#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3djk s GLN 2 N 0.00 3.43 -0.35 0.54 0.74 -1.26 -5.07 119.66 117.68 3djk s GLN 2 Ca 0.00 -0.66 -0.10 0.00 0.05 0.00 0.00 55.36 54.64 3djk s GLN 2 Cb 0.00 -3.59 0.02 0.00 1.10 0.00 0.00 33.01 30.54 3djk s GLN 2 CO 0.00 -0.38 0.19 0.42 -0.55 0.00 0.00 175.29 174.96 3djk s ILE 3 N 1.64 4.58 0.82 -2.34 1.01 -1.26 -5.09 121.20 120.56 3djk s ILE 3 Ca 0.05 -0.71 -0.12 0.00 0.00 0.00 0.00 60.65 59.87 3djk s ILE 3 Cb -0.17 -3.48 0.09 0.00 0.01 0.00 0.00 42.46 38.91 3djk s ILE 3 CO 0.07 -0.13 1.17 0.42 0.00 0.00 0.00 174.94 176.47 3djk s THR 4 N 1.57 2.06 -0.15 2.92 -4.23 -1.26 -5.00 115.64 111.55 3djk s THR 4 Ca 0.03 0.02 0.18 0.00 -1.18 0.00 0.00 61.69 60.74 3djk s THR 4 Cb -0.18 -2.97 0.40 0.00 1.34 0.00 0.00 72.50 71.08 3djk s THR 4 CO 0.06 -0.02 1.27 0.18 -0.54 0.00 0.00 174.62 175.57 3djk n LEU 5 N -3.39 3.02 0.26 4.79 4.77 -1.26 -4.46 117.00 120.74 3djk n LEU 5 Ca 0.08 -3.07 0.09 0.00 -0.03 0.00 0.00 56.01 53.08 3djk n LEU 5 Cb 0.61 -0.48 0.68 0.00 -2.33 0.00 0.00 43.42 41.90 3djk n LEU 5 CO 0.57 0.70 1.05 -0.50 -1.33 0.00 0.00 177.39 177.88 3djk h TRP 6 N 0.79 0.00 -2.45 -1.77 -0.00 -2.05 -3.43 115.95 107.03 3djk h TRP 6 Ca 0.00 0.00 -0.52 0.00 -0.00 0.00 0.00 58.89 58.37 3djk h TRP 6 Cb 1.20 0.00 -0.14 0.00 -0.00 0.00 0.00 29.16 30.22 3djk h TRP 6 CO 0.23 0.04 -0.63 -1.59 -0.00 0.00 0.00 178.44 176.48 3djk s LYS 7 N -4.85 1.70 0.31 0.49 -2.85 -1.26 -5.11 119.74 108.17 3djk s LYS 7 Ca -0.05 -1.91 -0.29 0.00 -1.00 0.00 0.00 55.97 52.71 3djk s LYS 7 Cb 0.16 -1.19 -0.12 0.00 -2.06 0.00 0.00 37.83 34.62 3djk s LYS 7 CO 0.64 -0.06 1.51 0.54 0.10 0.00 0.00 175.35 178.09 3djk n ARG 8 N -0.72 2.55 -2.52 1.78 1.74 -1.26 -4.86 116.66 113.37 3djk n ARG 8 Ca -0.04 0.90 -0.43 0.00 -0.77 0.00 0.00 57.85 57.51 3djk n ARG 8 Cb 0.65 -2.64 0.00 0.00 -1.02 0.00 0.00 32.46 29.46 3djk n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 3djk n PRO 9 N 1.53 3.26 -3.32 5.56 -0.04 -1.26 -4.95 135.00 135.77 3djk n PRO 9 Ca 0.07 -3.39 -0.38 0.00 -0.04 0.00 0.00 63.50 59.75 3djk n PRO 9 Cb 0.37 -3.23 -0.06 0.00 -0.04 0.00 0.00 33.50 30.54 3djk n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3djk s LEU 10 N 2.38 4.46 0.14 1.53 1.43 -1.26 -1.07 118.68 126.30 3djk s LEU 10 Ca 0.47 1.11 0.02 0.00 -1.03 0.00 0.00 54.13 54.71 3djk s LEU 10 Cb 0.04 -2.80 -0.04 0.00 0.03 0.00 0.00 46.19 43.42 3djk s LEU 10 CO 0.02 0.22 -0.03 0.68 0.23 0.00 0.00 176.35 177.47 3djk s VAL 11 N -0.71 0.72 0.02 -1.59 -7.23 0.21 -4.95 120.40 106.87 3djk s VAL 11 Ca 0.28 -1.97 -0.23 0.00 -1.81 0.00 0.00 61.98 58.24 3djk s VAL 11 Cb -0.18 -1.94 -0.05 0.00 0.56 0.00 0.00 36.38 34.76 3djk s VAL 11 CO 0.16 -0.64 0.71 -0.89 -0.31 0.00 0.00 175.10 174.13 3djk s THR 12 N -3.62 4.81 0.21 5.32 2.01 -1.26 -0.86 115.64 122.25 3djk s THR 12 Ca 0.19 1.49 0.09 0.00 0.31 0.00 0.00 61.69 63.78 3djk s THR 12 Cb 0.05 -4.05 -0.05 0.00 0.01 0.00 0.00 72.50 68.47 3djk s THR 12 CO 0.01 0.37 -0.18 0.27 -0.69 0.00 0.00 174.62 174.40 3djk s ILE 13 N -0.02 2.00 -0.14 1.82 -4.36 0.25 -0.86 121.20 119.89 3djk s ILE 13 Ca 0.36 -2.14 0.02 0.00 -0.26 0.00 0.00 60.65 58.63 3djk s ILE 13 Cb -0.20 -2.04 0.01 0.00 1.25 0.00 0.00 42.46 41.49 3djk s ILE 13 CO 0.21 -0.40 -0.20 -0.75 0.24 0.00 0.00 174.94 174.03 3djk s LYS 14 N -3.21 2.83 -0.09 0.37 2.20 0.02 -1.13 119.74 120.73 3djk s LYS 14 Ca 0.22 -0.78 -0.05 0.00 -0.36 0.00 0.00 55.97 54.99 3djk s LYS 14 Cb -0.04 -2.35 0.04 0.00 -1.51 0.00 0.00 37.83 33.97 3djk s LYS 14 CO 0.09 -0.07 0.22 -1.50 -0.36 0.00 0.00 175.35 173.73 3djk s ILE 15 N 0.98 -0.04 -1.47 5.43 2.07 -0.40 -1.37 121.20 126.40 3djk s ILE 15 Ca -0.04 0.13 -0.00 0.00 -1.41 0.00 0.00 60.65 59.33 3djk s ILE 15 Cb -0.15 -0.35 0.00 0.00 0.13 0.00 0.00 42.46 42.10 3djk s ILE 15 CO -0.05 0.05 0.03 0.61 -1.91 0.00 0.00 174.94 173.68 3djk n GLY 16 N 4.03 -0.50 2.28 1.50 0.00 -1.26 -0.86 105.19 110.37 3djk n GLY 16 Ca -0.24 0.01 0.00 0.00 0.00 0.00 0.00 46.02 45.79 3djk n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3djk n GLY 17 N -0.95 0.79 3.44 -0.02 0.00 -1.26 -5.03 105.19 102.16 3djk n GLY 17 Ca -0.20 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.49 3djk n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3djk s GLN 18 N -0.12 2.74 -0.01 1.61 -0.21 -0.04 -5.11 119.66 118.51 3djk s GLN 18 Ca 0.00 -0.70 -0.22 0.00 0.02 0.00 0.00 55.36 54.47 3djk s GLN 18 Cb 0.00 -2.44 -0.05 0.00 1.00 0.00 0.00 33.01 31.52 3djk s GLN 18 CO 0.00 0.51 0.64 -0.51 -2.12 0.00 0.00 175.29 173.81 3djk s LEU 19 N -0.43 4.40 0.06 2.90 1.43 -1.26 -1.27 118.68 124.51 3djk s LEU 19 Ca 0.05 1.20 -0.04 0.00 -1.03 0.00 0.00 54.13 54.32 3djk s LEU 19 Cb -0.12 -2.99 -0.02 0.00 0.03 0.00 0.00 46.19 43.08 3djk s LEU 19 CO 0.02 0.05 0.05 -0.54 0.23 0.00 0.00 176.35 176.16 3djk s LYS 20 N 0.03 0.66 -0.09 1.70 1.02 -0.28 -5.00 119.74 117.78 3djk s LYS 20 Ca 0.33 -1.06 -0.11 0.00 0.02 0.00 0.00 55.97 55.16 3djk s LYS 20 Cb -0.18 0.25 -0.05 0.00 -0.52 0.00 0.00 37.83 37.32 3djk s LYS 20 CO 0.18 -0.16 0.25 -1.83 -0.92 0.00 0.00 175.35 172.87 3djk s GLU 21 N -3.62 3.72 0.05 1.68 -1.05 -1.26 -0.58 118.70 117.64 3djk s GLU 21 Ca 0.04 0.08 -0.07 0.00 -0.15 0.00 0.00 54.97 54.87 3djk s GLU 21 Cb 0.05 -3.24 -0.01 0.00 -0.44 0.00 0.00 34.13 30.50 3djk s GLU 21 CO -0.09 0.67 0.12 0.00 0.95 0.00 0.00 175.26 176.91 3djk s ALA 22 N -0.83 -0.11 -0.17 -0.84 0.00 -0.04 -4.47 121.76 115.31 3djk s ALA 22 Ca 0.18 -0.55 -0.25 0.00 0.00 0.00 0.00 51.96 51.34 3djk s ALA 22 Cb -0.14 0.29 -0.02 0.00 0.00 0.00 0.00 23.12 23.26 3djk s ALA 22 CO 0.07 -0.36 0.81 -0.51 0.00 0.00 0.00 175.76 175.77 3djk s LEU 23 N -2.29 4.18 -0.67 0.00 1.43 -0.00 -0.62 118.68 120.70 3djk s LEU 23 Ca -0.03 1.15 -0.27 0.00 -1.03 0.00 0.00 54.13 53.95 3djk s LEU 23 Cb 0.00 -3.20 0.02 0.00 0.03 0.00 0.00 46.19 43.05 3djk s LEU 23 CO -0.06 -0.38 1.36 -0.76 0.23 0.00 0.00 176.35 176.74 3djk s LEU 24 N 2.07 3.25 -0.39 1.79 1.43 -0.23 -0.76 118.68 125.84 3djk s LEU 24 Ca 0.37 -0.16 0.01 0.00 -1.03 0.00 0.00 54.13 53.32 3djk s LEU 24 Cb -0.17 -2.72 0.11 0.00 0.03 0.00 0.00 46.19 43.45 3djk s LEU 24 CO 0.12 -1.83 0.13 -0.62 0.23 0.00 0.00 176.35 174.38 3djk s ASP 25 N 4.26 4.94 0.58 2.29 -1.08 -0.27 -4.83 116.67 122.56 3djk s ASP 25 Ca 0.43 -2.19 0.37 0.00 -0.52 0.00 0.00 52.55 50.64 3djk s ASP 25 Cb -0.09 -1.71 1.74 0.00 -1.46 0.00 0.00 42.92 41.40 3djk s ASP 25 CO 0.19 -0.43 2.12 0.71 0.52 0.00 0.00 175.17 178.27 3djk h THR 26 N 6.40 0.00 -0.00 1.71 1.35 -1.93 -2.41 112.91 118.02 3djk h THR 26 Ca -0.07 -0.31 0.00 0.00 -0.55 0.00 0.00 66.41 65.47 3djk h THR 26 Cb 1.02 1.30 0.00 0.00 -1.73 0.00 0.00 68.15 68.74 3djk h THR 26 CO 0.60 0.00 -0.10 0.61 -0.25 0.00 0.00 175.52 176.38 3djk n GLY 27 N -0.39 -0.85 3.59 5.82 0.00 -1.26 -4.81 105.19 107.30 3djk n GLY 27 Ca -0.01 -0.28 -0.37 0.00 0.00 0.00 0.00 46.02 45.36 3djk n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3djk s ALA 28 N -2.40 3.50 0.19 4.61 0.00 -0.91 -4.98 121.76 121.78 3djk s ALA 28 Ca 0.31 -1.02 -0.09 0.00 0.00 0.00 0.00 51.96 51.16 3djk s ALA 28 Cb 0.20 -2.36 0.10 0.00 0.00 0.00 0.00 23.12 21.06 3djk s ALA 28 CO 0.46 -0.41 1.69 -0.44 0.00 0.00 0.00 175.76 177.06 3djk h ASP 29 N 8.04 1.08 -2.43 0.00 3.32 -1.87 0.10 116.42 124.67 3djk h ASP 29 Ca -0.36 -0.26 -0.58 0.00 0.02 0.00 0.00 57.03 55.85 3djk h ASP 29 Cb 1.18 -0.29 -0.14 0.00 0.22 0.00 0.00 39.33 40.30 3djk h ASP 29 CO 0.59 1.07 -0.76 -1.81 -1.72 0.00 0.00 179.24 176.61 3djk s ASP 30 N -6.50 3.38 -0.05 6.45 1.01 -1.26 -2.54 116.67 117.17 3djk s ASP 30 Ca -0.12 -1.02 -0.23 0.00 0.71 0.00 0.00 52.55 51.88 3djk s ASP 30 Cb 0.14 -0.27 -0.04 0.00 1.01 0.00 0.00 42.92 43.77 3djk s ASP 30 CO 0.85 0.00 0.70 -0.89 0.21 0.00 0.00 175.17 176.05 3djk s THR 31 N -2.58 4.99 -0.09 -1.27 2.01 -1.26 -3.70 115.64 113.75 3djk s THR 31 Ca 0.28 1.46 -0.00 0.00 0.31 0.00 0.00 61.69 63.74 3djk s THR 31 Cb -0.04 -4.04 0.02 0.00 0.01 0.00 0.00 72.50 68.45 3djk s THR 31 CO 0.13 0.28 -0.05 -0.69 -0.69 0.00 0.00 174.62 173.60 3djk s VAL 32 N 0.60 0.75 0.04 3.82 1.01 -0.27 -0.97 120.40 125.38 3djk s VAL 32 Ca 0.37 -0.14 0.09 0.00 0.00 0.00 0.00 61.98 62.30 3djk s VAL 32 Cb -0.18 -0.81 -0.03 0.00 0.00 0.00 0.00 36.38 35.36 3djk s VAL 32 CO 0.19 0.31 -0.26 -0.63 0.00 0.00 0.00 175.10 174.71 3djk s ILE 33 N 1.61 2.14 0.94 2.22 -1.09 0.30 -0.57 121.20 126.75 3djk s ILE 33 Ca 0.01 -1.38 -0.10 0.00 -2.23 0.00 0.00 60.65 56.95 3djk s ILE 33 Cb -0.13 -1.83 0.15 0.00 -1.58 0.00 0.00 42.46 39.07 3djk s ILE 33 CO -0.05 0.38 1.07 -1.84 -1.23 0.00 0.00 174.94 173.26 3djk n GLU 34 N 1.80 -0.59 -1.65 2.79 0.28 -1.26 -1.59 120.64 120.42 3djk n GLU 34 Ca -0.17 -0.11 -0.47 0.00 -0.16 0.00 0.00 57.16 56.25 3djk n GLU 34 Cb 0.52 -2.32 -0.04 0.00 1.43 0.00 0.00 31.44 31.03 3djk n GLU 34 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 3djk n GLU 35 N -4.07 1.92 -3.49 3.44 -0.58 -1.20 -4.57 120.64 112.09 3djk n GLU 35 Ca 0.11 0.69 -0.10 0.00 -0.42 0.00 0.00 57.16 57.44 3djk n GLU 35 Cb 0.52 -2.42 -0.02 0.00 -0.57 0.00 0.00 31.44 28.95 3djk n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3djk s MET 36 N 0.69 1.20 0.17 3.49 0.23 -1.26 -5.03 119.30 118.78 3djk s MET 36 Ca 0.79 -0.47 -0.23 0.00 -1.03 0.00 0.00 55.69 54.75 3djk s MET 36 Cb -0.74 0.53 -0.08 0.00 -1.53 0.00 0.00 34.83 33.02 3djk s MET 36 CO 0.41 -0.53 0.72 -1.12 -2.03 0.00 0.00 175.02 172.47 3djk s SER 37 N -2.70 7.23 0.06 -1.18 0.01 -1.26 -5.02 113.70 110.84 3djk s SER 37 Ca 0.03 1.51 0.03 0.00 1.31 0.00 0.00 55.95 58.84 3djk s SER 37 Cb -0.01 -2.45 -0.03 0.00 0.21 0.00 0.00 66.02 63.74 3djk s SER 37 CO -0.10 0.17 -0.10 -0.76 0.41 0.00 0.00 173.24 172.86 3djk s LEU 38 N -1.39 2.28 0.65 2.44 1.43 -1.26 -4.93 118.68 117.91 3djk s LEU 38 Ca 0.37 -0.61 -0.11 0.00 -1.03 0.00 0.00 54.13 52.75 3djk s LEU 38 Cb -0.21 -0.29 -0.02 0.00 0.03 0.00 0.00 46.19 45.70 3djk s LEU 38 CO 0.23 -0.17 1.05 -2.16 0.23 0.00 0.00 176.35 175.53 3djk s PRO 39 N -1.81 3.31 0.33 1.29 0.05 -1.26 -4.95 135.00 131.97 3djk s PRO 39 Ca -0.05 0.69 0.00 0.00 0.05 0.00 0.00 61.00 61.69 3djk s PRO 39 Cb -0.09 -2.05 0.00 0.00 0.05 0.00 0.00 34.50 32.41 3djk s PRO 39 CO 0.01 -0.76 0.00 0.41 0.05 0.00 0.00 177.00 176.71 3djk n GLY 40 N -2.73 -1.93 3.80 0.56 0.00 -1.26 -4.98 105.19 98.65 3djk n GLY 40 Ca 0.06 -1.84 -0.34 0.00 0.00 0.00 0.00 46.02 43.90 3djk n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3djk s ARG 41 N -0.06 3.89 0.17 1.61 0.52 -1.26 -5.08 118.95 118.75 3djk s ARG 41 Ca 0.00 1.33 -0.06 0.00 -0.52 0.00 0.00 55.73 56.49 3djk s ARG 41 Cb 0.00 -2.14 -0.02 0.00 0.52 0.00 0.00 34.95 33.31 3djk s ARG 41 CO 0.00 -0.35 0.22 1.67 0.02 0.00 0.00 175.30 176.86 3djk s TRP 42 N -1.99 0.67 0.04 -0.53 1.48 -1.26 -4.38 118.94 112.97 3djk s TRP 42 Ca 0.66 -1.00 -0.02 0.00 -1.06 0.00 0.00 56.10 54.68 3djk s TRP 42 Cb -0.16 -0.23 -0.03 0.00 -1.16 0.00 0.00 33.47 31.90 3djk s TRP 42 CO 0.19 -0.69 0.01 -1.59 -4.06 0.00 0.00 176.95 170.81 3djk s LYS 43 N -4.03 0.54 0.50 3.25 -2.85 -0.77 -4.93 119.74 111.44 3djk s LYS 43 Ca 0.24 -0.94 -0.19 0.00 -1.00 0.00 0.00 55.97 54.08 3djk s LYS 43 Cb 0.05 0.20 -0.08 0.00 -2.06 0.00 0.00 37.83 35.93 3djk s LYS 43 CO 0.04 -0.11 1.02 -1.25 0.10 0.00 0.00 175.35 175.15 3djk s PRO 44 N -2.98 3.81 0.02 1.78 0.04 -1.26 -0.48 135.00 135.94 3djk s PRO 44 Ca -0.02 1.25 -0.13 0.00 0.04 0.00 0.00 61.00 62.14 3djk s PRO 44 Cb 0.01 -2.10 0.02 0.00 0.04 0.00 0.00 34.50 32.46 3djk s PRO 44 CO -0.06 -0.41 0.28 0.21 0.04 0.00 0.00 177.00 177.06 3djk s LYS 45 N -3.45 0.74 -0.09 4.56 2.20 -0.49 -4.85 119.74 118.36 3djk s LYS 45 Ca 0.65 -0.43 0.03 0.00 -0.36 0.00 0.00 55.97 55.85 3djk s LYS 45 Cb -0.14 0.32 -0.02 0.00 -1.51 0.00 0.00 37.83 36.48 3djk s LYS 45 CO 0.23 -0.22 -0.17 -1.64 -0.36 0.00 0.00 175.35 173.18 3djk s MET 46 N -2.16 2.95 0.06 4.03 -1.94 -1.26 -0.74 119.30 120.24 3djk s MET 46 Ca -0.08 -0.75 0.06 0.00 -1.71 0.00 0.00 55.69 53.20 3djk s MET 46 Cb -0.02 -2.44 -0.03 0.00 2.01 0.00 0.00 34.83 34.35 3djk s MET 46 CO -0.01 0.35 -0.16 0.96 -0.01 0.00 0.00 175.02 176.16 3djk s ILE 47 N -0.04 1.23 0.07 2.53 -4.36 -0.55 -4.98 121.20 115.11 3djk s ILE 47 Ca -0.04 -1.19 0.04 0.00 -0.26 0.00 0.00 60.65 59.20 3djk s ILE 47 Cb -0.14 -1.13 -0.03 0.00 1.25 0.00 0.00 42.46 42.40 3djk s ILE 47 CO 0.04 -0.07 -0.12 -0.83 0.24 0.00 0.00 174.94 174.20 3djk s GLY 48 N -1.44 0.81 0.00 6.27 0.00 -1.26 -0.91 107.32 110.78 3djk s GLY 48 Ca 0.01 -1.01 0.00 0.00 0.00 0.00 0.00 44.72 43.73 3djk s GLY 48 CO 0.02 -1.05 0.00 0.61 0.00 0.00 0.00 173.10 172.68 3djk n GLY 49 N 1.14 2.76 3.75 0.20 0.00 -0.56 -4.98 105.19 107.51 3djk n GLY 49 Ca -0.20 -0.57 -0.41 0.00 0.00 0.00 0.00 46.02 44.84 3djk n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3djk s ILE 50 N -1.86 2.27 0.00 -0.61 1.01 -1.26 -1.53 121.20 119.22 3djk s ILE 50 Ca 0.00 0.24 0.00 0.00 0.00 0.00 0.00 60.65 60.89 3djk s ILE 50 Cb 0.00 -3.15 0.00 0.00 0.01 0.00 0.00 42.46 39.32 3djk s ILE 50 CO 0.00 0.04 0.00 0.61 0.00 0.00 0.00 174.94 175.59 3djk n GLY 51 N 1.91 1.57 0.00 6.18 0.00 -1.26 -4.93 105.19 108.66 3djk n GLY 51 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.08 3djk n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3djk n GLY 52 N -2.00 -0.13 3.69 -0.02 0.00 -0.58 -5.05 105.19 101.10 3djk n GLY 52 Ca 0.00 -2.03 -0.29 0.00 0.00 0.00 0.00 46.02 43.70 3djk n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3djk s PHE 53 N 0.00 2.96 0.14 1.61 0.40 -1.26 -1.49 117.98 120.34 3djk s PHE 53 Ca 0.00 -0.06 0.09 0.00 -0.60 0.00 0.00 56.93 56.36 3djk s PHE 53 Cb 0.00 -1.49 -0.04 0.00 0.51 0.00 0.00 43.02 42.00 3djk s PHE 53 CO 0.00 0.49 -0.20 0.96 0.70 0.00 0.00 175.22 177.18 3djk s ILE 54 N -1.47 1.81 -0.05 0.64 -4.36 -0.09 -4.97 121.20 112.72 3djk s ILE 54 Ca 0.27 -1.79 -0.20 0.00 -0.26 0.00 0.00 60.65 58.67 3djk s ILE 54 Cb -0.11 -1.76 -0.05 0.00 1.25 0.00 0.00 42.46 41.80 3djk s ILE 54 CO 0.19 -0.21 0.55 -0.75 0.24 0.00 0.00 174.94 174.96 3djk s LYS 55 N -2.46 4.30 0.23 0.37 2.20 -1.26 -1.49 119.74 121.64 3djk s LYS 55 Ca 0.13 0.63 0.04 0.00 -0.36 0.00 0.00 55.97 56.41 3djk s LYS 55 Cb -0.07 -3.37 -0.05 0.00 -1.51 0.00 0.00 37.83 32.82 3djk s LYS 55 CO 0.06 0.30 -0.01 0.14 -0.36 0.00 0.00 175.35 175.47 3djk s VAL 56 N 0.10 1.08 -0.20 4.02 -7.23 0.08 -4.40 120.40 113.86 3djk s VAL 56 Ca 0.29 -2.04 -0.09 0.00 -1.81 0.00 0.00 61.98 58.34 3djk s VAL 56 Cb -0.17 -2.34 -0.04 0.00 0.56 0.00 0.00 36.38 34.39 3djk s VAL 56 CO 0.15 -0.33 0.10 -0.13 -0.31 0.00 0.00 175.10 174.57 3djk s ARG 57 N -3.85 4.05 -0.36 4.82 0.52 0.02 -1.40 118.95 122.76 3djk s ARG 57 Ca 0.28 -0.30 -0.14 0.00 -0.52 0.00 0.00 55.73 55.05 3djk s ARG 57 Cb 0.05 -3.32 -0.01 0.00 0.52 0.00 0.00 34.95 32.19 3djk s ARG 57 CO 0.09 0.24 0.31 -1.14 0.02 0.00 0.00 175.30 174.82 3djk s GLN 58 N 0.48 3.40 -0.19 3.54 0.74 0.37 -0.81 119.66 127.18 3djk s GLN 58 Ca 0.05 -0.64 -0.06 0.00 0.05 0.00 0.00 55.36 54.76 3djk s GLN 58 Cb -0.12 -3.85 -0.03 0.00 1.10 0.00 0.00 33.01 30.11 3djk s GLN 58 CO 0.00 -0.56 0.02 0.71 -0.55 0.00 0.00 175.29 174.92 3djk s TYR 59 N 1.85 3.11 0.23 1.67 1.51 -0.39 -1.85 117.35 123.48 3djk s TYR 59 Ca 0.08 -0.25 0.02 0.00 -1.01 0.00 0.00 57.07 55.92 3djk s TYR 59 Cb -0.17 -2.08 -0.03 0.00 -0.11 0.00 0.00 41.96 39.56 3djk s TYR 59 CO 0.11 -0.09 0.38 -0.51 -1.11 0.00 0.00 175.55 174.33 3djk s ASP 60 N 0.78 6.33 -1.20 2.29 1.01 -1.26 -0.86 116.67 123.77 3djk s ASP 60 Ca 0.02 0.23 -0.02 0.00 0.71 0.00 0.00 52.55 53.48 3djk s ASP 60 Cb -0.14 -1.93 -0.01 0.00 1.01 0.00 0.00 42.92 41.85 3djk s ASP 60 CO 0.02 -0.07 0.91 0.00 0.21 0.00 0.00 175.17 176.23 3djk n GLN 61 N -1.12 -5.24 -4.13 8.23 6.02 -1.16 -4.91 117.38 115.07 3djk n GLN 61 Ca -0.07 0.78 -0.34 0.00 -0.01 0.00 0.00 57.00 57.36 3djk n GLN 61 Cb 0.55 -5.64 -0.10 0.00 1.02 0.00 0.00 30.24 26.08 3djk n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 3djk s ILE 62 N -3.44 4.56 -0.04 5.09 -1.09 -0.20 -4.85 121.20 121.23 3djk s ILE 62 Ca 0.10 -0.12 -0.23 0.00 -2.23 0.00 0.00 60.65 58.17 3djk s ILE 62 Cb -0.02 -3.03 -0.04 0.00 -1.58 0.00 0.00 42.46 37.79 3djk s ILE 62 CO 0.76 0.49 0.69 -0.63 -1.23 0.00 0.00 174.94 175.01 3djk s ILE 63 N 0.19 4.98 0.21 2.92 1.01 -1.26 -1.63 121.20 127.60 3djk s ILE 63 Ca 0.03 1.43 0.11 0.00 0.00 0.00 0.00 60.65 62.21 3djk s ILE 63 Cb -0.13 -4.03 -0.05 0.00 0.01 0.00 0.00 42.46 38.27 3djk s ILE 63 CO 0.01 0.30 -0.22 -0.63 0.00 0.00 0.00 174.94 174.40 3djk s ILE 64 N 0.48 2.28 -0.20 2.92 1.01 -0.89 -4.52 121.20 122.28 3djk s ILE 64 Ca 0.36 -2.10 -0.02 0.00 0.00 0.00 0.00 60.65 58.89 3djk s ILE 64 Cb -0.18 -2.11 -0.00 0.00 0.01 0.00 0.00 42.46 40.17 3djk s ILE 64 CO 0.19 -0.22 -0.09 -0.70 0.00 0.00 0.00 174.94 174.11 3djk s GLU 65 N -2.90 3.29 -0.27 2.79 2.12 -0.47 -1.21 118.70 122.05 3djk s GLU 65 Ca 0.22 -0.68 -0.00 0.00 0.36 0.00 0.00 54.97 54.87 3djk s GLU 65 Cb -0.07 -2.85 0.05 0.00 0.26 0.00 0.00 34.13 31.52 3djk s GLU 65 CO 0.10 -0.13 -0.05 0.42 -0.54 0.00 0.00 175.26 175.06 3djk s ILE 66 N 1.24 2.66 -1.63 -3.70 1.01 0.30 -0.80 121.20 120.28 3djk s ILE 66 Ca 0.03 -1.40 -0.16 0.00 0.00 0.00 0.00 60.65 59.13 3djk s ILE 66 Cb -0.14 -2.50 0.12 0.00 0.01 0.00 0.00 42.46 39.95 3djk s ILE 66 CO -0.04 -0.01 0.82 0.00 0.00 0.00 0.00 174.94 175.72 3djk n ALA 67 N 4.57 -1.33 -0.64 9.38 0.00 -0.03 -0.58 120.51 131.87 3djk n ALA 67 Ca -0.14 0.04 0.00 0.00 0.00 0.00 0.00 53.44 53.33 3djk n ALA 67 Cb 0.44 -3.65 0.00 0.00 0.00 0.00 0.00 19.45 16.24 3djk n ALA 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3djk n GLY 68 N -1.53 0.93 3.34 0.00 0.00 -1.26 -5.04 105.19 101.63 3djk n GLY 68 Ca 0.03 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.72 3djk n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3djk s HIS 69 N -3.33 2.82 -0.08 1.61 4.02 0.25 -5.08 115.29 115.50 3djk s HIS 69 Ca 0.00 -0.77 -0.19 0.00 1.02 0.00 0.00 55.06 55.12 3djk s HIS 69 Cb 0.00 -1.88 -0.04 0.00 -1.02 0.00 0.00 32.58 29.63 3djk s HIS 69 CO 0.00 -0.31 0.52 0.15 1.02 0.00 0.00 174.74 176.12 3djk s LYS 70 N 0.57 4.31 0.39 1.40 1.02 -1.26 -0.54 119.74 125.64 3djk s LYS 70 Ca -0.08 0.54 0.04 0.00 0.02 0.00 0.00 55.97 56.49 3djk s LYS 70 Cb -0.16 -3.40 -0.03 0.00 -0.52 0.00 0.00 37.83 33.72 3djk s LYS 70 CO 0.03 0.23 0.11 0.00 -0.92 0.00 0.00 175.35 174.81 3djk s ALA 71 N 0.35 2.83 0.00 5.17 0.00 -0.35 -4.93 121.76 124.83 3djk s ALA 71 Ca 0.28 -1.36 -0.01 0.00 0.00 0.00 0.00 51.96 50.87 3djk s ALA 71 Cb -0.16 0.73 -0.01 0.00 0.00 0.00 0.00 23.12 23.68 3djk s ALA 71 CO 0.13 -0.33 0.01 -1.50 0.00 0.00 0.00 175.76 174.06 3djk s ILE 72 N -3.23 0.05 -1.39 0.00 2.07 -1.26 -2.09 121.20 115.35 3djk s ILE 72 Ca 0.26 -0.41 0.00 0.00 -1.41 0.00 0.00 60.65 59.09 3djk s ILE 72 Cb 0.04 -0.15 0.00 0.00 0.13 0.00 0.00 42.46 42.48 3djk s ILE 72 CO 0.14 -0.22 0.00 0.61 -1.91 0.00 0.00 174.94 173.56 3djk n GLY 73 N 2.39 -0.96 3.75 1.50 0.00 -0.65 -4.92 105.19 106.29 3djk n GLY 73 Ca -0.17 -0.84 -0.40 0.00 0.00 0.00 0.00 46.02 44.60 3djk n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3djk s THR 74 N -3.00 3.96 -0.07 2.61 2.01 -1.26 -1.03 115.64 118.86 3djk s THR 74 Ca 0.00 1.87 0.03 0.00 0.31 0.00 0.00 61.69 63.90 3djk s THR 74 Cb 0.00 -4.19 0.01 0.00 0.01 0.00 0.00 72.50 68.32 3djk s THR 74 CO 0.00 0.40 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.48 3djk s VAL 75 N -0.86 1.47 -0.11 3.82 1.01 -0.04 -4.49 120.40 121.20 3djk s VAL 75 Ca 0.44 -0.69 -0.10 0.00 0.00 0.00 0.00 61.98 61.62 3djk s VAL 75 Cb -0.28 -1.30 -0.05 0.00 0.00 0.00 0.00 36.38 34.76 3djk s VAL 75 CO 0.34 0.43 0.22 -0.76 0.00 0.00 0.00 175.10 175.33 3djk s LEU 76 N 0.41 4.35 -0.11 3.92 1.43 -0.15 -1.26 118.68 127.27 3djk s LEU 76 Ca -0.13 0.54 0.02 0.00 -1.03 0.00 0.00 54.13 53.53 3djk s LEU 76 Cb -0.15 -2.23 0.01 0.00 0.03 0.00 0.00 46.19 43.84 3djk s LEU 76 CO 0.05 0.30 -0.18 -0.69 0.23 0.00 0.00 176.35 176.06 3djk s VAL 77 N -0.56 1.73 -0.57 -1.59 1.01 0.01 -0.54 120.40 119.88 3djk s VAL 77 Ca 0.16 -0.79 0.00 0.00 0.00 0.00 0.00 61.98 61.35 3djk s VAL 77 Cb -0.13 -1.54 0.00 0.00 0.00 0.00 0.00 36.38 34.71 3djk s VAL 77 CO 0.05 0.49 0.00 0.61 0.00 0.00 0.00 175.10 176.25 3djk n GLY 78 N 4.05 -1.11 2.25 4.51 0.00 -0.62 -0.80 105.19 113.48 3djk n GLY 78 Ca -0.20 -0.81 -0.29 0.00 0.00 0.00 0.00 46.02 44.73 3djk n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3djk n PRO 79 N 0.00 3.14 -2.52 1.61 -0.04 -1.26 -3.22 135.00 132.71 3djk n PRO 79 Ca 0.00 -1.99 -0.39 0.00 -0.04 0.00 0.00 63.50 61.07 3djk n PRO 79 Cb 0.00 -2.45 -0.04 0.00 -0.04 0.00 0.00 33.50 30.97 3djk n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 3djk s THR 80 N 0.89 3.59 -0.77 0.52 -1.32 -1.26 -4.96 115.64 112.33 3djk s THR 80 Ca 0.66 1.52 0.22 0.00 -1.21 0.00 0.00 61.69 62.87 3djk s THR 80 Cb 0.25 -3.93 0.21 0.00 -1.51 0.00 0.00 72.50 67.52 3djk s THR 80 CO -0.06 0.30 1.68 -0.81 -2.21 0.00 0.00 174.62 173.52 3djk n PRO 81 N 0.94 0.12 -3.81 7.08 -0.04 -1.26 -4.69 135.00 133.34 3djk n PRO 81 Ca 0.00 0.26 -0.12 0.00 -0.04 0.00 0.00 63.50 63.60 3djk n PRO 81 Cb 0.46 -1.69 -0.10 0.00 -0.04 0.00 0.00 33.50 32.13 3djk n PRO 81 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 3djk s VAL 82 N -3.13 0.04 0.10 0.52 1.01 -1.26 -5.11 120.40 112.57 3djk s VAL 82 Ca 0.08 -0.32 -0.30 0.00 0.00 0.00 0.00 61.98 61.44 3djk s VAL 82 Cb 0.11 -0.44 -0.06 0.00 0.00 0.00 0.00 36.38 36.00 3djk s VAL 82 CO 0.41 -0.17 1.09 0.20 0.00 0.00 0.00 175.10 176.63 3djk s ASN 83 N -0.67 7.25 -0.11 3.32 0.01 -1.26 -4.76 114.94 118.73 3djk s ASN 83 Ca -0.08 1.96 0.01 0.00 -0.71 0.00 0.00 52.86 54.04 3djk s ASN 83 Cb -0.04 -2.59 0.02 0.00 0.41 0.00 0.00 41.25 39.05 3djk s ASN 83 CO 0.02 -0.29 -0.13 -0.63 -1.51 0.00 0.00 177.10 174.56 3djk s ILE 84 N 0.41 1.36 -0.39 0.60 1.01 0.26 -0.82 121.20 123.63 3djk s ILE 84 Ca 0.52 -0.55 -0.18 0.00 0.00 0.00 0.00 60.65 60.45 3djk s ILE 84 Cb -0.27 -1.27 0.01 0.00 0.01 0.00 0.00 42.46 40.94 3djk s ILE 84 CO 0.31 0.42 0.48 -0.63 0.00 0.00 0.00 174.94 175.52 3djk s ILE 85 N 1.15 5.04 0.58 2.92 -1.09 0.06 -1.11 121.20 128.75 3djk s ILE 85 Ca -0.04 -0.04 0.05 0.00 -2.23 0.00 0.00 60.65 58.39 3djk s ILE 85 Cb -0.14 -4.01 0.11 0.00 -1.58 0.00 0.00 42.46 36.83 3djk s ILE 85 CO -0.03 -0.35 0.81 0.61 -1.23 0.00 0.00 174.94 174.74 3djk n GLY 86 N 5.00 1.35 0.31 6.18 0.00 -1.24 -1.12 105.19 115.67 3djk n GLY 86 Ca -0.06 -2.13 0.09 0.00 0.00 0.00 0.00 46.02 43.92 3djk n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3djk h ARG 87 N 0.00 0.30 -0.12 1.61 3.08 -0.75 -0.80 114.38 117.70 3djk h ARG 87 Ca -0.27 -0.02 0.04 0.00 0.07 0.00 0.00 59.98 59.80 3djk h ARG 87 Cb 1.11 -0.07 -0.00 0.00 0.08 0.00 0.00 29.97 31.09 3djk h ARG 87 CO 0.33 0.20 0.10 -2.95 -1.07 0.00 0.00 179.97 176.58 3djk h ASN 88 N 0.31 0.00 0.00 7.04 -1.07 -1.75 -1.67 115.58 118.44 3djk h ASN 88 Ca 0.15 0.00 -0.35 0.00 0.07 0.00 0.00 56.30 56.17 3djk h ASN 88 Cb 0.21 0.00 -0.07 0.00 -2.07 0.00 0.00 38.32 36.39 3djk h ASN 88 CO -0.03 0.00 -2.30 0.18 0.07 0.00 0.00 177.43 175.35 3djk n LEU 89 N -4.31 0.15 -0.33 6.14 4.77 -0.72 -4.46 117.00 118.24 3djk n LEU 89 Ca -0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 3djk n LEU 89 Cb 0.22 0.40 0.17 0.00 -2.33 0.00 0.00 43.42 41.88 3djk n LEU 89 CO 0.33 0.49 1.27 -0.07 -1.33 0.00 0.00 177.39 178.08 3djk h LEU 90 N 0.00 1.04 -1.22 2.23 3.38 -0.84 -1.61 115.31 118.28 3djk h LEU 90 Ca -0.51 -0.01 0.02 0.00 0.09 0.00 0.00 57.88 57.46 3djk h LEU 90 Cb 2.15 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 42.61 3djk h LEU 90 CO 0.02 0.72 0.53 0.71 0.09 0.00 0.00 178.44 180.51 3djk h THR 91 N 1.21 1.17 -0.12 0.22 1.35 -1.54 -2.02 112.91 113.18 3djk h THR 91 Ca 0.37 -0.36 -0.09 0.00 -0.55 0.00 0.00 66.41 65.78 3djk h THR 91 Cb -0.02 0.03 -0.01 0.00 -1.73 0.00 0.00 68.15 66.42 3djk h THR 91 CO -0.11 0.19 -0.35 1.56 -0.25 0.00 0.00 175.52 176.57 3djk h GLN 92 N 1.04 0.23 -0.11 4.72 1.08 -1.51 -2.14 115.11 118.42 3djk h GLN 92 Ca 0.31 -0.10 0.00 0.00 -1.45 0.00 0.00 58.65 57.41 3djk h GLN 92 Cb -0.04 -0.01 0.00 0.00 -0.05 0.00 0.00 27.48 27.38 3djk h GLN 92 CO -0.08 0.56 0.00 0.44 -0.95 0.00 0.00 178.83 178.80 3djk n ILE 93 N -4.08 0.14 -2.02 2.54 -5.35 -1.12 -4.93 119.36 104.54 3djk n ILE 93 Ca -0.01 -0.29 -0.04 0.00 -0.27 0.00 0.00 62.75 62.14 3djk n ILE 93 Cb 0.43 0.32 -0.00 0.00 -1.74 0.00 0.00 39.64 38.65 3djk n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3djk n GLY 94 N 1.11 0.24 3.75 3.28 0.00 -0.81 -5.00 105.19 107.76 3djk n GLY 94 Ca 0.17 -0.74 -0.40 0.00 0.00 0.00 0.00 46.02 45.04 3djk n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3djk s ALA 95 N -2.18 3.37 0.06 4.61 0.00 -0.78 -5.04 121.76 121.81 3djk s ALA 95 Ca 0.00 0.76 0.02 0.00 0.00 0.00 0.00 51.96 52.75 3djk s ALA 95 Cb 0.00 -3.28 -0.03 0.00 0.00 0.00 0.00 23.12 19.81 3djk s ALA 95 CO 0.00 -0.02 -0.08 0.95 0.00 0.00 0.00 175.76 176.61 3djk s THR 96 N -0.98 0.65 0.02 0.00 -4.23 -1.26 -4.74 115.64 105.10 3djk s THR 96 Ca 0.44 -1.34 -0.18 0.00 -1.18 0.00 0.00 61.69 59.42 3djk s THR 96 Cb -0.29 -0.96 -0.06 0.00 1.34 0.00 0.00 72.50 72.54 3djk s THR 96 CO 0.36 -0.50 0.52 -0.76 -0.54 0.00 0.00 174.62 173.70 3djk s LEU 97 N -2.01 4.46 -0.04 4.79 1.43 -1.26 -5.09 118.68 120.97 3djk s LEU 97 Ca -0.03 1.11 0.02 0.00 -1.03 0.00 0.00 54.13 54.19 3djk s LEU 97 Cb -0.06 -2.79 0.01 0.00 0.03 0.00 0.00 46.19 43.39 3djk s LEU 97 CO -0.01 0.23 -0.06 0.20 0.23 0.00 0.00 176.35 176.94 3djk s ASN 98 N -0.73 1.01 0.00 2.29 0.01 -1.26 -5.29 114.94 110.97 3djk s ASN 98 Ca 0.27 -0.15 0.00 0.00 -0.71 0.00 0.00 52.86 52.28 3djk s ASN 98 Cb -0.18 -0.40 0.00 0.00 0.41 0.00 0.00 41.25 41.08 3djk s ASN 98 CO 0.16 -0.00 0.00 2.22 -1.51 0.00 0.00 177.10 177.97