#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2dk3 n SER 2 N 0.00 -0.39 -4.11 1.61 7.64 -1.26 -4.70 113.62 112.40 2dk3 n SER 2 Ca 0.00 1.57 -0.36 0.00 1.01 0.00 0.00 58.87 61.09 2dk3 n SER 2 Cb 0.00 -0.44 -0.07 0.00 -1.01 0.00 0.00 64.21 62.69 2dk3 n SER 2 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 2dk3 n SER 3 N -5.44 -1.60 -0.08 6.43 3.41 -1.26 -4.21 113.62 110.86 2dk3 n SER 3 Ca 0.13 -1.01 0.00 0.00 -0.26 0.00 0.00 58.87 57.74 2dk3 n SER 3 Cb 0.43 -1.41 0.00 0.00 -0.26 0.00 0.00 64.21 62.97 2dk3 n SER 3 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2dk3 n GLY 4 N -0.96 -0.08 3.07 5.00 0.00 -1.26 -5.07 105.19 105.89 2dk3 n GLY 4 Ca 0.10 -1.16 -0.31 0.00 0.00 0.00 0.00 46.02 44.66 2dk3 n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2dk3 s SER 5 N -0.15 2.78 0.38 1.61 0.01 -1.26 -5.13 113.70 111.94 2dk3 s SER 5 Ca 0.00 -0.52 0.07 0.00 1.31 0.00 0.00 55.95 56.81 2dk3 s SER 5 Cb 0.00 -1.26 -0.07 0.00 0.21 0.00 0.00 66.02 64.90 2dk3 s SER 5 CO 0.00 -0.01 -0.01 -0.55 0.41 0.00 0.00 173.24 173.08 2dk3 s SER 6 N 1.22 3.63 0.00 2.44 0.15 -1.26 -5.15 113.70 114.73 2dk3 s SER 6 Ca 0.00 -1.32 0.00 0.00 0.70 0.00 0.00 55.95 55.33 2dk3 s SER 6 Cb -0.14 -0.34 0.00 0.00 -1.71 0.00 0.00 66.02 63.83 2dk3 s SER 6 CO -0.08 -0.40 0.00 0.61 1.20 0.00 0.00 173.24 174.57 2dk3 n GLY 7 N -0.88 1.73 0.00 9.45 0.00 -1.26 -5.03 105.19 109.20 2dk3 n GLY 7 Ca -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 45.96 2dk3 n GLY 7 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 173.32 174.87 2dk3 n VAL 8 N -0.19 0.00 -0.08 1.61 3.14 -1.26 -4.80 118.33 116.76 2dk3 n VAL 8 Ca 0.00 0.00 -0.08 0.00 -2.96 0.00 0.00 64.34 61.30 2dk3 n VAL 8 Cb 0.00 -0.59 -0.12 0.00 -1.06 0.00 0.00 33.84 32.07 2dk3 n VAL 8 CO 0.00 0.00 0.00 -2.11 -6.46 0.00 0.00 176.83 168.26 2dk3 n ARG 9 N -1.96 1.35 -1.68 1.45 1.85 -1.26 -4.55 116.66 111.85 2dk3 n ARG 9 Ca 0.00 0.01 -0.34 0.00 -1.00 0.00 0.00 57.85 56.51 2dk3 n ARG 9 Cb 0.39 -1.40 0.01 0.00 -1.05 0.00 0.00 32.46 30.41 2dk3 n ARG 9 CO 0.00 0.00 0.00 0.43 -0.01 0.00 0.00 177.63 178.05 2dk3 n SER 10 N -2.64 7.17 -0.05 2.89 7.64 -1.26 -4.54 113.62 122.83 2dk3 n SER 10 Ca -0.26 -3.60 -0.18 0.00 1.01 0.00 0.00 58.87 55.83 2dk3 n SER 10 Cb 0.99 -1.11 -0.13 0.00 -1.01 0.00 0.00 64.21 62.95 2dk3 n SER 10 CO 0.00 0.00 0.00 -0.61 -3.01 0.00 0.00 175.04 171.42 2dk3 h GLN 11 N 2.84 0.07 -0.98 1.43 4.15 -1.87 -3.35 115.11 117.40 2dk3 h GLN 11 Ca 0.50 -0.13 0.17 0.00 0.77 0.00 0.00 58.65 59.97 2dk3 h GLN 11 Cb 0.36 0.05 -0.09 0.00 0.21 0.00 0.00 27.48 28.00 2dk3 h GLN 11 CO 1.24 1.06 0.61 -0.24 -1.93 0.00 0.00 178.83 179.58 2dk3 h VAL 12 N -0.81 0.76 -0.06 2.39 3.04 -1.95 0.30 116.25 119.92 2dk3 h VAL 12 Ca -0.18 -0.26 0.02 0.00 -1.01 0.00 0.00 66.70 65.27 2dk3 h VAL 12 Cb 1.30 -0.06 -0.00 0.00 -2.01 0.00 0.00 31.29 30.51 2dk3 h VAL 12 CO -0.04 0.14 0.26 -0.07 -1.01 0.00 0.00 177.57 176.85 2dk3 h LEU 13 N 0.76 0.00 -0.66 3.16 3.38 -1.91 0.45 115.31 120.49 2dk3 h LEU 13 Ca 0.53 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 58.45 2dk3 h LEU 13 Cb 0.83 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.57 2dk3 h LEU 13 CO -0.31 0.00 -0.27 0.11 0.09 0.00 0.00 178.44 178.07 2dk3 h LYS 14 N 0.00 0.00 0.00 1.13 1.57 -0.57 -3.12 116.57 115.58 2dk3 h LYS 14 Ca 0.03 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.81 2dk3 h LYS 14 Cb 0.55 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.86 2dk3 h LYS 14 CO -0.00 0.27 -1.66 0.66 -0.57 0.00 0.00 179.45 178.14 2dk3 n TYR 15 N -3.29 0.02 -1.57 -1.35 4.02 0.15 -4.83 117.16 110.31 2dk3 n TYR 15 Ca 0.01 0.01 -0.13 0.00 -0.01 0.00 0.00 57.90 57.77 2dk3 n TYR 15 Cb 0.53 -0.35 -0.09 0.00 -0.02 0.00 0.00 39.34 39.40 2dk3 n TYR 15 CO 0.00 0.00 0.00 -1.33 -1.01 0.00 0.00 176.86 174.52 2dk3 n MET 16 N -2.03 0.34 -4.30 -0.72 2.81 -0.55 -4.87 117.12 107.81 2dk3 n MET 16 Ca -0.01 -1.23 -0.21 0.00 -1.81 0.00 0.00 57.70 54.43 2dk3 n MET 16 Cb 0.49 -3.80 -0.11 0.00 -0.71 0.00 0.00 33.22 29.09 2dk3 n MET 16 CO 0.00 0.00 0.00 0.14 1.51 0.00 0.00 175.97 177.62 2dk3 s VAL 17 N 16.01 1.66 -0.80 2.03 -7.23 -1.26 -3.94 120.40 126.87 2dk3 s VAL 17 Ca 0.88 -1.80 -0.25 0.00 -1.81 0.00 0.00 61.98 58.99 2dk3 s VAL 17 Cb -0.10 -1.71 -0.04 0.00 0.56 0.00 0.00 36.38 35.10 2dk3 s VAL 17 CO 0.13 -0.31 1.92 -2.16 -0.31 0.00 0.00 175.10 174.37 2dk3 s PRO 18 N -2.63 2.58 0.00 4.82 0.04 -1.26 -2.37 135.00 136.18 2dk3 s PRO 18 Ca 0.12 0.03 0.00 0.00 0.04 0.00 0.00 61.00 61.19 2dk3 s PRO 18 Cb -0.06 -4.83 0.00 0.00 0.04 0.00 0.00 34.50 29.65 2dk3 s PRO 18 CO 0.05 -3.16 0.00 0.41 0.04 0.00 0.00 177.00 174.35 2dk3 n GLY 19 N 6.45 -0.21 2.65 0.56 0.00 0.47 -4.82 105.19 110.28 2dk3 n GLY 19 Ca 0.33 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 46.19 2dk3 n GLY 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2dk3 n ALA 20 N 0.00 -0.10 -2.75 4.61 0.00 -1.00 -4.88 120.51 116.40 2dk3 n ALA 20 Ca 0.00 -1.31 -0.34 0.00 0.00 0.00 0.00 53.44 51.79 2dk3 n ALA 20 Cb 0.00 0.17 -0.11 0.00 0.00 0.00 0.00 19.45 19.51 2dk3 n ALA 20 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 2dk3 s ARG 21 N -4.39 3.18 0.08 0.00 1.81 -1.26 -2.32 118.95 116.05 2dk3 s ARG 21 Ca 0.46 -0.48 -0.08 0.00 -1.72 0.00 0.00 55.73 53.92 2dk3 s ARG 21 Cb -0.02 -2.80 -0.01 0.00 -0.45 0.00 0.00 34.95 31.67 2dk3 s ARG 21 CO 0.31 0.53 0.16 0.14 -0.68 0.00 0.00 175.30 175.76 2dk3 s VAL 22 N -0.41 0.15 0.33 3.52 -7.23 -1.20 -2.73 120.40 112.82 2dk3 s VAL 22 Ca 0.07 -1.23 0.06 0.00 -1.81 0.00 0.00 61.98 59.06 2dk3 s VAL 22 Cb -0.12 -1.30 -0.03 0.00 0.56 0.00 0.00 36.38 35.49 2dk3 s VAL 22 CO 0.02 -0.68 0.23 0.27 -0.31 0.00 0.00 175.10 174.63 2dk3 s ILE 23 N -3.67 0.13 0.22 -0.62 -4.36 0.72 -0.23 121.20 113.40 2dk3 s ILE 23 Ca 0.04 -2.00 -0.32 0.00 -0.26 0.00 0.00 60.65 58.11 2dk3 s ILE 23 Cb 0.04 -2.47 -0.14 0.00 1.25 0.00 0.00 42.46 41.15 2dk3 s ILE 23 CO -0.10 0.00 1.43 0.54 0.24 0.00 0.00 174.94 177.05 2dk3 n ARG 24 N -0.64 2.03 -3.97 0.37 1.74 -1.26 -2.07 116.66 112.86 2dk3 n ARG 24 Ca 0.04 0.72 -0.23 0.00 -0.77 0.00 0.00 57.85 57.62 2dk3 n ARG 24 Cb 0.63 -2.40 -0.02 0.00 -1.02 0.00 0.00 32.46 29.65 2dk3 n ARG 24 CO 0.00 0.00 0.00 0.20 -1.52 0.00 0.00 177.63 176.31 2dk3 s GLY 25 N 0.39 1.36 0.33 -0.13 0.00 0.36 -4.59 107.32 105.04 2dk3 s GLY 25 Ca 0.70 -1.18 0.12 0.00 0.00 0.00 0.00 44.72 44.37 2dk3 s GLY 25 CO 0.48 -1.19 1.65 1.41 0.00 0.00 0.00 173.10 175.45 2dk3 h LEU 26 N 1.47 0.35 -4.04 0.66 -0.00 -1.80 0.23 115.31 112.18 2dk3 h LEU 26 Ca -0.51 0.20 -0.35 0.00 -0.00 0.00 0.00 57.88 57.22 2dk3 h LEU 26 Cb 1.22 0.19 -0.13 0.00 -0.00 0.00 0.00 40.66 41.94 2dk3 h LEU 26 CO 0.63 -0.17 0.19 0.47 -0.00 0.00 0.00 178.44 179.55 2dk3 n ASP 27 N -5.12 6.10 -4.56 -0.43 8.00 -1.12 -4.84 116.55 114.58 2dk3 n ASP 27 Ca 0.30 -2.94 -0.43 0.00 0.71 0.00 0.00 54.79 52.43 2dk3 n ASP 27 Cb 0.94 -1.23 -0.01 0.00 -0.02 0.00 0.00 41.12 40.81 2dk3 n ASP 27 CO 0.00 0.00 0.00 0.86 -0.39 0.00 0.00 177.20 177.67 2dk3 s TRP 28 N -0.98 2.86 -0.00 1.24 -0.11 0.82 -4.12 118.94 118.64 2dk3 s TRP 28 Ca 0.50 -1.58 -0.01 0.00 1.22 0.00 0.00 56.10 56.22 2dk3 s TRP 28 Cb 0.31 -4.67 -0.06 0.00 -1.50 0.00 0.00 33.47 27.54 2dk3 s TRP 28 CO -0.10 -1.76 2.39 0.36 -4.62 0.00 0.00 176.95 173.22 2dk3 n LYS 29 N 8.02 1.25 -4.36 5.86 -0.00 -1.26 -4.82 118.16 122.85 2dk3 n LYS 29 Ca 0.44 -0.26 -0.18 0.00 -0.00 0.00 0.00 58.31 58.31 2dk3 n LYS 29 Cb 0.46 -1.25 -0.10 0.00 -0.00 0.00 0.00 35.03 34.14 2dk3 n LYS 29 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.40 175.82 2dk3 s TRP 30 N 0.22 1.69 0.00 5.58 0.52 -1.26 -5.11 118.94 120.58 2dk3 s TRP 30 Ca 0.17 -1.02 0.00 0.00 0.02 0.00 0.00 56.10 55.27 2dk3 s TRP 30 Cb 0.08 -1.03 0.00 0.00 -1.15 0.00 0.00 33.47 31.37 2dk3 s TRP 30 CO -0.00 -0.12 0.00 0.54 0.02 0.00 0.00 176.95 177.39 2dk3 n ARG 31 N -0.52 0.00 -2.87 4.98 1.74 -1.26 -4.92 116.66 113.81 2dk3 n ARG 31 Ca -0.02 0.00 -0.18 0.00 -0.77 0.00 0.00 57.85 56.88 2dk3 n ARG 31 Cb 0.66 -0.18 -0.01 0.00 -1.02 0.00 0.00 32.46 31.90 2dk3 n ARG 31 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 2dk3 n ASP 32 N -1.93 2.17 0.01 0.55 8.00 -1.26 -4.86 116.55 119.23 2dk3 n ASP 32 Ca 0.00 -3.12 -0.09 0.00 0.71 0.00 0.00 54.79 52.30 2dk3 n ASP 32 Cb 0.00 -0.56 -0.13 0.00 -0.02 0.00 0.00 41.12 40.41 2dk3 n ASP 32 CO 0.00 0.00 0.00 1.56 -0.39 0.00 0.00 177.20 178.37 2dk3 h GLN 33 N 2.93 0.02 -0.04 -1.24 1.08 -2.01 -3.32 115.11 112.53 2dk3 h GLN 33 Ca 0.07 -0.03 -0.07 0.00 -1.45 0.00 0.00 58.65 57.17 2dk3 h GLN 33 Cb 0.96 0.01 -0.01 0.00 -0.05 0.00 0.00 27.48 28.39 2dk3 h GLN 33 CO 0.60 0.69 -0.29 0.22 -0.95 0.00 0.00 178.83 179.10 2dk3 h ASP 34 N 0.01 0.06 -4.96 1.46 1.82 -1.98 -3.38 116.42 109.44 2dk3 h ASP 34 Ca -0.20 -0.02 0.00 0.00 -0.39 0.00 0.00 57.03 56.42 2dk3 h ASP 34 Cb 1.94 -0.02 0.00 0.00 0.68 0.00 0.00 39.33 41.93 2dk3 h ASP 34 CO 0.10 0.36 0.00 0.61 -1.61 0.00 0.00 179.24 178.70 2dk3 n GLY 35 N -0.63 3.43 3.19 -0.78 0.00 -1.25 -0.81 105.19 108.34 2dk3 n GLY 35 Ca -0.02 -1.74 -0.33 0.00 0.00 0.00 0.00 46.02 43.93 2dk3 n GLY 35 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2dk3 s SER 36 N 0.00 3.38 0.96 1.61 0.15 -1.26 -1.58 113.70 116.95 2dk3 s SER 36 Ca 0.00 -0.56 -0.12 0.00 0.70 0.00 0.00 55.95 55.97 2dk3 s SER 36 Cb 0.00 -1.52 0.16 0.00 -1.71 0.00 0.00 66.02 62.96 2dk3 s SER 36 CO 0.00 0.04 1.09 -2.16 1.20 0.00 0.00 173.24 173.42 2dk3 s PRO 37 N 1.04 0.77 0.39 5.44 0.04 -1.26 -5.03 135.00 136.38 2dk3 s PRO 37 Ca -0.01 0.64 0.06 0.00 0.04 0.00 0.00 61.00 61.73 2dk3 s PRO 37 Cb -0.14 -1.77 0.00 0.00 0.04 0.00 0.00 34.50 32.63 2dk3 s PRO 37 CO -0.05 -2.53 0.55 1.14 0.04 0.00 0.00 177.00 176.14 2dk3 s GLN 38 N -4.95 2.96 0.00 4.56 -2.07 -0.61 -4.83 119.66 114.72 2dk3 s GLN 38 Ca 0.65 -1.05 0.00 0.00 -1.82 0.00 0.00 55.36 53.14 2dk3 s GLN 38 Cb -0.18 -2.75 0.00 0.00 -1.09 0.00 0.00 33.01 28.98 2dk3 s GLN 38 CO 0.57 -0.15 0.00 0.41 -1.32 0.00 0.00 175.29 174.80 2dk3 n GLY 39 N -1.81 -1.30 3.13 2.60 0.00 -1.26 -5.09 105.19 101.46 2dk3 n GLY 39 Ca 0.04 0.71 -0.17 0.00 0.00 0.00 0.00 46.02 46.60 2dk3 n GLY 39 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2dk3 s GLU 40 N 1.14 0.76 0.00 1.61 2.02 -1.26 -4.70 118.70 118.27 2dk3 s GLU 40 Ca 0.00 -0.82 0.00 0.00 0.02 0.00 0.00 54.97 54.17 2dk3 s GLU 40 Cb 0.00 -0.71 0.00 0.00 0.10 0.00 0.00 34.13 33.52 2dk3 s GLU 40 CO 0.00 0.16 0.00 0.41 0.02 0.00 0.00 175.26 175.85 2dk3 n GLY 41 N 1.56 4.54 3.04 -1.39 0.00 0.69 -4.33 105.19 109.30 2dk3 n GLY 41 Ca -0.20 -2.06 -0.02 0.00 0.00 0.00 0.00 46.02 43.73 2dk3 n GLY 41 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2dk3 s THR 42 N 1.20 -0.82 0.22 2.61 2.01 -1.22 -3.28 115.64 116.36 2dk3 s THR 42 Ca 0.00 -0.06 -0.31 0.00 0.31 0.00 0.00 61.69 61.63 2dk3 s THR 42 Cb 0.00 -0.94 -0.15 0.00 0.01 0.00 0.00 72.50 71.43 2dk3 s THR 42 CO 0.00 -0.08 1.21 0.52 -0.69 0.00 0.00 174.62 175.59 2dk3 n VAL 43 N 5.40 1.14 -0.03 3.82 0.31 -0.98 -1.75 118.33 126.23 2dk3 n VAL 43 Ca -0.01 -0.28 0.00 0.00 -0.01 0.00 0.00 64.34 64.04 2dk3 n VAL 43 Cb 0.51 -1.08 0.00 0.00 -0.91 0.00 0.00 33.84 32.35 2dk3 n VAL 43 CO 0.00 0.00 0.00 1.07 -1.32 0.00 0.00 176.83 176.58 2dk3 n THR 44 N 1.36 0.00 -4.17 2.52 5.66 -0.36 0.18 114.28 119.47 2dk3 n THR 44 Ca 0.13 -0.41 -0.18 0.00 -3.05 0.00 0.00 64.05 60.54 2dk3 n THR 44 Cb 0.28 1.03 -0.12 0.00 -1.55 0.00 0.00 70.33 69.97 2dk3 n THR 44 CO 0.00 0.00 0.00 -0.83 -3.05 0.00 0.00 175.07 171.19 2dk3 s GLY 45 N -0.68 0.86 -0.08 1.09 0.00 -0.81 -4.63 107.32 103.07 2dk3 s GLY 45 Ca 0.00 -1.00 -0.27 0.00 0.00 0.00 0.00 44.72 43.44 2dk3 s GLY 45 CO 0.00 -1.03 0.89 -0.54 0.00 0.00 0.00 173.10 172.41 2dk3 s GLU 46 N -1.77 4.44 -0.48 2.90 2.02 -1.26 -3.78 118.70 120.77 2dk3 s GLU 46 Ca -0.02 1.20 -0.36 0.00 0.02 0.00 0.00 54.97 55.81 2dk3 s GLU 46 Cb -0.10 -3.50 -0.14 0.00 0.10 0.00 0.00 34.13 30.49 2dk3 s GLU 46 CO 0.02 -0.14 2.26 -0.11 0.02 0.00 0.00 175.26 177.31 2dk3 n LEU 47 N 4.41 1.54 -4.22 1.80 7.94 -1.25 -4.68 117.00 122.54 2dk3 n LEU 47 Ca 0.05 0.39 -0.36 0.00 -1.11 0.00 0.00 56.01 54.98 2dk3 n LEU 47 Cb 0.50 -1.15 -0.13 0.00 0.53 0.00 0.00 43.42 43.17 2dk3 n LEU 47 CO 0.50 -0.80 -0.33 -1.38 -1.11 0.00 0.00 177.39 174.26 2dk3 s HIS 48 N 7.53 3.21 -1.48 1.96 -3.43 0.40 -4.60 115.29 118.87 2dk3 s HIS 48 Ca 1.15 -1.61 -0.05 0.00 -0.80 0.00 0.00 55.06 53.74 2dk3 s HIS 48 Cb -1.03 -2.15 0.01 0.00 -1.43 0.00 0.00 32.58 27.97 2dk3 s HIS 48 CO 0.52 -0.75 0.67 0.09 -2.00 0.00 0.00 174.74 173.27 2dk3 n ASN 49 N 4.70 -6.04 -0.10 7.38 3.02 -1.26 -2.09 115.26 120.86 2dk3 n ASN 49 Ca -0.14 -0.31 -0.01 0.00 -0.03 0.00 0.00 54.58 54.09 2dk3 n ASN 49 Cb 0.45 -4.83 -0.00 0.00 -0.61 0.00 0.00 39.78 34.79 2dk3 n ASN 49 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2dk3 n GLY 50 N -1.57 0.33 2.68 7.41 0.00 -1.26 -4.26 105.19 108.52 2dk3 n GLY 50 Ca -0.09 -0.85 -0.22 0.00 0.00 0.00 0.00 46.02 44.85 2dk3 n GLY 50 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 2dk3 s TRP 51 N -2.05 -0.06 0.00 1.61 0.52 -0.89 -1.93 118.94 116.15 2dk3 s TRP 51 Ca 0.00 -0.10 0.07 0.00 0.02 0.00 0.00 56.10 56.09 2dk3 s TRP 51 Cb 0.00 -0.54 -0.03 0.00 -1.15 0.00 0.00 33.47 31.75 2dk3 s TRP 51 CO 0.00 -0.61 -0.21 -1.50 0.02 0.00 0.00 176.95 174.66 2dk3 s ILE 52 N 2.24 2.55 0.17 2.03 -1.16 -1.20 -0.46 121.20 125.37 2dk3 s ILE 52 Ca 0.05 -1.09 -0.07 0.00 -0.51 0.00 0.00 60.65 59.04 2dk3 s ILE 52 Cb -0.16 -2.00 -0.06 0.00 0.61 0.00 0.00 42.46 40.85 2dk3 s ILE 52 CO -0.14 0.47 0.43 -1.81 -2.81 0.00 0.00 174.94 171.08 2dk3 s ASP 53 N -1.02 6.54 -0.11 4.50 1.11 -1.25 -2.12 116.67 124.33 2dk3 s ASP 53 Ca 0.12 0.71 -0.05 0.00 0.18 0.00 0.00 52.55 53.51 2dk3 s ASP 53 Cb -0.10 -2.14 0.05 0.00 1.07 0.00 0.00 42.92 41.79 2dk3 s ASP 53 CO 0.02 0.01 0.25 0.54 1.18 0.00 0.00 175.17 177.17 2dk3 s VAL 54 N -1.70 -0.04 -0.47 -1.27 0.11 -1.11 -1.22 120.40 114.70 2dk3 s VAL 54 Ca 0.43 0.15 -0.13 0.00 -2.93 0.00 0.00 61.98 59.50 2dk3 s VAL 54 Cb -0.12 -0.38 0.09 0.00 -1.53 0.00 0.00 36.38 34.44 2dk3 s VAL 54 CO 0.23 0.06 0.36 -0.89 -3.33 0.00 0.00 175.10 171.53 2dk3 s THR 55 N 1.26 4.75 0.46 5.04 2.01 -0.72 -3.08 115.64 125.36 2dk3 s THR 55 Ca -0.09 -1.36 -0.22 0.00 0.31 0.00 0.00 61.69 60.33 2dk3 s THR 55 Cb -0.10 -3.94 -0.08 0.00 0.01 0.00 0.00 72.50 68.39 2dk3 s THR 55 CO -0.09 -0.63 1.10 0.26 -0.69 0.00 0.00 174.62 174.57 2dk3 s TRP 56 N 1.52 2.99 -0.13 4.92 0.52 0.68 -3.43 118.94 126.02 2dk3 s TRP 56 Ca 0.04 1.58 0.25 0.00 0.02 0.00 0.00 56.10 57.98 2dk3 s TRP 56 Cb -0.25 -3.23 0.69 0.00 -1.15 0.00 0.00 33.47 29.53 2dk3 s TRP 56 CO 0.03 -1.11 1.73 -0.44 0.02 0.00 0.00 176.95 177.18 2dk3 h ASP 57 N 1.98 0.00 0.09 2.95 5.19 -1.84 -3.28 116.42 121.52 2dk3 h ASP 57 Ca -0.49 0.00 -0.37 0.00 -0.62 0.00 0.00 57.03 55.55 2dk3 h ASP 57 Cb 1.23 0.00 -0.05 0.00 0.18 0.00 0.00 39.33 40.69 2dk3 h ASP 57 CO 0.60 0.13 -2.24 0.00 -3.12 0.00 0.00 179.24 174.61 2dk3 n ALA 58 N -2.14 1.29 -2.35 3.45 0.00 -1.26 -5.00 120.51 114.50 2dk3 n ALA 58 Ca 0.02 -0.95 0.00 0.00 0.00 0.00 0.00 53.44 52.51 2dk3 n ALA 58 Cb 0.48 -0.37 0.00 0.00 0.00 0.00 0.00 19.45 19.57 2dk3 n ALA 58 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2dk3 n GLY 59 N 2.03 2.22 0.00 0.00 0.00 0.01 -4.59 105.19 104.86 2dk3 n GLY 59 Ca -0.37 -0.98 0.00 0.00 0.00 0.00 0.00 46.02 44.67 2dk3 n GLY 59 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2dk3 n GLY 60 N 5.00 1.90 3.05 -0.02 0.00 -1.26 -4.63 105.19 109.23 2dk3 n GLY 60 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.90 2dk3 n GLY 60 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2dk3 s SER 61 N 0.89 -0.07 0.04 1.61 1.04 -1.26 -0.23 113.70 115.73 2dk3 s SER 61 Ca 0.00 0.07 -0.27 0.00 0.48 0.00 0.00 55.95 56.22 2dk3 s SER 61 Cb 0.00 0.25 0.09 0.00 0.10 0.00 0.00 66.02 66.47 2dk3 s SER 61 CO 0.00 -0.18 0.87 0.21 0.98 0.00 0.00 173.24 175.12 2dk3 s ASN 62 N -0.55 -0.35 -0.06 7.02 3.84 -1.18 -4.97 114.94 118.69 2dk3 s ASN 62 Ca -0.06 -0.08 -0.20 0.00 0.21 0.00 0.00 52.86 52.72 2dk3 s ASN 62 Cb -0.04 0.43 -0.05 0.00 -0.55 0.00 0.00 41.25 41.04 2dk3 s ASN 62 CO 0.01 -0.72 0.58 -0.44 -2.79 0.00 0.00 177.10 173.74 2dk3 s SER 63 N -2.60 6.88 0.09 -4.21 0.01 -1.26 -2.76 113.70 109.85 2dk3 s SER 63 Ca 0.06 1.05 0.10 0.00 1.31 0.00 0.00 55.95 58.47 2dk3 s SER 63 Cb -0.01 -2.35 -0.04 0.00 0.21 0.00 0.00 66.02 63.84 2dk3 s SER 63 CO -0.07 0.02 -0.25 -0.31 0.41 0.00 0.00 173.24 173.04 2dk3 s TYR 64 N 0.30 2.36 -0.04 2.43 1.51 -0.90 -4.96 117.35 118.05 2dk3 s TYR 64 Ca 0.31 -0.37 -0.30 0.00 -1.01 0.00 0.00 57.07 55.70 2dk3 s TYR 64 Cb -0.17 -1.33 -0.06 0.00 -0.11 0.00 0.00 41.96 40.29 2dk3 s TYR 64 CO 0.15 0.26 1.59 1.03 -1.11 0.00 0.00 175.55 177.47 2dk3 s ARG 65 N -1.71 4.20 -0.14 -0.62 0.52 -1.26 -3.26 118.95 116.69 2dk3 s ARG 65 Ca 0.14 2.14 0.17 0.00 -0.52 0.00 0.00 55.73 57.65 2dk3 s ARG 65 Cb -0.10 -3.86 0.43 0.00 0.52 0.00 0.00 34.95 31.94 2dk3 s ARG 65 CO 0.05 -0.78 1.19 -1.33 0.02 0.00 0.00 175.30 174.45 2dk3 n MET 66 N 6.65 1.14 0.00 3.54 2.81 -0.81 -0.30 117.12 130.14 2dk3 n MET 66 Ca 0.16 -2.88 0.00 0.00 -1.81 0.00 0.00 57.70 53.17 2dk3 n MET 66 Cb 0.43 -1.04 0.00 0.00 -0.71 0.00 0.00 33.22 31.89 2dk3 n MET 66 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 2dk3 n GLY 67 N -0.43 1.23 0.28 3.03 0.00 -1.09 -4.83 105.19 103.39 2dk3 n GLY 67 Ca 0.15 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.19 2dk3 n GLY 67 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2dk3 n ALA 68 N 0.00 0.02 -0.60 4.61 0.00 -1.16 0.02 120.51 123.40 2dk3 n ALA 68 Ca 0.00 0.79 0.06 0.00 0.00 0.00 0.00 53.44 54.29 2dk3 n ALA 68 Cb 0.00 -0.41 0.12 0.00 0.00 0.00 0.00 19.45 19.16 2dk3 n ALA 68 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 2dk3 n GLU 69 N -5.17 2.34 -1.45 0.00 1.02 -1.26 -4.95 120.64 111.18 2dk3 n GLU 69 Ca 0.10 -2.22 0.00 0.00 -0.02 0.00 0.00 57.16 55.02 2dk3 n GLU 69 Cb 0.34 -1.37 0.00 0.00 -0.02 0.00 0.00 31.44 30.38 2dk3 n GLU 69 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2dk3 n GLY 70 N -0.70 0.59 3.03 0.62 0.00 0.10 -5.06 105.19 103.77 2dk3 n GLY 70 Ca 0.11 -0.80 -0.29 0.00 0.00 0.00 0.00 46.02 45.05 2dk3 n GLY 70 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2dk3 s LYS 71 N -3.01 2.16 -0.55 1.61 -0.14 -1.26 -4.89 119.74 113.66 2dk3 s LYS 71 Ca 0.00 -0.52 -0.16 0.00 -1.36 0.00 0.00 55.97 53.92 2dk3 s LYS 71 Cb 0.00 -1.92 0.13 0.00 -1.68 0.00 0.00 37.83 34.36 2dk3 s LYS 71 CO 0.00 -0.14 0.52 -0.06 -0.76 0.00 0.00 175.35 174.91 2dk3 s PHE 72 N 1.22 3.25 -0.02 3.18 0.08 -1.25 -2.67 117.98 121.76 2dk3 s PHE 72 Ca -0.02 -1.29 0.11 0.00 0.12 0.00 0.00 56.93 55.86 2dk3 s PHE 72 Cb -0.14 -3.82 -0.09 0.00 -0.57 0.00 0.00 43.02 38.41 2dk3 s PHE 72 CO -0.05 -1.04 1.29 -0.44 -0.10 0.00 0.00 175.22 174.88 2dk3 h ASP 73 N 8.88 0.00 -2.44 1.36 5.19 -0.81 -2.97 116.42 125.62 2dk3 h ASP 73 Ca -0.29 0.00 -0.57 0.00 -0.62 0.00 0.00 57.03 55.55 2dk3 h ASP 73 Cb 1.10 0.00 -0.10 0.00 0.18 0.00 0.00 39.33 40.51 2dk3 h ASP 73 CO 1.04 0.76 -0.65 -0.76 -3.12 0.00 0.00 179.24 176.50 2dk3 s LEU 74 N -6.51 3.21 0.05 1.55 1.43 -1.26 0.13 118.68 117.29 2dk3 s LEU 74 Ca 0.02 -0.57 -0.21 0.00 -1.03 0.00 0.00 54.13 52.33 2dk3 s LEU 74 Cb 0.09 -1.78 0.05 0.00 0.03 0.00 0.00 46.19 44.57 2dk3 s LEU 74 CO 0.79 0.03 0.50 -1.59 0.23 0.00 0.00 176.35 176.31 2dk3 s LYS 75 N -3.42 1.02 0.42 1.70 -2.85 -0.88 -4.67 119.74 111.05 2dk3 s LYS 75 Ca 0.30 -0.29 -0.24 0.00 -1.00 0.00 0.00 55.97 54.74 2dk3 s LYS 75 Cb -0.07 0.47 -0.11 0.00 -2.06 0.00 0.00 37.83 36.05 2dk3 s LYS 75 CO 0.19 -0.37 0.86 1.28 0.10 0.00 0.00 175.35 177.41 2dk3 n LEU 76 N 0.37 1.76 -4.80 2.77 4.77 -1.26 -0.20 117.00 120.41 2dk3 n LEU 76 Ca -0.18 1.00 -0.33 0.00 -0.03 0.00 0.00 56.01 56.46 2dk3 n LEU 76 Cb 0.60 -1.27 0.00 0.00 -2.33 0.00 0.00 43.42 40.43 2dk3 n LEU 76 CO 0.19 -1.94 0.72 0.00 -1.33 0.00 0.00 177.39 175.03 2dk3 s ALA 77 N -1.33 2.75 -1.02 -1.18 0.00 -1.11 -4.42 121.76 115.45 2dk3 s ALA 77 Ca 0.64 0.47 -0.24 0.00 0.00 0.00 0.00 51.96 52.83 2dk3 s ALA 77 Cb -0.58 -3.25 -0.06 0.00 0.00 0.00 0.00 23.12 19.23 2dk3 s ALA 77 CO 0.57 -0.74 1.94 -1.25 0.00 0.00 0.00 175.76 176.28 2dk3 s PRO 78 N -3.86 2.53 0.00 0.00 0.04 -1.26 -2.30 135.00 130.15 2dk3 s PRO 78 Ca 0.65 -0.65 0.00 0.00 0.04 0.00 0.00 61.00 61.04 2dk3 s PRO 78 Cb -0.17 -5.14 0.00 0.00 0.04 0.00 0.00 34.50 29.24 2dk3 s PRO 78 CO 0.33 -3.63 0.00 0.41 0.04 0.00 0.00 177.00 174.15 2dk3 n GLY 79 N 6.43 1.34 0.07 0.56 0.00 -1.26 -5.06 105.19 107.27 2dk3 n GLY 79 Ca 0.42 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.36 2dk3 n GLY 79 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 2dk3 h TYR 80 N 0.00 0.00 -5.64 1.61 3.20 -1.84 -3.49 116.97 110.81 2dk3 h TYR 80 Ca 0.00 0.00 -0.32 0.00 3.14 0.00 0.00 58.73 61.55 2dk3 h TYR 80 Cb 0.00 0.00 0.17 0.00 1.54 0.00 0.00 36.73 38.44 2dk3 h TYR 80 CO 0.00 0.48 -0.79 0.45 -1.64 0.00 0.00 178.16 176.66 2dk3 n SER 81 N -4.65 -2.91 -1.44 -2.11 2.88 -1.26 -4.74 113.62 99.39 2dk3 n SER 81 Ca -0.09 -0.65 0.18 0.00 -1.33 0.00 0.00 58.87 56.98 2dk3 n SER 81 Cb 0.28 -5.07 -0.08 0.00 -0.75 0.00 0.00 64.21 58.60 2dk3 n SER 81 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2dk3 n GLY 82 N -1.18 -2.77 3.65 0.46 0.00 -1.26 -4.89 105.19 99.19 2dk3 n GLY 82 Ca -0.25 -1.03 -0.29 0.00 0.00 0.00 0.00 46.02 44.46 2dk3 n GLY 82 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2dk3 s PRO 83 N -3.61 -0.12 -0.46 1.61 0.04 -1.26 -4.89 135.00 126.32 2dk3 s PRO 83 Ca 0.00 0.33 -0.27 0.00 0.04 0.00 0.00 61.00 61.10 2dk3 s PRO 83 Cb 0.00 -1.69 -0.04 0.00 0.04 0.00 0.00 34.50 32.81 2dk3 s PRO 83 CO 0.00 -3.06 2.10 0.45 0.04 0.00 0.00 177.00 176.53 2dk3 s SER 84 N -3.57 5.11 0.32 6.66 0.15 -1.26 -4.95 113.70 116.16 2dk3 s SER 84 Ca 0.67 1.02 0.08 0.00 0.70 0.00 0.00 55.95 58.43 2dk3 s SER 84 Cb -0.16 -2.52 -0.04 0.00 -1.71 0.00 0.00 66.02 61.59 2dk3 s SER 84 CO 0.57 -2.37 0.12 -0.94 1.20 0.00 0.00 173.24 171.82 2dk3 s SER 85 N 9.24 4.74 0.00 5.45 1.04 -1.26 -5.31 113.70 127.60 2dk3 s SER 85 Ca 0.86 -0.69 0.00 0.00 0.48 0.00 0.00 55.95 56.60 2dk3 s SER 85 Cb -0.19 -0.82 0.00 0.00 0.10 0.00 0.00 66.02 65.11 2dk3 s SER 85 CO 0.27 -0.21 0.00 0.61 0.98 0.00 0.00 173.24 174.89