LYS 14 Cb -0.04 -1.76 0.04 0.00 -1.51 0.00 0.00 37.83 34.56 3kdd s LYS 14 CO 0.20 -0.14 0.20 -1.50 -0.36 0.00 0.00 175.35 173.74 3kdd s ILE 15 N 1.25 -0.07 -1.25 5.43 2.07 -0.49 -1.24 121.20 126.91 3kdd s ILE 15 Ca -0.02 0.18 -0.05 0.00 -1.41 0.00 0.00 60.65 59.34 3kdd s ILE 15 Cb -0.14 -0.32 0.01 0.00 0.13 0.00 0.00 42.46 42.14 3kdd s ILE 15 CO -0.05 0.07 0.73 0.61 -1.91 0.00 0.00 174.94 174.39 3kdd n GLY 16 N 4.31 -0.33 2.69 1.50 0.00 -1.26 -2.33 105.19 109.77 3kdd n GLY 16 Ca -0.24 0.04 0.00 0.00 0.00 0.00 0.00 46.02 45.82 3kdd n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kdd n GLY 17 N -1.57 0.28 3.33 -0.02 0.00 -1.26 -4.99 105.19 100.95 3kdd n GLY 17 Ca -0.05 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.68 3kdd n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3kdd s GLN 18 N -0.95 1.59 0.00 1.61 -1.52 -0.98 -5.12 119.66 114.29 3kdd s GLN 18 Ca 0.00 -1.12 -0.24 0.00 -1.95 0.00 0.00 55.36 52.05 3kdd s GLN 18 Cb 0.00 -1.82 -0.05 0.00 -0.22 0.00 0.00 33.01 30.92 3kdd s GLN 18 CO 0.00 0.46 0.71 -0.51 -0.25 0.00 0.00 175.29 175.70 3kdd s LEU 19 N -1.42 4.40 0.05 2.90 1.02 -1.26 -1.39 118.68 122.98 3kdd s LEU 19 Ca 0.11 1.32 -0.00 0.00 0.02 0.00 0.00 54.13 55.57 3kdd s LEU 19 Cb -0.10 -3.12 -0.04 0.00 0.02 0.00 0.00 46.19 42.95 3kdd s LEU 19 CO 0.03 -0.00 -0.04 -0.54 0.02 0.00 0.00 176.35 175.82 3kdd s LYS 20 N 0.16 0.60 -0.04 1.70 1.02 -0.40 -4.99 119.74 117.79 3kdd s LYS 20 Ca 0.37 -1.14 -0.17 0.00 0.02 0.00 0.00 55.97 55.05 3kdd s LYS 20 Cb -0.19 0.11 -0.05 0.00 -0.52 0.00 0.00 37.83 37.17 3kdd s LYS 20 CO 0.20 -0.08 0.45 -1.21 -0.92 0.00 0.00 175.35 173.79 3kdd s GLU 21 N -3.48 4.12 0.02 1.68 2.02 -1.26 -0.12 118.70 121.67 3kdd s GLU 21 Ca 0.04 0.46 -0.03 0.00 0.02 0.00 0.00 54.97 55.45 3kdd s GLU 21 Cb 0.04 -3.30 -0.01 0.00 0.10 0.00 0.00 34.13 30.96 3kdd s GLU 21 CO -0.08 0.48 0.05 0.00 0.02 0.00 0.00 175.26 175.74 3kdd s ALA 22 N -0.44 -0.04 -0.15 5.21 0.00 0.14 -4.53 121.76 121.95 3kdd s ALA 22 Ca 0.25 -0.47 -0.15 0.00 0.00 0.00 0.00 51.96 51.58 3kdd s ALA 22 Cb -0.16 0.16 -0.04 0.00 0.00 0.00 0.00 23.12 23.08 3kdd s ALA 22 CO 0.13 -0.22 0.36 -1.17 0.00 0.00 0.00 175.76 174.86 3kdd s LEU 23 N -1.65 4.24 -0.32 0.00 2.96 0.47 -0.58 118.68 123.80 3kdd s LEU 23 Ca -0.12 0.60 -0.29 0.00 -0.22 0.00 0.00 54.13 54.10 3kdd s LEU 23 Cb -0.07 -2.49 0.01 0.00 0.50 0.00 0.00 46.19 44.15 3kdd s LEU 23 CO -0.01 0.05 1.19 -0.76 -1.32 0.00 0.00 176.35 175.49 3kdd s LEU 24 N 0.63 3.89 -0.36 -0.68 1.43 -0.27 -0.55 118.68 122.77 3kdd s LEU 24 Ca 0.20 1.10 0.01 0.00 -1.03 0.00 0.00 54.13 54.40 3kdd s LEU 24 Cb -0.14 -3.54 0.11 0.00 0.03 0.00 0.00 46.19 42.65 3kdd s LEU 24 CO 0.06 -1.00 0.15 -0.62 0.23 0.00 0.00 176.35 175.17 3kdd s ASP 25 N 2.24 3.96 0.33 2.29 2.15 -0.09 -4.79 116.67 122.77 3kdd s ASP 25 Ca 0.51 -2.09 0.26 0.00 0.43 0.00 0.00 52.55 51.66 3kdd s ASP 25 Cb -0.14 -1.02 1.11 0.00 -0.30 0.00 0.00 42.92 42.57 3kdd s ASP 25 CO 0.20 -0.35 1.78 0.71 -0.17 0.00 0.00 175.17 177.33 3kdd h THR 26 N 6.01 0.00 -0.00 1.71 1.35 -1.93 -1.97 112.91 118.07 3kdd h THR 26 Ca -0.08 -0.26 0.00 0.00 -0.55 0.00 0.00 66.41 65.52 3kdd h THR 26 Cb 0.98 1.03 0.00 0.00 -1.73 0.00 0.00 68.15 68.43 3kdd h THR 26 CO 0.48 0.00 -0.10 0.61 -0.25 0.00 0.00 175.52 176.26 3kdd n GLY 27 N -0.12 -1.27 3.66 5.82 0.00 -1.26 -4.81 105.19 107.20 3kdd n GLY 27 Ca 0.01 -0.19 -0.36 0.00 0.00 0.00 0.00 46.02 45.48 3kdd n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kdd s ALA 28 N -2.77 3.60 0.19 4.61 0.00 -0.74 -4.98 121.76 121.68 3kdd s ALA 28 Ca 0.21 -0.89 -0.09 0.00 0.00 0.00 0.00 51.96 51.18 3kdd s ALA 28 Cb 0.19 -2.32 0.10 0.00 0.00 0.00 0.00 23.12 21.10 3kdd s ALA 28 CO 0.52 -0.20 1.71 -0.44 0.00 0.00 0.00 175.76 177.36 3kdd h ASP 29 N 7.52 1.01 -1.68 0.00 3.32 -1.87 0.32 116.42 125.04 3kdd h ASP 29 Ca -0.38 -0.22 -0.62 0.00 0.02 0.00 0.00 57.03 55.82 3kdd h ASP 29 Cb 1.17 -0.27 -0.13 0.00 0.22 0.00 0.00 39.33 40.33 3kdd h ASP 29 CO 0.65 0.97 -0.60 -1.81 -1.72 0.00 0.00 179.24 176.74 3kdd s ASP 30 N -6.37 3.91 -0.23 6.45 1.01 -1.26 -2.09 116.67 118.09 3kdd s ASP 30 Ca -0.12 -1.33 -0.09 0.00 0.71 0.00 0.00 52.55 51.72 3kdd s ASP 30 Cb 0.14 -0.40 -0.04 0.00 1.01 0.00 0.00 42.92 43.63 3kdd s ASP 30 CO 0.83 -0.43 0.11 -0.89 0.21 0.00 0.00 175.17 175.01 3kdd s THR 31 N -2.69 4.98 -0.07 -1.27 2.01 -1.26 -3.08 115.64 114.26 3kdd s THR 31 Ca 0.35 0.04 0.01 0.00 0.31 0.00 0.00 61.69 62.41 3kdd s THR 31 Cb 0.09 -3.30 0.02 0.00 0.01 0.00 0.00 72.50 69.31 3kdd s THR 31 CO 0.18 0.37 -0.09 0.54 -0.69 0.00 0.00 174.62 174.94 3kdd s VAL 32 N 0.99 0.93 0.13 3.82 0.11 -0.59 -0.14 120.40 125.65 3kdd s VAL 32 Ca 0.06 -0.33 0.10 0.00 -2.93 0.00 0.00 61.98 58.88 3kdd s VAL 32 Cb -0.14 -0.89 -0.04 0.00 -1.53 0.00 0.00 36.38 33.79 3kdd s VAL 32 CO 0.03 0.32 -0.25 -0.63 -3.33 0.00 0.00 175.10 171.24 3kdd s ILE 33 N 0.93 2.11 0.83 7.04 -1.09 0.61 -0.78 121.20 130.85 3kdd s ILE 33 Ca -0.10 -1.74 -0.13 0.00 -2.23 0.00 0.00 60.65 56.45 3kdd s ILE 33 Cb -0.15 -1.89 0.10 0.00 -1.58 0.00 0.00 42.46 38.94 3kdd s ILE 33 CO 0.01 0.01 1.20 -1.61 -1.23 0.00 0.00 174.94 173.32 3kdd s GLU 34 N -2.11 1.47 -0.11 2.79 2.02 -1.26 -1.77 118.70 119.72 3kdd s GLU 34 Ca 0.13 1.73 -0.39 0.00 0.02 0.00 0.00 54.97 56.46 3kdd s GLU 34 Cb -0.10 -1.76 -0.18 0.00 0.10 0.00 0.00 34.13 32.19 3kdd s GLU 34 CO 0.06 -2.34 1.11 -1.91 0.02 0.00 0.00 175.26 172.20 3kdd n GLU 35 N -3.51 0.00 -3.70 1.61 4.07 -1.25 -4.67 120.64 113.18 3kdd n GLU 35 Ca 0.13 0.00 -0.04 0.00 -0.06 0.00 0.00 57.16 57.19 3kdd n GLU 35 Cb 0.51 -1.39 -0.01 0.00 -0.06 0.00 0.00 31.44 30.49 3kdd n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3kdd s MET 36 N 0.67 1.08 -0.30 5.31 0.23 -1.26 -5.06 119.30 119.97 3kdd s MET 36 Ca 0.87 -0.57 -0.11 0.00 -1.03 0.00 0.00 55.69 54.85 3kdd s MET 36 Cb -1.23 0.39 -0.03 0.00 -1.53 0.00 0.00 34.83 32.43 3kdd s MET 36 CO 0.58 -0.49 0.19 -1.12 -2.03 0.00 0.00 175.02 172.15 3kdd s SER 37 N -2.86 5.88 0.14 -1.18 0.01 -1.26 -5.07 113.70 109.36 3kdd s SER 37 Ca 0.11 -0.21 0.10 0.00 1.31 0.00 0.00 55.95 57.26 3kdd s SER 37 Cb -0.01 -2.09 -0.04 0.00 0.21 0.00 0.00 66.02 64.09 3kdd s SER 37 CO -0.00 -0.12 -0.21 -0.76 0.41 0.00 0.00 173.24 172.56 3kdd s LEU 38 N 1.72 2.55 0.62 2.44 1.43 -1.26 -4.97 118.68 121.21 3kdd s LEU 38 Ca 0.06 -0.69 -0.12 0.00 -1.03 0.00 0.00 54.13 52.35 3kdd s LEU 38 Cb -0.16 -1.37 -0.03 0.00 0.03 0.00 0.00 46.19 44.65 3kdd s LEU 38 CO 0.09 0.16 1.03 -2.16 0.23 0.00 0.00 176.35 175.71 3kdd s PRO 39 N -2.31 3.45 0.22 1.29 0.04 -1.26 -4.96 135.00 131.47 3kdd s PRO 39 Ca 0.18 0.86 0.00 0.00 0.04 0.00 0.00 61.00 62.08 3kdd s PRO 39 Cb -0.10 -2.06 0.00 0.00 0.04 0.00 0.00 34.50 32.38 3kdd s PRO 39 CO 0.09 -0.69 0.00 0.41 0.04 0.00 0.00 177.00 176.85 3kdd n GLY 40 N -2.27 -2.61 3.88 0.56 0.00 -1.26 -4.95 105.19 98.53 3kdd n GLY 40 Ca 0.07 -1.85 -0.31 0.00 0.00 0.00 0.00 46.02 43.93 3kdd n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kdd s ARG 41 N -0.44 3.78 0.20 1.61 0.52 -1.26 -5.10 118.95 118.26 3kdd s ARG 41 Ca 0.00 0.32 0.09 0.00 -0.52 0.00 0.00 55.73 55.62 3kdd s ARG 41 Cb 0.00 -2.54 -0.05 0.00 0.52 0.00 0.00 34.95 32.88 3kdd s ARG 41 CO 0.00 0.17 -0.17 1.67 0.02 0.00 0.00 175.30 176.99 3kdd s TRP 42 N -2.06 1.88 0.20 -0.53 1.48 -1.26 -4.66 118.94 113.99 3kdd s TRP 42 Ca 0.49 -0.48 0.07 0.00 -1.06 0.00 0.00 56.10 55.12 3kdd s TRP 42 Cb -0.11 -0.89 -0.05 0.00 -1.16 0.00 0.00 33.47 31.27 3kdd s TRP 42 CO 0.25 0.42 -0.12 -1.59 -4.06 0.00 0.00 176.95 171.85 3kdd s LYS 43 N -3.23 1.30 0.44 3.25 -2.85 -0.96 -4.90 119.74 112.78 3kdd s LYS 43 Ca 0.21 -1.59 -0.21 0.00 -1.00 0.00 0.00 55.97 53.38 3kdd s LYS 43 Cb -0.04 -1.01 -0.10 0.00 -2.06 0.00 0.00 37.83 34.62 3kdd s LYS 43 CO 0.08 0.14 0.97 -1.25 0.10 0.00 0.00 175.35 175.39 3kdd s PRO 44 N -3.68 4.15 -0.01 1.78 0.04 -1.26 -0.78 135.00 135.23 3kdd s PRO 44 Ca 0.22 1.20 -0.16 0.00 0.04 0.00 0.00 61.00 62.30 3kdd s PRO 44 Cb 0.01 -2.20 0.03 0.00 0.04 0.00 0.00 34.50 32.37 3kdd s PRO 44 CO 0.06 -0.11 0.34 0.21 0.04 0.00 0.00 177.00 177.54 3kdd s LYS 45 N -3.11 0.71 -0.17 4.56 2.20 -0.91 -4.83 119.74 118.18 3kdd s LYS 45 Ca 0.62 -0.17 -0.00 0.00 -0.36 0.00 0.00 55.97 56.06 3kdd s LYS 45 Cb -0.12 0.32 0.00 0.00 -1.51 0.00 0.00 37.83 36.52 3kdd s LYS 45 CO 0.16 -0.20 -0.14 -1.64 -0.36 0.00 0.00 175.35 173.17 3kdd s MET 46 N -1.37 3.20 -0.04 4.03 -1.94 -1.26 -0.98 119.30 120.94 3kdd s MET 46 Ca -0.13 -0.74 0.06 0.00 -1.71 0.00 0.00 55.69 53.17 3kdd s MET 46 Cb -0.05 -2.69 -0.02 0.00 2.01 0.00 0.00 34.83 34.08 3kdd s MET 46 CO 0.04 -0.08 -0.22 0.96 -0.01 0.00 0.00 175.02 175.72 3kdd s ILE 47 N 1.06 2.41 -0.05 2.53 -4.36 -0.73 -4.97 121.20 117.08 3kdd s ILE 47 Ca -0.01 -0.96 0.04 0.00 -0.26 0.00 0.00 60.65 59.47 3kdd s ILE 47 Cb -0.15 -1.89 -0.02 0.00 1.25 0.00 0.00 42.46 41.65 3kdd s ILE 47 CO -0.04 0.58 -0.18 -0.83 0.24 0.00 0.00 174.94 174.71 3kdd s GLY 48 N -0.51 1.44 0.00 6.27 0.00 -1.26 -1.38 107.32 111.87 3kdd s GLY 48 Ca 0.07 -1.01 0.00 0.00 0.00 0.00 0.00 44.72 43.78 3kdd s GLY 48 CO 0.01 -0.72 0.00 0.61 0.00 0.00 0.00 173.10 173.00 3kdd n GLY 49 N 2.57 4.58 3.75 0.20 0.00 -0.18 -5.01 105.19 111.10 3kdd n GLY 49 Ca -0.17 -1.24 -0.41 0.00 0.00 0.00 0.00 46.02 44.20 3kdd n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kdd s ILE 50 N -1.55 2.12 0.00 -0.61 1.09 -1.26 -2.43 121.20 118.55 3kdd s ILE 50 Ca 0.00 0.10 0.00 0.00 -1.10 0.00 0.00 60.65 59.65 3kdd s ILE 50 Cb 0.00 -3.06 0.00 0.00 -1.06 0.00 0.00 42.46 38.34 3kdd s ILE 50 CO 0.00 0.02 0.00 0.61 -0.10 0.00 0.00 174.94 175.47 3kdd n GLY 51 N 2.12 3.22 0.00 6.18 0.00 -1.26 -4.93 105.19 110.52 3kdd n GLY 51 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.10 3kdd n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kdd n GLY 52 N -1.62 0.44 3.47 -0.02 0.00 -1.02 -5.09 105.19 101.35 3kdd n GLY 52 Ca 0.00 -1.79 -0.30 0.00 0.00 0.00 0.00 46.02 43.92 3kdd n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3kdd s PHE 53 N -1.90 2.56 0.10 1.61 0.40 -1.26 -1.01 117.98 118.48 3kdd s PHE 53 Ca 0.00 -0.25 0.07 0.00 -0.60 0.00 0.00 56.93 56.15 3kdd s PHE 53 Cb 0.00 -1.42 -0.03 0.00 0.51 0.00 0.00 43.02 42.07 3kdd s PHE 53 CO 0.00 0.31 -0.18 0.96 0.70 0.00 0.00 175.22 177.01 3kdd s ILE 54 N -1.01 1.52 0.01 0.64 -4.36 -0.48 -4.98 121.20 112.54 3kdd s ILE 54 Ca 0.16 -1.55 -0.22 0.00 -0.26 0.00 0.00 60.65 58.79 3kdd s ILE 54 Cb -0.11 -1.46 -0.05 0.00 1.25 0.00 0.00 42.46 42.09 3kdd s ILE 54 CO 0.07 -0.18 0.64 -0.54 0.24 0.00 0.00 174.94 175.18 3kdd s LYS 55 N -2.06 4.36 0.19 0.37 1.02 -1.26 -1.78 119.74 120.59 3kdd s LYS 55 Ca 0.06 0.82 0.02 0.00 0.02 0.00 0.00 55.97 56.89 3kdd s LYS 55 Cb -0.09 -3.34 -0.05 0.00 -0.52 0.00 0.00 37.83 33.83 3kdd s LYS 55 CO 0.04 0.35 0.02 0.14 -0.92 0.00 0.00 175.35 174.98 3kdd s VAL 56 N -0.18 0.69 -0.22 3.17 -7.23 -0.15 -4.53 120.40 111.95 3kdd s VAL 56 Ca 0.33 -1.99 -0.09 0.00 -1.81 0.00 0.00 61.98 58.42 3kdd s VAL 56 Cb -0.19 -2.21 -0.04 0.00 0.56 0.00 0.00 36.38 34.49 3kdd s VAL 56 CO 0.19 -0.39 0.11 -0.13 -0.31 0.00 0.00 175.10 174.57 3kdd s ARG 57 N -3.93 4.00 -0.32 4.82 0.52 0.42 -2.13 118.95 122.32 3kdd s ARG 57 Ca 0.26 -0.32 -0.14 0.00 -0.52 0.00 0.00 55.73 55.01 3kdd s ARG 57 Cb 0.06 -3.40 -0.02 0.00 0.52 0.00 0.00 34.95 32.12 3kdd s ARG 57 CO 0.06 0.12 0.33 -1.14 0.02 0.00 0.00 175.30 174.69 3kdd s GLN 58 N 0.85 3.68 -0.15 3.54 0.74 0.04 -0.65 119.66 127.71 3kdd s GLN 58 Ca 0.06 -0.34 -0.04 0.00 0.05 0.00 0.00 55.36 55.08 3kdd s GLN 58 Cb -0.13 -3.76 -0.03 0.00 1.10 0.00 0.00 33.01 30.18 3kdd s GLN 58 CO 0.03 -0.44 0.00 0.71 -0.55 0.00 0.00 175.29 175.04 3kdd s TYR 59 N 1.97 3.13 0.12 1.67 1.51 -0.25 -2.26 117.35 123.24 3kdd s TYR 59 Ca 0.11 -0.06 0.03 0.00 -1.01 0.00 0.00 57.07 56.14 3kdd s TYR 59 Cb -0.16 -1.95 -0.04 0.00 -0.11 0.00 0.00 41.96 39.70 3kdd s TYR 59 CO 0.11 0.15 0.18 -0.51 -1.11 0.00 0.00 175.55 174.37 3kdd s ASP 60 N 0.04 5.94 -1.25 2.29 1.01 -1.26 -0.89 116.67 122.56 3kdd s ASP 60 Ca 0.02 0.07 -0.04 0.00 0.71 0.00 0.00 52.55 53.31 3kdd s ASP 60 Cb -0.13 -1.70 0.00 0.00 1.01 0.00 0.00 42.92 42.11 3kdd s ASP 60 CO 0.02 0.11 1.07 1.67 0.21 0.00 0.00 175.17 178.25 3kdd n GLN 61 N -0.08 -7.14 -3.48 8.23 7.27 -1.08 -4.91 117.38 116.19 3kdd n GLN 61 Ca -0.07 0.82 -0.37 0.00 0.07 0.00 0.00 57.00 57.45 3kdd n GLN 61 Cb 0.53 -5.80 -0.07 0.00 2.41 0.00 0.00 30.24 27.31 3kdd n GLN 61 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 3kdd s ILE 62 N -3.33 5.25 0.08 1.69 -1.09 0.49 -4.68 121.20 119.61 3kdd s ILE 62 Ca 0.28 0.68 -0.31 0.00 -2.23 0.00 0.00 60.65 59.08 3kdd s ILE 62 Cb -0.12 -3.69 -0.06 0.00 -1.58 0.00 0.00 42.46 37.00 3kdd s ILE 62 CO 0.71 0.39 1.26 -0.63 -1.23 0.00 0.00 174.94 175.45 3kdd s ILE 63 N 0.34 3.78 -0.16 2.92 1.01 -1.26 -1.38 121.20 126.45 3kdd s ILE 63 Ca 0.20 1.28 -0.13 0.00 0.00 0.00 0.00 60.65 62.00 3kdd s ILE 63 Cb -0.14 -3.82 0.04 0.00 0.01 0.00 0.00 42.46 38.56 3kdd s ILE 63 CO 0.07 0.10 0.40 -0.51 0.00 0.00 0.00 174.94 175.00 3kdd s ILE 64 N 1.06 -0.01 -0.13 2.92 2.07 -0.28 -4.55 121.20 122.28 3kdd s ILE 64 Ca 0.61 0.02 -0.01 0.00 -1.41 0.00 0.00 60.65 59.86 3kdd s ILE 64 Cb -0.32 -0.58 -0.02 0.00 0.13 0.00 0.00 42.46 41.68 3kdd s ILE 64 CO 0.30 0.01 -0.11 -0.70 -1.91 0.00 0.00 174.94 172.52 3kdd s GLU 65 N 0.50 3.40 -0.19 3.50 2.12 -0.37 -0.07 118.70 127.59 3kdd s GLU 65 Ca -0.02 -0.66 0.01 0.00 0.36 0.00 0.00 54.97 54.66 3kdd s GLU 65 Cb -0.04 -2.67 0.04 0.00 0.26 0.00 0.00 34.13 31.72 3kdd s GLU 65 CO -0.03 0.24 -0.12 0.42 -0.54 0.00 0.00 175.26 175.24 3kdd s ILE 66 N 0.30 1.67 -1.27 -3.70 1.01 0.18 -0.11 121.20 119.27 3kdd s ILE 66 Ca -0.09 -0.94 -0.06 0.00 0.00 0.00 0.00 60.65 59.56 3kdd s ILE 66 Cb -0.15 -1.69 0.04 0.00 0.01 0.00 0.00 42.46 40.66 3kdd s ILE 66 CO 0.05 0.25 0.37 0.00 0.00 0.00 0.00 174.94 175.61 3kdd n GLY 68 N -1.13 1.90 3.69 0.00 0.00 -1.26 -5.03 105.19 103.35 3kdd n GLY 68 Ca -0.07 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.56 3kdd n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3kdd s HIS 69 N -2.79 3.45 -0.11 1.61 4.02 0.38 -5.04 115.29 116.81 3kdd s HIS 69 Ca 0.00 0.93 -0.27 0.00 1.02 0.00 0.00 55.06 56.74 3kdd s HIS 69 Cb 0.00 -2.68 -0.02 0.00 -1.02 0.00 0.00 32.58 28.85 3kdd s HIS 69 CO 0.00 0.00 0.86 0.15 1.02 0.00 0.00 174.74 176.78 3kdd s LYS 70 N 1.22 4.39 0.18 1.40 1.02 -1.26 -0.65 119.74 126.05 3kdd s LYS 70 Ca 0.28 1.13 0.07 0.00 0.02 0.00 0.00 55.97 57.47 3kdd s LYS 70 Cb -0.16 -3.52 -0.05 0.00 -0.52 0.00 0.00 37.83 33.58 3kdd s LYS 70 CO 0.11 -0.20 -0.13 0.00 -0.92 0.00 0.00 175.35 174.22 3kdd s ALA 71 N 1.66 1.80 -0.12 5.17 0.00 0.90 -4.90 121.76 126.27 3kdd s ALA 71 Ca 0.42 -1.59 -0.04 0.00 0.00 0.00 0.00 51.96 50.76 3kdd s ALA 71 Cb -0.18 -0.04 0.05 0.00 0.00 0.00 0.00 23.12 22.95 3kdd s ALA 71 CO 0.17 0.01 0.09 0.42 0.00 0.00 0.00 175.76 176.45 3kdd s ILE 72 N -3.07 -0.13 0.00 0.00 1.01 -1.26 -1.12 121.20 116.63 3kdd s ILE 72 Ca 0.20 0.10 0.00 0.00 0.00 0.00 0.00 60.65 60.95 3kdd s ILE 72 Cb 0.00 -0.40 0.00 0.00 0.01 0.00 0.00 42.46 42.07 3kdd s ILE 72 CO 0.04 -0.07 0.00 0.61 0.00 0.00 0.00 174.94 175.52 3kdd n GLY 73 N 5.29 1.47 3.71 6.18 0.00 -0.48 -4.77 105.19 116.60 3kdd n GLY 73 Ca -0.05 -0.72 -0.41 0.00 0.00 0.00 0.00 46.02 44.84 3kdd n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kdd s THR 74 N -2.40 4.93 -0.08 2.61 2.01 -1.26 -0.38 115.64 121.07 3kdd s THR 74 Ca 0.00 1.82 0.02 0.00 0.31 0.00 0.00 61.69 63.84 3kdd s THR 74 Cb 0.00 -4.21 0.02 0.00 0.01 0.00 0.00 72.50 68.31 3kdd s THR 74 CO 0.00 0.20 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.33 3kdd s VAL 75 N 0.90 1.07 -0.01 3.82 1.01 -0.07 -4.48 120.40 122.63 3kdd s VAL 75 Ca 0.46 -0.41 -0.10 0.00 0.00 0.00 0.00 61.98 61.94 3kdd s VAL 75 Cb -0.20 -1.01 -0.05 0.00 0.00 0.00 0.00 36.38 35.12 3kdd s VAL 75 CO 0.24 0.35 0.30 -0.76 0.00 0.00 0.00 175.10 175.23 3kdd s LEU 76 N 0.93 4.40 -0.10 3.92 1.43 0.80 -1.09 118.68 128.99 3kdd s LEU 76 Ca -0.10 0.69 0.02 0.00 -1.03 0.00 0.00 54.13 53.72 3kdd s LEU 76 Cb -0.15 -2.56 0.01 0.00 0.03 0.00 0.00 46.19 43.53 3kdd s LEU 76 CO 0.01 0.30 -0.16 -0.69 0.23 0.00 0.00 176.35 176.03 3kdd s VAL 77 N -1.19 1.51 -1.37 -1.59 1.01 0.17 -0.29 120.40 118.66 3kdd s VAL 77 Ca 0.24 -0.67 0.00 0.00 0.00 0.00 0.00 61.98 61.55 3kdd s VAL 77 Cb -0.14 -1.36 0.00 0.00 0.00 0.00 0.00 36.38 34.88 3kdd s VAL 77 CO 0.13 0.44 0.00 0.61 0.00 0.00 0.00 175.10 176.28 3kdd n GLY 78 N 3.97 -0.91 2.24 4.51 0.00 -0.73 -0.44 105.19 113.83 3kdd n GLY 78 Ca -0.20 -0.83 -0.24 0.00 0.00 0.00 0.00 46.02 44.75 3kdd n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3kdd n PRO 79 N 0.00 2.65 -2.74 1.61 -0.04 -1.26 -3.79 135.00 131.42 3kdd n PRO 79 Ca 0.00 -1.52 -0.40 0.00 -0.04 0.00 0.00 63.50 61.54 3kdd n PRO 79 Cb 0.00 -2.38 -0.06 0.00 -0.04 0.00 0.00 33.50 31.02 3kdd n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 3kdd s THR 80 N 1.91 4.08 0.44 0.52 -1.32 -1.26 -4.97 115.64 115.05 3kdd s THR 80 Ca 0.62 2.07 0.11 0.00 -1.21 0.00 0.00 61.69 63.28 3kdd s THR 80 Cb 0.22 -4.32 0.23 0.00 -1.51 0.00 0.00 72.50 67.12 3kdd s THR 80 CO -0.03 0.49 2.04 -0.65 -2.21 0.00 0.00 174.62 174.26 3kdd h PRO 81 N 4.23 0.23 -3.68 7.08 0.11 -1.98 -3.44 132.00 134.55 3kdd h PRO 81 Ca -0.45 -0.03 -0.16 0.00 0.11 0.00 0.00 66.00 65.47 3kdd h PRO 81 Cb 1.20 -0.05 -0.22 0.00 0.11 0.00 0.00 31.00 32.05 3kdd h PRO 81 CO 0.68 0.23 -0.58 0.14 -0.21 0.00 0.00 178.00 178.26 3kdd s VAL 82 N -5.07 0.08 0.09 3.15 -7.23 -1.26 -5.11 120.40 105.05 3kdd s VAL 82 Ca -0.06 -0.69 -0.31 0.00 -1.81 0.00 0.00 61.98 59.12 3kdd s VAL 82 Cb 0.17 -0.33 -0.09 0.00 0.56 0.00 0.00 36.38 36.68 3kdd s VAL 82 CO 0.71 -0.38 1.75 0.20 -0.31 0.00 0.00 175.10 177.07 3kdd s ASN 83 N -1.24 6.51 -0.04 4.85 0.01 -1.26 -4.83 114.94 118.94 3kdd s ASN 83 Ca -0.13 2.62 0.04 0.00 -0.71 0.00 0.00 52.86 54.67 3kdd s ASN 83 Cb -0.08 -2.56 -0.00 0.00 0.41 0.00 0.00 41.25 39.02 3kdd s ASN 83 CO 0.00 -0.95 -0.16 0.27 -1.51 0.00 0.00 177.10 174.76 3kdd s ILE 84 N 2.79 1.32 -0.36 0.60 -4.36 0.04 -0.40 121.20 120.85 3kdd s ILE 84 Ca 0.78 -0.66 -0.15 0.00 -0.26 0.00 0.00 60.65 60.36 3kdd s ILE 84 Cb -0.43 -1.14 -0.01 0.00 1.25 0.00 0.00 42.46 42.14 3kdd s ILE 84 CO 0.34 0.38 0.32 -0.63 0.24 0.00 0.00 174.94 175.60 3kdd s ILE 85 N 0.02 5.21 0.30 8.37 -1.09 0.28 -1.55 121.20 132.75 3kdd s ILE 85 Ca -0.03 -0.15 0.04 0.00 -2.23 0.00 0.00 60.65 58.29 3kdd s ILE 85 Cb -0.11 -3.82 0.05 0.00 -1.58 0.00 0.00 42.46 37.00 3kdd s ILE 85 CO 0.02 -0.12 0.42 0.61 -1.23 0.00 0.00 174.94 174.63 3kdd n GLY 86 N 5.04 1.82 0.27 6.18 0.00 -1.18 -0.91 105.19 116.42 3kdd n GLY 86 Ca -0.10 -2.16 0.07 0.00 0.00 0.00 0.00 46.02 43.83 3kdd n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3kdd h ARG 87 N 0.00 0.13 -0.92 1.61 3.08 -0.24 -0.93 114.38 117.10 3kdd h ARG 87 Ca -0.14 -0.01 0.14 0.00 0.07 0.00 0.00 59.98 60.04 3kdd h ARG 87 Cb 0.64 -0.03 -0.07 0.00 0.08 0.00 0.00 29.97 30.58 3kdd h ARG 87 CO 0.20 0.08 0.59 -2.95 -1.07 0.00 0.00 179.97 176.82 3kdd h ASN 88 N 0.13 0.74 0.06 7.04 -1.07 -1.68 -1.61 115.58 119.19 3kdd h ASN 88 Ca 0.04 0.04 -0.32 0.00 0.07 0.00 0.00 56.30 56.13 3kdd h ASN 88 Cb -0.01 -0.10 -0.06 0.00 -2.07 0.00 0.00 38.32 36.08 3kdd h ASN 88 CO -0.01 0.38 -2.27 0.18 0.07 0.00 0.00 177.43 175.79 3kdd n LEU 89 N -4.58 0.09 -0.35 6.14 4.77 -0.76 -3.91 117.00 118.40 3kdd n LEU 89 Ca 0.18 0.04 0.04 0.00 -0.03 0.00 0.00 56.01 56.24 3kdd n LEU 89 Cb 0.43 0.41 0.19 0.00 -2.33 0.00 0.00 43.42 42.12 3kdd n LEU 89 CO 0.29 0.43 1.23 -0.07 -1.33 0.00 0.00 177.39 177.93 3kdd h LEU 90 N 0.00 0.93 -0.85 2.23 3.38 -0.97 -1.48 115.31 118.54 3kdd h LEU 90 Ca -0.46 0.03 -0.10 0.00 0.09 0.00 0.00 57.88 57.44 3kdd h LEU 90 Cb 2.08 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 42.65 3kdd h LEU 90 CO 0.03 0.55 -0.22 0.71 0.09 0.00 0.00 178.44 179.61 3kdd h THR 91 N 1.04 1.26 -0.24 0.22 1.35 -1.48 0.75 112.91 115.82 3kdd h THR 91 Ca 0.44 -1.27 -0.04 0.00 -0.55 0.00 0.00 66.41 64.99 3kdd h THR 91 Cb 0.29 1.26 -0.01 0.00 -1.73 0.00 0.00 68.15 67.96 3kdd h THR 91 CO -0.21 0.41 -0.05 1.56 -0.25 0.00 0.00 175.52 176.98 3kdd h GLN 92 N 0.54 0.36 -0.18 4.72 4.20 -1.42 -2.30 115.11 121.03 3kdd h GLN 92 Ca 0.08 -0.07 0.00 0.00 0.06 0.00 0.00 58.65 58.72 3kdd h GLN 92 Cb 0.67 -0.05 0.00 0.00 0.30 0.00 0.00 27.48 28.40 3kdd h GLN 92 CO 0.05 0.43 0.00 0.44 -0.67 0.00 0.00 178.83 179.08 3kdd n ILE 93 N -4.30 0.22 -2.36 2.54 -5.35 -0.77 -4.94 119.36 104.41 3kdd n ILE 93 Ca 0.00 -0.42 -0.07 0.00 -0.27 0.00 0.00 62.75 62.00 3kdd n ILE 93 Cb 0.24 0.58 0.01 0.00 -1.74 0.00 0.00 39.64 38.73 3kdd n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3kdd n GLY 94 N 1.22 0.23 3.74 3.28 0.00 -0.87 -5.02 105.19 107.79 3kdd n GLY 94 Ca 0.17 -0.54 -0.40 0.00 0.00 0.00 0.00 46.02 45.24 3kdd n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kdd s THR 96 N -0.19 1.11 -0.04 0.00 -4.23 -1.26 -4.63 115.64 106.39 3kdd s THR 96 Ca 0.40 -2.03 -0.15 0.00 -1.18 0.00 0.00 61.69 58.73 3kdd s THR 96 Cb -0.22 -1.81 -0.05 0.00 1.34 0.00 0.00 72.50 71.76 3kdd s THR 96 CO 0.25 -0.75 0.41 -0.76 -0.54 0.00 0.00 174.62 173.23 3kdd s LEU 97 N -3.12 4.41 -0.02 4.79 1.43 -1.26 -5.10 118.68 119.81 3kdd s LEU 97 Ca 0.16 0.88 0.01 0.00 -1.03 0.00 0.00 54.13 54.15 3kdd s LEU 97 Cb 0.03 -2.58 0.01 0.00 0.03 0.00 0.00 46.19 43.68 3kdd s LEU 97 CO -0.00 0.24 -0.04 0.20 0.23 0.00 0.00 176.35 176.98 3kdd s ASN 98 N -0.56 0.64 0.00 2.29 -0.87 -1.26 -5.29 114.94 109.89 3kdd s ASN 98 Ca 0.23 -0.09 0.00 0.00 -1.57 0.00 0.00 52.86 51.43 3kdd s ASN 98 Cb -0.16 -0.19 0.00 0.00 -0.02 0.00 0.00 41.25 40.88 3kdd s ASN 98 CO 0.12 0.00 0.00 2.22 -2.57 0.00 0.00 177.10 176.87