#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 0.63 -0.14 1.61 1.04 -1.26 -5.17 113.70 110.41 2dk3 s SER 2 Ca 0.00 -1.31 -0.29 0.00 0.48 0.00 0.00 55.95 54.82 2dk3 s SER 2 Cb 0.00 0.26 0.10 0.00 0.10 0.00 0.00 66.02 66.48 2dk3 s SER 2 CO 0.00 -0.74 0.84 -0.44 0.98 0.00 0.00 173.24 173.88 2dk3 s SER 3 N -3.18 -0.53 0.00 7.02 0.01 -1.26 -5.12 113.70 110.64 2dk3 s SER 3 Ca 0.33 0.68 0.00 0.00 1.31 0.00 0.00 55.95 58.27 2dk3 s SER 3 Cb 0.07 0.57 0.00 0.00 0.21 0.00 0.00 66.02 66.88 2dk3 s SER 3 CO 0.09 -0.42 0.00 0.61 0.41 0.00 0.00 173.24 173.93 2dk3 n GLY 4 N 1.15 -0.63 2.94 3.44 0.00 -1.26 -5.09 105.19 105.74 2dk3 n GLY 4 Ca -0.14 0.21 -0.27 0.00 0.00 0.00 0.00 46.02 45.82 2dk3 n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2dk3 s SER 5 N -4.00 2.14 0.17 1.61 0.15 -1.26 -5.03 113.70 107.48 2dk3 s SER 5 Ca 0.00 -0.32 -0.18 0.00 0.70 0.00 0.00 55.95 56.15 2dk3 s SER 5 Cb 0.00 -0.86 0.10 0.00 -1.71 0.00 0.00 66.02 63.55 2dk3 s SER 5 CO 0.00 -0.09 1.65 0.77 1.20 0.00 0.00 173.24 176.77 2dk3 h SER 6 N 7.95 -0.57 -1.60 5.45 4.64 -2.03 -3.47 113.55 123.92 2dk3 h SER 6 Ca -0.31 0.14 0.00 0.00 -0.47 0.00 0.00 61.79 61.16 2dk3 h SER 6 Cb 1.14 0.32 0.00 0.00 -0.31 0.00 0.00 62.40 63.55 2dk3 h SER 6 CO 0.43 -0.20 0.00 0.61 -0.87 0.00 0.00 176.83 176.80 2dk3 n GLY 7 N -1.36 2.64 0.00 -0.77 0.00 -1.26 -5.00 105.19 99.45 2dk3 n GLY 7 Ca 0.02 -1.33 0.00 0.00 0.00 0.00 0.00 46.02 44.72 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 -1.40 0.00 -4.45 1.61 3.14 -1.26 -5.04 118.33 110.93 2dk3 n VAL 8 Ca 0.00 -0.45 -0.22 0.00 -2.96 0.00 0.00 64.34 60.72 2dk3 n VAL 8 Cb 0.00 0.96 -0.11 0.00 -1.06 0.00 0.00 33.84 33.63 2dk3 n VAL 8 CO 0.00 0.00 0.00 -0.60 -6.46 0.00 0.00 176.83 169.77 2dk3 s ARG 9 N -1.14 1.61 -1.24 1.45 6.06 -1.26 -4.77 118.95 119.66 2dk3 s ARG 9 Ca 0.00 -1.86 0.00 0.00 -2.50 0.00 0.00 55.73 51.37 2dk3 s ARG 9 Cb 0.00 -1.04 0.00 0.00 0.06 0.00 0.00 34.95 33.98 2dk3 s ARG 9 CO 0.03 -0.07 0.00 -1.13 -2.50 0.00 0.00 175.30 171.62 2dk3 n SER 10 N -0.65 -4.38 0.10 -2.12 3.41 -1.26 -4.91 113.62 103.81 2dk3 n SER 10 Ca -0.04 0.01 -0.24 0.00 -0.26 0.00 0.00 58.87 58.34 2dk3 n SER 10 Cb 0.65 -3.52 -0.15 0.00 -0.26 0.00 0.00 64.21 60.93 2dk3 n SER 10 CO 0.00 0.00 0.00 0.06 -0.16 0.00 0.00 175.04 174.94 2dk3 h GLN 11 N 0.00 0.45 -0.23 4.33 3.07 -1.96 -3.32 115.11 117.45 2dk3 h GLN 11 Ca -0.34 -0.77 -0.03 0.00 0.09 0.00 0.00 58.65 57.60 2dk3 h GLN 11 Cb 1.23 0.29 -0.01 0.00 0.08 0.00 0.00 27.48 29.06 2dk3 h GLN 11 CO 0.40 1.37 -0.00 -0.24 0.09 0.00 0.00 178.83 180.44 2dk3 h VAL 12 N 0.07 1.15 -0.14 1.86 3.04 -1.98 -1.90 116.25 118.35 2dk3 h VAL 12 Ca -0.29 -0.57 0.04 0.00 -1.01 0.00 0.00 66.70 64.87 2dk3 h VAL 12 Cb 2.09 0.98 -0.01 0.00 -2.01 0.00 0.00 31.29 32.34 2dk3 h VAL 12 CO 0.21 0.19 0.29 -0.07 -1.01 0.00 0.00 177.57 177.18 2dk3 h LEU 13 N 0.33 0.00 -0.60 3.16 3.38 -1.92 0.50 115.31 120.15 2dk3 h LEU 13 Ca 0.08 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.99 2dk3 h LEU 13 Cb 0.23 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.97 2dk3 h LEU 13 CO 0.01 0.00 -0.24 0.11 0.09 0.00 0.00 178.44 178.40 2dk3 h LYS 14 N 0.00 0.00 0.00 1.13 1.57 -1.52 -3.18 116.57 114.57 2dk3 h LYS 14 Ca 0.07 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.81 2dk3 h LYS 14 Cb 0.64 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.94 2dk3 h LYS 14 CO -0.00 0.24 -1.98 0.66 -0.57 0.00 0.00 179.45 177.80 2dk3 n TYR 15 N -3.26 0.06 -1.47 -1.35 4.02 0.16 -4.83 117.16 110.49 2dk3 n TYR 15 Ca 0.01 0.02 -0.12 0.00 -0.01 0.00 0.00 57.90 57.80 2dk3 n TYR 15 Cb 0.53 -0.58 -0.10 0.00 -0.02 0.00 0.00 39.34 39.17 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 -2.34 0.17 -4.30 -0.72 2.81 -0.23 -4.84 117.12 107.67 2dk3 n MET 16 Ca -0.07 -1.11 -0.21 0.00 -1.81 0.00 0.00 57.70 54.50 2dk3 n MET 16 Cb 0.63 -3.20 -0.11 0.00 -0.71 0.00 0.00 33.22 29.83 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 12.79 1.68 -0.71 2.03 -7.23 -1.26 -3.83 120.40 123.87 2dk3 s VAL 17 Ca 0.74 -1.80 -0.26 0.00 -1.81 0.00 0.00 61.98 58.85 2dk3 s VAL 17 Cb -0.12 -1.72 -0.03 0.00 0.56 0.00 0.00 36.38 35.08 2dk3 s VAL 17 CO 0.16 -0.30 1.89 -2.16 -0.31 0.00 0.00 175.10 174.39 2dk3 s PRO 18 N -2.61 2.60 0.00 4.82 0.04 -1.25 -2.43 135.00 136.16 2dk3 s PRO 18 Ca 0.12 0.31 0.00 0.00 0.04 0.00 0.00 61.00 61.48 2dk3 s PRO 18 Cb -0.06 -4.62 0.00 0.00 0.04 0.00 0.00 34.50 29.86 2dk3 s PRO 18 CO 0.05 -2.96 0.00 0.41 0.04 0.00 0.00 177.00 174.55 2dk3 n GLY 19 N 6.09 -0.28 2.20 0.56 0.00 0.29 -4.82 105.19 109.23 2dk3 n GLY 19 Ca 0.27 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.17 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 0.37 -2.75 4.61 0.00 -1.02 -4.87 120.51 116.85 2dk3 n ALA 20 Ca 0.00 -1.14 -0.34 0.00 0.00 0.00 0.00 53.44 51.96 2dk3 n ALA 20 Cb 0.00 0.24 -0.12 0.00 0.00 0.00 0.00 19.45 19.57 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 -3.73 3.06 0.18 0.00 1.81 -1.26 -1.89 118.95 117.12 2dk3 s ARG 21 Ca 0.36 -0.58 -0.05 0.00 -1.72 0.00 0.00 55.73 53.75 2dk3 s ARG 21 Cb -0.02 -2.66 -0.03 0.00 -0.45 0.00 0.00 34.95 31.79 2dk3 s ARG 21 CO 0.24 0.48 0.21 0.14 -0.68 0.00 0.00 175.30 175.69 2dk3 s VAL 22 N -0.32 0.04 0.26 3.52 -7.23 -1.04 -2.82 120.40 112.80 2dk3 s VAL 22 Ca 0.04 -1.72 -0.11 0.00 -1.81 0.00 0.00 61.98 58.38 2dk3 s VAL 22 Cb -0.13 -2.17 -0.01 0.00 0.56 0.00 0.00 36.38 34.64 2dk3 s VAL 22 CO 0.02 -0.19 0.45 0.27 -0.31 0.00 0.00 175.10 175.35 2dk3 s ILE 23 N -4.06 0.00 0.39 -0.62 -4.36 0.56 -1.97 121.20 111.15 2dk3 s ILE 23 Ca 0.27 -1.47 -0.27 0.00 -0.26 0.00 0.00 60.65 58.92 2dk3 s ILE 23 Cb 0.05 -2.29 -0.09 0.00 1.25 0.00 0.00 42.46 41.38 2dk3 s ILE 23 CO 0.06 0.00 1.37 0.00 0.24 0.00 0.00 174.94 176.60 2dk3 s ARG 24 N -3.90 4.04 0.00 0.37 1.70 -1.26 -0.17 118.95 119.73 2dk3 s ARG 24 Ca 0.25 2.31 0.00 0.00 -0.47 0.00 0.00 55.73 57.81 2dk3 s ARG 24 Cb -0.00 -2.86 0.00 0.00 -0.57 0.00 0.00 34.95 31.52 2dk3 s ARG 24 CO 0.10 -0.49 0.00 0.41 -1.08 0.00 0.00 175.30 174.25 2dk3 n GLY 25 N 0.64 1.35 0.10 3.88 0.00 0.15 -4.68 105.19 106.62 2dk3 n GLY 25 Ca 0.02 -0.78 -0.11 0.00 0.00 0.00 0.00 46.02 45.15 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 0.52 -1.59 0.99 4.77 -1.26 -4.31 117.00 116.11 2dk3 n LEU 26 Ca 0.00 0.02 -0.11 0.00 -0.03 0.00 0.00 56.01 55.90 2dk3 n LEU 26 Cb 0.00 0.26 0.05 0.00 -2.33 0.00 0.00 43.42 41.40 2dk3 n LEU 26 CO 0.00 0.55 0.94 0.47 -1.33 0.00 0.00 177.39 178.02 2dk3 n ASP 27 N -2.86 4.39 -4.57 -1.43 8.00 -1.21 -4.79 116.55 114.08 2dk3 n ASP 27 Ca -0.33 -2.73 -0.43 0.00 0.71 0.00 0.00 54.79 52.01 2dk3 n ASP 27 Cb 1.13 -0.79 -0.00 0.00 -0.02 0.00 0.00 41.12 41.43 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 -1.32 2.79 -0.65 1.24 -0.11 -1.26 -4.56 118.94 115.07 2dk3 s TRP 28 Ca 0.23 -1.57 0.02 0.00 1.22 0.00 0.00 56.10 56.00 2dk3 s TRP 28 Cb 0.19 -4.73 0.16 0.00 -1.50 0.00 0.00 33.47 27.58 2dk3 s TRP 28 CO 0.02 -1.80 0.87 0.36 -4.62 0.00 0.00 176.95 171.78 2dk3 n LYS 29 N 8.33 1.65 -4.06 5.86 -0.00 -1.26 -4.84 118.16 123.83 2dk3 n LYS 29 Ca 0.47 -0.63 -0.28 0.00 -0.00 0.00 0.00 58.31 57.87 2dk3 n LYS 29 Cb 0.46 -1.55 -0.02 0.00 -0.00 0.00 0.00 35.03 33.93 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 -1.17 1.67 0.43 5.58 0.52 -1.26 -5.16 118.94 119.54 2dk3 s TRP 30 Ca 0.11 -0.87 0.06 0.00 0.02 0.00 0.00 56.10 55.42 2dk3 s TRP 30 Cb 0.09 -1.85 0.06 0.00 -1.15 0.00 0.00 33.47 30.61 2dk3 s TRP 30 CO 0.03 -0.34 0.47 2.89 0.02 0.00 0.00 176.95 180.02 2dk3 n ARG 31 N -1.67 0.78 -1.71 4.98 1.85 -1.26 -4.97 116.66 114.67 2dk3 n ARG 31 Ca -0.05 -2.48 -0.18 0.00 -1.00 0.00 0.00 57.85 54.14 2dk3 n ARG 31 Cb 0.65 0.04 -0.10 0.00 -1.05 0.00 0.00 32.46 31.99 2dk3 n ARG 31 CO 0.00 0.00 0.00 -0.51 -0.01 0.00 0.00 177.63 177.11 2dk3 s ASP 32 N -3.59 3.76 0.02 2.89 1.01 -1.26 -4.62 116.67 114.89 2dk3 s ASP 32 Ca 0.35 -1.15 -0.11 0.00 0.71 0.00 0.00 52.55 52.36 2dk3 s ASP 32 Cb -0.03 -2.60 -0.32 0.00 1.01 0.00 0.00 42.92 40.98 2dk3 s ASP 32 CO 0.22 -4.42 0.96 1.56 0.21 0.00 0.00 175.17 173.70 2dk3 h GLN 33 N 11.18 0.42 -1.70 8.23 4.20 -1.96 -3.33 115.11 132.16 2dk3 h GLN 33 Ca 0.06 -0.72 -0.43 0.00 0.06 0.00 0.00 58.65 57.61 2dk3 h GLN 33 Cb 0.98 0.27 -0.17 0.00 0.30 0.00 0.00 27.48 28.87 2dk3 h GLN 33 CO 1.06 1.34 0.44 -3.47 -0.67 0.00 0.00 178.83 177.53 2dk3 n ASP 34 N -3.62 6.57 -0.50 1.46 2.03 -1.26 -4.55 116.55 116.68 2dk3 n ASP 34 Ca -0.16 -3.19 0.06 0.00 0.52 0.00 0.00 54.79 52.02 2dk3 n ASP 34 Cb 1.08 -1.13 -0.02 0.00 -0.72 0.00 0.00 41.12 40.32 2dk3 n ASP 34 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2dk3 n GLY 35 N 0.48 -2.16 3.03 0.27 0.00 -1.25 -4.08 105.19 101.48 2dk3 n GLY 35 Ca 0.41 -1.36 -0.18 0.00 0.00 0.00 0.00 46.02 44.89 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 -5.68 1.01 1.05 1.61 0.15 -1.26 -3.87 113.70 106.71 2dk3 s SER 36 Ca 0.00 -0.21 -0.14 0.00 0.70 0.00 0.00 55.95 56.30 2dk3 s SER 36 Cb 0.00 -0.09 0.21 0.00 -1.71 0.00 0.00 66.02 64.43 2dk3 s SER 36 CO 0.00 0.07 1.10 -2.16 1.20 0.00 0.00 173.24 173.44 2dk3 s PRO 37 N -0.40 0.01 0.38 5.44 0.04 -1.26 -5.07 135.00 134.13 2dk3 s PRO 37 Ca 0.02 0.38 -0.15 0.00 0.04 0.00 0.00 61.00 61.29 2dk3 s PRO 37 Cb -0.04 -1.70 -0.12 0.00 0.04 0.00 0.00 34.50 32.68 2dk3 s PRO 37 CO -0.00 -2.98 -0.05 0.00 0.04 0.00 0.00 177.00 174.00 2dk3 n GLN 38 N -4.33 0.00 0.00 4.56 10.64 -1.25 -4.97 117.38 122.03 2dk3 n GLN 38 Ca 0.06 0.00 0.00 0.00 -1.83 0.00 0.00 57.00 55.23 2dk3 n GLN 38 Cb 0.58 -0.79 0.00 0.00 -0.86 0.00 0.00 30.24 29.17 2dk3 n GLN 38 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 2dk3 n GLY 39 N 1.94 5.52 3.12 2.61 0.00 -1.26 -5.05 105.19 112.08 2dk3 n GLY 39 Ca 0.07 -1.12 -0.16 0.00 0.00 0.00 0.00 46.02 44.81 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 3.62 0.71 0.44 1.61 2.02 -1.26 -4.77 118.70 121.08 2dk3 s GLU 40 Ca 0.00 -0.85 0.02 0.00 0.02 0.00 0.00 54.97 54.16 2dk3 s GLU 40 Cb 0.00 -0.63 -0.01 0.00 0.10 0.00 0.00 34.13 33.60 2dk3 s GLU 40 CO 0.00 0.13 0.06 0.41 0.02 0.00 0.00 175.26 175.89 2dk3 n GLY 41 N 1.42 3.46 2.70 -1.39 0.00 -0.83 -4.01 105.19 106.55 2dk3 n GLY 41 Ca -0.21 -2.25 -0.27 0.00 0.00 0.00 0.00 46.02 43.29 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 -2.85 0.34 0.32 2.61 2.01 -1.24 -2.49 115.64 114.34 2dk3 s THR 42 Ca 0.09 -0.39 -0.27 0.00 0.31 0.00 0.00 61.69 61.43 2dk3 s THR 42 Cb 0.00 -0.86 -0.13 0.00 0.01 0.00 0.00 72.50 71.52 2dk3 s THR 42 CO 0.06 -0.19 0.96 0.52 -0.69 0.00 0.00 174.62 175.28 2dk3 n VAL 43 N 5.12 2.06 0.00 3.82 0.31 -0.79 -1.98 118.33 126.87 2dk3 n VAL 43 Ca -0.08 -0.50 0.00 0.00 -0.01 0.00 0.00 64.34 63.75 2dk3 n VAL 43 Cb 0.48 -0.97 0.00 0.00 -0.91 0.00 0.00 33.84 32.44 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 -0.02 0.00 -4.21 2.52 5.66 -0.55 0.11 114.28 117.79 2dk3 n THR 44 Ca 0.10 -0.30 -0.18 0.00 -3.05 0.00 0.00 64.05 60.61 2dk3 n THR 44 Cb 0.34 0.95 -0.12 0.00 -1.55 0.00 0.00 70.33 69.96 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 -0.70 0.97 -0.09 1.09 0.00 -0.93 -4.63 107.32 103.03 2dk3 s GLY 45 Ca 0.00 -1.15 -0.25 0.00 0.00 0.00 0.00 44.72 43.32 2dk3 s GLY 45 CO 0.00 -1.19 0.80 -0.54 0.00 0.00 0.00 173.10 172.17 2dk3 s GLU 46 N -2.22 4.40 -0.59 2.90 2.02 -1.26 -3.89 118.70 120.06 2dk3 s GLU 46 Ca 0.04 1.03 -0.35 0.00 0.02 0.00 0.00 54.97 55.71 2dk3 s GLU 46 Cb -0.07 -3.50 -0.16 0.00 0.10 0.00 0.00 34.13 30.50 2dk3 s GLU 46 CO 0.02 -0.11 2.35 -0.11 0.02 0.00 0.00 175.26 177.43 2dk3 n LEU 47 N 4.38 1.32 -4.31 1.80 7.94 -1.25 -4.70 117.00 122.18 2dk3 n LEU 47 Ca 0.02 0.28 -0.34 0.00 -1.11 0.00 0.00 56.01 54.87 2dk3 n LEU 47 Cb 0.50 -1.13 -0.14 0.00 0.53 0.00 0.00 43.42 43.18 2dk3 n LEU 47 CO 0.48 -0.85 -0.44 -1.38 -1.11 0.00 0.00 177.39 174.09 2dk3 s HIS 48 N 8.16 2.85 -1.40 1.96 -3.43 0.18 -4.59 115.29 119.03 2dk3 s HIS 48 Ca 1.18 -0.90 0.00 0.00 -0.80 0.00 0.00 55.06 54.54 2dk3 s HIS 48 Cb -1.03 -1.95 0.00 0.00 -1.43 0.00 0.00 32.58 28.18 2dk3 s HIS 48 CO 0.50 -0.42 0.00 0.09 -2.00 0.00 0.00 174.74 172.91 2dk3 n ASN 49 N 4.14 -4.73 -0.15 7.38 3.02 -1.26 -1.08 115.26 122.58 2dk3 n ASN 49 Ca -0.19 0.13 0.00 0.00 -0.03 0.00 0.00 54.58 54.49 2dk3 n ASN 49 Cb 0.52 -4.00 0.00 0.00 -0.61 0.00 0.00 39.78 35.69 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 -0.85 0.65 2.86 7.41 0.00 -1.26 -4.37 105.19 109.63 2dk3 n GLY 50 Ca -0.19 -0.76 -0.15 0.00 0.00 0.00 0.00 46.02 44.93 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 -2.29 -0.44 -0.03 1.61 0.52 -0.24 -2.71 118.94 115.35 2dk3 s TRP 51 Ca 0.00 0.57 0.06 0.00 0.02 0.00 0.00 56.10 56.75 2dk3 s TRP 51 Cb 0.00 -0.19 -0.02 0.00 -1.15 0.00 0.00 33.47 32.11 2dk3 s TRP 51 CO 0.00 -0.56 -0.20 -1.50 0.02 0.00 0.00 176.95 174.71 2dk3 s ILE 52 N 2.40 2.53 0.19 2.03 -1.16 -1.22 -0.65 121.20 125.32 2dk3 s ILE 52 Ca 0.06 -0.93 -0.06 0.00 -0.51 0.00 0.00 60.65 59.21 2dk3 s ILE 52 Cb -0.15 -1.94 -0.06 0.00 0.61 0.00 0.00 42.46 40.93 2dk3 s ILE 52 CO -0.12 0.59 0.46 -1.81 -2.81 0.00 0.00 174.94 171.24 2dk3 s ASP 53 N -0.66 6.53 -0.13 4.50 1.11 -1.25 -1.61 116.67 125.15 2dk3 s ASP 53 Ca 0.11 0.71 -0.06 0.00 0.18 0.00 0.00 52.55 53.49 2dk3 s ASP 53 Cb -0.10 -2.14 0.06 0.00 1.07 0.00 0.00 42.92 41.80 2dk3 s ASP 53 CO -0.00 -0.02 0.29 0.54 1.18 0.00 0.00 175.17 177.15 2dk3 s VAL 54 N -1.77 -0.20 -0.87 -1.27 0.11 -1.05 -1.49 120.40 113.87 2dk3 s VAL 54 Ca 0.43 0.18 -0.16 0.00 -2.93 0.00 0.00 61.98 59.51 2dk3 s VAL 54 Cb -0.12 -0.45 0.18 0.00 -1.53 0.00 0.00 36.38 34.46 2dk3 s VAL 54 CO 0.24 0.08 0.91 -0.89 -3.33 0.00 0.00 175.10 172.11 2dk3 s THR 55 N 1.74 5.23 0.72 5.04 2.01 -0.84 -3.20 115.64 126.34 2dk3 s THR 55 Ca -0.05 -2.07 -0.16 0.00 0.31 0.00 0.00 61.69 59.71 2dk3 s THR 55 Cb -0.11 -4.60 0.02 0.00 0.01 0.00 0.00 72.50 67.82 2dk3 s THR 55 CO -0.09 -1.23 1.12 0.79 -0.69 0.00 0.00 174.62 174.52 2dk3 n TRP 56 N 5.08 1.20 -0.03 4.92 7.02 -1.26 -3.70 117.44 130.67 2dk3 n TRP 56 Ca 0.18 0.41 -0.11 0.00 -1.02 0.00 0.00 57.50 56.95 2dk3 n TRP 56 Cb 0.48 -2.14 -0.06 0.00 -2.42 0.00 0.00 31.31 27.17 2dk3 n TRP 56 CO 0.00 0.00 0.00 0.22 -2.02 0.00 0.00 177.69 175.89 2dk3 h ASP 57 N -0.16 0.17 -0.56 -0.99 3.58 -1.93 -3.04 116.42 113.49 2dk3 h ASP 57 Ca -0.48 -0.16 0.11 0.00 0.42 0.00 0.00 57.03 56.92 2dk3 h ASP 57 Cb 1.33 -0.04 -0.10 0.00 1.72 0.00 0.00 39.33 42.24 2dk3 h ASP 57 CO 0.49 0.28 -0.05 0.00 -2.88 0.00 0.00 179.24 177.08 2dk3 h ALA 58 N 0.89 0.49 0.00 -0.78 0.00 -1.88 -3.47 119.26 114.52 2dk3 h ALA 58 Ca 0.04 0.19 0.00 0.00 0.00 0.00 0.00 54.91 55.14 2dk3 h ALA 58 Cb 0.16 0.34 0.00 0.00 0.00 0.00 0.00 17.79 18.29 2dk3 h ALA 58 CO -0.00 -0.41 0.00 0.41 0.00 0.00 0.00 179.25 179.25 2dk3 n GLY 59 N -1.36 3.70 0.00 0.00 0.00 -1.15 -4.96 105.19 101.43 2dk3 n GLY 59 Ca 0.07 -0.70 0.00 0.00 0.00 0.00 0.00 46.02 45.39 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 0.00 1.07 3.75 -0.02 0.00 -1.26 -4.80 105.19 103.92 2dk3 n GLY 60 Ca 0.00 -0.31 -0.38 0.00 0.00 0.00 0.00 46.02 45.33 2dk3 n GLY 60 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2dk3 s SER 61 N 0.00 6.81 0.17 1.61 0.15 -1.26 -4.24 113.70 116.94 2dk3 s SER 61 Ca 0.00 0.96 -0.23 0.00 0.70 0.00 0.00 55.95 57.38 2dk3 s SER 61 Cb 0.00 -2.31 0.06 0.00 -1.71 0.00 0.00 66.02 62.06 2dk3 s SER 61 CO 0.00 0.08 0.69 0.20 1.20 0.00 0.00 173.24 175.41 2dk3 s ASN 62 N 0.11 -0.44 0.05 5.45 0.01 -1.20 -4.94 114.94 113.99 2dk3 s ASN 62 Ca 0.28 -0.18 -0.21 0.00 -0.71 0.00 0.00 52.86 52.04 2dk3 s ASN 62 Cb -0.16 0.60 -0.06 0.00 0.41 0.00 0.00 41.25 42.03 2dk3 s ASN 62 CO 0.13 -1.02 0.62 -0.55 -1.51 0.00 0.00 177.10 174.77 2dk3 s SER 63 N -2.77 7.08 0.05 -1.22 0.15 -1.26 -2.54 113.70 113.18 2dk3 s SER 63 Ca 0.05 1.28 0.09 0.00 0.70 0.00 0.00 55.95 58.07 2dk3 s SER 63 Cb -0.02 -2.38 -0.03 0.00 -1.71 0.00 0.00 66.02 61.87 2dk3 s SER 63 CO -0.06 0.19 -0.24 -0.31 1.20 0.00 0.00 173.24 174.01 2dk3 s TYR 64 N -0.70 2.39 -0.14 3.44 1.51 -0.63 -4.91 117.35 118.30 2dk3 s TYR 64 Ca 0.31 -0.37 -0.29 0.00 -1.01 0.00 0.00 57.07 55.72 2dk3 s TYR 64 Cb -0.19 -1.41 -0.06 0.00 -0.11 0.00 0.00 41.96 40.19 2dk3 s TYR 64 CO 0.19 0.17 2.00 1.03 -1.11 0.00 0.00 175.55 177.83 2dk3 s ARG 65 N -1.33 3.60 -0.13 -0.62 0.52 -1.26 -3.44 118.95 116.28 2dk3 s ARG 65 Ca 0.13 2.12 0.15 0.00 -0.52 0.00 0.00 55.73 57.60 2dk3 s ARG 65 Cb -0.10 -4.23 0.33 0.00 0.52 0.00 0.00 34.95 31.47 2dk3 s ARG 65 CO 0.03 -1.56 1.17 -1.33 0.02 0.00 0.00 175.30 173.63 2dk3 n MET 66 N 8.13 1.12 0.00 3.54 2.81 -1.12 -0.80 117.12 130.80 2dk3 n MET 66 Ca 0.24 -2.66 0.00 0.00 -1.81 0.00 0.00 57.70 53.47 2dk3 n MET 66 Cb 0.44 -1.27 0.00 0.00 -0.71 0.00 0.00 33.22 31.68 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 -0.92 0.69 0.34 3.03 0.00 -1.22 -4.81 105.19 102.30 2dk3 n GLY 67 Ca 0.14 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.20 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 0.53 -0.11 4.61 0.00 -1.71 0.10 119.26 122.68 2dk3 h ALA 68 Ca 0.00 0.34 -0.01 0.00 0.00 0.00 0.00 54.91 55.24 2dk3 h ALA 68 Cb 0.00 0.75 -0.01 0.00 0.00 0.00 0.00 17.79 18.53 2dk3 h ALA 68 CO 0.00 -0.43 -0.04 0.39 0.00 0.00 0.00 179.25 179.17 2dk3 n GLU 69 N -5.57 1.91 -2.48 0.00 1.02 -1.26 -4.95 120.64 109.31 2dk3 n GLU 69 Ca 0.13 -2.76 -0.09 0.00 -0.02 0.00 0.00 57.16 54.42 2dk3 n GLU 69 Cb 0.45 -1.65 0.01 0.00 -0.02 0.00 0.00 31.44 30.23 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 -1.07 0.12 2.84 0.62 0.00 0.02 -5.03 105.19 102.69 2dk3 n GLY 70 Ca 0.19 -0.42 -0.27 0.00 0.00 0.00 0.00 46.02 45.52 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 -4.88 1.12 -0.58 1.61 -0.14 -1.26 -4.93 119.74 110.68 2dk3 s LYS 71 Ca 0.10 -0.35 -0.23 0.00 -1.36 0.00 0.00 55.97 54.13 2dk3 s LYS 71 Cb -0.04 -1.78 0.05 0.00 -1.68 0.00 0.00 37.83 34.38 2dk3 s LYS 71 CO 0.12 -0.43 0.89 -0.06 -0.76 0.00 0.00 175.35 175.11 2dk3 s PHE 72 N 1.75 2.80 -0.05 3.18 0.08 -1.26 -3.29 117.98 121.19 2dk3 s PHE 72 Ca 0.02 -0.28 0.03 0.00 0.12 0.00 0.00 56.93 56.81 2dk3 s PHE 72 Cb -0.15 -4.05 -0.25 0.00 -0.57 0.00 0.00 43.02 38.00 2dk3 s PHE 72 CO -0.07 -1.39 0.63 -0.44 -0.10 0.00 0.00 175.22 173.84 2dk3 h ASP 73 N 9.34 0.22 -2.22 1.36 5.19 -1.21 -3.21 116.42 125.89 2dk3 h ASP 73 Ca -0.27 -0.43 -0.52 0.00 -0.62 0.00 0.00 57.03 55.18 2dk3 h ASP 73 Cb 1.08 -0.07 -0.06 0.00 0.18 0.00 0.00 39.33 40.45 2dk3 h ASP 73 CO 1.10 1.38 -0.56 -0.76 -3.12 0.00 0.00 179.24 177.28 2dk3 s LEU 74 N -6.62 3.65 0.35 1.55 1.43 -1.26 0.31 118.68 118.11 2dk3 s LEU 74 Ca -0.11 -0.35 -0.07 0.00 -1.03 0.00 0.00 54.13 52.57 2dk3 s LEU 74 Cb 0.07 -2.19 0.02 0.00 0.03 0.00 0.00 46.19 44.13 2dk3 s LEU 74 CO 0.81 -0.02 0.58 -1.59 0.23 0.00 0.00 176.35 176.36 2dk3 s LYS 75 N -3.77 2.01 0.48 1.70 -2.85 0.76 -4.69 119.74 113.39 2dk3 s LYS 75 Ca 0.32 -1.64 -0.22 0.00 -1.00 0.00 0.00 55.97 53.43 2dk3 s LYS 75 Cb -0.08 0.50 -0.07 0.00 -2.06 0.00 0.00 37.83 36.13 2dk3 s LYS 75 CO 0.24 -0.87 1.17 -0.51 0.10 0.00 0.00 175.35 175.48 2dk3 s LEU 76 N -3.18 3.95 0.68 2.77 1.43 -1.26 -0.32 118.68 122.75 2dk3 s LEU 76 Ca 0.25 2.32 -0.14 0.00 -1.03 0.00 0.00 54.13 55.53 2dk3 s LEU 76 Cb -0.02 -4.31 0.01 0.00 0.03 0.00 0.00 46.19 41.90 2dk3 s LEU 76 CO 0.17 -1.03 1.10 0.00 0.23 0.00 0.00 176.35 176.81 2dk3 s ALA 77 N -1.57 2.46 -0.99 4.21 0.00 -1.13 -4.39 121.76 120.36 2dk3 s ALA 77 Ca 0.66 0.43 -0.24 0.00 0.00 0.00 0.00 51.96 52.82 2dk3 s ALA 77 Cb -0.29 -3.29 -0.06 0.00 0.00 0.00 0.00 23.12 19.49 2dk3 s ALA 77 CO 0.34 -1.34 1.94 -1.25 0.00 0.00 0.00 175.76 175.46 2dk3 s PRO 78 N -4.34 2.54 0.00 0.00 0.04 -1.26 -1.98 135.00 130.00 2dk3 s PRO 78 Ca 0.65 -0.55 0.00 0.00 0.04 0.00 0.00 61.00 61.14 2dk3 s PRO 78 Cb -0.19 -5.12 0.00 0.00 0.04 0.00 0.00 34.50 29.24 2dk3 s PRO 78 CO 0.45 -3.55 0.00 0.41 0.04 0.00 0.00 177.00 174.35 2dk3 n GLY 79 N 6.55 0.91 3.73 0.56 0.00 -1.26 -5.11 105.19 110.57 2dk3 n GLY 79 Ca 0.42 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 46.03 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 -1.85 3.68 -0.58 1.61 6.14 -0.84 -5.02 117.35 120.49 2dk3 s TYR 80 Ca 0.00 1.44 0.04 0.00 0.64 0.00 0.00 57.07 59.19 2dk3 s TYR 80 Cb 0.00 -2.86 0.17 0.00 0.42 0.00 0.00 41.96 39.69 2dk3 s TYR 80 CO 0.00 0.18 0.42 0.45 0.64 0.00 0.00 175.55 177.24 2dk3 s SER 81 N 0.35 3.52 0.33 4.32 0.15 -1.26 -4.81 113.70 116.31 2dk3 s SER 81 Ca 0.40 -3.50 0.00 0.00 0.70 0.00 0.00 55.95 53.55 2dk3 s SER 81 Cb -0.20 -1.17 0.00 0.00 -1.71 0.00 0.00 66.02 62.95 2dk3 s SER 81 CO 0.22 -0.13 0.00 0.61 1.20 0.00 0.00 173.24 175.15 2dk3 n GLY 82 N 2.37 -0.84 3.66 9.45 0.00 -1.26 -4.55 105.19 114.03 2dk3 n GLY 82 Ca 0.23 -0.60 -0.42 0.00 0.00 0.00 0.00 46.02 45.22 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 -1.02 4.21 -0.01 1.61 0.04 -1.26 -4.93 135.00 133.64 2dk3 s PRO 83 Ca 0.00 2.01 -0.36 0.00 0.04 0.00 0.00 61.00 62.69 2dk3 s PRO 83 Cb 0.00 -3.88 -0.14 0.00 0.04 0.00 0.00 34.50 30.52 2dk3 s PRO 83 CO 0.00 -0.78 1.65 0.45 0.04 0.00 0.00 177.00 178.36 2dk3 n SER 84 N 6.81 2.77 -4.45 6.66 2.88 -1.26 -1.26 113.62 125.77 2dk3 n SER 84 Ca 0.16 1.06 -0.41 0.00 -1.33 0.00 0.00 58.87 58.34 2dk3 n SER 84 Cb 0.43 -1.31 -0.08 0.00 -0.75 0.00 0.00 64.21 62.51 2dk3 n SER 84 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 2dk3 n SER 85 N 4.55 -1.68 -0.29 -3.46 3.41 -1.26 -5.25 113.62 109.64 2dk3 n SER 85 Ca 0.21 -1.21 0.04 0.00 -0.26 0.00 0.00 58.87 57.64 2dk3 n SER 85 Cb 0.24 -1.55 0.03 0.00 -0.26 0.00 0.00 64.21 62.67 2dk3 n SER 85 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49