#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 6.48 0.15 1.61 0.15 -1.26 -4.99 113.70 115.84 2dk3 s SER 2 Ca 0.00 -1.83 0.02 0.00 0.70 0.00 0.00 55.95 54.84 2dk3 s SER 2 Cb 0.00 -2.36 -0.04 0.00 -1.71 0.00 0.00 66.02 61.90 2dk3 s SER 2 CO 0.00 -1.08 -0.01 -0.44 1.20 0.00 0.00 173.24 172.91 2dk3 s SER 3 N 3.46 1.11 0.00 5.45 0.01 -1.26 -5.14 113.70 117.34 2dk3 s SER 3 Ca 0.25 -1.14 0.00 0.00 1.31 0.00 0.00 55.95 56.37 2dk3 s SER 3 Cb -0.11 0.13 0.00 0.00 0.21 0.00 0.00 66.02 66.25 2dk3 s SER 3 CO -0.03 -0.56 0.00 0.61 0.41 0.00 0.00 173.24 173.67 2dk3 n GLY 4 N -0.18 2.19 3.07 3.44 0.00 -1.26 -5.13 105.19 107.33 2dk3 n GLY 4 Ca -0.08 0.18 -0.32 0.00 0.00 0.00 0.00 46.02 45.80 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 4.70 -0.60 1.61 0.01 -1.26 -5.06 113.70 113.10 2dk3 s SER 5 Ca 0.00 -1.70 -0.26 0.00 1.31 0.00 0.00 55.95 55.30 2dk3 s SER 5 Cb 0.00 -1.63 -0.03 0.00 0.21 0.00 0.00 66.02 64.57 2dk3 s SER 5 CO 0.00 -0.30 2.00 -0.55 0.41 0.00 0.00 173.24 174.80 2dk3 s SER 6 N 1.12 5.05 -0.27 2.44 0.15 -1.26 -4.94 113.70 115.99 2dk3 s SER 6 Ca 0.00 0.46 -0.17 0.00 0.70 0.00 0.00 55.95 56.94 2dk3 s SER 6 Cb -0.20 -2.52 -0.03 0.00 -1.71 0.00 0.00 66.02 61.56 2dk3 s SER 6 CO -0.05 -2.54 0.47 -0.83 1.20 0.00 0.00 173.24 171.49 2dk3 s GLY 7 N 9.10 1.85 0.26 9.45 0.00 -1.26 -4.96 107.32 121.76 2dk3 s GLY 7 Ca 0.75 -0.69 -0.04 0.00 0.00 0.00 0.00 44.72 44.74 2dk3 s GLY 7 CO 0.21 1.16 1.63 -0.39 0.00 0.00 0.00 173.10 175.71 2dk3 h VAL 8 N 5.41 0.29 0.00 1.40 -1.51 -2.02 -3.27 116.25 116.55 2dk3 h VAL 8 Ca -0.30 -0.04 0.00 0.00 -1.23 0.00 0.00 66.70 65.13 2dk3 h VAL 8 Cb 1.15 0.16 0.00 0.00 -2.13 0.00 0.00 31.29 30.47 2dk3 h VAL 8 CO 0.69 0.02 -0.74 -1.14 -1.23 0.00 0.00 177.57 175.17 2dk3 n ARG 9 N -5.34 2.29 -1.15 5.19 0.63 -1.26 -4.78 116.66 112.23 2dk3 n ARG 9 Ca 0.17 0.00 -0.18 0.00 -0.92 0.00 0.00 57.85 56.92 2dk3 n ARG 9 Cb 0.56 -0.87 -0.10 0.00 0.45 0.00 0.00 32.46 32.50 2dk3 n ARG 9 CO 0.00 0.00 0.00 -1.13 -2.51 0.00 0.00 177.63 173.99 2dk3 n SER 10 N -1.37 5.84 -0.12 6.15 3.41 -1.23 -4.27 113.62 122.03 2dk3 n SER 10 Ca 0.00 -2.82 -0.24 0.00 -0.26 0.00 0.00 58.87 55.55 2dk3 n SER 10 Cb 0.19 -1.29 -0.11 0.00 -0.26 0.00 0.00 64.21 62.74 2dk3 n SER 10 CO 0.00 0.00 0.00 1.67 -0.16 0.00 0.00 175.04 176.55 2dk3 n GLN 11 N 1.60 0.57 -0.24 4.33 7.27 -1.23 -4.29 117.38 125.39 2dk3 n GLN 11 Ca 0.41 0.47 0.20 0.00 0.07 0.00 0.00 57.00 58.16 2dk3 n GLN 11 Cb 0.71 -1.66 0.54 0.00 2.41 0.00 0.00 30.24 32.24 2dk3 n GLN 11 CO 0.00 0.00 0.00 -0.24 0.07 0.00 0.00 177.06 176.89 2dk3 h VAL 12 N -1.00 0.65 -0.22 1.69 3.04 -1.92 0.32 116.25 118.81 2dk3 h VAL 12 Ca -0.46 -0.12 0.06 0.00 -1.01 0.00 0.00 66.70 65.17 2dk3 h VAL 12 Cb 1.39 0.26 -0.01 0.00 -2.01 0.00 0.00 31.29 30.92 2dk3 h VAL 12 CO -0.28 0.07 0.29 -0.07 -1.01 0.00 0.00 177.57 176.57 2dk3 h LEU 13 N 0.36 0.00 -0.99 3.16 3.38 -1.88 0.43 115.31 119.78 2dk3 h LEU 13 Ca 0.47 0.00 -0.02 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 42.00 2dk3 h LEU 13 CO -0.17 0.00 -0.11 0.11 0.09 0.00 0.00 178.44 178.37 2dk3 h LYS 14 N 0.00 0.00 -0.01 1.13 1.57 -0.58 -2.87 116.57 115.81 2dk3 h LYS 14 Ca 0.10 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.88 2dk3 h LYS 14 Cb 0.68 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.99 2dk3 h LYS 14 CO -0.00 0.11 -0.50 0.66 -0.57 0.00 0.00 179.45 179.15 2dk3 n TYR 15 N -3.20 0.00 -1.56 -1.35 4.02 0.14 -4.77 117.16 110.45 2dk3 n TYR 15 Ca 0.01 0.00 -0.40 0.00 -0.01 0.00 0.00 57.90 57.50 2dk3 n TYR 15 Cb 0.41 0.00 -0.04 0.00 -0.02 0.00 0.00 39.34 39.69 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 -0.29 1.89 -4.35 -0.72 2.81 -0.76 -4.84 117.12 110.85 2dk3 n MET 16 Ca 0.07 -2.22 -0.26 0.00 -1.81 0.00 0.00 57.70 53.49 2dk3 n MET 16 Cb 0.39 -3.20 -0.10 0.00 -0.71 0.00 0.00 33.22 29.61 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 5.90 2.93 -0.77 2.03 -7.23 -1.26 -3.43 120.40 118.57 2dk3 s VAL 17 Ca 0.58 -1.91 -0.25 0.00 -1.81 0.00 0.00 61.98 58.58 2dk3 s VAL 17 Cb 0.10 -2.48 -0.03 0.00 0.56 0.00 0.00 36.38 34.53 2dk3 s VAL 17 CO 0.08 -0.21 1.90 -2.16 -0.31 0.00 0.00 175.10 174.41 2dk3 s PRO 18 N -3.06 2.59 0.00 4.82 0.04 -1.25 -2.44 135.00 135.70 2dk3 s PRO 18 Ca 0.26 0.13 0.00 0.00 0.04 0.00 0.00 61.00 61.43 2dk3 s PRO 18 Cb -0.07 -4.75 0.00 0.00 0.04 0.00 0.00 34.50 29.72 2dk3 s PRO 18 CO 0.15 -3.07 0.00 0.41 0.04 0.00 0.00 177.00 174.53 2dk3 n GLY 19 N 6.31 -0.65 2.33 0.56 0.00 0.53 -4.79 105.19 109.47 2dk3 n GLY 19 Ca 0.31 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.20 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 0.33 -2.67 4.61 0.00 -1.02 -4.84 120.51 116.92 2dk3 n ALA 20 Ca 0.00 -1.20 -0.31 0.00 0.00 0.00 0.00 53.44 51.93 2dk3 n ALA 20 Cb 0.00 0.24 -0.09 0.00 0.00 0.00 0.00 19.45 19.61 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 -3.86 2.62 0.15 0.00 1.81 -1.26 -1.37 118.95 117.04 2dk3 s ARG 21 Ca 0.39 -0.75 -0.21 0.00 -1.72 0.00 0.00 55.73 53.44 2dk3 s ARG 21 Cb -0.02 -2.57 0.06 0.00 -0.45 0.00 0.00 34.95 31.96 2dk3 s ARG 21 CO 0.25 0.58 0.55 0.14 -0.68 0.00 0.00 175.30 176.14 2dk3 s VAL 22 N -1.19 0.02 0.29 3.52 -7.23 -1.24 -3.10 120.40 111.47 2dk3 s VAL 22 Ca 0.22 -0.17 0.05 0.00 -1.81 0.00 0.00 61.98 60.27 2dk3 s VAL 22 Cb -0.12 -1.06 -0.03 0.00 0.56 0.00 0.00 36.38 35.73 2dk3 s VAL 22 CO 0.14 -0.08 0.23 0.27 -0.31 0.00 0.00 175.10 175.35 2dk3 s ILE 23 N -3.77 0.01 0.16 -0.62 -4.36 0.13 -2.26 121.20 110.49 2dk3 s ILE 23 Ca 0.02 -2.00 -0.31 0.00 -0.26 0.00 0.00 60.65 58.10 2dk3 s ILE 23 Cb -0.00 -2.50 -0.09 0.00 1.25 0.00 0.00 42.46 41.11 2dk3 s ILE 23 CO -0.12 0.00 1.50 0.00 0.24 0.00 0.00 174.94 176.56 2dk3 s ARG 24 N -3.65 4.25 0.00 0.37 1.04 -1.26 -1.58 118.95 118.12 2dk3 s ARG 24 Ca 0.40 2.28 0.00 0.00 -1.04 0.00 0.00 55.73 57.37 2dk3 s ARG 24 Cb 0.04 -3.17 0.00 0.00 -2.04 0.00 0.00 34.95 29.77 2dk3 s ARG 24 CO 0.23 -0.53 0.00 0.41 -0.04 0.00 0.00 175.30 175.37 2dk3 n GLY 25 N 3.46 1.73 0.10 3.88 0.00 0.19 -4.79 105.19 109.75 2dk3 n GLY 25 Ca 0.12 -1.77 -0.18 0.00 0.00 0.00 0.00 46.02 44.19 2dk3 n GLY 25 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 2dk3 h LEU 26 N 0.00 0.25 -3.69 0.99 3.38 -1.79 -3.33 115.31 111.12 2dk3 h LEU 26 Ca 0.00 -0.94 -0.13 0.00 0.09 0.00 0.00 57.88 56.90 2dk3 h LEU 26 Cb 0.00 -0.08 -0.05 0.00 0.09 0.00 0.00 40.66 40.62 2dk3 h LEU 26 CO 0.00 1.27 -0.27 -0.67 0.09 0.00 0.00 178.44 178.86 2dk3 n ASP 27 N -4.31 5.27 -4.41 -0.43 2.03 -1.24 -4.80 116.55 108.66 2dk3 n ASP 27 Ca -0.15 -2.46 -0.45 0.00 0.52 0.00 0.00 54.79 52.26 2dk3 n ASP 27 Cb 0.69 -1.33 -0.03 0.00 -0.72 0.00 0.00 41.12 39.74 2dk3 n ASP 27 CO 0.00 0.00 0.00 0.86 -1.92 0.00 0.00 177.20 176.14 2dk3 s TRP 28 N 0.69 3.25 -0.25 -0.67 -0.11 -1.25 -4.50 118.94 116.10 2dk3 s TRP 28 Ca 0.46 -1.47 0.01 0.00 1.22 0.00 0.00 56.10 56.33 2dk3 s TRP 28 Cb 0.22 -4.15 0.30 0.00 -1.50 0.00 0.00 33.47 28.34 2dk3 s TRP 28 CO 0.00 -1.36 1.62 0.36 -4.62 0.00 0.00 176.95 172.95 2dk3 n LYS 29 N 5.94 1.67 -4.36 5.86 -0.00 -1.26 -4.87 118.16 121.14 2dk3 n LYS 29 Ca 0.17 -1.51 -0.27 0.00 -0.00 0.00 0.00 58.31 56.70 2dk3 n LYS 29 Cb 0.48 -1.59 -0.13 0.00 -0.00 0.00 0.00 35.03 33.79 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 -1.69 2.15 0.00 5.58 0.52 -1.26 -5.09 118.94 119.15 2dk3 s TRP 30 Ca 0.29 -0.39 0.00 0.00 0.02 0.00 0.00 56.10 56.02 2dk3 s TRP 30 Cb 0.24 -1.16 0.00 0.00 -1.15 0.00 0.00 33.47 31.40 2dk3 s TRP 30 CO 0.04 0.30 0.00 0.54 0.02 0.00 0.00 176.95 177.85 2dk3 n ARG 31 N 0.95 0.00 -3.28 4.98 5.12 -1.26 -4.85 116.66 118.32 2dk3 n ARG 31 Ca -0.18 0.09 -0.25 0.00 -1.93 0.00 0.00 57.85 55.57 2dk3 n ARG 31 Cb 0.53 -0.43 -0.07 0.00 -1.16 0.00 0.00 32.46 31.33 2dk3 n ARG 31 CO 0.00 0.00 0.00 -0.40 -1.93 0.00 0.00 177.63 175.30 2dk3 n ASP 32 N -1.71 2.52 -0.00 0.55 5.68 -1.26 -4.88 116.55 117.44 2dk3 n ASP 32 Ca 0.00 -3.21 -0.22 0.00 -0.50 0.00 0.00 54.79 50.87 2dk3 n ASP 32 Cb 0.00 -0.64 -0.14 0.00 -1.14 0.00 0.00 41.12 39.20 2dk3 n ASP 32 CO 0.00 0.00 0.00 1.56 -1.33 0.00 0.00 177.20 177.43 2dk3 h GLN 33 N 3.90 0.24 -0.16 0.11 1.08 -2.01 -3.38 115.11 114.89 2dk3 h GLN 33 Ca 0.14 -0.41 -0.03 0.00 -1.45 0.00 0.00 58.65 56.91 2dk3 h GLN 33 Cb 0.73 0.15 -0.01 0.00 -0.05 0.00 0.00 27.48 28.31 2dk3 h GLN 33 CO 0.69 1.19 -0.02 0.38 -0.95 0.00 0.00 178.83 180.12 2dk3 h ASP 34 N -0.17 0.30 -4.45 1.46 2.03 -1.93 -3.46 116.42 110.19 2dk3 h ASP 34 Ca -0.38 -0.35 0.00 0.00 -0.73 0.00 0.00 57.03 55.58 2dk3 h ASP 34 Cb 1.87 -0.08 0.00 0.00 -0.83 0.00 0.00 39.33 40.29 2dk3 h ASP 34 CO 0.05 0.57 0.00 0.61 -1.03 0.00 0.00 179.24 179.44 2dk3 n GLY 35 N -0.19 3.97 3.68 7.15 0.00 -1.26 -3.29 105.19 115.24 2dk3 n GLY 35 Ca -0.05 -1.63 -0.32 0.00 0.00 0.00 0.00 46.02 44.02 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 5.06 0.71 1.61 0.15 -1.26 -3.48 113.70 116.50 2dk3 s SER 36 Ca 0.00 -0.06 -0.13 0.00 0.70 0.00 0.00 55.95 56.46 2dk3 s SER 36 Cb 0.00 -1.28 0.03 0.00 -1.71 0.00 0.00 66.02 63.05 2dk3 s SER 36 CO 0.00 0.25 1.10 -2.16 1.20 0.00 0.00 173.24 173.63 2dk3 s PRO 37 N -1.75 2.55 0.34 5.44 0.04 -1.26 -5.07 135.00 135.29 2dk3 s PRO 37 Ca 0.21 1.28 -0.18 0.00 0.04 0.00 0.00 61.00 62.36 2dk3 s PRO 37 Cb -0.12 -1.93 -0.13 0.00 0.04 0.00 0.00 34.50 32.37 2dk3 s PRO 37 CO 0.12 -1.43 0.07 1.04 0.04 0.00 0.00 177.00 176.85 2dk3 n GLN 38 N -2.93 0.00 0.00 4.56 6.02 -1.23 -4.92 117.38 118.89 2dk3 n GLN 38 Ca 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 57.09 2dk3 n GLN 38 Cb 0.52 -0.83 0.00 0.00 1.02 0.00 0.00 30.24 30.95 2dk3 n GLN 38 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 2dk3 n GLY 39 N 1.95 1.87 3.24 1.08 0.00 -1.26 -5.07 105.19 107.01 2dk3 n GLY 39 Ca 0.09 -0.40 -0.14 0.00 0.00 0.00 0.00 46.02 45.58 2dk3 n GLY 39 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2dk3 s GLU 40 N 1.80 1.05 0.00 1.61 -1.05 -1.26 -4.76 118.70 116.09 2dk3 s GLU 40 Ca 0.00 -1.47 0.00 0.00 -0.15 0.00 0.00 54.97 53.35 2dk3 s GLU 40 Cb 0.00 -0.48 0.00 0.00 -0.44 0.00 0.00 34.13 33.21 2dk3 s GLU 40 CO 0.00 0.00 0.00 0.41 0.95 0.00 0.00 175.26 176.62 2dk3 n GLY 41 N -0.20 4.12 3.01 -3.83 0.00 -0.96 -4.49 105.19 102.85 2dk3 n GLY 41 Ca -0.09 -1.91 -0.11 0.00 0.00 0.00 0.00 46.02 43.91 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 2.14 -0.55 0.26 2.61 2.01 -1.22 -3.68 115.64 117.22 2dk3 s THR 42 Ca 0.00 0.06 -0.29 0.00 0.31 0.00 0.00 61.69 61.77 2dk3 s THR 42 Cb 0.00 -0.69 -0.14 0.00 0.01 0.00 0.00 72.50 71.68 2dk3 s THR 42 CO 0.00 -0.03 1.05 0.52 -0.69 0.00 0.00 174.62 175.47 2dk3 n VAL 43 N 5.36 1.75 0.00 3.82 0.31 -0.47 -1.47 118.33 127.63 2dk3 n VAL 43 Ca -0.06 -0.44 0.00 0.00 -0.01 0.00 0.00 64.34 63.84 2dk3 n VAL 43 Cb 0.50 -0.97 0.00 0.00 -0.91 0.00 0.00 33.84 32.46 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 0.52 0.00 -4.25 2.52 5.66 -0.36 0.20 114.28 118.58 2dk3 n THR 44 Ca 0.11 -0.29 -0.20 0.00 -3.05 0.00 0.00 64.05 60.62 2dk3 n THR 44 Cb 0.30 0.94 -0.12 0.00 -1.55 0.00 0.00 70.33 69.91 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 -0.69 1.11 -0.08 1.09 0.00 -0.88 -4.60 107.32 103.27 2dk3 s GLY 45 Ca 0.00 -1.26 -0.26 0.00 0.00 0.00 0.00 44.72 43.20 2dk3 s GLY 45 CO 0.00 -1.30 0.81 -0.54 0.00 0.00 0.00 173.10 172.07 2dk3 s GLU 46 N -2.38 4.43 -0.60 2.90 2.02 -1.26 -3.84 118.70 119.97 2dk3 s GLU 46 Ca 0.07 1.06 -0.32 0.00 0.02 0.00 0.00 54.97 55.81 2dk3 s GLU 46 Cb -0.07 -3.48 -0.14 0.00 0.10 0.00 0.00 34.13 30.54 2dk3 s GLU 46 CO 0.04 -0.07 2.41 -0.11 0.02 0.00 0.00 175.26 177.55 2dk3 n LEU 47 N 4.19 1.54 -4.43 1.80 7.94 -1.22 -4.66 117.00 122.15 2dk3 n LEU 47 Ca 0.02 0.08 -0.35 0.00 -1.11 0.00 0.00 56.01 54.66 2dk3 n LEU 47 Cb 0.51 -1.23 -0.13 0.00 0.53 0.00 0.00 43.42 43.10 2dk3 n LEU 47 CO 0.49 -0.98 -0.35 -1.38 -1.11 0.00 0.00 177.39 174.06 2dk3 s HIS 48 N 9.21 3.02 -1.23 1.96 -3.43 0.59 -4.52 115.29 120.90 2dk3 s HIS 48 Ca 1.15 -0.52 0.00 0.00 -0.80 0.00 0.00 55.06 54.89 2dk3 s HIS 48 Cb -0.82 -2.07 0.00 0.00 -1.43 0.00 0.00 32.58 28.26 2dk3 s HIS 48 CO 0.43 -0.27 0.00 0.09 -2.00 0.00 0.00 174.74 173.00 2dk3 n ASN 49 N 4.24 -4.18 -0.14 7.38 3.02 -1.26 -0.81 115.26 123.51 2dk3 n ASN 49 Ca -0.17 0.18 0.00 0.00 -0.03 0.00 0.00 54.58 54.56 2dk3 n ASN 49 Cb 0.52 -3.58 0.00 0.00 -0.61 0.00 0.00 39.78 36.11 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 -0.76 0.81 2.83 7.41 0.00 -1.26 -4.19 105.19 110.03 2dk3 n GLY 50 Ca -0.16 -0.64 -0.16 0.00 0.00 0.00 0.00 46.02 45.06 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 -2.28 -0.34 0.02 1.61 0.52 0.01 -2.27 118.94 116.20 2dk3 s TRP 51 Ca 0.00 0.48 0.09 0.00 0.02 0.00 0.00 56.10 56.69 2dk3 s TRP 51 Cb 0.00 -0.25 -0.03 0.00 -1.15 0.00 0.00 33.47 32.05 2dk3 s TRP 51 CO 0.00 -0.52 -0.26 -1.50 0.02 0.00 0.00 176.95 174.69 2dk3 s ILE 52 N 2.36 2.17 0.12 2.03 -1.16 -1.19 -0.30 121.20 125.23 2dk3 s ILE 52 Ca 0.06 -1.28 -0.02 0.00 -0.51 0.00 0.00 60.65 58.90 2dk3 s ILE 52 Cb -0.14 -1.82 -0.05 0.00 0.61 0.00 0.00 42.46 41.06 2dk3 s ILE 52 CO -0.11 0.44 0.31 -1.81 -2.81 0.00 0.00 174.94 170.96 2dk3 s ASP 53 N -1.04 6.42 -0.07 4.50 1.11 -1.25 -1.90 116.67 124.43 2dk3 s ASP 53 Ca 0.11 0.42 -0.03 0.00 0.18 0.00 0.00 52.55 53.23 2dk3 s ASP 53 Cb -0.10 -2.02 0.04 0.00 1.07 0.00 0.00 42.92 41.91 2dk3 s ASP 53 CO 0.01 0.09 0.15 0.54 1.18 0.00 0.00 175.17 177.14 2dk3 s VAL 54 N -1.63 -0.16 -0.75 -1.27 0.11 -0.92 -1.22 120.40 114.56 2dk3 s VAL 54 Ca 0.38 0.27 -0.20 0.00 -2.93 0.00 0.00 61.98 59.50 2dk3 s VAL 54 Cb -0.12 -0.26 0.11 0.00 -1.53 0.00 0.00 36.38 34.57 2dk3 s VAL 54 CO 0.27 0.11 0.95 -0.89 -3.33 0.00 0.00 175.10 172.21 2dk3 s THR 55 N 1.75 4.63 0.45 5.04 2.01 -0.54 -3.25 115.64 125.73 2dk3 s THR 55 Ca -0.03 -1.02 -0.24 0.00 0.31 0.00 0.00 61.69 60.71 2dk3 s THR 55 Cb -0.12 -4.66 -0.08 0.00 0.01 0.00 0.00 72.50 67.65 2dk3 s THR 55 CO -0.06 -1.38 1.29 0.26 -0.69 0.00 0.00 174.62 174.04 2dk3 s TRP 56 N 3.10 2.71 0.20 4.92 0.52 -1.26 -3.38 118.94 125.76 2dk3 s TRP 56 Ca 0.23 1.42 -0.17 0.00 0.02 0.00 0.00 56.10 57.60 2dk3 s TRP 56 Cb -0.14 -3.64 0.18 0.00 -1.15 0.00 0.00 33.47 28.72 2dk3 s TRP 56 CO 0.02 -2.16 1.61 0.22 0.02 0.00 0.00 176.95 176.65 2dk3 h ASP 57 N 2.28 -0.86 -0.65 2.95 3.58 -1.79 -2.10 116.42 119.83 2dk3 h ASP 57 Ca -0.50 0.21 0.06 0.00 0.42 0.00 0.00 57.03 57.22 2dk3 h ASP 57 Cb 1.26 0.48 -0.08 0.00 1.72 0.00 0.00 39.33 42.71 2dk3 h ASP 57 CO 0.61 -0.26 -0.39 0.00 -2.88 0.00 0.00 179.24 176.32 2dk3 n ALA 58 N -3.10 -0.42 0.00 -0.78 0.00 -1.21 -4.81 120.51 110.20 2dk3 n ALA 58 Ca 0.06 0.56 0.00 0.00 0.00 0.00 0.00 53.44 54.05 2dk3 n ALA 58 Cb 0.34 -0.03 0.00 0.00 0.00 0.00 0.00 19.45 19.77 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 -1.16 0.01 0.00 0.00 0.00 -0.79 -5.11 105.19 98.14 2dk3 n GLY 59 Ca 0.01 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 45.91 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 -1.16 3.76 -0.02 0.00 -1.25 -5.03 105.19 101.49 2dk3 n GLY 60 Ca 0.00 0.94 -0.39 0.00 0.00 0.00 0.00 46.02 46.57 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 6.96 0.24 1.61 0.15 -1.26 -3.99 113.70 117.41 2dk3 s SER 61 Ca 0.00 1.15 -0.05 0.00 0.70 0.00 0.00 55.95 57.75 2dk3 s SER 61 Cb 0.00 -2.36 -0.02 0.00 -1.71 0.00 0.00 66.02 61.93 2dk3 s SER 61 CO 0.00 0.10 0.30 0.20 1.20 0.00 0.00 173.24 175.04 2dk3 s ASN 62 N -0.18 0.27 -0.20 5.45 0.01 -1.20 -4.93 114.94 114.16 2dk3 s ASN 62 Ca 0.31 -1.27 -0.11 0.00 -0.71 0.00 0.00 52.86 51.08 2dk3 s ASN 62 Cb -0.18 0.50 -0.05 0.00 0.41 0.00 0.00 41.25 41.93 2dk3 s ASN 62 CO 0.17 -1.01 0.16 -0.44 -1.51 0.00 0.00 177.10 174.46 2dk3 s SER 63 N -3.14 6.23 0.06 -1.22 0.01 -1.26 -2.18 113.70 112.21 2dk3 s SER 63 Ca 0.33 0.25 0.08 0.00 1.31 0.00 0.00 55.95 57.92 2dk3 s SER 63 Cb 0.03 -2.11 -0.03 0.00 0.21 0.00 0.00 66.02 64.12 2dk3 s SER 63 CO 0.13 0.15 -0.20 -0.31 0.41 0.00 0.00 173.24 173.42 2dk3 s TYR 64 N 0.47 2.49 -0.01 2.43 1.51 -0.80 -4.96 117.35 118.48 2dk3 s TYR 64 Ca 0.09 -0.29 -0.30 0.00 -1.01 0.00 0.00 57.07 55.56 2dk3 s TYR 64 Cb -0.12 -1.41 -0.06 0.00 -0.11 0.00 0.00 41.96 40.26 2dk3 s TYR 64 CO -0.00 0.26 1.62 1.03 -1.11 0.00 0.00 175.55 177.35 2dk3 s ARG 65 N -1.58 4.20 -0.09 -0.62 0.52 -1.26 -3.20 118.95 116.92 2dk3 s ARG 65 Ca 0.15 2.19 0.15 0.00 -0.52 0.00 0.00 55.73 57.70 2dk3 s ARG 65 Cb -0.10 -3.83 0.31 0.00 0.52 0.00 0.00 34.95 31.84 2dk3 s ARG 65 CO 0.06 -0.78 1.15 -1.33 0.02 0.00 0.00 175.30 174.41 2dk3 n MET 66 N 6.49 0.78 0.00 3.54 2.81 -0.96 -0.22 117.12 129.55 2dk3 n MET 66 Ca 0.16 -2.32 0.00 0.00 -1.81 0.00 0.00 57.70 53.73 2dk3 n MET 66 Cb 0.42 -0.94 0.00 0.00 -0.71 0.00 0.00 33.22 31.99 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 -0.54 0.85 0.33 3.03 0.00 -1.19 -4.79 105.19 102.88 2dk3 n GLY 67 Ca 0.11 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.17 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 0.17 -0.65 4.61 0.00 -0.98 -0.28 120.51 123.37 2dk3 n ALA 68 Ca 0.00 0.98 0.07 0.00 0.00 0.00 0.00 53.44 54.48 2dk3 n ALA 68 Cb 0.00 -0.57 0.13 0.00 0.00 0.00 0.00 19.45 19.02 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 -5.45 2.31 -2.10 0.00 1.02 -1.26 -4.96 120.64 110.20 2dk3 n GLU 69 Ca 0.14 -2.29 -0.01 0.00 -0.02 0.00 0.00 57.16 54.98 2dk3 n GLU 69 Cb 0.44 -1.42 0.00 0.00 -0.02 0.00 0.00 31.44 30.44 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 -0.72 0.44 2.87 0.62 0.00 0.61 -5.05 105.19 103.96 2dk3 n GLY 70 Ca 0.12 -0.83 -0.27 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 -4.20 1.31 -0.66 1.61 -0.14 -1.26 -4.91 119.74 111.49 2dk3 s LYS 71 Ca 0.00 -0.35 -0.20 0.00 -1.36 0.00 0.00 55.97 54.06 2dk3 s LYS 71 Cb -0.00 -1.76 0.10 0.00 -1.68 0.00 0.00 37.83 34.48 2dk3 s LYS 71 CO 0.00 -0.38 0.86 -0.06 -0.76 0.00 0.00 175.35 175.01 2dk3 s PHE 72 N 1.71 2.89 0.07 3.18 0.08 -1.26 -2.98 117.98 121.68 2dk3 s PHE 72 Ca 0.02 -0.86 -0.01 0.00 0.12 0.00 0.00 56.93 56.20 2dk3 s PHE 72 Cb -0.14 -4.16 -0.26 0.00 -0.57 0.00 0.00 43.02 37.89 2dk3 s PHE 72 CO -0.08 -1.46 1.12 -0.44 -0.10 0.00 0.00 175.22 174.27 2dk3 h ASP 73 N 9.28 0.30 -3.09 1.36 5.19 -0.83 -3.31 116.42 125.33 2dk3 h ASP 73 Ca -0.24 -0.34 -0.62 0.00 -0.62 0.00 0.00 57.03 55.21 2dk3 h ASP 73 Cb 1.07 -0.10 -0.10 0.00 0.18 0.00 0.00 39.33 40.39 2dk3 h ASP 73 CO 1.13 1.27 -0.62 -0.76 -3.12 0.00 0.00 179.24 177.14 2dk3 s LEU 74 N -6.99 3.65 0.08 1.55 1.43 -1.26 0.54 118.68 117.67 2dk3 s LEU 74 Ca -0.03 -0.13 -0.09 0.00 -1.03 0.00 0.00 54.13 52.84 2dk3 s LEU 74 Cb 0.08 -2.32 0.00 0.00 0.03 0.00 0.00 46.19 43.97 2dk3 s LEU 74 CO 0.86 0.14 0.20 -1.59 0.23 0.00 0.00 176.35 176.19 2dk3 s LYS 75 N -2.59 0.81 0.41 1.70 -2.85 -0.62 -4.78 119.74 111.83 2dk3 s LYS 75 Ca 0.28 -0.85 -0.25 0.00 -1.00 0.00 0.00 55.97 54.15 2dk3 s LYS 75 Cb -0.11 0.33 -0.10 0.00 -2.06 0.00 0.00 37.83 35.89 2dk3 s LYS 75 CO 0.21 -0.25 1.18 1.28 0.10 0.00 0.00 175.35 177.86 2dk3 n LEU 76 N 0.14 3.51 -4.74 2.77 4.77 -1.26 0.18 117.00 122.37 2dk3 n LEU 76 Ca -0.16 1.09 -0.33 0.00 -0.03 0.00 0.00 56.01 56.58 2dk3 n LEU 76 Cb 0.61 -1.45 0.08 0.00 -2.33 0.00 0.00 43.42 40.34 2dk3 n LEU 76 CO 0.22 -0.93 0.75 0.00 -1.33 0.00 0.00 177.39 176.10 2dk3 s ALA 77 N -1.21 2.23 -0.81 -1.18 0.00 -1.18 -4.50 121.76 115.10 2dk3 s ALA 77 Ca 0.62 0.66 -0.25 0.00 0.00 0.00 0.00 51.96 52.98 2dk3 s ALA 77 Cb -0.53 -3.39 -0.04 0.00 0.00 0.00 0.00 23.12 19.16 2dk3 s ALA 77 CO 0.58 -1.68 1.92 -1.25 0.00 0.00 0.00 175.76 175.32 2dk3 s PRO 78 N -4.14 2.58 0.00 0.00 0.04 -1.26 -2.02 135.00 130.20 2dk3 s PRO 78 Ca 0.69 0.01 0.00 0.00 0.04 0.00 0.00 61.00 61.74 2dk3 s PRO 78 Cb -0.24 -4.84 0.00 0.00 0.04 0.00 0.00 34.50 29.46 2dk3 s PRO 78 CO 0.46 -3.17 0.00 0.41 0.04 0.00 0.00 177.00 174.74 2dk3 n GLY 79 N 6.48 1.08 3.70 0.56 0.00 -1.26 -5.11 105.19 110.64 2dk3 n GLY 79 Ca 0.34 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.97 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 -2.00 3.47 -0.17 1.61 6.14 -0.86 -4.98 117.35 120.56 2dk3 s TYR 80 Ca 0.00 0.86 -0.16 0.00 0.64 0.00 0.00 57.07 58.41 2dk3 s TYR 80 Cb 0.00 -2.60 -0.05 0.00 0.42 0.00 0.00 41.96 39.73 2dk3 s TYR 80 CO 0.00 0.08 -0.31 -1.13 0.64 0.00 0.00 175.55 174.82 2dk3 n SER 81 N 4.05 1.87 0.00 4.32 3.41 -1.26 -4.81 113.62 121.20 2dk3 n SER 81 Ca -0.06 0.37 0.00 0.00 -0.26 0.00 0.00 58.87 58.92 2dk3 n SER 81 Cb 0.51 -0.75 0.00 0.00 -0.26 0.00 0.00 64.21 63.71 2dk3 n SER 81 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2dk3 n GLY 82 N 1.49 -1.97 0.00 5.00 0.00 -1.26 -4.93 105.19 103.52 2dk3 n GLY 82 Ca -0.13 -1.25 0.06 0.00 0.00 0.00 0.00 46.02 44.70 2dk3 n GLY 82 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2dk3 n PRO 83 N -0.37 0.49 -2.95 1.61 -0.04 -1.26 -4.84 135.00 127.63 2dk3 n PRO 83 Ca 0.00 0.00 -0.12 0.00 -0.04 0.00 0.00 63.50 63.34 2dk3 n PRO 83 Cb 0.00 -1.36 0.06 0.00 -0.04 0.00 0.00 33.50 32.16 2dk3 n PRO 83 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 2dk3 n SER 84 N -0.86 -3.66 -4.05 3.54 7.64 -1.26 -5.00 113.62 109.96 2dk3 n SER 84 Ca 0.08 -0.50 -0.33 0.00 1.01 0.00 0.00 58.87 59.13 2dk3 n SER 84 Cb 0.04 -4.01 -0.13 0.00 -1.01 0.00 0.00 64.21 59.09 2dk3 n SER 84 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 2dk3 s SER 85 N -3.68 4.93 0.00 6.43 0.15 -1.26 -5.30 113.70 114.97 2dk3 s SER 85 Ca 0.16 -2.29 0.00 0.00 0.70 0.00 0.00 55.95 54.52 2dk3 s SER 85 Cb -0.02 -1.72 0.00 0.00 -1.71 0.00 0.00 66.02 62.57 2dk3 s SER 85 CO 0.55 -0.42 0.33 0.61 1.20 0.00 0.00 173.24 175.51