#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dk1 s GLN 2 N 0.00 3.40 -0.40 0.54 0.74 -1.26 -5.08 119.66 117.60 3dk1 s GLN 2 Ca 0.00 -0.64 -0.09 0.00 0.05 0.00 0.00 55.36 54.68 3dk1 s GLN 2 Cb 0.00 -3.30 0.07 0.00 1.10 0.00 0.00 33.01 30.88 3dk1 s GLN 2 CO 0.00 -0.29 0.23 0.42 -0.55 0.00 0.00 175.29 175.10 3dk1 s ILE 3 N 1.55 4.16 0.60 -2.34 1.01 -1.26 -5.09 121.20 119.84 3dk1 s ILE 3 Ca 0.05 -1.34 -0.15 0.00 0.00 0.00 0.00 60.65 59.21 3dk1 s ILE 3 Cb -0.16 -3.51 -0.04 0.00 0.01 0.00 0.00 42.46 38.76 3dk1 s ILE 3 CO 0.02 -0.44 1.04 0.42 0.00 0.00 0.00 174.94 175.98 3dk1 s THR 4 N 1.42 4.00 -0.34 2.92 -4.23 -1.26 -4.98 115.64 113.17 3dk1 s THR 4 Ca 0.02 0.89 0.15 0.00 -1.18 0.00 0.00 61.69 61.57 3dk1 s THR 4 Cb -0.22 -3.46 0.75 0.00 1.34 0.00 0.00 72.50 70.90 3dk1 s THR 4 CO 0.02 -0.62 1.67 0.18 -0.54 0.00 0.00 174.62 175.33 3dk1 n LEU 5 N -2.15 5.22 0.27 4.79 4.77 -1.26 -4.32 117.00 124.32 3dk1 n LEU 5 Ca 0.08 -2.89 0.11 0.00 -0.03 0.00 0.00 56.01 53.28 3dk1 n LEU 5 Cb 0.53 -0.64 0.74 0.00 -2.33 0.00 0.00 43.42 41.72 3dk1 n LEU 5 CO 0.49 0.66 1.05 -0.50 -1.33 0.00 0.00 177.39 177.76 3dk1 h TRP 6 N 3.53 0.00 -2.63 -1.77 -0.00 -2.05 -3.43 115.95 109.59 3dk1 h TRP 6 Ca 0.00 0.00 -0.50 0.00 -0.00 0.00 0.00 58.89 58.39 3dk1 h TRP 6 Cb 1.80 0.00 -0.14 0.00 -0.00 0.00 0.00 29.16 30.82 3dk1 h TRP 6 CO 0.93 0.05 -0.66 0.15 -0.00 0.00 0.00 178.44 178.90 3dk1 s LYS 7 N -4.71 1.58 0.27 0.49 -0.14 -1.26 -5.11 119.74 110.86 3dk1 s LYS 7 Ca -0.05 -1.81 -0.31 0.00 -1.36 0.00 0.00 55.97 52.45 3dk1 s LYS 7 Cb 0.16 -1.14 -0.12 0.00 -1.68 0.00 0.00 37.83 35.04 3dk1 s LYS 7 CO 0.61 0.01 1.55 0.54 -0.76 0.00 0.00 175.35 177.31 3dk1 n ARG 8 N -0.61 2.51 -2.39 1.68 1.74 -1.26 -4.86 116.66 113.48 3dk1 n ARG 8 Ca -0.05 0.89 -0.43 0.00 -0.77 0.00 0.00 57.85 57.50 3dk1 n ARG 8 Cb 0.64 -2.65 0.00 0.00 -1.02 0.00 0.00 32.46 29.43 3dk1 n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 3dk1 n PRO 9 N 2.23 3.17 -3.38 5.56 -0.04 -1.26 -4.95 135.00 136.33 3dk1 n PRO 9 Ca 0.10 -3.21 -0.38 0.00 -0.04 0.00 0.00 63.50 59.97 3dk1 n PRO 9 Cb 0.35 -3.32 -0.06 0.00 -0.04 0.00 0.00 33.50 30.43 3dk1 n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3dk1 s LEU 10 N 2.84 4.44 0.19 1.53 1.43 -1.26 -0.96 118.68 126.90 3dk1 s LEU 10 Ca 0.49 1.03 0.02 0.00 -1.03 0.00 0.00 54.13 54.64 3dk1 s LEU 10 Cb 0.06 -2.72 -0.05 0.00 0.03 0.00 0.00 46.19 43.52 3dk1 s LEU 10 CO 0.01 0.23 -0.00 0.68 0.23 0.00 0.00 176.35 177.50 3dk1 s VAL 11 N -0.66 0.81 0.03 -1.59 -7.23 0.13 -4.95 120.40 106.94 3dk1 s VAL 11 Ca 0.26 -2.00 -0.23 0.00 -1.81 0.00 0.00 61.98 58.20 3dk1 s VAL 11 Cb -0.17 -2.19 -0.05 0.00 0.56 0.00 0.00 36.38 34.52 3dk1 s VAL 11 CO 0.14 -0.43 0.69 -0.89 -0.31 0.00 0.00 175.10 174.30 3dk1 s THR 12 N -3.57 4.80 0.21 5.32 2.01 -1.26 -0.84 115.64 122.30 3dk1 s THR 12 Ca 0.25 1.45 0.10 0.00 0.31 0.00 0.00 61.69 63.80 3dk1 s THR 12 Cb 0.06 -4.03 -0.05 0.00 0.01 0.00 0.00 72.50 68.49 3dk1 s THR 12 CO 0.06 0.40 -0.19 0.27 -0.69 0.00 0.00 174.62 174.46 3dk1 s ILE 13 N -0.16 2.07 -0.14 1.82 -4.36 0.56 -1.19 121.20 119.81 3dk1 s ILE 13 Ca 0.35 -2.13 0.02 0.00 -0.26 0.00 0.00 60.65 58.63 3dk1 s ILE 13 Cb -0.20 -2.05 0.01 0.00 1.25 0.00 0.00 42.46 41.48 3dk1 s ILE 13 CO 0.20 -0.36 -0.19 -0.75 0.24 0.00 0.00 174.94 174.08 3dk1 s LYS 14 N -3.13 2.75 -0.09 0.37 2.20 0.10 -1.16 119.74 120.78 3dk1 s LYS 14 Ca 0.22 -0.75 -0.05 0.00 -0.36 0.00 0.00 55.97 55.02 3dk1 s LYS 14 Cb -0.05 -2.29 0.04 0.00 -1.51 0.00 0.00 37.83 34.02 3dk1 s LYS 14 CO 0.09 -0.07 0.22 -1.50 -0.36 0.00 0.00 175.35 173.73 3dk1 s ILE 15 N 0.98 -0.03 -1.49 5.43 2.07 -0.08 -1.44 121.20 126.64 3dk1 s ILE 15 Ca -0.04 0.13 -0.02 0.00 -1.41 0.00 0.00 60.65 59.30 3dk1 s ILE 15 Cb -0.15 -0.33 0.01 0.00 0.13 0.00 0.00 42.46 42.12 3dk1 s ILE 15 CO -0.04 0.05 0.22 0.61 -1.91 0.00 0.00 174.94 173.87 3dk1 n GLY 16 N 3.98 -0.50 2.86 1.50 0.00 -1.26 -0.59 105.19 111.17 3dk1 n GLY 16 Ca -0.23 0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.83 3dk1 n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3dk1 n GLY 17 N -1.12 0.83 3.57 -0.02 0.00 -1.26 -5.02 105.19 102.17 3dk1 n GLY 17 Ca -0.16 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.52 3dk1 n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3dk1 s GLN 18 N -0.08 2.76 -0.05 1.61 -0.21 0.24 -5.11 119.66 118.82 3dk1 s GLN 18 Ca 0.00 -0.56 -0.21 0.00 0.02 0.00 0.00 55.36 54.61 3dk1 s GLN 18 Cb 0.00 -2.58 -0.05 0.00 1.00 0.00 0.00 33.01 31.38 3dk1 s GLN 18 CO 0.00 0.64 0.59 -0.51 -2.12 0.00 0.00 175.29 173.89 3dk1 s LEU 19 N -0.75 4.36 0.05 2.90 1.43 -1.26 -0.90 118.68 124.51 3dk1 s LEU 19 Ca 0.11 1.08 -0.03 0.00 -1.03 0.00 0.00 54.13 54.26 3dk1 s LEU 19 Cb -0.11 -2.90 -0.03 0.00 0.03 0.00 0.00 46.19 43.18 3dk1 s LEU 19 CO 0.01 0.03 0.03 -0.54 0.23 0.00 0.00 176.35 176.11 3dk1 s LYS 20 N 0.24 0.63 -0.10 1.70 1.02 -0.31 -4.99 119.74 117.93 3dk1 s LYS 20 Ca 0.31 -1.06 -0.09 0.00 0.02 0.00 0.00 55.97 55.15 3dk1 s LYS 20 Cb -0.17 0.23 -0.04 0.00 -0.52 0.00 0.00 37.83 37.33 3dk1 s LYS 20 CO 0.16 -0.14 0.20 -2.00 -0.92 0.00 0.00 175.35 172.65 3dk1 s GLU 21 N -3.55 3.63 0.04 1.68 2.56 -1.26 -0.32 118.70 121.48 3dk1 s GLU 21 Ca 0.03 -0.01 -0.08 0.00 0.00 0.00 0.00 54.97 54.92 3dk1 s GLU 21 Cb 0.05 -3.22 -0.00 0.00 2.00 0.00 0.00 34.13 32.95 3dk1 s GLU 21 CO -0.09 0.70 0.15 0.00 -0.56 0.00 0.00 175.26 175.47 3dk1 s ALA 22 N -0.88 -0.23 -0.12 6.30 0.00 -0.02 -4.48 121.76 122.33 3dk1 s ALA 22 Ca 0.17 -0.40 -0.21 0.00 0.00 0.00 0.00 51.96 51.51 3dk1 s ALA 22 Cb -0.13 0.27 -0.03 0.00 0.00 0.00 0.00 23.12 23.22 3dk1 s ALA 22 CO 0.06 -0.34 0.63 -1.17 0.00 0.00 0.00 175.76 174.93 3dk1 s LEU 23 N -2.11 4.25 -0.48 0.00 2.96 -0.21 -0.69 118.68 122.40 3dk1 s LEU 23 Ca -0.05 0.99 -0.29 0.00 -0.22 0.00 0.00 54.13 54.56 3dk1 s LEU 23 Cb -0.01 -2.93 0.02 0.00 0.50 0.00 0.00 46.19 43.76 3dk1 s LEU 23 CO -0.04 -0.15 1.33 -0.76 -1.32 0.00 0.00 176.35 175.41 3dk1 s LEU 24 N 1.15 3.54 -0.35 -0.68 1.43 -0.13 -0.54 118.68 123.09 3dk1 s LEU 24 Ca 0.32 0.54 0.02 0.00 -1.03 0.00 0.00 54.13 53.98 3dk1 s LEU 24 Cb -0.16 -3.39 0.11 0.00 0.03 0.00 0.00 46.19 42.78 3dk1 s LEU 24 CO 0.14 -1.47 0.10 -0.62 0.23 0.00 0.00 176.35 174.72 3dk1 s ASP 25 N 3.64 4.38 0.47 2.29 -1.08 -0.23 -4.81 116.67 121.33 3dk1 s ASP 25 Ca 0.54 -2.09 0.32 0.00 -0.52 0.00 0.00 52.55 50.80 3dk1 s ASP 25 Cb -0.11 -1.32 1.45 0.00 -1.46 0.00 0.00 42.92 41.48 3dk1 s ASP 25 CO 0.30 -0.37 1.95 0.71 0.52 0.00 0.00 175.17 178.28 3dk1 h THR 26 N 6.36 0.00 -0.01 1.71 1.35 -1.94 -2.54 112.91 117.85 3dk1 h THR 26 Ca -0.07 -0.28 0.00 0.00 -0.55 0.00 0.00 66.41 65.51 3dk1 h THR 26 Cb 1.00 1.14 0.00 0.00 -1.73 0.00 0.00 68.15 68.56 3dk1 h THR 26 CO 0.51 0.00 -0.11 0.61 -0.25 0.00 0.00 175.52 176.29 3dk1 n GLY 27 N -0.34 -0.74 3.55 5.82 0.00 -1.26 -4.81 105.19 107.39 3dk1 n GLY 27 Ca 0.00 -0.31 -0.37 0.00 0.00 0.00 0.00 46.02 45.34 3dk1 n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3dk1 s ALA 28 N -2.36 3.39 0.22 4.61 0.00 -0.96 -4.98 121.76 121.68 3dk1 s ALA 28 Ca 0.31 -1.06 -0.06 0.00 0.00 0.00 0.00 51.96 51.15 3dk1 s ALA 28 Cb 0.20 -2.27 0.18 0.00 0.00 0.00 0.00 23.12 21.23 3dk1 s ALA 28 CO 0.45 -0.44 1.73 -0.44 0.00 0.00 0.00 175.76 177.06 3dk1 h ASP 29 N 8.12 0.99 -2.59 0.00 3.32 -1.87 0.75 116.42 125.15 3dk1 h ASP 29 Ca -0.37 -0.22 -0.55 0.00 0.02 0.00 0.00 57.03 55.91 3dk1 h ASP 29 Cb 1.18 -0.26 -0.14 0.00 0.22 0.00 0.00 39.33 40.33 3dk1 h ASP 29 CO 0.58 0.98 -0.74 -1.81 -1.72 0.00 0.00 179.24 176.53 3dk1 s ASP 30 N -6.52 3.19 -0.08 6.45 1.01 -1.26 -2.45 116.67 117.00 3dk1 s ASP 30 Ca -0.11 -1.05 -0.23 0.00 0.71 0.00 0.00 52.55 51.86 3dk1 s ASP 30 Cb 0.15 -0.24 -0.04 0.00 1.01 0.00 0.00 42.92 43.80 3dk1 s ASP 30 CO 0.84 -0.08 0.70 -0.89 0.21 0.00 0.00 175.17 175.94 3dk1 s THR 31 N -2.72 5.04 -0.09 -1.27 2.01 -1.26 -3.68 115.64 113.67 3dk1 s THR 31 Ca 0.28 1.43 -0.01 0.00 0.31 0.00 0.00 61.69 63.70 3dk1 s THR 31 Cb -0.02 -4.03 0.03 0.00 0.01 0.00 0.00 72.50 68.48 3dk1 s THR 31 CO 0.12 0.24 -0.05 -0.69 -0.69 0.00 0.00 174.62 173.55 3dk1 s VAL 32 N 0.90 0.76 0.02 3.82 1.01 -0.24 -1.04 120.40 125.63 3dk1 s VAL 32 Ca 0.37 -0.14 0.08 0.00 0.00 0.00 0.00 61.98 62.29 3dk1 s VAL 32 Cb -0.17 -0.83 -0.03 0.00 0.00 0.00 0.00 36.38 35.35 3dk1 s VAL 32 CO 0.17 0.32 -0.23 -0.63 0.00 0.00 0.00 175.10 174.73 3dk1 s ILE 33 N 1.70 2.34 0.95 2.22 -1.09 0.22 -0.46 121.20 127.08 3dk1 s ILE 33 Ca 0.03 -1.23 -0.11 0.00 -2.23 0.00 0.00 60.65 57.12 3dk1 s ILE 33 Cb -0.13 -1.91 0.15 0.00 -1.58 0.00 0.00 42.46 38.99 3dk1 s ILE 33 CO -0.06 0.43 1.03 -0.62 -1.23 0.00 0.00 174.94 174.49 3dk1 n GLU 34 N 1.92 -0.65 -1.64 2.79 1.02 -1.26 -1.59 120.64 121.24 3dk1 n GLU 34 Ca -0.17 -0.13 -0.49 0.00 -0.02 0.00 0.00 57.16 56.36 3dk1 n GLU 34 Cb 0.52 -2.28 -0.05 0.00 -0.02 0.00 0.00 31.44 29.60 3dk1 n GLU 34 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 3dk1 n GLU 35 N -3.98 1.72 -3.53 3.49 -0.58 -1.20 -4.58 120.64 111.99 3dk1 n GLU 35 Ca 0.10 0.62 -0.10 0.00 -0.42 0.00 0.00 57.16 57.37 3dk1 n GLU 35 Cb 0.53 -2.34 -0.02 0.00 -0.57 0.00 0.00 31.44 29.04 3dk1 n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3dk1 s MET 36 N 0.91 1.18 0.15 3.49 0.23 -1.26 -5.03 119.30 118.98 3dk1 s MET 36 Ca 0.82 -0.49 -0.23 0.00 -1.03 0.00 0.00 55.69 54.76 3dk1 s MET 36 Cb -0.80 0.51 -0.08 0.00 -1.53 0.00 0.00 34.83 32.93 3dk1 s MET 36 CO 0.43 -0.52 0.71 -1.54 -2.03 0.00 0.00 175.02 172.07 3dk1 s SER 37 N -2.70 7.24 0.07 -1.18 1.04 -1.26 -5.01 113.70 111.90 3dk1 s SER 37 Ca 0.04 1.50 0.05 0.00 0.48 0.00 0.00 55.95 58.03 3dk1 s SER 37 Cb -0.02 -2.45 -0.03 0.00 0.10 0.00 0.00 66.02 63.63 3dk1 s SER 37 CO -0.08 0.19 -0.14 -0.76 0.98 0.00 0.00 173.24 173.43 3dk1 s LEU 38 N -1.31 2.28 0.65 2.42 1.43 -1.26 -4.93 118.68 117.95 3dk1 s LEU 38 Ca 0.35 -0.61 -0.12 0.00 -1.03 0.00 0.00 54.13 52.73 3dk1 s LEU 38 Cb -0.21 -0.49 -0.02 0.00 0.03 0.00 0.00 46.19 45.50 3dk1 s LEU 38 CO 0.23 -0.08 1.04 -2.16 0.23 0.00 0.00 176.35 175.61 3dk1 s PRO 39 N -1.72 3.30 0.17 1.29 0.04 -1.26 -4.94 135.00 131.87 3dk1 s PRO 39 Ca -0.03 0.89 0.00 0.00 0.04 0.00 0.00 61.00 61.90 3dk1 s PRO 39 Cb -0.10 -2.04 0.00 0.00 0.04 0.00 0.00 34.50 32.40 3dk1 s PRO 39 CO 0.02 -0.81 0.00 0.41 0.04 0.00 0.00 177.00 176.66 3dk1 n GLY 40 N -2.22 -2.68 3.81 0.56 0.00 -1.26 -4.97 105.19 98.43 3dk1 n GLY 40 Ca 0.07 -1.90 -0.33 0.00 0.00 0.00 0.00 46.02 43.85 3dk1 n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3dk1 s ARG 41 N -0.44 3.85 0.15 1.61 0.52 -1.26 -5.08 118.95 118.31 3dk1 s ARG 41 Ca 0.00 1.25 -0.04 0.00 -0.52 0.00 0.00 55.73 56.42 3dk1 s ARG 41 Cb 0.00 -2.11 -0.03 0.00 0.52 0.00 0.00 34.95 33.33 3dk1 s ARG 41 CO 0.00 -0.37 0.15 1.67 0.02 0.00 0.00 175.30 176.77 3dk1 s TRP 42 N -2.14 0.73 0.03 -0.53 1.48 -1.26 -4.40 118.94 112.86 3dk1 s TRP 42 Ca 0.65 -1.09 -0.00 0.00 -1.06 0.00 0.00 56.10 54.60 3dk1 s TRP 42 Cb -0.14 -0.33 -0.03 0.00 -1.16 0.00 0.00 33.47 31.81 3dk1 s TRP 42 CO 0.21 -0.61 -0.03 -1.59 -4.06 0.00 0.00 176.95 170.87 3dk1 s LYS 43 N -4.03 0.44 0.51 3.25 -2.85 -0.80 -4.93 119.74 111.32 3dk1 s LYS 43 Ca 0.24 -0.85 -0.19 0.00 -1.00 0.00 0.00 55.97 54.17 3dk1 s LYS 43 Cb 0.06 0.12 -0.07 0.00 -2.06 0.00 0.00 37.83 35.87 3dk1 s LYS 43 CO 0.03 -0.07 1.02 -1.25 0.10 0.00 0.00 175.35 175.18 3dk1 s PRO 44 N -2.37 3.75 0.02 1.78 0.04 -1.26 -0.39 135.00 136.57 3dk1 s PRO 44 Ca -0.07 1.23 -0.13 0.00 0.04 0.00 0.00 61.00 62.06 3dk1 s PRO 44 Cb -0.03 -2.10 0.02 0.00 0.04 0.00 0.00 34.50 32.43 3dk1 s PRO 44 CO -0.04 -0.45 0.29 0.21 0.04 0.00 0.00 177.00 177.05 3dk1 s LYS 45 N -3.57 0.75 -0.10 4.56 2.20 -0.47 -4.85 119.74 118.26 3dk1 s LYS 45 Ca 0.64 -0.42 0.01 0.00 -0.36 0.00 0.00 55.97 55.85 3dk1 s LYS 45 Cb -0.14 0.32 -0.02 0.00 -1.51 0.00 0.00 37.83 36.48 3dk1 s LYS 45 CO 0.25 -0.23 -0.13 -1.64 -0.36 0.00 0.00 175.35 173.24 3dk1 s MET 46 N -2.14 3.08 0.03 4.03 -1.94 -1.26 -0.71 119.30 120.40 3dk1 s MET 46 Ca -0.08 -0.68 0.05 0.00 -1.71 0.00 0.00 55.69 53.27 3dk1 s MET 46 Cb -0.02 -2.55 -0.02 0.00 2.01 0.00 0.00 34.83 34.24 3dk1 s MET 46 CO -0.01 0.36 -0.14 0.96 -0.01 0.00 0.00 175.02 176.18 3dk1 s ILE 47 N -0.04 1.13 0.04 2.53 -4.36 -0.61 -4.97 121.20 114.92 3dk1 s ILE 47 Ca -0.03 -0.95 0.07 0.00 -0.26 0.00 0.00 60.65 59.48 3dk1 s ILE 47 Cb -0.14 -1.01 -0.02 0.00 1.25 0.00 0.00 42.46 42.54 3dk1 s ILE 47 CO 0.04 0.05 -0.20 -0.83 0.24 0.00 0.00 174.94 174.24 3dk1 s GLY 48 N -1.03 1.09 0.00 6.27 0.00 -1.26 -0.89 107.32 111.49 3dk1 s GLY 48 Ca 0.02 -1.03 0.00 0.00 0.00 0.00 0.00 44.72 43.71 3dk1 s GLY 48 CO 0.01 -0.96 0.00 0.61 0.00 0.00 0.00 173.10 172.76 3dk1 n GLY 49 N 1.89 3.65 3.75 0.20 0.00 -0.49 -4.98 105.19 109.21 3dk1 n GLY 49 Ca -0.17 -0.85 -0.41 0.00 0.00 0.00 0.00 46.02 44.58 3dk1 n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3dk1 s ILE 50 N -1.98 2.28 0.00 -0.61 1.01 -1.26 -1.58 121.20 119.05 3dk1 s ILE 50 Ca 0.00 0.24 0.00 0.00 0.00 0.00 0.00 60.65 60.89 3dk1 s ILE 50 Cb 0.00 -3.16 0.00 0.00 0.01 0.00 0.00 42.46 39.31 3dk1 s ILE 50 CO 0.00 0.04 0.00 0.61 0.00 0.00 0.00 174.94 175.59 3dk1 n GLY 51 N 1.97 1.71 0.00 6.18 0.00 -1.26 -4.94 105.19 108.85 3dk1 n GLY 51 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.09 3dk1 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3dk1 n GLY 52 N -2.00 -0.01 3.73 -0.02 0.00 -0.62 -5.06 105.19 101.22 3dk1 n GLY 52 Ca 0.00 -2.05 -0.27 0.00 0.00 0.00 0.00 46.02 43.70 3dk1 n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3dk1 s PHE 53 N 0.00 3.02 0.12 1.61 0.40 -1.26 -1.39 117.98 120.47 3dk1 s PHE 53 Ca 0.00 -0.06 0.08 0.00 -0.60 0.00 0.00 56.93 56.35 3dk1 s PHE 53 Cb 0.00 -1.47 -0.04 0.00 0.51 0.00 0.00 43.02 42.03 3dk1 s PHE 53 CO 0.00 0.52 -0.20 0.96 0.70 0.00 0.00 175.22 177.20 3dk1 s ILE 54 N -1.69 1.69 -0.03 0.64 -4.36 -0.07 -4.97 121.20 112.42 3dk1 s ILE 54 Ca 0.29 -1.63 -0.21 0.00 -0.26 0.00 0.00 60.65 58.84 3dk1 s ILE 54 Cb -0.10 -1.60 -0.05 0.00 1.25 0.00 0.00 42.46 41.96 3dk1 s ILE 54 CO 0.21 -0.15 0.60 -0.75 0.24 0.00 0.00 174.94 175.10 3dk1 s LYS 55 N -2.15 4.34 0.21 0.37 2.20 -1.26 -1.57 119.74 121.88 3dk1 s LYS 55 Ca 0.08 0.73 0.03 0.00 -0.36 0.00 0.00 55.97 56.46 3dk1 s LYS 55 Cb -0.09 -3.37 -0.05 0.00 -1.51 0.00 0.00 37.83 32.81 3dk1 s LYS 55 CO 0.05 0.29 -0.01 0.14 -0.36 0.00 0.00 175.35 175.45 3dk1 s VAL 56 N 0.09 0.99 -0.21 4.02 -7.23 0.12 -4.40 120.40 113.77 3dk1 s VAL 56 Ca 0.32 -2.03 -0.10 0.00 -1.81 0.00 0.00 61.98 58.35 3dk1 s VAL 56 Cb -0.18 -2.24 -0.05 0.00 0.56 0.00 0.00 36.38 34.47 3dk1 s VAL 56 CO 0.17 -0.40 0.15 -0.13 -0.31 0.00 0.00 175.10 174.57 3dk1 s ARG 57 N -3.86 4.15 -0.35 4.82 0.52 0.15 -1.37 118.95 123.02 3dk1 s ARG 57 Ca 0.26 -0.22 -0.15 0.00 -0.52 0.00 0.00 55.73 55.10 3dk1 s ARG 57 Cb 0.05 -3.46 -0.01 0.00 0.52 0.00 0.00 34.95 32.05 3dk1 s ARG 57 CO 0.07 0.21 0.33 -1.14 0.02 0.00 0.00 175.30 174.79 3dk1 s GLN 58 N 0.62 3.47 -0.19 3.54 0.74 0.48 -0.74 119.66 127.57 3dk1 s GLN 58 Ca 0.08 -0.55 -0.05 0.00 0.05 0.00 0.00 55.36 54.89 3dk1 s GLN 58 Cb -0.12 -3.83 -0.03 0.00 1.10 0.00 0.00 33.01 30.13 3dk1 s GLN 58 CO 0.01 -0.54 0.01 0.71 -0.55 0.00 0.00 175.29 174.92 3dk1 s TYR 59 N 1.92 3.08 0.26 1.67 1.51 -0.36 -1.91 117.35 123.51 3dk1 s TYR 59 Ca 0.10 -0.30 0.03 0.00 -1.01 0.00 0.00 57.07 55.88 3dk1 s TYR 59 Cb -0.17 -2.06 -0.03 0.00 -0.11 0.00 0.00 41.96 39.58 3dk1 s TYR 59 CO 0.11 -0.12 0.41 -0.51 -1.11 0.00 0.00 175.55 174.34 3dk1 s ASP 60 N 0.76 6.32 -1.23 2.29 1.01 -1.26 -0.89 116.67 123.67 3dk1 s ASP 60 Ca 0.01 0.24 -0.01 0.00 0.71 0.00 0.00 52.55 53.49 3dk1 s ASP 60 Cb -0.14 -1.94 -0.01 0.00 1.01 0.00 0.00 42.92 41.85 3dk1 s ASP 60 CO 0.02 -0.12 0.85 0.00 0.21 0.00 0.00 175.17 176.12 3dk1 n GLN 61 N -1.34 -5.20 -4.03 8.23 6.02 -1.16 -4.91 117.38 114.99 3dk1 n GLN 61 Ca -0.07 0.73 -0.35 0.00 -0.01 0.00 0.00 57.00 57.30 3dk1 n GLN 61 Cb 0.56 -5.48 -0.09 0.00 1.02 0.00 0.00 30.24 26.25 3dk1 n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 3dk1 s ILE 62 N -3.51 4.83 -0.02 5.09 -1.09 -0.11 -4.85 121.20 121.55 3dk1 s ILE 62 Ca 0.06 -0.03 -0.19 0.00 -2.23 0.00 0.00 60.65 58.27 3dk1 s ILE 62 Cb -0.01 -3.15 -0.05 0.00 -1.58 0.00 0.00 42.46 37.66 3dk1 s ILE 62 CO 0.77 0.50 0.53 -0.63 -1.23 0.00 0.00 174.94 174.89 3dk1 s ILE 63 N 0.03 4.97 0.12 2.92 1.01 -1.26 -1.51 121.20 127.47 3dk1 s ILE 63 Ca 0.06 1.11 0.08 0.00 0.00 0.00 0.00 60.65 61.90 3dk1 s ILE 63 Cb -0.12 -3.86 -0.04 0.00 0.01 0.00 0.00 42.46 38.45 3dk1 s ILE 63 CO 0.01 0.44 -0.21 -0.63 0.00 0.00 0.00 174.94 174.56 3dk1 s ILE 64 N -0.28 1.75 -0.25 2.92 1.01 -0.82 -4.51 121.20 121.02 3dk1 s ILE 64 Ca 0.28 -1.62 -0.07 0.00 0.00 0.00 0.00 60.65 59.24 3dk1 s ILE 64 Cb -0.17 -1.63 -0.02 0.00 0.01 0.00 0.00 42.46 40.65 3dk1 s ILE 64 CO 0.15 -0.11 0.05 -0.70 0.00 0.00 0.00 174.94 174.34 3dk1 s GLU 65 N -2.09 3.59 -0.26 2.79 2.12 -0.52 -1.05 118.70 123.28 3dk1 s GLU 65 Ca 0.08 -0.51 0.01 0.00 0.36 0.00 0.00 54.97 54.91 3dk1 s GLU 65 Cb -0.09 -3.27 0.05 0.00 0.26 0.00 0.00 34.13 31.07 3dk1 s GLU 65 CO 0.05 -0.20 -0.09 0.42 -0.54 0.00 0.00 175.26 174.90 3dk1 s ILE 66 N 1.59 2.43 -1.69 -3.70 1.01 0.24 -0.72 121.20 120.35 3dk1 s ILE 66 Ca 0.06 -1.40 -0.16 0.00 0.00 0.00 0.00 60.65 59.16 3dk1 s ILE 66 Cb -0.15 -2.34 0.14 0.00 0.01 0.00 0.00 42.46 40.12 3dk1 s ILE 66 CO 0.02 0.07 0.61 0.00 0.00 0.00 0.00 174.94 175.65 3dk1 n ALA 67 N 4.53 -1.42 -0.71 9.38 0.00 -0.33 -0.72 120.51 131.24 3dk1 n ALA 67 Ca -0.15 -0.13 0.00 0.00 0.00 0.00 0.00 53.44 53.16 3dk1 n ALA 67 Cb 0.44 -2.72 0.00 0.00 0.00 0.00 0.00 19.45 17.17 3dk1 n ALA 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3dk1 n GLY 68 N -1.52 0.80 3.35 0.00 0.00 -1.26 -5.03 105.19 101.53 3dk1 n GLY 68 Ca -0.01 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.66 3dk1 n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3dk1 s HIS 69 N -3.06 2.98 0.20 1.61 4.02 0.10 -5.08 115.29 116.05 3dk1 s HIS 69 Ca 0.00 -0.78 -0.28 0.00 1.02 0.00 0.00 55.06 55.02 3dk1 s HIS 69 Cb 0.00 -2.11 -0.08 0.00 -1.02 0.00 0.00 32.58 29.36 3dk1 s HIS 69 CO 0.00 -0.46 0.87 0.21 1.02 0.00 0.00 174.74 176.38 3dk1 s LYS 70 N 1.40 4.72 0.22 1.40 2.20 -1.26 -0.59 119.74 127.83 3dk1 s LYS 70 Ca 0.05 1.35 0.00 0.00 -0.36 0.00 0.00 55.97 57.00 3dk1 s LYS 70 Cb -0.14 -3.28 -0.04 0.00 -1.51 0.00 0.00 37.83 32.85 3dk1 s LYS 70 CO -0.01 0.51 0.14 0.00 -0.36 0.00 0.00 175.35 175.63 3dk1 s ALA 71 N -1.04 1.31 0.01 3.13 0.00 -0.22 -4.88 121.76 120.07 3dk1 s ALA 71 Ca 0.39 -1.75 0.01 0.00 0.00 0.00 0.00 51.96 50.61 3dk1 s ALA 71 Cb -0.25 1.36 -0.01 0.00 0.00 0.00 0.00 23.12 24.23 3dk1 s ALA 71 CO 0.29 -0.58 -0.04 -1.50 0.00 0.00 0.00 175.76 173.93 3dk1 s ILE 72 N -4.04 0.30 -1.17 0.00 2.07 -1.26 -1.95 121.20 115.14 3dk1 s ILE 72 Ca 0.39 -0.40 0.00 0.00 -1.41 0.00 0.00 60.65 59.23 3dk1 s ILE 72 Cb 0.07 -0.30 0.00 0.00 0.13 0.00 0.00 42.46 42.35 3dk1 s ILE 72 CO 0.14 -0.07 0.00 0.61 -1.91 0.00 0.00 174.94 173.71 3dk1 n GLY 73 N 2.57 -1.06 3.75 1.50 0.00 -0.57 -4.93 105.19 106.45 3dk1 n GLY 73 Ca -0.16 -0.85 -0.40 0.00 0.00 0.00 0.00 46.02 44.61 3dk1 n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3dk1 s THR 74 N -3.00 4.05 -0.07 2.61 2.01 -1.26 -0.93 115.64 119.04 3dk1 s THR 74 Ca 0.00 1.95 0.03 0.00 0.31 0.00 0.00 61.69 63.98 3dk1 s THR 74 Cb 0.00 -4.24 0.01 0.00 0.01 0.00 0.00 72.50 68.27 3dk1 s THR 74 CO 0.00 0.42 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.49 3dk1 s VAL 75 N -0.86 1.51 -0.11 3.82 1.01 -0.07 -4.50 120.40 121.20 3dk1 s VAL 75 Ca 0.43 -0.71 -0.11 0.00 0.00 0.00 0.00 61.98 61.60 3dk1 s VAL 75 Cb -0.27 -1.33 -0.05 0.00 0.00 0.00 0.00 36.38 34.74 3dk1 s VAL 75 CO 0.33 0.44 0.24 -0.76 0.00 0.00 0.00 175.10 175.35 3dk1 s LEU 76 N 0.45 4.34 -0.12 3.92 1.43 -0.21 -1.23 118.68 127.27 3dk1 s LEU 76 Ca -0.14 0.56 0.02 0.00 -1.03 0.00 0.00 54.13 53.54 3dk1 s LEU 76 Cb -0.16 -2.28 0.01 0.00 0.03 0.00 0.00 46.19 43.80 3dk1 s LEU 76 CO 0.05 0.27 -0.17 -0.69 0.23 0.00 0.00 176.35 176.04 3dk1 s VAL 77 N -0.44 1.68 -0.37 -1.59 1.01 0.08 -0.61 120.40 120.16 3dk1 s VAL 77 Ca 0.17 -0.75 0.00 0.00 0.00 0.00 0.00 61.98 61.39 3dk1 s VAL 77 Cb -0.13 -1.51 0.00 0.00 0.00 0.00 0.00 36.38 34.74 3dk1 s VAL 77 CO 0.05 0.48 0.00 0.61 0.00 0.00 0.00 175.10 176.24 3dk1 n GLY 78 N 4.15 -1.25 2.23 4.51 0.00 -0.62 -0.67 105.19 113.54 3dk1 n GLY 78 Ca -0.19 -0.83 -0.31 0.00 0.00 0.00 0.00 46.02 44.69 3dk1 n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3dk1 n PRO 79 N -0.00 3.22 -2.53 1.61 -0.04 -1.26 -3.20 135.00 132.79 3dk1 n PRO 79 Ca 0.00 -1.93 -0.40 0.00 -0.04 0.00 0.00 63.50 61.14 3dk1 n PRO 79 Cb 0.00 -2.53 -0.05 0.00 -0.04 0.00 0.00 33.50 30.88 3dk1 n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 3dk1 s THR 80 N 1.49 3.62 -0.71 0.52 -1.32 -1.26 -4.96 115.64 113.01 3dk1 s THR 80 Ca 0.68 1.59 0.22 0.00 -1.21 0.00 0.00 61.69 62.96 3dk1 s THR 80 Cb 0.23 -3.99 0.21 0.00 -1.51 0.00 0.00 72.50 67.44 3dk1 s THR 80 CO -0.05 0.34 1.67 -0.81 -2.21 0.00 0.00 174.62 173.56 3dk1 n PRO 81 N 1.10 0.13 -3.82 7.08 -0.04 -1.26 -4.69 135.00 133.49 3dk1 n PRO 81 Ca -0.01 0.31 -0.12 0.00 -0.04 0.00 0.00 63.50 63.64 3dk1 n PRO 81 Cb 0.46 -1.72 -0.11 0.00 -0.04 0.00 0.00 33.50 32.09 3dk1 n PRO 81 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 3dk1 s VAL 82 N -3.17 0.04 0.10 0.52 1.01 -1.26 -5.10 120.40 112.54 3dk1 s VAL 82 Ca 0.07 -0.36 -0.30 0.00 0.00 0.00 0.00 61.98 61.38 3dk1 s VAL 82 Cb 0.11 -0.40 -0.06 0.00 0.00 0.00 0.00 36.38 36.02 3dk1 s VAL 82 CO 0.39 -0.20 1.14 0.20 0.00 0.00 0.00 175.10 176.64 3dk1 s ASN 83 N -0.73 7.17 -0.12 3.32 0.01 -1.26 -4.73 114.94 118.60 3dk1 s ASN 83 Ca -0.08 2.01 0.01 0.00 -0.71 0.00 0.00 52.86 54.08 3dk1 s ASN 83 Cb -0.05 -2.59 0.02 0.00 0.41 0.00 0.00 41.25 39.05 3dk1 s ASN 83 CO 0.01 -0.36 -0.13 -0.63 -1.51 0.00 0.00 177.10 174.48 3dk1 s ILE 84 N 0.58 1.41 -0.38 0.60 1.01 0.39 -1.04 121.20 123.76 3dk1 s ILE 84 Ca 0.55 -0.56 -0.18 0.00 0.00 0.00 0.00 60.65 60.45 3dk1 s ILE 84 Cb -0.29 -1.32 0.01 0.00 0.01 0.00 0.00 42.46 40.87 3dk1 s ILE 84 CO 0.31 0.43 0.52 -0.63 0.00 0.00 0.00 174.94 175.57 3dk1 s ILE 85 N 1.29 4.99 0.68 2.92 -1.09 0.30 -1.08 121.20 129.21 3dk1 s ILE 85 Ca -0.01 0.13 0.04 0.00 -2.23 0.00 0.00 60.65 58.59 3dk1 s ILE 85 Cb -0.14 -4.03 0.13 0.00 -1.58 0.00 0.00 42.46 36.84 3dk1 s ILE 85 CO -0.06 -0.34 0.94 0.61 -1.23 0.00 0.00 174.94 174.85 3dk1 n GLY 86 N 4.92 1.21 0.31 6.18 0.00 -1.24 -1.07 105.19 115.50 3dk1 n GLY 86 Ca -0.05 -2.12 0.09 0.00 0.00 0.00 0.00 46.02 43.94 3dk1 n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3dk1 h ARG 87 N 0.00 0.25 -0.02 1.61 3.08 -0.80 -0.88 114.38 117.62 3dk1 h ARG 87 Ca -0.31 -0.02 0.01 0.00 0.07 0.00 0.00 59.98 59.73 3dk1 h ARG 87 Cb 1.26 -0.06 -0.00 0.00 0.08 0.00 0.00 29.97 31.26 3dk1 h ARG 87 CO 0.38 0.17 0.02 -2.95 -1.07 0.00 0.00 179.97 176.51 3dk1 h ASN 88 N 0.26 0.00 0.00 7.04 -1.07 -1.74 -1.71 115.58 118.36 3dk1 h ASN 88 Ca 0.13 0.00 -0.27 0.00 0.07 0.00 0.00 56.30 56.23 3dk1 h ASN 88 Cb 0.21 0.00 -0.05 0.00 -2.07 0.00 0.00 38.32 36.41 3dk1 h ASN 88 CO -0.03 0.00 -2.04 0.18 0.07 0.00 0.00 177.43 175.61 3dk1 n LEU 89 N -4.05 0.00 -0.26 6.14 4.77 -0.69 -4.46 117.00 118.45 3dk1 n LEU 89 Ca -0.03 0.00 0.03 0.00 -0.03 0.00 0.00 56.01 55.99 3dk1 n LEU 89 Cb 0.11 0.36 0.26 0.00 -2.33 0.00 0.00 43.42 41.82 3dk1 n LEU 89 CO 0.29 0.36 1.24 -0.07 -1.33 0.00 0.00 177.39 177.89 3dk1 h LEU 90 N 0.00 0.86 -1.23 2.23 3.38 -0.90 -1.59 115.31 118.05 3dk1 h LEU 90 Ca -0.40 -0.00 0.02 0.00 0.09 0.00 0.00 57.88 57.59 3dk1 h LEU 90 Cb 1.90 -0.19 -0.04 0.00 0.09 0.00 0.00 40.66 42.41 3dk1 h LEU 90 CO 0.02 0.58 0.53 0.71 0.09 0.00 0.00 178.44 180.37 3dk1 h THR 91 N 0.99 1.17 0.00 0.22 1.35 -1.54 -1.88 112.91 113.21 3dk1 h THR 91 Ca 0.34 -0.36 -0.06 0.00 -0.55 0.00 0.00 66.41 65.78 3dk1 h THR 91 Cb 0.10 0.04 -0.01 0.00 -1.73 0.00 0.00 68.15 66.55 3dk1 h THR 91 CO -0.11 0.19 -0.30 1.56 -0.25 0.00 0.00 175.52 176.62 3dk1 h GLN 92 N 1.04 0.00 -0.36 4.72 1.08 -1.51 -1.66 115.11 118.43 3dk1 h GLN 92 Ca 0.30 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.50 3dk1 h GLN 92 Cb -0.06 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.37 3dk1 h GLN 92 CO -0.08 0.30 0.00 0.44 -0.95 0.00 0.00 178.83 178.54 3dk1 n ILE 93 N -3.53 0.47 -2.04 2.54 -5.35 -1.09 -4.95 119.36 105.40 3dk1 n ILE 93 Ca -0.00 -0.61 -0.06 0.00 -0.27 0.00 0.00 62.75 61.81 3dk1 n ILE 93 Cb 0.45 0.62 -0.00 0.00 -1.74 0.00 0.00 39.64 38.96 3dk1 n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3dk1 n GLY 94 N 1.35 0.18 3.74 3.28 0.00 -0.62 -5.00 105.19 108.11 3dk1 n GLY 94 Ca 0.18 -0.67 -0.41 0.00 0.00 0.00 0.00 46.02 45.12 3dk1 n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3dk1 s ALA 95 N -2.27 3.38 0.11 4.61 0.00 -0.73 -5.04 121.76 121.82 3dk1 s ALA 95 Ca 0.00 0.83 0.04 0.00 0.00 0.00 0.00 51.96 52.83 3dk1 s ALA 95 Cb 0.00 -3.36 -0.04 0.00 0.00 0.00 0.00 23.12 19.72 3dk1 s ALA 95 CO 0.00 -0.23 -0.11 0.95 0.00 0.00 0.00 175.76 176.36 3dk1 s THR 96 N -0.19 1.07 -0.18 0.00 -4.23 -1.26 -4.72 115.64 106.13 3dk1 s THR 96 Ca 0.50 -1.71 -0.16 0.00 -1.18 0.00 0.00 61.69 59.14 3dk1 s THR 96 Cb -0.30 -1.47 -0.04 0.00 1.34 0.00 0.00 72.50 72.03 3dk1 s THR 96 CO 0.35 -0.55 0.39 -0.76 -0.54 0.00 0.00 174.62 173.51 3dk1 s LEU 97 N -2.54 4.20 -0.06 4.79 1.43 -1.26 -5.09 118.68 120.15 3dk1 s LEU 97 Ca 0.08 0.57 0.02 0.00 -1.03 0.00 0.00 54.13 53.77 3dk1 s LEU 97 Cb -0.03 -2.52 0.01 0.00 0.03 0.00 0.00 46.19 43.69 3dk1 s LEU 97 CO 0.01 -0.03 -0.12 0.20 0.23 0.00 0.00 176.35 176.64 3dk1 s ASN 98 N 0.85 1.70 0.00 2.29 0.01 -1.26 -5.30 114.94 113.23 3dk1 s ASN 98 Ca 0.20 -0.28 0.00 0.00 -0.71 0.00 0.00 52.86 52.06 3dk1 s ASN 98 Cb -0.14 -0.75 0.00 0.00 0.41 0.00 0.00 41.25 40.76 3dk1 s ASN 98 CO 0.07 0.04 0.00 2.22 -1.51 0.00 0.00 177.10 177.92