#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 3.23 -0.12 1.61 0.15 -1.26 -5.13 113.70 112.19 2dk3 s SER 2 Ca 0.00 -0.92 -0.06 0.00 0.70 0.00 0.00 55.95 55.66 2dk3 s SER 2 Cb 0.00 -0.85 -0.04 0.00 -1.71 0.00 0.00 66.02 63.42 2dk3 s SER 2 CO 0.00 -0.26 0.12 -0.55 1.20 0.00 0.00 173.24 173.75 2dk3 s SER 3 N 1.66 6.26 0.00 5.45 0.15 -1.26 -4.96 113.70 121.00 2dk3 s SER 3 Ca -0.02 0.43 0.00 0.00 0.70 0.00 0.00 55.95 57.06 2dk3 s SER 3 Cb -0.17 -2.00 0.00 0.00 -1.71 0.00 0.00 66.02 62.13 2dk3 s SER 3 CO -0.07 0.40 0.00 0.61 1.20 0.00 0.00 173.24 175.38 2dk3 n GLY 4 N 2.01 -1.70 2.89 9.45 0.00 -1.26 -5.14 105.19 111.44 2dk3 n GLY 4 Ca -0.20 0.57 -0.30 0.00 0.00 0.00 0.00 46.02 46.10 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 0.00 3.96 -0.20 1.61 0.01 -1.26 -5.09 113.70 112.73 2dk3 s SER 5 Ca 0.00 -1.42 -0.29 0.00 1.31 0.00 0.00 55.95 55.55 2dk3 s SER 5 Cb 0.00 -1.13 -0.04 0.00 0.21 0.00 0.00 66.02 65.06 2dk3 s SER 5 CO 0.00 -0.31 1.92 -0.94 0.41 0.00 0.00 173.24 174.32 2dk3 s SER 6 N 1.41 5.97 0.02 2.44 1.04 -1.26 -4.98 113.70 118.34 2dk3 s SER 6 Ca 0.01 1.81 0.09 0.00 0.48 0.00 0.00 55.95 58.33 2dk3 s SER 6 Cb -0.18 -2.52 -0.03 0.00 0.10 0.00 0.00 66.02 63.39 2dk3 s SER 6 CO -0.11 -1.57 -0.26 -0.83 0.98 0.00 0.00 173.24 171.45 2dk3 s GLY 7 N 6.06 1.35 -0.17 7.32 0.00 -1.26 -5.04 107.32 115.59 2dk3 s GLY 7 Ca 0.86 -1.21 -0.15 0.00 0.00 0.00 0.00 44.72 44.22 2dk3 s GLY 7 CO 0.34 -1.07 0.29 -0.24 0.00 0.00 0.00 173.10 172.43 2dk3 h VAL 8 N 4.33 0.79 -5.06 1.40 3.04 -2.07 -3.49 116.25 115.19 2dk3 h VAL 8 Ca -0.45 -2.26 -0.31 0.00 -1.01 0.00 0.00 66.70 62.67 2dk3 h VAL 8 Cb 1.13 2.36 -0.02 0.00 -2.01 0.00 0.00 31.29 32.75 2dk3 h VAL 8 CO 0.45 0.58 -0.14 -2.11 -1.01 0.00 0.00 177.57 175.34 2dk3 n ARG 9 N -4.00 1.02 -3.24 4.17 1.85 -1.26 -4.76 116.66 110.43 2dk3 n ARG 9 Ca -0.32 -1.87 -0.16 0.00 -1.00 0.00 0.00 57.85 54.50 2dk3 n ARG 9 Cb 0.85 0.16 0.05 0.00 -1.05 0.00 0.00 32.46 32.48 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 -2.00 -4.95 -0.10 2.89 7.64 -1.26 -4.96 113.62 110.89 2dk3 n SER 10 Ca 0.00 -0.37 -0.18 0.00 1.01 0.00 0.00 58.87 59.33 2dk3 n SER 10 Cb 0.34 -3.60 -0.09 0.00 -1.01 0.00 0.00 64.21 59.85 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 -1.84 0.00 -0.88 1.43 4.15 -1.95 -3.37 115.11 112.64 2dk3 h GLN 11 Ca -0.39 0.00 0.21 0.00 0.77 0.00 0.00 58.65 59.24 2dk3 h GLN 11 Cb 1.25 0.00 -0.06 0.00 0.21 0.00 0.00 27.48 28.88 2dk3 h GLN 11 CO 0.38 0.79 0.60 -0.24 -1.93 0.00 0.00 178.83 178.43 2dk3 h VAL 12 N -1.00 0.66 -0.14 2.39 3.04 -1.99 0.31 116.25 119.53 2dk3 h VAL 12 Ca -0.27 -0.11 0.04 0.00 -1.01 0.00 0.00 66.70 65.35 2dk3 h VAL 12 Cb 1.13 0.31 -0.01 0.00 -2.01 0.00 0.00 31.29 30.72 2dk3 h VAL 12 CO -0.17 0.06 0.22 -0.07 -1.01 0.00 0.00 177.57 176.61 2dk3 h LEU 13 N 0.31 0.00 -0.89 3.16 3.38 -1.92 0.39 115.31 119.74 2dk3 h LEU 13 Ca 0.45 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.42 2dk3 h LEU 13 Cb 1.26 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.01 2dk3 h LEU 13 CO -0.14 0.00 0.00 0.11 0.09 0.00 0.00 178.44 178.50 2dk3 h LYS 14 N 0.00 0.00 0.00 1.13 1.57 -0.57 -3.00 116.57 115.70 2dk3 h LYS 14 Ca 0.06 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.84 2dk3 h LYS 14 Cb 0.51 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.82 2dk3 h LYS 14 CO -0.00 0.00 -0.82 0.66 -0.57 0.00 0.00 179.45 178.72 2dk3 n TYR 15 N -3.09 0.00 -1.45 -1.35 4.02 0.13 -4.81 117.16 110.61 2dk3 n TYR 15 Ca 0.02 0.00 -0.33 0.00 -0.01 0.00 0.00 57.90 57.58 2dk3 n TYR 15 Cb 0.39 -0.02 -0.08 0.00 -0.02 0.00 0.00 39.34 39.61 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 -1.42 1.04 -4.37 -0.72 2.81 -0.58 -4.85 117.12 109.01 2dk3 n MET 16 Ca 0.03 -1.91 -0.27 0.00 -1.81 0.00 0.00 57.70 53.74 2dk3 n MET 16 Cb 0.26 -3.33 -0.11 0.00 -0.71 0.00 0.00 33.22 29.33 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 9.78 2.65 -0.73 2.03 -7.23 -1.26 -3.67 120.40 121.96 2dk3 s VAL 17 Ca 0.68 -1.89 -0.26 0.00 -1.81 0.00 0.00 61.98 58.70 2dk3 s VAL 17 Cb 0.06 -2.29 -0.03 0.00 0.56 0.00 0.00 36.38 34.68 2dk3 s VAL 17 CO 0.18 -0.11 1.90 -2.16 -0.31 0.00 0.00 175.10 174.60 2dk3 s PRO 18 N -2.70 2.59 0.00 4.82 0.04 -1.25 -2.43 135.00 136.07 2dk3 s PRO 18 Ca 0.22 0.23 0.00 0.00 0.04 0.00 0.00 61.00 61.50 2dk3 s PRO 18 Cb -0.08 -4.67 0.00 0.00 0.04 0.00 0.00 34.50 29.79 2dk3 s PRO 18 CO 0.12 -3.00 0.00 0.41 0.04 0.00 0.00 177.00 174.56 2dk3 n GLY 19 N 6.18 -0.30 4.00 0.56 0.00 0.38 -4.82 105.19 111.19 2dk3 n GLY 19 Ca 0.29 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.08 2dk3 n GLY 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2dk3 s ALA 20 N -0.39 3.98 -0.03 4.61 0.00 -1.02 -4.89 121.76 124.02 2dk3 s ALA 20 Ca 0.00 -1.85 -0.04 0.00 0.00 0.00 0.00 51.96 50.07 2dk3 s ALA 20 Cb 0.00 -1.85 -0.04 0.00 0.00 0.00 0.00 23.12 21.23 2dk3 s ALA 20 CO 0.00 -1.29 0.18 1.03 0.00 0.00 0.00 175.76 175.68 2dk3 s ARG 21 N -5.01 3.45 0.15 0.00 1.81 -1.26 -2.02 118.95 116.07 2dk3 s ARG 21 Ca 0.65 -0.27 -0.18 0.00 -1.72 0.00 0.00 55.73 54.21 2dk3 s ARG 21 Cb -0.05 -3.12 0.04 0.00 -0.45 0.00 0.00 34.95 31.37 2dk3 s ARG 21 CO 0.43 0.70 0.48 0.14 -0.68 0.00 0.00 175.30 176.36 2dk3 s VAL 22 N -1.26 0.04 0.34 3.52 -7.23 -1.14 -3.55 120.40 111.12 2dk3 s VAL 22 Ca 0.25 -0.52 0.04 0.00 -1.81 0.00 0.00 61.98 59.94 2dk3 s VAL 22 Cb -0.13 -1.26 -0.02 0.00 0.56 0.00 0.00 36.38 35.54 2dk3 s VAL 22 CO 0.16 -0.19 0.36 0.27 -0.31 0.00 0.00 175.10 175.39 2dk3 s ILE 23 N -3.81 0.00 0.27 -0.62 -4.36 0.83 -0.49 121.20 113.02 2dk3 s ILE 23 Ca 0.04 -1.84 -0.30 0.00 -0.26 0.00 0.00 60.65 58.30 2dk3 s ILE 23 Cb 0.00 -2.57 -0.10 0.00 1.25 0.00 0.00 42.46 41.05 2dk3 s ILE 23 CO -0.09 0.00 1.37 0.00 0.24 0.00 0.00 174.94 176.45 2dk3 s ARG 24 N -3.26 4.32 0.00 0.37 1.70 -1.26 -1.59 118.95 119.23 2dk3 s ARG 24 Ca 0.37 2.23 0.00 0.00 -0.47 0.00 0.00 55.73 57.85 2dk3 s ARG 24 Cb 0.01 -3.11 0.00 0.00 -0.57 0.00 0.00 34.95 31.28 2dk3 s ARG 24 CO 0.25 -0.30 0.00 0.41 -1.08 0.00 0.00 175.30 174.58 2dk3 n GLY 25 N 1.70 1.78 0.09 3.88 0.00 0.10 -4.70 105.19 108.03 2dk3 n GLY 25 Ca 0.04 -1.82 -0.04 0.00 0.00 0.00 0.00 46.02 44.19 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 0.78 -1.86 0.99 4.32 -1.26 -4.07 117.00 115.90 2dk3 n LEU 26 Ca 0.00 0.36 -0.17 0.00 -0.02 0.00 0.00 56.01 56.17 2dk3 n LEU 26 Cb 0.00 0.15 0.07 0.00 -1.62 0.00 0.00 43.42 42.02 2dk3 n LEU 26 CO 0.00 0.28 1.13 0.47 -1.22 0.00 0.00 177.39 178.05 2dk3 n ASP 27 N -2.93 5.29 -4.47 -1.43 8.00 -1.23 -4.84 116.55 114.94 2dk3 n ASP 27 Ca -0.15 -3.08 -0.43 0.00 0.71 0.00 0.00 54.79 51.84 2dk3 n ASP 27 Cb 0.95 -0.89 -0.03 0.00 -0.02 0.00 0.00 41.12 41.13 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 -2.07 2.94 -0.58 1.24 -0.11 -1.26 -4.53 118.94 114.58 2dk3 s TRP 28 Ca 0.35 -1.17 0.00 0.00 1.22 0.00 0.00 56.10 56.51 2dk3 s TRP 28 Cb 0.29 -4.36 0.51 0.00 -1.50 0.00 0.00 33.47 28.41 2dk3 s TRP 28 CO 0.02 -1.60 1.95 0.36 -4.62 0.00 0.00 176.95 173.07 2dk3 n LYS 29 N 7.16 2.58 -4.40 5.86 2.85 -1.26 -4.95 118.16 125.99 2dk3 n LYS 29 Ca 0.22 -3.25 -0.28 0.00 -1.05 0.00 0.00 58.31 53.95 2dk3 n LYS 29 Cb 0.49 -2.24 -0.06 0.00 -0.65 0.00 0.00 35.03 32.56 2dk3 n LYS 29 CO 0.00 0.00 0.00 0.91 -0.05 0.00 0.00 177.40 178.26 2dk3 n TRP 30 N -0.98 0.85 -2.85 5.58 5.03 -1.26 -5.17 117.44 118.64 2dk3 n TRP 30 Ca 0.60 -2.33 -0.17 0.00 3.03 0.00 0.00 57.50 58.63 2dk3 n TRP 30 Cb 0.98 -0.23 0.07 0.00 -1.03 0.00 0.00 31.31 31.09 2dk3 n TRP 30 CO 0.00 0.00 0.00 0.54 -0.03 0.00 0.00 177.69 178.20 2dk3 n ARG 31 N -1.09 0.43 -2.17 -0.99 1.74 -1.26 -4.97 116.66 108.35 2dk3 n ARG 31 Ca -0.16 -2.43 -0.31 0.00 -0.77 0.00 0.00 57.85 54.18 2dk3 n ARG 31 Cb 0.59 -0.33 -0.05 0.00 -1.02 0.00 0.00 32.46 31.65 2dk3 n ARG 31 CO 0.00 0.00 0.00 0.16 -1.52 0.00 0.00 177.63 176.27 2dk3 s ASP 32 N -4.09 5.40 0.05 0.55 1.47 -1.26 -4.71 116.67 114.09 2dk3 s ASP 32 Ca 0.51 -1.74 -0.17 0.00 1.18 0.00 0.00 52.55 52.34 2dk3 s ASP 32 Cb -0.04 -2.59 -0.19 0.00 -0.34 0.00 0.00 42.92 39.77 2dk3 s ASP 32 CO 0.33 -2.67 1.21 1.56 0.68 0.00 0.00 175.17 176.29 2dk3 h GLN 33 N 9.43 0.58 -1.70 2.11 1.08 -2.00 -3.25 115.11 121.36 2dk3 h GLN 33 Ca 0.25 -0.51 -0.39 0.00 -1.45 0.00 0.00 58.65 56.55 2dk3 h GLN 33 Cb 0.93 0.12 -0.15 0.00 -0.05 0.00 0.00 27.48 28.33 2dk3 h GLN 33 CO 1.27 1.14 0.39 -0.40 -0.95 0.00 0.00 178.83 180.28 2dk3 n ASP 34 N -4.13 6.45 -0.16 1.46 5.75 -1.26 -3.15 116.55 121.51 2dk3 n ASP 34 Ca -0.09 -3.11 0.02 0.00 -0.01 0.00 0.00 54.79 51.61 2dk3 n ASP 34 Cb 0.68 -1.13 -0.01 0.00 -1.03 0.00 0.00 41.12 39.63 2dk3 n ASP 34 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 2dk3 n GLY 35 N 0.59 -1.89 3.05 6.12 0.00 -1.23 -3.47 105.19 108.37 2dk3 n GLY 35 Ca 0.38 -1.46 -0.22 0.00 0.00 0.00 0.00 46.02 44.71 2dk3 n GLY 35 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2dk3 s SER 36 N -4.73 1.56 0.61 1.61 1.04 -1.26 -2.82 113.70 109.70 2dk3 s SER 36 Ca 0.00 -0.25 -0.17 0.00 0.48 0.00 0.00 55.95 56.02 2dk3 s SER 36 Cb 0.00 -0.40 -0.02 0.00 0.10 0.00 0.00 66.02 65.70 2dk3 s SER 36 CO 0.00 0.10 1.12 -2.16 0.98 0.00 0.00 173.24 173.28 2dk3 s PRO 37 N 0.09 3.02 -0.49 4.02 0.04 -1.26 -5.01 135.00 135.42 2dk3 s PRO 37 Ca -0.03 1.48 -0.44 0.00 0.04 0.00 0.00 61.00 62.05 2dk3 s PRO 37 Cb -0.09 -1.97 -0.19 0.00 0.04 0.00 0.00 34.50 32.29 2dk3 s PRO 37 CO 0.01 -1.09 2.08 1.04 0.04 0.00 0.00 177.00 179.08 2dk3 n GLN 38 N -1.98 0.05 0.00 4.56 3.00 -1.13 -4.91 117.38 116.98 2dk3 n GLN 38 Ca 0.11 0.01 0.00 0.00 -0.01 0.00 0.00 57.00 57.11 2dk3 n GLN 38 Cb 0.52 -1.54 0.00 0.00 0.00 0.00 0.00 30.24 29.21 2dk3 n GLN 38 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 2dk3 n GLY 39 N 7.08 1.29 3.71 1.08 0.00 -1.23 -5.00 105.19 112.13 2dk3 n GLY 39 Ca 0.52 -1.67 -0.32 0.00 0.00 0.00 0.00 46.02 44.54 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 1.68 2.86 0.00 1.61 8.01 -1.26 -4.62 118.70 126.97 2dk3 s GLU 40 Ca 0.00 -0.59 0.00 0.00 0.01 0.00 0.00 54.97 54.39 2dk3 s GLU 40 Cb 0.00 -2.72 0.00 0.00 -4.31 0.00 0.00 34.13 27.10 2dk3 s GLU 40 CO 0.00 0.62 0.00 0.41 0.01 0.00 0.00 175.26 176.30 2dk3 n GLY 41 N 1.25 3.66 3.02 -1.39 0.00 0.36 -4.38 105.19 107.73 2dk3 n GLY 41 Ca -0.14 -2.13 -0.09 0.00 0.00 0.00 0.00 46.02 43.66 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 0.38 -0.62 0.28 2.61 2.01 -1.24 -2.88 115.64 116.18 2dk3 s THR 42 Ca 0.00 0.01 -0.30 0.00 0.31 0.00 0.00 61.69 61.72 2dk3 s THR 42 Cb 0.00 -0.76 -0.13 0.00 0.01 0.00 0.00 72.50 71.62 2dk3 s THR 42 CO 0.00 -0.06 1.30 0.52 -0.69 0.00 0.00 174.62 175.70 2dk3 n VAL 43 N 5.37 1.46 -0.11 3.82 0.31 -0.86 -0.73 118.33 127.60 2dk3 n VAL 43 Ca -0.05 -0.37 0.00 0.00 -0.01 0.00 0.00 64.34 63.91 2dk3 n VAL 43 Cb 0.50 -1.42 0.00 0.00 -0.91 0.00 0.00 33.84 32.01 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 1.10 0.00 -4.20 2.52 5.66 0.26 0.14 114.28 119.76 2dk3 n THR 44 Ca 0.09 -0.34 -0.15 0.00 -3.05 0.00 0.00 64.05 60.59 2dk3 n THR 44 Cb 0.33 1.11 -0.11 0.00 -1.55 0.00 0.00 70.33 70.11 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 -0.45 0.92 -0.14 1.09 0.00 -0.74 -4.62 107.32 103.38 2dk3 s GLY 45 Ca 0.00 -1.22 -0.25 0.00 0.00 0.00 0.00 44.72 43.25 2dk3 s GLY 45 CO 0.00 -1.29 0.81 -0.54 0.00 0.00 0.00 173.10 172.08 2dk3 s GLU 46 N -2.75 4.34 -0.86 2.90 2.02 -1.26 -3.87 118.70 119.21 2dk3 s GLU 46 Ca 0.06 1.00 -0.29 0.00 0.02 0.00 0.00 54.97 55.76 2dk3 s GLU 46 Cb -0.03 -3.54 -0.18 0.00 0.10 0.00 0.00 34.13 30.47 2dk3 s GLU 46 CO 0.01 -0.23 2.62 -0.11 0.02 0.00 0.00 175.26 177.57 2dk3 n LEU 47 N 4.86 0.82 -4.47 1.80 7.94 -1.24 -4.67 117.00 122.03 2dk3 n LEU 47 Ca 0.03 -0.03 -0.36 0.00 -1.11 0.00 0.00 56.01 54.54 2dk3 n LEU 47 Cb 0.49 -1.10 -0.12 0.00 0.53 0.00 0.00 43.42 43.22 2dk3 n LEU 47 CO 0.48 -0.97 -0.27 -1.38 -1.11 0.00 0.00 177.39 174.14 2dk3 s HIS 48 N 9.79 3.11 -1.39 1.96 -3.43 0.07 -4.45 115.29 120.95 2dk3 s HIS 48 Ca 1.26 -0.34 -0.01 0.00 -0.80 0.00 0.00 55.06 55.17 2dk3 s HIS 48 Cb -0.96 -2.24 0.00 0.00 -1.43 0.00 0.00 32.58 27.96 2dk3 s HIS 48 CO 0.43 -0.30 0.05 0.09 -2.00 0.00 0.00 174.74 173.01 2dk3 n ASN 49 N 4.82 -4.83 0.00 7.38 4.13 -1.26 -0.86 115.26 124.64 2dk3 n ASN 49 Ca -0.16 0.06 0.00 0.00 1.68 0.00 0.00 54.58 56.16 2dk3 n ASN 49 Cb 0.52 -4.05 0.00 0.00 -1.54 0.00 0.00 39.78 34.71 2dk3 n ASN 49 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 2dk3 n GLY 50 N -0.94 0.57 2.60 7.41 0.00 -1.26 -4.32 105.19 109.24 2dk3 n GLY 50 Ca -0.18 -0.81 -0.26 0.00 0.00 0.00 0.00 46.02 44.77 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 0.20 -0.04 1.61 0.52 -0.04 -1.96 118.94 117.23 2dk3 s TRP 51 Ca 0.00 -0.38 0.04 0.00 0.02 0.00 0.00 56.10 55.78 2dk3 s TRP 51 Cb 0.00 -0.71 -0.03 0.00 -1.15 0.00 0.00 33.47 31.58 2dk3 s TRP 51 CO 0.00 -0.55 -0.14 -1.50 0.02 0.00 0.00 176.95 174.78 2dk3 s ILE 52 N 2.14 3.09 0.16 2.03 -1.16 -1.19 -0.75 121.20 125.52 2dk3 s ILE 52 Ca 0.03 -0.76 -0.07 0.00 -0.51 0.00 0.00 60.65 59.35 2dk3 s ILE 52 Cb -0.16 -2.23 -0.06 0.00 0.61 0.00 0.00 42.46 40.62 2dk3 s ILE 52 CO -0.13 0.56 0.43 -1.81 -2.81 0.00 0.00 174.94 171.18 2dk3 s ASP 53 N -0.83 6.55 -0.07 4.50 1.11 -1.25 -2.00 116.67 124.67 2dk3 s ASP 53 Ca 0.12 0.71 -0.03 0.00 0.18 0.00 0.00 52.55 53.53 2dk3 s ASP 53 Cb -0.11 -2.14 0.04 0.00 1.07 0.00 0.00 42.92 41.79 2dk3 s ASP 53 CO 0.01 0.02 0.16 0.54 1.18 0.00 0.00 175.17 177.09 2dk3 s VAL 54 N -1.68 -0.11 -0.66 -1.27 0.11 -1.06 -0.58 120.40 115.15 2dk3 s VAL 54 Ca 0.42 0.22 -0.16 0.00 -2.93 0.00 0.00 61.98 59.53 2dk3 s VAL 54 Cb -0.12 -0.27 0.15 0.00 -1.53 0.00 0.00 36.38 34.61 2dk3 s VAL 54 CO 0.23 0.09 0.67 -0.89 -3.33 0.00 0.00 175.10 171.87 2dk3 s THR 55 N 1.47 5.19 0.45 5.04 2.01 0.09 -3.11 115.64 126.78 2dk3 s THR 55 Ca -0.06 -1.64 -0.24 0.00 0.31 0.00 0.00 61.69 60.05 2dk3 s THR 55 Cb -0.12 -4.45 -0.07 0.00 0.01 0.00 0.00 72.50 67.87 2dk3 s THR 55 CO -0.06 -1.03 1.24 0.26 -0.69 0.00 0.00 174.62 174.34 2dk3 s TRP 56 N 1.56 2.79 0.12 4.92 0.52 0.15 -3.73 118.94 125.28 2dk3 s TRP 56 Ca 0.11 1.47 -0.13 0.00 0.02 0.00 0.00 56.10 57.58 2dk3 s TRP 56 Cb -0.21 -3.54 -0.07 0.00 -1.15 0.00 0.00 33.47 28.50 2dk3 s TRP 56 CO -0.00 -1.88 1.44 -0.44 0.02 0.00 0.00 176.95 176.09 2dk3 h ASP 57 N 2.23 0.90 0.16 2.95 3.32 -1.86 -3.27 116.42 120.86 2dk3 h ASP 57 Ca -0.50 -0.48 -0.30 0.00 0.02 0.00 0.00 57.03 55.77 2dk3 h ASP 57 Cb 1.25 -0.25 0.03 0.00 0.22 0.00 0.00 39.33 40.58 2dk3 h ASP 57 CO 0.61 1.19 -1.29 0.00 -1.72 0.00 0.00 179.24 178.03 2dk3 h ALA 58 N 0.73 -0.06 -3.00 3.45 0.00 -1.87 -3.47 119.26 115.04 2dk3 h ALA 58 Ca 0.05 -0.79 0.00 0.00 0.00 0.00 0.00 54.91 54.17 2dk3 h ALA 58 Cb 0.95 0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.88 2dk3 h ALA 58 CO 0.09 0.67 0.00 0.41 0.00 0.00 0.00 179.25 180.42 2dk3 n GLY 59 N 1.49 2.11 0.00 0.00 0.00 -1.19 -4.56 105.19 103.04 2dk3 n GLY 59 Ca -0.15 -1.76 0.00 0.00 0.00 0.00 0.00 46.02 44.11 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 1.58 3.10 -0.02 0.00 -1.26 -4.60 105.19 108.99 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 0.61 -0.08 0.02 1.61 1.04 -1.26 0.32 113.70 115.96 2dk3 s SER 61 Ca 0.00 0.05 -0.28 0.00 0.48 0.00 0.00 55.95 56.20 2dk3 s SER 61 Cb 0.00 0.29 0.10 0.00 0.10 0.00 0.00 66.02 66.50 2dk3 s SER 61 CO 0.00 -0.25 0.93 0.21 0.98 0.00 0.00 173.24 175.11 2dk3 s ASN 62 N -0.77 -0.31 -0.00 7.02 3.84 -1.18 -4.98 114.94 118.56 2dk3 s ASN 62 Ca -0.09 -0.08 -0.20 0.00 0.21 0.00 0.00 52.86 52.70 2dk3 s ASN 62 Cb -0.05 0.39 -0.05 0.00 -0.55 0.00 0.00 41.25 40.98 2dk3 s ASN 62 CO 0.01 -0.65 0.57 -0.44 -2.79 0.00 0.00 177.10 173.81 2dk3 s SER 63 N -2.57 6.95 0.02 -4.21 0.01 -1.26 -2.56 113.70 110.09 2dk3 s SER 63 Ca 0.07 1.13 0.07 0.00 1.31 0.00 0.00 55.95 58.54 2dk3 s SER 63 Cb -0.01 -2.35 -0.02 0.00 0.21 0.00 0.00 66.02 63.85 2dk3 s SER 63 CO -0.07 0.13 -0.22 -0.31 0.41 0.00 0.00 173.24 173.18 2dk3 s TYR 64 N -0.28 1.96 -0.00 2.43 1.51 -0.85 -4.97 117.35 117.15 2dk3 s TYR 64 Ca 0.30 -0.38 -0.30 0.00 -1.01 0.00 0.00 57.07 55.68 2dk3 s TYR 64 Cb -0.18 -1.21 -0.07 0.00 -0.11 0.00 0.00 41.96 40.39 2dk3 s TYR 64 CO 0.17 0.05 1.66 1.03 -1.11 0.00 0.00 175.55 177.35 2dk3 s ARG 65 N -0.93 4.19 -0.11 -0.62 0.52 -1.26 -3.20 118.95 117.54 2dk3 s ARG 65 Ca 0.09 2.26 0.17 0.00 -0.52 0.00 0.00 55.73 57.73 2dk3 s ARG 65 Cb -0.09 -3.85 0.40 0.00 0.52 0.00 0.00 34.95 31.94 2dk3 s ARG 65 CO 0.01 -0.80 1.19 -1.33 0.02 0.00 0.00 175.30 174.39 2dk3 n MET 66 N 6.54 0.87 0.00 3.54 2.81 -0.83 -0.55 117.12 129.50 2dk3 n MET 66 Ca 0.17 -2.66 0.00 0.00 -1.81 0.00 0.00 57.70 53.40 2dk3 n MET 66 Cb 0.42 -0.91 0.00 0.00 -0.71 0.00 0.00 33.22 32.02 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 0.97 0.34 3.03 0.00 -1.17 -4.81 105.19 103.12 2dk3 n GLY 67 Ca 0.13 0.00 0.05 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 n ALA 68 N 0.00 0.19 -0.92 4.61 0.00 -1.15 -0.40 120.51 122.84 2dk3 n ALA 68 Ca 0.00 1.01 0.09 0.00 0.00 0.00 0.00 53.44 54.54 2dk3 n ALA 68 Cb 0.00 -0.60 0.15 0.00 0.00 0.00 0.00 19.45 19.01 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 -5.50 1.86 -1.93 0.00 1.02 -1.26 -4.95 120.64 109.87 2dk3 n GLU 69 Ca 0.14 -2.51 -0.02 0.00 -0.02 0.00 0.00 57.16 54.76 2dk3 n GLU 69 Cb 0.46 -1.52 -0.00 0.00 -0.02 0.00 0.00 31.44 30.36 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 -1.08 0.32 2.94 0.62 0.00 0.46 -5.04 105.19 103.40 2dk3 n GLY 70 Ca 0.15 -0.83 -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 -3.88 1.73 -0.66 1.61 -0.14 -1.26 -4.91 119.74 112.23 2dk3 s LYS 71 Ca 0.00 -0.52 -0.19 0.00 -1.36 0.00 0.00 55.97 53.89 2dk3 s LYS 71 Cb 0.00 -2.00 0.11 0.00 -1.68 0.00 0.00 37.83 34.26 2dk3 s LYS 71 CO 0.00 -0.36 0.81 -0.06 -0.76 0.00 0.00 175.35 174.99 2dk3 s PHE 72 N 1.58 3.00 0.08 3.18 0.08 -1.26 -3.03 117.98 121.61 2dk3 s PHE 72 Ca 0.02 -1.00 -0.01 0.00 0.12 0.00 0.00 56.93 56.06 2dk3 s PHE 72 Cb -0.14 -4.09 -0.27 0.00 -0.57 0.00 0.00 43.02 37.95 2dk3 s PHE 72 CO -0.08 -1.37 1.14 -0.44 -0.10 0.00 0.00 175.22 174.36 2dk3 h ASP 73 N 9.13 0.32 -2.77 1.36 5.19 -1.06 -3.25 116.42 125.33 2dk3 h ASP 73 Ca -0.21 -0.35 -0.58 0.00 -0.62 0.00 0.00 57.03 55.27 2dk3 h ASP 73 Cb 1.07 -0.10 -0.08 0.00 0.18 0.00 0.00 39.33 40.40 2dk3 h ASP 73 CO 1.10 1.28 -0.58 -0.76 -3.12 0.00 0.00 179.24 177.16 2dk3 s LEU 74 N -7.01 3.76 0.10 1.55 1.43 -1.26 0.02 118.68 117.26 2dk3 s LEU 74 Ca -0.03 -0.14 -0.14 0.00 -1.03 0.00 0.00 54.13 52.79 2dk3 s LEU 74 Cb 0.08 -2.38 0.02 0.00 0.03 0.00 0.00 46.19 43.94 2dk3 s LEU 74 CO 0.87 0.08 0.33 -1.59 0.23 0.00 0.00 176.35 176.27 2dk3 s LYS 75 N -3.01 0.96 0.47 1.70 -2.85 -0.62 -4.73 119.74 111.66 2dk3 s LYS 75 Ca 0.30 -0.72 -0.23 0.00 -1.00 0.00 0.00 55.97 54.32 2dk3 s LYS 75 Cb -0.10 0.42 -0.08 0.00 -2.06 0.00 0.00 37.83 36.00 2dk3 s LYS 75 CO 0.23 -0.35 1.20 1.28 0.10 0.00 0.00 175.35 177.80 2dk3 n LEU 76 N -0.02 4.02 -4.76 2.77 4.77 -1.26 -0.12 117.00 122.40 2dk3 n LEU 76 Ca -0.16 1.02 -0.33 0.00 -0.03 0.00 0.00 56.01 56.51 2dk3 n LEU 76 Cb 0.63 -1.47 0.06 0.00 -2.33 0.00 0.00 43.42 40.30 2dk3 n LEU 76 CO 0.19 -0.97 0.76 0.00 -1.33 0.00 0.00 177.39 176.04 2dk3 s ALA 77 N -1.28 2.39 -1.06 -1.18 0.00 -1.23 -4.50 121.76 114.90 2dk3 s ALA 77 Ca 0.66 0.64 -0.23 0.00 0.00 0.00 0.00 51.96 53.02 2dk3 s ALA 77 Cb -0.48 -3.36 -0.07 0.00 0.00 0.00 0.00 23.12 19.21 2dk3 s ALA 77 CO 0.54 -1.40 1.94 -1.25 0.00 0.00 0.00 175.76 175.59 2dk3 s PRO 78 N -4.01 2.53 0.00 0.00 0.04 -1.26 -2.37 135.00 129.93 2dk3 s PRO 78 Ca 0.69 -0.79 0.00 0.00 0.04 0.00 0.00 61.00 60.94 2dk3 s PRO 78 Cb -0.23 -5.17 0.00 0.00 0.04 0.00 0.00 34.50 29.15 2dk3 s PRO 78 CO 0.42 -3.71 0.00 0.41 0.04 0.00 0.00 177.00 174.15 2dk3 n GLY 79 N 6.26 1.95 3.67 0.56 0.00 -1.26 -5.14 105.19 111.23 2dk3 n GLY 79 Ca 0.43 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 46.15 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 -1.95 2.93 0.01 1.61 6.14 -1.00 -5.13 117.35 119.97 2dk3 s TYR 80 Ca 0.00 -0.06 0.03 0.00 0.64 0.00 0.00 57.07 57.68 2dk3 s TYR 80 Cb 0.00 -1.50 -0.01 0.00 0.42 0.00 0.00 41.96 40.87 2dk3 s TYR 80 CO 0.00 0.48 -0.09 0.45 0.64 0.00 0.00 175.55 177.02 2dk3 s SER 81 N -2.37 1.07 0.71 4.32 0.15 -1.26 -4.90 113.70 111.42 2dk3 s SER 81 Ca 0.25 -0.26 -0.17 0.00 0.70 0.00 0.00 55.95 56.47 2dk3 s SER 81 Cb -0.11 -0.08 -0.10 0.00 -1.71 0.00 0.00 66.02 64.01 2dk3 s SER 81 CO 0.18 0.04 0.04 0.61 1.20 0.00 0.00 173.24 175.30 2dk3 n GLY 82 N 2.48 -2.75 3.72 9.45 0.00 -1.26 -4.86 105.19 111.98 2dk3 n GLY 82 Ca -0.16 -0.40 -0.42 0.00 0.00 0.00 0.00 46.02 45.04 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 -2.02 4.35 -0.32 1.61 0.04 -1.26 -4.90 135.00 132.50 2dk3 s PRO 83 Ca 0.57 2.04 -0.35 0.00 0.04 0.00 0.00 61.00 63.30 2dk3 s PRO 83 Cb -0.36 -3.24 -0.11 0.00 0.04 0.00 0.00 34.50 30.82 2dk3 s PRO 83 CO 0.66 -0.36 2.15 0.45 0.04 0.00 0.00 177.00 179.94 2dk3 n SER 84 N 3.54 2.30 -4.75 6.66 2.88 -1.26 -4.90 113.62 118.08 2dk3 n SER 84 Ca 0.10 0.47 -0.40 0.00 -1.33 0.00 0.00 58.87 57.70 2dk3 n SER 84 Cb 0.43 -1.28 -0.05 0.00 -0.75 0.00 0.00 64.21 62.56 2dk3 n SER 84 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 2dk3 s SER 85 N 6.95 7.38 0.00 -3.46 0.15 -1.26 -5.33 113.70 118.13 2dk3 s SER 85 Ca 1.07 2.11 0.00 0.00 0.70 0.00 0.00 55.95 59.83 2dk3 s SER 85 Cb -0.83 -2.61 0.00 0.00 -1.71 0.00 0.00 66.02 60.87 2dk3 s SER 85 CO 0.49 -0.08 0.00 0.61 1.20 0.00 0.00 173.24 175.46