#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2dk3 s SER 2 N 0.00 5.66 -1.08 1.61 1.04 -1.26 -4.89 113.70 114.78 2dk3 s SER 2 Ca 0.00 2.37 -0.23 0.00 0.48 0.00 0.00 55.95 58.58 2dk3 s SER 2 Cb 0.00 -2.60 -0.04 0.00 0.10 0.00 0.00 66.02 63.48 2dk3 s SER 2 CO 0.00 -1.28 1.86 -0.55 0.98 0.00 0.00 173.24 174.26 2dk3 s SER 3 N -1.45 5.45 -0.09 7.02 0.15 -1.26 -4.88 113.70 118.65 2dk3 s SER 3 Ca 0.71 -1.38 -0.12 0.00 0.70 0.00 0.00 55.95 55.86 2dk3 s SER 3 Cb -0.30 -2.58 0.03 0.00 -1.71 0.00 0.00 66.02 61.46 2dk3 s SER 3 CO 0.35 -2.55 0.31 -0.83 1.20 0.00 0.00 173.24 171.71 2dk3 s GLY 4 N 6.61 -0.21 -0.03 9.45 0.00 -1.26 -5.16 107.32 116.72 2dk3 s GLY 4 Ca 0.65 0.73 0.00 0.00 0.00 0.00 0.00 44.72 46.11 2dk3 s GLY 4 CO 0.05 0.59 -0.01 -1.35 0.00 0.00 0.00 173.10 172.38 2dk3 s SER 5 N -0.23 0.59 0.62 1.64 1.04 -1.26 -5.14 113.70 110.96 2dk3 s SER 5 Ca -0.04 -0.05 -0.18 0.00 0.48 0.00 0.00 55.95 56.16 2dk3 s SER 5 Cb -0.03 -0.28 -0.03 0.00 0.10 0.00 0.00 66.02 65.78 2dk3 s SER 5 CO 0.01 -0.09 1.07 -0.24 0.98 0.00 0.00 173.24 174.97 2dk3 n SER 6 N 4.16 1.17 0.00 7.02 2.88 -1.26 -4.75 113.62 122.84 2dk3 n SER 6 Ca -0.25 0.81 0.00 0.00 -1.33 0.00 0.00 58.87 58.09 2dk3 n SER 6 Cb 0.50 -1.44 0.00 0.00 -0.75 0.00 0.00 64.21 62.52 2dk3 n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2dk3 n GLY 7 N 1.18 0.26 3.72 0.46 0.00 -1.26 -5.13 105.19 104.41 2dk3 n GLY 7 Ca 0.15 -0.02 -0.42 0.00 0.00 0.00 0.00 46.02 45.72 2dk3 n GLY 7 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2dk3 s VAL 8 N 0.00 3.88 0.15 1.61 0.11 -1.26 -4.94 120.40 119.94 2dk3 s VAL 8 Ca 0.00 1.42 -0.16 0.00 -2.93 0.00 0.00 61.98 60.32 2dk3 s VAL 8 Cb 0.00 -3.91 0.02 0.00 -1.53 0.00 0.00 36.38 30.96 2dk3 s VAL 8 CO 0.00 0.15 1.76 0.08 -3.33 0.00 0.00 175.10 173.76 2dk3 h ARG 9 N 6.27 0.60 -2.90 1.54 0.11 -2.03 -3.15 114.38 114.82 2dk3 h ARG 9 Ca -0.43 -0.07 -0.41 0.00 0.10 0.00 0.00 59.98 59.18 2dk3 h ARG 9 Cb 1.21 -0.12 -0.00 0.00 1.11 0.00 0.00 29.97 32.17 2dk3 h ARG 9 CO 0.79 0.48 2.15 -1.13 0.10 0.00 0.00 179.97 182.36 2dk3 n SER 10 N -4.71 6.01 -0.11 0.08 3.41 -1.26 -4.23 113.62 112.81 2dk3 n SER 10 Ca 0.01 -2.39 -0.25 0.00 -0.26 0.00 0.00 58.87 55.98 2dk3 n SER 10 Cb 0.08 -1.26 -0.11 0.00 -0.26 0.00 0.00 64.21 62.66 2dk3 n SER 10 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2dk3 n GLN 11 N 3.48 0.60 -0.04 4.33 10.64 -1.19 -4.37 117.38 130.82 2dk3 n GLN 11 Ca 0.53 0.39 -0.05 0.00 -1.83 0.00 0.00 57.00 56.04 2dk3 n GLN 11 Cb 0.35 -1.63 0.15 0.00 -0.86 0.00 0.00 30.24 28.26 2dk3 n GLN 11 CO 0.00 0.00 0.00 -0.24 -1.83 0.00 0.00 177.06 174.99 2dk3 h VAL 12 N -0.80 1.26 -0.28 -0.39 3.04 -1.89 -2.62 116.25 114.57 2dk3 h VAL 12 Ca -0.51 -1.25 0.08 0.00 -1.01 0.00 0.00 66.70 64.01 2dk3 h VAL 12 Cb 1.55 1.22 -0.01 0.00 -2.01 0.00 0.00 31.29 32.04 2dk3 h VAL 12 CO -0.25 0.41 0.40 -0.07 -1.01 0.00 0.00 177.57 177.05 2dk3 h LEU 13 N 0.57 0.00 -0.82 3.16 3.38 -1.87 0.59 115.31 120.32 2dk3 h LEU 13 Ca 0.09 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.97 2dk3 h LEU 13 Cb 0.66 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.39 2dk3 h LEU 13 CO 0.05 0.00 -0.40 0.11 0.09 0.00 0.00 178.44 178.29 2dk3 h LYS 14 N 0.00 0.00 0.00 1.13 1.57 -1.66 -3.07 116.57 114.54 2dk3 h LYS 14 Ca 0.13 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.91 2dk3 h LYS 14 Cb 0.94 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.25 2dk3 h LYS 14 CO -0.00 0.40 -1.43 0.66 -0.57 0.00 0.00 179.45 178.51 2dk3 n TYR 15 N -3.50 0.12 -1.31 -1.35 4.02 0.19 -4.77 117.16 110.55 2dk3 n TYR 15 Ca -0.00 0.03 -0.27 0.00 -0.01 0.00 0.00 57.90 57.66 2dk3 n TYR 15 Cb 0.54 -0.37 -0.11 0.00 -0.02 0.00 0.00 39.34 39.38 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 -2.00 0.39 -4.42 -0.72 2.81 -0.29 -4.83 117.12 108.06 2dk3 n MET 16 Ca -0.00 -1.63 -0.27 0.00 -1.81 0.00 0.00 57.70 53.99 2dk3 n MET 16 Cb 0.47 -3.44 -0.11 0.00 -0.71 0.00 0.00 33.22 29.42 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 12.74 2.40 -0.86 2.03 -7.23 -1.26 -3.61 120.40 124.61 2dk3 s VAL 17 Ca 0.75 -2.06 -0.25 0.00 -1.81 0.00 0.00 61.98 58.61 2dk3 s VAL 17 Cb 0.03 -2.16 -0.04 0.00 0.56 0.00 0.00 36.38 34.76 2dk3 s VAL 17 CO 0.22 -0.15 1.94 -2.16 -0.31 0.00 0.00 175.10 174.64 2dk3 s PRO 18 N -2.76 2.56 0.00 4.82 0.04 -1.25 -2.33 135.00 136.07 2dk3 s PRO 18 Ca 0.22 -0.14 0.00 0.00 0.04 0.00 0.00 61.00 61.11 2dk3 s PRO 18 Cb -0.08 -4.96 0.00 0.00 0.04 0.00 0.00 34.50 29.51 2dk3 s PRO 18 CO 0.11 -3.28 0.00 0.41 0.04 0.00 0.00 177.00 174.27 2dk3 n GLY 19 N 6.67 0.14 3.82 0.56 0.00 0.22 -4.81 105.19 111.79 2dk3 n GLY 19 Ca 0.37 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 46.15 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 -0.23 -2.79 4.61 0.00 -0.99 -4.85 120.51 116.27 2dk3 n ALA 20 Ca 0.00 -1.88 -0.33 0.00 0.00 0.00 0.00 53.44 51.23 2dk3 n ALA 20 Cb 0.00 0.22 -0.07 0.00 0.00 0.00 0.00 19.45 19.60 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 -5.27 3.08 0.18 0.00 1.81 -1.26 -1.75 118.95 115.74 2dk3 s ARG 21 Ca 0.68 -0.48 -0.13 0.00 -1.72 0.00 0.00 55.73 54.07 2dk3 s ARG 21 Cb -0.03 -2.87 0.01 0.00 -0.45 0.00 0.00 34.95 31.61 2dk3 s ARG 21 CO 0.46 0.65 0.41 0.14 -0.68 0.00 0.00 175.30 176.28 2dk3 s VAL 22 N -1.20 0.04 0.36 3.52 -7.23 -1.23 -3.32 120.40 111.35 2dk3 s VAL 22 Ca 0.23 -1.07 -0.02 0.00 -1.81 0.00 0.00 61.98 59.31 2dk3 s VAL 22 Cb -0.12 -1.71 0.01 0.00 0.56 0.00 0.00 36.38 35.12 2dk3 s VAL 22 CO 0.14 -0.20 0.50 0.27 -0.31 0.00 0.00 175.10 175.49 2dk3 s ILE 23 N -3.92 0.00 0.21 -0.62 -4.36 0.11 -1.82 121.20 110.81 2dk3 s ILE 23 Ca 0.13 -1.58 -0.32 0.00 -0.26 0.00 0.00 60.65 58.62 2dk3 s ILE 23 Cb 0.01 -2.69 -0.12 0.00 1.25 0.00 0.00 42.46 40.91 2dk3 s ILE 23 CO -0.01 0.00 1.70 -0.13 0.24 0.00 0.00 174.94 176.74 2dk3 s ARG 24 N -2.90 4.13 0.00 0.37 0.52 -1.26 -1.31 118.95 118.50 2dk3 s ARG 24 Ca 0.30 2.59 0.00 0.00 -0.52 0.00 0.00 55.73 58.11 2dk3 s ARG 24 Cb -0.01 -3.07 0.00 0.00 0.52 0.00 0.00 34.95 32.39 2dk3 s ARG 24 CO 0.21 -0.74 0.00 0.41 0.02 0.00 0.00 175.30 175.21 2dk3 n GLY 25 N 3.83 0.72 0.00 -3.53 0.00 0.15 -4.70 105.19 101.66 2dk3 n GLY 25 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.17 2dk3 n GLY 25 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2dk3 n LEU 26 N 0.00 0.92 -1.99 0.99 4.77 -1.22 -4.74 117.00 115.73 2dk3 n LEU 26 Ca 0.00 0.00 -0.21 0.00 -0.03 0.00 0.00 56.01 55.77 2dk3 n LEU 26 Cb 0.00 0.00 0.05 0.00 -2.33 0.00 0.00 43.42 41.14 2dk3 n LEU 26 CO 0.00 0.15 1.26 0.47 -1.33 0.00 0.00 177.39 177.95 2dk3 n ASP 27 N -1.95 6.61 -4.56 -1.43 8.00 -1.12 -4.87 116.55 117.22 2dk3 n ASP 27 Ca 0.00 -3.23 -0.39 0.00 0.71 0.00 0.00 54.79 51.88 2dk3 n ASP 27 Cb 0.41 -1.02 -0.03 0.00 -0.02 0.00 0.00 41.12 40.45 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 -2.29 2.44 0.07 1.24 -0.11 -1.26 -4.50 118.94 114.53 2dk3 s TRP 28 Ca 0.39 -0.66 -0.18 0.00 1.22 0.00 0.00 56.10 56.87 2dk3 s TRP 28 Cb 0.31 -4.62 -0.11 0.00 -1.50 0.00 0.00 33.47 27.54 2dk3 s TRP 28 CO -0.00 -1.92 1.39 1.57 -4.62 0.00 0.00 176.95 173.37 2dk3 h LYS 29 N 9.98 0.52 -6.06 5.86 2.10 -1.95 -3.45 116.57 123.57 2dk3 h LYS 29 Ca 0.18 -0.26 -0.23 0.00 -2.00 0.00 0.00 60.65 58.34 2dk3 h LYS 29 Cb 1.01 0.01 0.13 0.00 -0.90 0.00 0.00 32.23 32.48 2dk3 h LYS 29 CO 1.40 0.84 -0.31 0.91 -2.00 0.00 0.00 179.45 180.29 2dk3 n TRP 30 N -4.43 -2.34 0.00 0.07 7.02 -1.26 -5.02 117.44 111.48 2dk3 n TRP 30 Ca -0.05 -0.01 0.00 0.00 -1.02 0.00 0.00 57.50 56.42 2dk3 n TRP 30 Cb 0.40 -1.39 0.00 0.00 -2.42 0.00 0.00 31.31 27.90 2dk3 n TRP 30 CO 0.00 0.00 0.00 0.54 -2.02 0.00 0.00 177.69 176.21 2dk3 n ARG 31 N -1.76 0.00 -2.50 -0.99 1.74 -1.26 -4.92 116.66 106.97 2dk3 n ARG 31 Ca 0.06 0.00 -0.19 0.00 -0.77 0.00 0.00 57.85 56.95 2dk3 n ARG 31 Cb 0.36 -0.13 0.02 0.00 -1.02 0.00 0.00 32.46 31.69 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 -2.34 3.50 -0.01 0.55 8.00 -1.26 -4.84 116.55 120.15 2dk3 n ASP 32 Ca 0.00 -3.28 -0.18 0.00 0.71 0.00 0.00 54.79 52.04 2dk3 n ASP 32 Cb 0.00 -0.47 -0.09 0.00 -0.02 0.00 0.00 41.12 40.54 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 2.66 0.64 -0.35 -1.24 1.08 -2.01 -3.28 115.11 112.61 2dk3 h GLN 33 Ca 0.15 -0.58 0.02 0.00 -1.45 0.00 0.00 58.65 56.79 2dk3 h GLN 33 Cb 1.10 0.14 -0.03 0.00 -0.05 0.00 0.00 27.48 28.65 2dk3 h GLN 33 CO 0.68 1.20 0.18 0.38 -0.95 0.00 0.00 178.83 180.32 2dk3 h ASP 34 N 0.29 0.27 -0.45 1.46 2.03 -1.94 -3.46 116.42 114.62 2dk3 h ASP 34 Ca -0.07 0.02 0.00 0.00 -0.73 0.00 0.00 57.03 56.25 2dk3 h ASP 34 Cb 1.39 -0.04 0.00 0.00 -0.83 0.00 0.00 39.33 39.86 2dk3 h ASP 34 CO 0.15 0.20 0.00 0.61 -1.03 0.00 0.00 179.24 179.17 2dk3 n GLY 35 N -1.20 3.19 2.90 7.15 0.00 -1.24 -4.23 105.19 111.76 2dk3 n GLY 35 Ca 0.01 -0.97 -0.24 0.00 0.00 0.00 0.00 46.02 44.82 2dk3 n GLY 35 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2dk3 s SER 36 N 0.00 1.64 0.99 1.61 0.01 -1.26 -2.83 113.70 113.86 2dk3 s SER 36 Ca 0.00 -0.21 -0.12 0.00 1.31 0.00 0.00 55.95 56.93 2dk3 s SER 36 Cb 0.00 -0.65 0.19 0.00 0.21 0.00 0.00 66.02 65.77 2dk3 s SER 36 CO 0.00 -0.09 1.09 -2.16 0.41 0.00 0.00 173.24 172.50 2dk3 s PRO 37 N 1.34 0.46 0.99 12.44 0.04 -1.26 -5.08 135.00 143.93 2dk3 s PRO 37 Ca -0.03 0.53 -0.17 0.00 0.04 0.00 0.00 61.00 61.37 2dk3 s PRO 37 Cb -0.14 -1.74 -0.07 0.00 0.04 0.00 0.00 34.50 32.59 2dk3 s PRO 37 CO -0.03 -2.72 -0.43 1.04 0.04 0.00 0.00 177.00 174.90 2dk3 n GLN 38 N -4.17 -0.23 -0.62 4.56 1.13 -1.13 -4.98 117.38 111.95 2dk3 n GLN 38 Ca 0.05 -0.05 0.00 0.00 -1.94 0.00 0.00 57.00 55.06 2dk3 n GLN 38 Cb 0.57 -1.34 0.00 0.00 0.11 0.00 0.00 30.24 29.58 2dk3 n GLN 38 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 2dk3 n GLY 39 N 2.73 0.84 3.77 1.08 0.00 -1.26 -4.99 105.19 107.35 2dk3 n GLY 39 Ca 0.01 -0.68 -0.30 0.00 0.00 0.00 0.00 46.02 45.05 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 0.02 2.83 0.00 1.61 2.02 -1.26 -4.79 118.70 119.13 2dk3 s GLU 40 Ca 0.00 -0.74 0.00 0.00 0.02 0.00 0.00 54.97 54.25 2dk3 s GLU 40 Cb 0.00 -2.69 0.00 0.00 0.10 0.00 0.00 34.13 31.54 2dk3 s GLU 40 CO 0.00 0.55 0.00 0.41 0.02 0.00 0.00 175.26 176.24 2dk3 n GLY 41 N 0.35 5.45 3.22 -1.39 0.00 -0.76 -4.14 105.19 107.92 2dk3 n GLY 41 Ca -0.09 -2.08 -0.03 0.00 0.00 0.00 0.00 46.02 43.82 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 0.81 -0.82 0.35 2.61 2.01 -1.22 -3.53 115.64 115.85 2dk3 s THR 42 Ca 0.00 0.02 -0.28 0.00 0.31 0.00 0.00 61.69 61.74 2dk3 s THR 42 Cb 0.00 -0.88 -0.12 0.00 0.01 0.00 0.00 72.50 71.51 2dk3 s THR 42 CO 0.00 -0.02 1.25 0.52 -0.69 0.00 0.00 174.62 175.69 2dk3 n VAL 43 N 5.41 2.06 -0.05 3.82 0.31 -0.72 -0.83 118.33 128.32 2dk3 n VAL 43 Ca -0.06 -0.50 0.00 0.00 -0.01 0.00 0.00 64.34 63.77 2dk3 n VAL 43 Cb 0.50 -1.50 0.00 0.00 -0.91 0.00 0.00 33.84 31.93 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 0.26 0.00 -4.20 2.52 5.66 -0.03 0.70 114.28 119.18 2dk3 n THR 44 Ca 0.05 -0.32 -0.17 0.00 -3.05 0.00 0.00 64.05 60.56 2dk3 n THR 44 Cb 0.36 1.05 -0.11 0.00 -1.55 0.00 0.00 70.33 70.08 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 -0.55 0.93 -0.12 1.09 0.00 -0.62 -4.64 107.32 103.42 2dk3 s GLY 45 Ca 0.00 -1.15 -0.26 0.00 0.00 0.00 0.00 44.72 43.32 2dk3 s GLY 45 CO 0.00 -1.19 0.84 -0.54 0.00 0.00 0.00 173.10 172.20 2dk3 s GLU 46 N -2.31 4.37 -0.78 2.90 2.02 -1.26 -3.82 118.70 119.83 2dk3 s GLU 46 Ca 0.03 1.07 -0.29 0.00 0.02 0.00 0.00 54.97 55.81 2dk3 s GLU 46 Cb -0.07 -3.53 -0.16 0.00 0.10 0.00 0.00 34.13 30.48 2dk3 s GLU 46 CO 0.02 -0.21 2.58 -0.11 0.02 0.00 0.00 175.26 177.56 2dk3 n LEU 47 N 4.73 1.17 -4.38 1.80 7.94 -1.24 -4.66 117.00 122.36 2dk3 n LEU 47 Ca 0.04 -0.12 -0.35 0.00 -1.11 0.00 0.00 56.01 54.47 2dk3 n LEU 47 Cb 0.50 -1.21 -0.13 0.00 0.53 0.00 0.00 43.42 43.11 2dk3 n LEU 47 CO 0.49 -1.09 -0.34 -1.38 -1.11 0.00 0.00 177.39 173.95 2dk3 s HIS 48 N 10.39 3.01 -1.72 1.96 -3.43 0.11 -4.51 115.29 121.10 2dk3 s HIS 48 Ca 1.20 -0.68 -0.01 0.00 -0.80 0.00 0.00 55.06 54.77 2dk3 s HIS 48 Cb -0.79 -2.14 0.00 0.00 -1.43 0.00 0.00 32.58 28.22 2dk3 s HIS 48 CO 0.39 -0.43 0.07 0.09 -2.00 0.00 0.00 174.74 172.86 2dk3 n ASN 49 N 4.71 -5.82 0.00 7.38 5.03 -1.26 -1.44 115.26 123.85 2dk3 n ASN 49 Ca -0.17 -0.03 0.00 0.00 0.87 0.00 0.00 54.58 55.24 2dk3 n ASN 49 Cb 0.51 -4.83 0.00 0.00 -1.02 0.00 0.00 39.78 34.44 2dk3 n ASN 49 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 2dk3 n GLY 50 N -1.06 0.42 2.63 7.41 0.00 -1.26 -4.27 105.19 109.07 2dk3 n GLY 50 Ca -0.23 -0.92 -0.25 0.00 0.00 0.00 0.00 46.02 44.61 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 -2.00 0.27 -0.02 1.61 0.52 -0.52 -1.80 118.94 116.99 2dk3 s TRP 51 Ca 0.00 -0.30 0.06 0.00 0.02 0.00 0.00 56.10 55.88 2dk3 s TRP 51 Cb 0.00 -0.70 -0.02 0.00 -1.15 0.00 0.00 33.47 31.59 2dk3 s TRP 51 CO 0.00 -0.48 -0.19 -1.50 0.02 0.00 0.00 176.95 174.79 2dk3 s ILE 52 N 2.11 2.64 0.15 2.03 -1.16 -1.20 -0.71 121.20 125.06 2dk3 s ILE 52 Ca 0.02 -0.95 -0.09 0.00 -0.51 0.00 0.00 60.65 59.12 2dk3 s ILE 52 Cb -0.16 -2.01 -0.06 0.00 0.61 0.00 0.00 42.46 40.84 2dk3 s ILE 52 CO -0.08 0.54 0.46 -1.81 -2.81 0.00 0.00 174.94 171.24 2dk3 s ASP 53 N -0.80 6.63 -0.06 4.50 1.01 -1.25 -2.01 116.67 124.70 2dk3 s ASP 53 Ca 0.11 0.83 -0.04 0.00 0.71 0.00 0.00 52.55 54.16 2dk3 s ASP 53 Cb -0.10 -2.19 0.03 0.00 1.01 0.00 0.00 42.92 41.66 2dk3 s ASP 53 CO 0.01 0.07 0.14 0.54 0.21 0.00 0.00 175.17 176.13 2dk3 s VAL 54 N -1.58 -0.02 -0.49 -1.27 0.11 -0.50 -0.85 120.40 115.79 2dk3 s VAL 54 Ca 0.40 0.09 -0.08 0.00 -2.93 0.00 0.00 61.98 59.45 2dk3 s VAL 54 Cb -0.13 -0.21 0.12 0.00 -1.53 0.00 0.00 36.38 34.64 2dk3 s VAL 54 CO 0.21 0.04 0.35 -0.89 -3.33 0.00 0.00 175.10 171.47 2dk3 s THR 55 N 0.61 4.13 0.66 5.04 2.01 -0.01 -2.37 115.64 125.71 2dk3 s THR 55 Ca -0.05 -1.92 -0.16 0.00 0.31 0.00 0.00 61.69 59.88 2dk3 s THR 55 Cb -0.06 -3.72 0.00 0.00 0.01 0.00 0.00 72.50 68.73 2dk3 s THR 55 CO -0.03 -0.78 1.16 0.26 -0.69 0.00 0.00 174.62 174.53 2dk3 s TRP 56 N 1.21 2.41 0.20 4.92 0.52 -0.45 -3.38 118.94 124.36 2dk3 s TRP 56 Ca 0.07 1.56 -0.12 0.00 0.02 0.00 0.00 56.10 57.64 2dk3 s TRP 56 Cb -0.25 -3.32 0.12 0.00 -1.15 0.00 0.00 33.47 28.87 2dk3 s TRP 56 CO -0.02 -2.04 1.86 0.22 0.02 0.00 0.00 176.95 177.00 2dk3 h ASP 57 N 0.18 0.78 -0.85 2.95 3.58 -1.80 -2.71 116.42 118.54 2dk3 h ASP 57 Ca -0.48 -0.02 0.29 0.00 0.42 0.00 0.00 57.03 57.23 2dk3 h ASP 57 Cb 1.27 -0.19 -0.16 0.00 1.72 0.00 0.00 39.33 41.97 2dk3 h ASP 57 CO 0.53 0.57 0.20 0.00 -2.88 0.00 0.00 179.24 177.66 2dk3 n ALA 58 N -2.29 0.62 0.00 -0.78 0.00 -1.26 -4.70 120.51 112.11 2dk3 n ALA 58 Ca 0.06 0.89 0.00 0.00 0.00 0.00 0.00 53.44 54.39 2dk3 n ALA 58 Cb 0.02 -0.75 0.00 0.00 0.00 0.00 0.00 19.45 18.72 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 -1.34 0.63 3.28 0.00 0.00 -1.02 -5.07 105.19 101.67 2dk3 n GLY 59 Ca 0.25 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.15 2dk3 n GLY 59 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2dk3 s GLY 60 N -1.22 -0.31 0.06 -0.02 0.00 -1.23 -5.03 107.32 99.57 2dk3 s GLY 60 Ca 0.00 1.33 0.07 0.00 0.00 0.00 0.00 44.72 46.11 2dk3 s GLY 60 CO 0.00 1.32 -0.18 -1.35 0.00 0.00 0.00 173.10 172.89 2dk3 s SER 61 N 0.79 2.19 0.14 1.64 1.04 -1.26 -1.34 113.70 116.90 2dk3 s SER 61 Ca -0.05 -0.56 -0.24 0.00 0.48 0.00 0.00 55.95 55.58 2dk3 s SER 61 Cb -0.06 -0.14 0.08 0.00 0.10 0.00 0.00 66.02 66.00 2dk3 s SER 61 CO -0.06 0.07 1.07 0.20 0.98 0.00 0.00 173.24 175.51 2dk3 s ASN 62 N -1.43 -0.03 -0.03 7.02 -0.87 -1.00 -4.97 114.94 113.64 2dk3 s ASN 62 Ca 0.05 -0.54 -0.06 0.00 -1.57 0.00 0.00 52.86 50.74 2dk3 s ASN 62 Cb -0.09 0.43 -0.04 0.00 -0.02 0.00 0.00 41.25 41.53 2dk3 s ASN 62 CO 0.02 -0.85 0.22 -0.44 -2.57 0.00 0.00 177.10 173.48 2dk3 s SER 63 N -3.35 6.44 0.08 -1.22 0.01 -1.26 -1.40 113.70 112.99 2dk3 s SER 63 Ca 0.21 0.48 0.05 0.00 1.31 0.00 0.00 55.95 58.00 2dk3 s SER 63 Cb -0.02 -2.06 -0.03 0.00 0.21 0.00 0.00 66.02 64.12 2dk3 s SER 63 CO 0.03 0.29 -0.13 -0.31 0.41 0.00 0.00 173.24 173.53 2dk3 s TYR 64 N -1.24 1.21 -0.01 2.43 1.51 -0.85 -4.98 117.35 115.42 2dk3 s TYR 64 Ca 0.25 -0.50 -0.30 0.00 -1.01 0.00 0.00 57.07 55.50 2dk3 s TYR 64 Cb -0.13 -0.67 -0.06 0.00 -0.11 0.00 0.00 41.96 40.99 2dk3 s TYR 64 CO 0.14 0.06 1.58 1.03 -1.11 0.00 0.00 175.55 177.25 2dk3 s ARG 65 N -2.02 4.21 -0.05 -0.62 0.52 -1.26 -3.24 118.95 116.49 2dk3 s ARG 65 Ca 0.00 2.16 0.21 0.00 -0.52 0.00 0.00 55.73 57.59 2dk3 s ARG 65 Cb -0.08 -3.76 0.41 0.00 0.52 0.00 0.00 34.95 32.04 2dk3 s ARG 65 CO 0.02 -0.74 1.18 -1.33 0.02 0.00 0.00 175.30 174.45 2dk3 n MET 66 N 6.20 0.40 0.00 3.54 2.81 -0.75 -0.59 117.12 128.74 2dk3 n MET 66 Ca 0.16 -2.29 0.00 0.00 -1.81 0.00 0.00 57.70 53.76 2dk3 n MET 66 Cb 0.42 -0.43 0.00 0.00 -0.71 0.00 0.00 33.22 32.50 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 0.06 0.67 0.35 3.03 0.00 -1.14 -4.83 105.19 103.34 2dk3 n GLY 67 Ca 0.09 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.05 2dk3 n GLY 67 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2dk3 h ALA 68 N 0.00 -0.11 -0.11 4.61 0.00 -1.67 -2.34 119.26 119.64 2dk3 h ALA 68 Ca 0.00 0.15 0.00 0.00 0.00 0.00 0.00 54.91 55.06 2dk3 h ALA 68 Cb 0.00 0.82 0.00 0.00 0.00 0.00 0.00 17.79 18.61 2dk3 h ALA 68 CO 0.00 -0.71 0.00 0.39 0.00 0.00 0.00 179.25 178.93 2dk3 n GLU 69 N -5.43 1.99 -1.42 0.00 1.02 -1.26 -4.94 120.64 110.60 2dk3 n GLU 69 Ca 0.03 -2.68 0.00 0.00 -0.02 0.00 0.00 57.16 54.49 2dk3 n GLU 69 Cb 0.35 -1.64 0.00 0.00 -0.02 0.00 0.00 31.44 30.13 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 -1.03 0.39 3.13 0.62 0.00 -0.88 -5.05 105.19 102.37 2dk3 n GLY 70 Ca 0.18 -0.99 -0.31 0.00 0.00 0.00 0.00 46.02 44.90 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 -2.84 2.76 -0.49 1.61 -0.14 -1.26 -4.91 119.74 114.47 2dk3 s LYS 71 Ca 0.00 -0.76 -0.14 0.00 -1.36 0.00 0.00 55.97 53.71 2dk3 s LYS 71 Cb 0.00 -2.26 0.10 0.00 -1.68 0.00 0.00 37.83 33.99 2dk3 s LYS 71 CO 0.00 -0.04 0.41 -0.06 -0.76 0.00 0.00 175.35 174.91 2dk3 s PHE 72 N 0.89 3.27 -0.00 3.18 0.08 -1.26 -2.89 117.98 121.24 2dk3 s PHE 72 Ca -0.06 -1.21 -0.03 0.00 0.12 0.00 0.00 56.93 55.74 2dk3 s PHE 72 Cb -0.15 -3.40 -0.27 0.00 -0.57 0.00 0.00 43.02 38.62 2dk3 s PHE 72 CO -0.02 -0.90 0.83 -0.44 -0.10 0.00 0.00 175.22 174.59 2dk3 h ASP 73 N 8.74 0.38 -1.90 1.36 5.19 -1.07 -2.97 116.42 126.15 2dk3 h ASP 73 Ca -0.28 -0.54 -0.49 0.00 -0.62 0.00 0.00 57.03 55.10 2dk3 h ASP 73 Cb 1.10 -0.12 -0.04 0.00 0.18 0.00 0.00 39.33 40.45 2dk3 h ASP 73 CO 0.92 1.46 -0.45 -0.76 -3.12 0.00 0.00 179.24 177.29 2dk3 s LEU 74 N -6.96 3.67 0.39 1.55 1.43 -1.26 0.34 118.68 117.84 2dk3 s LEU 74 Ca -0.09 -0.43 -0.12 0.00 -1.03 0.00 0.00 54.13 52.45 2dk3 s LEU 74 Cb 0.07 -2.28 0.05 0.00 0.03 0.00 0.00 46.19 44.05 2dk3 s LEU 74 CO 0.85 -0.31 0.73 -1.59 0.23 0.00 0.00 176.35 176.25 2dk3 s LYS 75 N -3.99 2.23 0.34 1.70 -2.85 -0.43 -4.58 119.74 112.17 2dk3 s LYS 75 Ca 0.40 -1.57 -0.27 0.00 -1.00 0.00 0.00 55.97 53.53 2dk3 s LYS 75 Cb -0.06 0.59 -0.09 0.00 -2.06 0.00 0.00 37.83 36.20 2dk3 s LYS 75 CO 0.27 -1.02 1.10 -0.51 0.10 0.00 0.00 175.35 175.28 2dk3 s LEU 76 N -3.13 4.34 0.84 2.77 1.43 -1.26 -0.71 118.68 122.96 2dk3 s LEU 76 Ca 0.19 2.20 -0.12 0.00 -1.03 0.00 0.00 54.13 55.37 2dk3 s LEU 76 Cb -0.04 -3.90 0.10 0.00 0.03 0.00 0.00 46.19 42.38 2dk3 s LEU 76 CO 0.14 -0.37 1.19 0.00 0.23 0.00 0.00 176.35 177.55 2dk3 s ALA 77 N -1.39 1.72 -1.18 4.21 0.00 -1.21 -4.43 121.76 119.49 2dk3 s ALA 77 Ca 0.52 0.79 -0.23 0.00 0.00 0.00 0.00 51.96 53.04 2dk3 s ALA 77 Cb -0.28 -3.49 -0.09 0.00 0.00 0.00 0.00 23.12 19.26 2dk3 s ALA 77 CO 0.36 -2.45 1.93 -1.25 0.00 0.00 0.00 175.76 174.35 2dk3 s PRO 78 N -4.26 2.50 0.00 0.00 0.04 -1.26 -1.99 135.00 130.03 2dk3 s PRO 78 Ca 0.72 -1.15 0.00 0.00 0.04 0.00 0.00 61.00 60.61 2dk3 s PRO 78 Cb -0.27 -5.24 0.00 0.00 0.04 0.00 0.00 34.50 29.03 2dk3 s PRO 78 CO 0.53 -3.96 0.00 0.41 0.04 0.00 0.00 177.00 174.01 2dk3 n GLY 79 N 5.83 0.48 3.74 0.56 0.00 -1.26 -5.12 105.19 109.42 2dk3 n GLY 79 Ca 0.45 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 46.06 2dk3 n GLY 79 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 2dk3 s TYR 80 N -0.84 3.81 -0.05 1.61 6.14 -0.84 -4.97 117.35 122.21 2dk3 s TYR 80 Ca 0.00 1.65 -0.08 0.00 0.64 0.00 0.00 57.07 59.28 2dk3 s TYR 80 Cb 0.00 -2.90 -0.03 0.00 0.42 0.00 0.00 41.96 39.44 2dk3 s TYR 80 CO 0.00 0.31 -0.16 0.45 0.64 0.00 0.00 175.55 176.79 2dk3 n SER 81 N 2.49 1.33 0.00 4.32 2.88 -1.26 -4.77 113.62 118.61 2dk3 n SER 81 Ca -0.01 0.21 0.00 0.00 -1.33 0.00 0.00 58.87 57.73 2dk3 n SER 81 Cb 0.49 -0.48 0.00 0.00 -0.75 0.00 0.00 64.21 63.47 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 2.49 1.65 3.77 0.46 0.00 -1.26 -5.05 105.19 107.25 2dk3 n GLY 82 Ca -0.11 -1.12 -0.36 0.00 0.00 0.00 0.00 46.02 44.42 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 -2.00 3.61 0.39 1.61 0.04 -1.26 -5.03 135.00 132.36 2dk3 s PRO 83 Ca 0.00 1.71 -0.10 0.00 0.04 0.00 0.00 61.00 62.65 2dk3 s PRO 83 Cb 0.00 -2.26 -0.06 0.00 0.04 0.00 0.00 34.50 32.22 2dk3 s PRO 83 CO 0.00 -0.66 0.74 0.45 0.04 0.00 0.00 177.00 177.57 2dk3 s SER 84 N -1.51 6.52 -0.05 6.66 0.15 -1.26 -5.02 113.70 119.18 2dk3 s SER 84 Ca 0.67 1.08 -0.22 0.00 0.70 0.00 0.00 55.95 58.18 2dk3 s SER 84 Cb -0.27 -2.30 -0.17 0.00 -1.71 0.00 0.00 66.02 61.57 2dk3 s SER 84 CO 0.32 -0.37 0.92 -1.28 1.20 0.00 0.00 173.24 174.02 2dk3 h SER 85 N 1.33 -0.14 0.00 5.45 0.87 -2.08 -3.57 113.55 115.41 2dk3 h SER 85 Ca -0.47 -0.42 0.00 0.00 -1.23 0.00 0.00 61.79 59.66 2dk3 h SER 85 Cb 1.19 0.04 0.00 0.00 -0.44 0.00 0.00 62.40 63.18 2dk3 h SER 85 CO 0.64 0.44 0.00 0.61 -0.53 0.00 0.00 176.83 177.99