#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 -0.05 0.61 1.61 0.01 -1.26 -5.16 113.70 109.47 2dk3 s SER 2 Ca 0.00 -0.08 -0.16 0.00 1.31 0.00 0.00 55.95 57.01 2dk3 s SER 2 Cb 0.00 0.25 -0.02 0.00 0.21 0.00 0.00 66.02 66.46 2dk3 s SER 2 CO 0.00 -0.37 1.11 -0.94 0.41 0.00 0.00 173.24 173.45 2dk3 s SER 3 N -1.26 5.39 0.15 2.44 1.04 -1.26 -4.89 113.70 115.31 2dk3 s SER 3 Ca -0.13 2.03 0.00 0.00 0.48 0.00 0.00 55.95 58.33 2dk3 s SER 3 Cb -0.07 -2.56 0.00 0.00 0.10 0.00 0.00 66.02 63.50 2dk3 s SER 3 CO 0.02 -1.44 0.00 0.61 0.98 0.00 0.00 173.24 173.41 2dk3 n GLY 4 N -0.36 -1.82 3.39 7.32 0.00 -1.26 -5.10 105.19 107.36 2dk3 n GLY 4 Ca 0.11 0.51 -0.38 0.00 0.00 0.00 0.00 46.02 46.25 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 -1.49 5.42 -0.88 1.61 0.01 -1.26 -5.04 113.70 112.08 2dk3 s SER 5 Ca 0.00 -0.67 -0.25 0.00 1.31 0.00 0.00 55.95 56.35 2dk3 s SER 5 Cb 0.00 -1.96 0.02 0.00 0.21 0.00 0.00 66.02 64.29 2dk3 s SER 5 CO 0.00 -0.22 1.56 -0.94 0.41 0.00 0.00 173.24 174.05 2dk3 s SER 6 N 1.56 5.98 -0.00 2.44 1.04 -1.26 -4.98 113.70 118.49 2dk3 s SER 6 Ca 0.03 -0.83 -0.19 0.00 0.48 0.00 0.00 55.95 55.44 2dk3 s SER 6 Cb -0.17 -2.56 -0.06 0.00 0.10 0.00 0.00 66.02 63.33 2dk3 s SER 6 CO 0.05 -1.96 0.54 -0.83 0.98 0.00 0.00 173.24 172.02 2dk3 s GLY 7 N 5.70 2.57 -0.23 7.32 0.00 -1.26 -4.98 107.32 116.45 2dk3 s GLY 7 Ca 0.51 -0.05 0.01 0.00 0.00 0.00 0.00 44.72 45.19 2dk3 s GLY 7 CO 0.02 0.58 -0.21 3.33 0.00 0.00 0.00 173.10 176.82 2dk3 n VAL 8 N 2.46 1.29 -0.08 1.40 0.24 -1.26 -4.51 118.33 117.87 2dk3 n VAL 8 Ca -0.09 -0.48 -0.23 0.00 -2.04 0.00 0.00 64.34 61.50 2dk3 n VAL 8 Cb 0.51 -1.33 -0.12 0.00 -1.47 0.00 0.00 33.84 31.43 2dk3 n VAL 8 CO 0.00 0.00 0.00 -2.11 -2.14 0.00 0.00 176.83 172.58 2dk3 n ARG 9 N -3.22 0.64 -0.70 7.34 1.85 -1.26 -4.29 116.66 117.02 2dk3 n ARG 9 Ca -0.40 0.39 -0.06 0.00 -1.00 0.00 0.00 57.85 56.78 2dk3 n ARG 9 Cb 0.92 -1.67 -0.04 0.00 -1.05 0.00 0.00 32.46 30.61 2dk3 n ARG 9 CO 0.00 0.00 0.00 -1.13 -0.01 0.00 0.00 177.63 176.49 2dk3 n SER 10 N -3.99 5.48 -0.08 2.89 3.41 -1.26 -4.19 113.62 115.88 2dk3 n SER 10 Ca -0.37 -2.53 -0.18 0.00 -0.26 0.00 0.00 58.87 55.53 2dk3 n SER 10 Cb 0.86 -1.20 -0.12 0.00 -0.26 0.00 0.00 64.21 63.49 2dk3 n SER 10 CO 0.00 0.00 0.00 -0.61 -0.16 0.00 0.00 175.04 174.27 2dk3 h GLN 11 N 1.61 0.01 -0.81 4.33 4.15 -1.79 -3.36 115.11 119.26 2dk3 h GLN 11 Ca 0.09 -0.02 0.11 0.00 0.77 0.00 0.00 58.65 59.60 2dk3 h GLN 11 Cb 1.11 0.01 -0.06 0.00 0.21 0.00 0.00 27.48 28.75 2dk3 h GLN 11 CO 0.17 1.01 0.53 -0.24 -1.93 0.00 0.00 178.83 178.36 2dk3 h VAL 12 N -0.97 0.91 -0.23 2.39 3.04 -1.91 0.42 116.25 119.89 2dk3 h VAL 12 Ca -0.18 -0.24 0.07 0.00 -1.01 0.00 0.00 66.70 65.34 2dk3 h VAL 12 Cb 1.18 0.16 -0.01 0.00 -2.01 0.00 0.00 31.29 30.61 2dk3 h VAL 12 CO -0.10 0.13 0.37 -0.07 -1.01 0.00 0.00 177.57 176.89 2dk3 h LEU 13 N 0.69 0.00 -0.98 3.16 3.38 -1.87 0.48 115.31 120.17 2dk3 h LEU 13 Ca 0.38 0.00 -0.09 0.00 0.09 0.00 0.00 57.88 58.26 2dk3 h LEU 13 Cb 0.53 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.27 2dk3 h LEU 13 CO -0.15 0.00 -0.41 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 -1.08 -3.06 116.57 115.13 2dk3 h LYS 14 Ca 0.11 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.86 2dk3 h LYS 14 Cb 0.85 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.16 2dk3 h LYS 14 CO -0.00 0.41 -1.68 0.66 -0.57 0.00 0.00 179.45 178.28 2dk3 n TYR 15 N -3.66 0.35 -1.48 -1.35 4.02 0.15 -4.80 117.16 110.41 2dk3 n TYR 15 Ca -0.01 0.11 -0.12 0.00 -0.01 0.00 0.00 57.90 57.87 2dk3 n TYR 15 Cb 0.51 -0.70 -0.10 0.00 -0.02 0.00 0.00 39.34 39.03 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 -2.45 0.15 -4.28 -0.72 2.81 -0.43 -4.84 117.12 107.37 2dk3 n MET 16 Ca -0.04 -1.20 -0.20 0.00 -1.81 0.00 0.00 57.70 54.44 2dk3 n MET 16 Cb 0.61 -3.29 -0.11 0.00 -0.71 0.00 0.00 33.22 29.72 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 13.38 1.58 -0.67 2.03 -7.23 -1.26 -3.90 120.40 124.33 2dk3 s VAL 17 Ca 0.72 -1.75 -0.26 0.00 -1.81 0.00 0.00 61.98 58.88 2dk3 s VAL 17 Cb -0.09 -1.64 -0.03 0.00 0.56 0.00 0.00 36.38 35.18 2dk3 s VAL 17 CO 0.16 -0.31 1.88 -2.16 -0.31 0.00 0.00 175.10 174.36 2dk3 s PRO 18 N -2.56 2.61 0.00 4.82 0.04 -1.26 -2.56 135.00 136.10 2dk3 s PRO 18 Ca 0.11 0.44 0.00 0.00 0.04 0.00 0.00 61.00 61.59 2dk3 s PRO 18 Cb -0.06 -4.52 0.00 0.00 0.04 0.00 0.00 34.50 29.96 2dk3 s PRO 18 CO 0.05 -2.86 0.00 0.41 0.04 0.00 0.00 177.00 174.63 2dk3 n GLY 19 N 5.92 0.16 2.62 0.56 0.00 0.31 -4.83 105.19 109.93 2dk3 n GLY 19 Ca 0.24 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.13 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 0.80 -2.81 4.61 0.00 -1.06 -4.92 120.51 117.13 2dk3 n ALA 20 Ca 0.00 -1.42 -0.34 0.00 0.00 0.00 0.00 53.44 51.68 2dk3 n ALA 20 Cb 0.00 0.41 -0.11 0.00 0.00 0.00 0.00 19.45 19.75 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 -3.74 3.37 0.07 0.00 1.81 -1.26 -2.49 118.95 116.71 2dk3 s ARG 21 Ca 0.39 -0.47 -0.09 0.00 -1.72 0.00 0.00 55.73 53.84 2dk3 s ARG 21 Cb -0.03 -2.86 -0.00 0.00 -0.45 0.00 0.00 34.95 31.60 2dk3 s ARG 21 CO 0.24 0.44 0.19 0.14 -0.68 0.00 0.00 175.30 175.63 2dk3 s VAL 22 N -0.17 0.13 0.26 3.52 -7.23 -0.99 -2.43 120.40 113.49 2dk3 s VAL 22 Ca 0.04 -1.09 0.02 0.00 -1.81 0.00 0.00 61.98 59.14 2dk3 s VAL 22 Cb -0.13 -1.18 -0.04 0.00 0.56 0.00 0.00 36.38 35.59 2dk3 s VAL 22 CO 0.02 -0.60 0.14 0.27 -0.31 0.00 0.00 175.10 174.62 2dk3 s ILE 23 N -3.38 0.30 -0.22 -0.62 -4.36 0.11 0.34 121.20 113.36 2dk3 s ILE 23 Ca 0.01 -2.00 -0.34 0.00 -0.26 0.00 0.00 60.65 58.06 2dk3 s ILE 23 Cb 0.03 -2.55 -0.11 0.00 1.25 0.00 0.00 42.46 41.08 2dk3 s ILE 23 CO -0.08 0.00 2.03 0.54 0.24 0.00 0.00 174.94 177.67 2dk3 n ARG 24 N -0.47 1.64 0.00 0.37 1.74 -1.26 -1.53 116.66 117.15 2dk3 n ARG 24 Ca 0.01 0.53 0.00 0.00 -0.77 0.00 0.00 57.85 57.63 2dk3 n ARG 24 Cb 0.65 -2.61 0.00 0.00 -1.02 0.00 0.00 32.46 29.48 2dk3 n ARG 24 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2dk3 n GLY 25 N 5.39 -1.71 0.18 -0.13 0.00 0.37 -4.77 105.19 104.52 2dk3 n GLY 25 Ca 0.31 -1.56 -0.12 0.00 0.00 0.00 0.00 46.02 44.65 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 0.57 -3.00 0.99 3.38 -1.74 -3.19 115.31 112.32 2dk3 h LEU 26 Ca 0.00 -0.39 -0.09 0.00 0.09 0.00 0.00 57.88 57.49 2dk3 h LEU 26 Cb 0.00 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 40.54 2dk3 h LEU 26 CO 0.00 1.15 0.12 0.47 0.09 0.00 0.00 178.44 180.27 2dk3 n ASP 27 N -3.84 5.26 -4.45 -0.43 9.92 -0.67 -4.75 116.55 117.59 2dk3 n ASP 27 Ca -0.05 -2.54 -0.44 0.00 -0.53 0.00 0.00 54.79 51.23 2dk3 n ASP 27 Cb 0.74 -1.02 -0.01 0.00 -0.64 0.00 0.00 41.12 40.20 2dk3 n ASP 27 CO 0.00 0.00 0.00 0.86 0.13 0.00 0.00 177.20 178.19 2dk3 s TRP 28 N -0.52 3.47 -2.01 1.24 -0.11 -1.21 -4.39 118.94 115.41 2dk3 s TRP 28 Ca 0.09 -2.01 0.11 0.00 1.22 0.00 0.00 56.10 55.51 2dk3 s TRP 28 Cb 0.07 -4.27 0.64 0.00 -1.50 0.00 0.00 33.47 28.41 2dk3 s TRP 28 CO 0.00 -1.38 1.42 0.36 -4.62 0.00 0.00 176.95 172.73 2dk3 n LYS 29 N 5.63 1.05 -2.99 5.86 -0.00 -1.26 -4.83 118.16 121.62 2dk3 n LYS 29 Ca 0.33 -0.08 -0.19 0.00 -0.00 0.00 0.00 58.31 58.37 2dk3 n LYS 29 Cb 0.44 -1.18 0.04 0.00 -0.00 0.00 0.00 35.03 34.33 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 -1.98 2.09 0.01 5.58 0.52 -1.26 -5.09 118.94 118.82 2dk3 s TRP 30 Ca 0.17 -0.54 -0.00 0.00 0.02 0.00 0.00 56.10 55.75 2dk3 s TRP 30 Cb 0.08 -2.34 -0.00 0.00 -1.15 0.00 0.00 33.47 30.06 2dk3 s TRP 30 CO 0.13 -0.84 -0.00 0.54 0.02 0.00 0.00 176.95 176.80 2dk3 n ARG 31 N -2.10 0.00 -3.86 4.98 1.74 -1.26 -4.98 116.66 111.19 2dk3 n ARG 31 Ca 0.12 0.00 -0.29 0.00 -0.77 0.00 0.00 57.85 56.91 2dk3 n ARG 31 Cb 0.60 -0.10 -0.13 0.00 -1.02 0.00 0.00 32.46 31.81 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 -5.13 4.17 -0.23 0.55 -4.77 -1.26 -4.92 116.67 105.07 2dk3 s ASP 32 Ca -0.00 -3.16 -0.16 0.00 -3.30 0.00 0.00 52.55 45.93 2dk3 s ASP 32 Cb 0.00 -1.45 -0.12 0.00 -1.09 0.00 0.00 42.92 40.26 2dk3 s ASP 32 CO 0.00 -0.20 -0.18 0.00 0.70 0.00 0.00 175.17 175.49 2dk3 n GLN 33 N 2.89 0.56 0.06 2.11 1.13 -1.26 -4.61 117.38 118.26 2dk3 n GLN 33 Ca 0.11 0.36 -0.13 0.00 -1.94 0.00 0.00 57.00 55.40 2dk3 n GLN 33 Cb 0.34 -1.57 -0.09 0.00 0.11 0.00 0.00 30.24 29.03 2dk3 n GLN 33 CO 0.00 0.00 0.00 0.38 -1.44 0.00 0.00 177.06 176.00 2dk3 h ASP 34 N -1.00 -0.11 -0.14 1.08 2.03 -1.91 -3.46 116.42 112.90 2dk3 h ASP 34 Ca -0.44 -0.26 0.00 0.00 -0.73 0.00 0.00 57.03 55.60 2dk3 h ASP 34 Cb 1.34 0.03 0.00 0.00 -0.83 0.00 0.00 39.33 39.87 2dk3 h ASP 34 CO -0.27 0.21 0.00 0.61 -1.03 0.00 0.00 179.24 178.76 2dk3 n GLY 35 N -0.31 0.07 3.02 7.15 0.00 -1.26 -4.16 105.19 109.70 2dk3 n GLY 35 Ca -0.08 -1.28 -0.28 0.00 0.00 0.00 0.00 46.02 44.38 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 0.00 2.28 0.75 1.61 1.04 -1.26 -1.84 113.70 116.28 2dk3 s SER 36 Ca 0.00 -0.38 -0.11 0.00 0.48 0.00 0.00 55.95 55.93 2dk3 s SER 36 Cb 0.00 -1.00 0.05 0.00 0.10 0.00 0.00 66.02 65.17 2dk3 s SER 36 CO 0.00 -0.02 1.10 -2.16 0.98 0.00 0.00 173.24 173.14 2dk3 s PRO 37 N 1.12 2.35 0.04 4.02 0.04 -1.26 -5.16 135.00 136.15 2dk3 s PRO 37 Ca -0.05 1.21 -0.00 0.00 0.04 0.00 0.00 61.00 62.20 2dk3 s PRO 37 Cb -0.14 -1.91 -0.04 0.00 0.04 0.00 0.00 34.50 32.45 2dk3 s PRO 37 CO -0.03 -1.58 0.16 1.14 0.04 0.00 0.00 177.00 176.74 2dk3 s GLN 38 N -4.75 3.29 0.00 4.56 -2.07 -0.76 -5.00 119.66 114.92 2dk3 s GLN 38 Ca 0.62 -0.46 0.00 0.00 -1.82 0.00 0.00 55.36 53.70 2dk3 s GLN 38 Cb -0.18 -2.97 0.00 0.00 -1.09 0.00 0.00 33.01 28.77 2dk3 s GLN 38 CO 0.53 0.63 0.00 0.41 -1.32 0.00 0.00 175.29 175.54 2dk3 n GLY 39 N 0.63 4.47 3.91 2.60 0.00 -1.26 -5.07 105.19 110.46 2dk3 n GLY 39 Ca -0.08 -0.53 -0.29 0.00 0.00 0.00 0.00 46.02 45.12 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 3.74 3.58 0.42 1.61 8.01 -1.26 -4.74 118.70 130.05 2dk3 s GLU 40 Ca 0.00 -0.17 0.03 0.00 0.01 0.00 0.00 54.97 54.84 2dk3 s GLU 40 Cb 0.00 -2.78 0.03 0.00 -4.31 0.00 0.00 34.13 27.08 2dk3 s GLU 40 CO 0.00 0.35 0.28 0.41 0.01 0.00 0.00 175.26 176.31 2dk3 n GLY 41 N -0.60 2.92 2.83 -1.39 0.00 0.15 -4.36 105.19 104.74 2dk3 n GLY 41 Ca -0.03 -2.28 -0.14 0.00 0.00 0.00 0.00 46.02 43.58 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 -2.12 -0.48 0.28 2.61 2.01 -1.26 -2.35 115.64 114.34 2dk3 s THR 42 Ca 0.21 -0.18 -0.28 0.00 0.31 0.00 0.00 61.69 61.75 2dk3 s THR 42 Cb -0.02 -0.82 -0.14 0.00 0.01 0.00 0.00 72.50 71.54 2dk3 s THR 42 CO 0.13 -0.23 1.01 0.52 -0.69 0.00 0.00 174.62 175.37 2dk3 n VAL 43 N 5.34 1.94 0.00 3.82 0.31 -1.04 -1.23 118.33 127.46 2dk3 n VAL 43 Ca -0.04 -0.48 0.00 0.00 -0.01 0.00 0.00 64.34 63.81 2dk3 n VAL 43 Cb 0.49 -0.98 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 0.29 0.00 -4.25 2.52 5.66 0.56 0.11 114.28 119.17 2dk3 n THR 44 Ca 0.10 -0.25 -0.19 0.00 -3.05 0.00 0.00 64.05 60.65 2dk3 n THR 44 Cb 0.32 0.85 -0.11 0.00 -1.55 0.00 0.00 70.33 69.83 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 -0.80 1.11 0.01 1.09 0.00 -0.45 -4.59 107.32 103.68 2dk3 s GLY 45 Ca 0.00 -1.28 -0.27 0.00 0.00 0.00 0.00 44.72 43.17 2dk3 s GLY 45 CO 0.00 -1.33 0.85 -0.54 0.00 0.00 0.00 173.10 172.08 2dk3 s GLU 46 N -2.49 4.53 -0.60 2.90 2.02 -1.26 -3.86 118.70 119.94 2dk3 s GLU 46 Ca 0.08 1.19 -0.28 0.00 0.02 0.00 0.00 54.97 55.99 2dk3 s GLU 46 Cb -0.06 -3.42 -0.11 0.00 0.10 0.00 0.00 34.13 30.64 2dk3 s GLU 46 CO 0.04 0.11 2.48 -0.11 0.02 0.00 0.00 175.26 177.79 2dk3 n LEU 47 N 3.41 1.85 -4.50 1.80 7.94 -1.25 -4.60 117.00 121.65 2dk3 n LEU 47 Ca 0.01 -0.31 -0.36 0.00 -1.11 0.00 0.00 56.01 54.24 2dk3 n LEU 47 Cb 0.51 -1.42 -0.12 0.00 0.53 0.00 0.00 43.42 42.92 2dk3 n LEU 47 CO 0.49 -1.33 -0.26 -1.38 -1.11 0.00 0.00 177.39 173.79 2dk3 s HIS 48 N 11.27 3.13 -1.36 1.96 -3.43 0.11 -4.44 115.29 122.53 2dk3 s HIS 48 Ca 1.08 -0.25 0.00 0.00 -0.80 0.00 0.00 55.06 55.08 2dk3 s HIS 48 Cb -0.46 -2.22 0.00 0.00 -1.43 0.00 0.00 32.58 28.48 2dk3 s HIS 48 CO 0.32 -0.22 0.00 0.09 -2.00 0.00 0.00 174.74 172.93 2dk3 n ASN 49 N 4.63 -4.66 -0.23 7.38 3.02 -1.26 -1.34 115.26 122.80 2dk3 n ASN 49 Ca -0.16 0.13 0.00 0.00 -0.03 0.00 0.00 54.58 54.52 2dk3 n ASN 49 Cb 0.52 -3.94 0.00 0.00 -0.61 0.00 0.00 39.78 35.75 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 0.85 2.98 7.41 0.00 -1.26 -4.32 105.19 110.01 2dk3 n GLY 50 Ca -0.18 -0.61 -0.13 0.00 0.00 0.00 0.00 46.02 45.09 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 -2.46 -0.51 0.03 1.61 0.52 -0.45 -2.18 118.94 115.51 2dk3 s TRP 51 Ca 0.00 0.88 0.07 0.00 0.02 0.00 0.00 56.10 57.07 2dk3 s TRP 51 Cb 0.00 -0.04 -0.02 0.00 -1.15 0.00 0.00 33.47 32.25 2dk3 s TRP 51 CO 0.00 -0.48 -0.21 -1.50 0.02 0.00 0.00 176.95 174.79 2dk3 s ILE 52 N 2.45 1.65 0.02 2.03 -1.16 -1.22 0.06 121.20 125.02 2dk3 s ILE 52 Ca 0.04 -1.15 -0.02 0.00 -0.51 0.00 0.00 60.65 59.01 2dk3 s ILE 52 Cb -0.13 -1.43 -0.04 0.00 0.61 0.00 0.00 42.46 41.47 2dk3 s ILE 52 CO -0.11 0.24 0.19 -1.81 -2.81 0.00 0.00 174.94 170.64 2dk3 s ASP 53 N -1.07 6.33 -0.03 4.50 1.11 -1.25 -1.75 116.67 124.51 2dk3 s ASP 53 Ca 0.07 0.31 -0.00 0.00 0.18 0.00 0.00 52.55 53.11 2dk3 s ASP 53 Cb -0.09 -1.97 0.03 0.00 1.07 0.00 0.00 42.92 41.96 2dk3 s ASP 53 CO 0.01 0.23 0.01 0.54 1.18 0.00 0.00 175.17 177.15 2dk3 s VAL 54 N -1.38 0.13 -0.72 -1.27 0.11 -1.07 -0.32 120.40 115.88 2dk3 s VAL 54 Ca 0.30 0.15 -0.13 0.00 -2.93 0.00 0.00 61.98 59.37 2dk3 s VAL 54 Cb -0.13 -0.25 0.19 0.00 -1.53 0.00 0.00 36.38 34.66 2dk3 s VAL 54 CO 0.22 0.15 0.65 -0.89 -3.33 0.00 0.00 175.10 171.90 2dk3 s THR 55 N 1.26 5.23 0.41 5.04 2.01 -0.37 -3.26 115.64 125.96 2dk3 s THR 55 Ca -0.07 -2.26 -0.26 0.00 0.31 0.00 0.00 61.69 59.41 2dk3 s THR 55 Cb -0.13 -4.28 -0.09 0.00 0.01 0.00 0.00 72.50 68.00 2dk3 s THR 55 CO -0.02 -0.96 1.38 0.26 -0.69 0.00 0.00 174.62 174.58 2dk3 s TRP 56 N 0.53 2.67 0.33 4.92 0.52 -1.26 -3.99 118.94 122.67 2dk3 s TRP 56 Ca 0.14 1.32 0.11 0.00 0.02 0.00 0.00 56.10 57.68 2dk3 s TRP 56 Cb -0.17 -3.82 1.00 0.00 -1.15 0.00 0.00 33.47 29.33 2dk3 s TRP 56 CO -0.05 -2.52 1.64 0.22 0.02 0.00 0.00 176.95 176.25 2dk3 h ASP 57 N 2.68 0.25 -0.72 2.95 3.58 -1.93 0.14 116.42 123.37 2dk3 h ASP 57 Ca -0.50 0.21 0.14 0.00 0.42 0.00 0.00 57.03 57.30 2dk3 h ASP 57 Cb 1.25 0.23 -0.14 0.00 1.72 0.00 0.00 39.33 42.39 2dk3 h ASP 57 CO 0.63 -0.21 -0.21 0.00 -2.88 0.00 0.00 179.24 176.56 2dk3 h ALA 58 N 1.87 0.39 0.00 -0.78 0.00 -1.90 -3.46 119.26 115.38 2dk3 h ALA 58 Ca 0.69 0.27 0.00 0.00 0.00 0.00 0.00 54.91 55.87 2dk3 h ALA 58 Cb 1.57 0.61 0.00 0.00 0.00 0.00 0.00 17.79 19.97 2dk3 h ALA 58 CO -0.68 -0.46 0.00 0.41 0.00 0.00 0.00 179.25 178.52 2dk3 n GLY 59 N -1.48 0.47 2.97 0.00 0.00 0.49 -5.03 105.19 102.62 2dk3 n GLY 59 Ca 0.09 -0.56 0.03 0.00 0.00 0.00 0.00 46.02 45.58 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 0.00 -1.32 0.08 -0.02 0.00 -1.25 -5.01 107.32 99.79 2dk3 s GLY 60 Ca 0.00 1.29 -0.21 0.00 0.00 0.00 0.00 44.72 45.80 2dk3 s GLY 60 CO 0.00 4.10 0.62 -1.35 0.00 0.00 0.00 173.10 176.48 2dk3 s SER 61 N 2.26 7.12 0.10 1.64 1.04 -1.26 -4.04 113.70 120.57 2dk3 s SER 61 Ca 0.18 1.33 -0.25 0.00 0.48 0.00 0.00 55.95 57.69 2dk3 s SER 61 Cb -0.00 -2.39 0.07 0.00 0.10 0.00 0.00 66.02 63.79 2dk3 s SER 61 CO -0.16 0.22 0.62 0.21 0.98 0.00 0.00 173.24 175.11 2dk3 s ASN 62 N -0.92 -0.59 -0.15 7.02 2.47 -1.20 -4.96 114.94 116.61 2dk3 s ASN 62 Ca 0.31 0.18 -0.22 0.00 0.42 0.00 0.00 52.86 53.56 2dk3 s ASN 62 Cb -0.20 0.58 -0.03 0.00 -1.45 0.00 0.00 41.25 40.15 2dk3 s ASN 62 CO 0.20 -0.87 0.66 -0.44 -3.72 0.00 0.00 177.10 172.93 2dk3 s SER 63 N -2.34 6.81 -0.02 -4.21 0.01 -1.26 -2.59 113.70 110.10 2dk3 s SER 63 Ca -0.02 0.98 0.05 0.00 1.31 0.00 0.00 55.95 58.27 2dk3 s SER 63 Cb -0.01 -2.37 -0.03 0.00 0.21 0.00 0.00 66.02 63.82 2dk3 s SER 63 CO -0.07 -0.22 -0.15 -0.31 0.41 0.00 0.00 173.24 172.90 2dk3 s TYR 64 N 1.49 2.66 -0.11 2.43 2.02 -0.72 -4.96 117.35 120.17 2dk3 s TYR 64 Ca 0.32 -0.19 -0.29 0.00 -0.37 0.00 0.00 57.07 56.54 2dk3 s TYR 64 Cb -0.16 -1.58 -0.05 0.00 -0.40 0.00 0.00 41.96 39.76 2dk3 s TYR 64 CO 0.13 0.21 1.81 1.03 -1.57 0.00 0.00 175.55 177.15 2dk3 s ARG 65 N -0.96 3.89 -0.18 -0.62 0.52 -1.26 -3.39 118.95 116.95 2dk3 s ARG 65 Ca 0.13 2.11 0.15 0.00 -0.52 0.00 0.00 55.73 57.60 2dk3 s ARG 65 Cb -0.11 -4.10 0.44 0.00 0.52 0.00 0.00 34.95 31.70 2dk3 s ARG 65 CO 0.02 -1.20 1.19 -1.33 0.02 0.00 0.00 175.30 174.00 2dk3 n MET 66 N 7.64 1.69 0.00 3.54 2.81 -1.12 -0.12 117.12 131.56 2dk3 n MET 66 Ca 0.20 -3.22 0.00 0.00 -1.81 0.00 0.00 57.70 52.87 2dk3 n MET 66 Cb 0.43 -1.38 0.00 0.00 -0.71 0.00 0.00 33.22 31.57 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 -0.56 1.39 0.36 3.03 0.00 -1.12 -4.83 105.19 103.45 2dk3 n GLY 67 Ca 0.20 -0.04 -0.05 0.00 0.00 0.00 0.00 46.02 46.13 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 -0.33 -1.52 4.61 0.00 -0.93 -0.41 120.51 121.94 2dk3 n ALA 68 Ca 0.00 0.82 -0.08 0.00 0.00 0.00 0.00 53.44 54.18 2dk3 n ALA 68 Cb 0.00 -0.27 0.18 0.00 0.00 0.00 0.00 19.45 19.36 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 -5.21 2.03 -2.82 0.00 1.02 -1.26 -4.92 120.64 109.47 2dk3 n GLU 69 Ca 0.06 -3.30 -0.19 0.00 -0.02 0.00 0.00 57.16 53.70 2dk3 n GLU 69 Cb 0.30 -1.88 0.03 0.00 -0.02 0.00 0.00 31.44 29.86 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 -0.35 2.89 0.62 0.00 0.45 -5.00 105.19 102.73 2dk3 n GLY 70 Ca 0.36 -0.02 -0.27 0.00 0.00 0.00 0.00 46.02 46.09 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 -5.44 1.44 -0.62 1.61 -0.14 -1.26 -4.92 119.74 110.42 2dk3 s LYS 71 Ca 0.22 -0.24 -0.19 0.00 -1.36 0.00 0.00 55.97 54.40 2dk3 s LYS 71 Cb -0.10 -1.57 0.11 0.00 -1.68 0.00 0.00 37.83 34.59 2dk3 s LYS 71 CO 0.27 -0.28 0.74 -0.06 -0.76 0.00 0.00 175.35 175.26 2dk3 s PHE 72 N 1.73 3.02 -0.02 3.18 0.08 -1.25 -2.79 117.98 121.91 2dk3 s PHE 72 Ca 0.05 -1.00 -0.20 0.00 0.12 0.00 0.00 56.93 55.89 2dk3 s PHE 72 Cb -0.13 -4.03 -0.31 0.00 -0.57 0.00 0.00 43.02 37.98 2dk3 s PHE 72 CO -0.08 -1.31 0.94 -0.44 -0.10 0.00 0.00 175.22 174.23 2dk3 h ASP 73 N 9.14 0.57 -1.89 1.36 5.19 -0.73 -1.79 116.42 128.26 2dk3 h ASP 73 Ca -0.26 -0.92 -0.44 0.00 -0.62 0.00 0.00 57.03 54.79 2dk3 h ASP 73 Cb 1.08 -0.18 0.02 0.00 0.18 0.00 0.00 39.33 40.42 2dk3 h ASP 73 CO 1.09 1.45 -0.26 -0.76 -3.12 0.00 0.00 179.24 177.64 2dk3 s LEU 74 N -7.87 3.78 0.24 1.55 1.43 -1.26 0.14 118.68 116.69 2dk3 s LEU 74 Ca -0.12 -0.17 -0.20 0.00 -1.03 0.00 0.00 54.13 52.60 2dk3 s LEU 74 Cb 0.02 -2.79 0.03 0.00 0.03 0.00 0.00 46.19 43.47 2dk3 s LEU 74 CO 0.86 -0.62 0.65 -1.59 0.23 0.00 0.00 176.35 175.87 2dk3 s LYS 75 N -4.33 1.62 0.53 1.70 -2.85 -0.58 -4.46 119.74 111.37 2dk3 s LYS 75 Ca 0.49 -0.91 -0.22 0.00 -1.00 0.00 0.00 55.97 54.34 2dk3 s LYS 75 Cb -0.10 0.58 -0.05 0.00 -2.06 0.00 0.00 37.83 36.20 2dk3 s LYS 75 CO 0.33 -0.72 1.30 -0.51 0.10 0.00 0.00 175.35 175.84 2dk3 s LEU 76 N -2.89 3.88 0.63 2.77 1.43 -1.26 0.06 118.68 123.30 2dk3 s LEU 76 Ca 0.10 2.62 -0.14 0.00 -1.03 0.00 0.00 54.13 55.68 2dk3 s LEU 76 Cb -0.04 -4.28 -0.02 0.00 0.03 0.00 0.00 46.19 41.88 2dk3 s LEU 76 CO 0.02 -1.39 1.06 0.00 0.23 0.00 0.00 176.35 176.27 2dk3 s ALA 77 N -1.39 2.71 -1.12 4.21 0.00 -1.02 -4.26 121.76 120.89 2dk3 s ALA 77 Ca 0.70 0.29 -0.23 0.00 0.00 0.00 0.00 51.96 52.71 2dk3 s ALA 77 Cb -0.37 -3.21 -0.08 0.00 0.00 0.00 0.00 23.12 19.46 2dk3 s ALA 77 CO 0.43 -0.97 1.94 -1.25 0.00 0.00 0.00 175.76 175.90 2dk3 s PRO 78 N -4.42 2.51 0.00 0.00 0.04 -1.26 -2.59 135.00 129.28 2dk3 s PRO 78 Ca 0.62 -0.97 0.00 0.00 0.04 0.00 0.00 61.00 60.69 2dk3 s PRO 78 Cb -0.15 -5.20 0.00 0.00 0.04 0.00 0.00 34.50 29.18 2dk3 s PRO 78 CO 0.43 -3.84 0.00 0.41 0.04 0.00 0.00 177.00 174.04 2dk3 n GLY 79 N 6.05 1.58 0.10 0.56 0.00 -1.26 -5.07 105.19 107.15 2dk3 n GLY 79 Ca 0.44 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 46.30 2dk3 n GLY 79 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 2dk3 n TYR 80 N 0.00 0.28 -4.18 1.61 9.36 -1.07 -4.99 117.16 118.17 2dk3 n TYR 80 Ca 0.00 0.12 -0.37 0.00 3.32 0.00 0.00 57.90 60.97 2dk3 n TYR 80 Cb 0.00 -0.77 -0.04 0.00 -0.63 0.00 0.00 39.34 37.90 2dk3 n TYR 80 CO 0.00 0.00 0.00 0.45 0.22 0.00 0.00 176.86 177.53 2dk3 n SER 81 N -4.42 -1.24 -1.08 2.98 2.88 -1.26 -4.44 113.62 107.04 2dk3 n SER 81 Ca -0.27 -1.25 0.08 0.00 -1.33 0.00 0.00 58.87 56.10 2dk3 n SER 81 Cb 0.61 -1.53 -0.04 0.00 -0.75 0.00 0.00 64.21 62.50 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 -2.33 -3.39 0.07 0.46 0.00 -1.26 -4.75 105.19 93.99 2dk3 n GLY 82 Ca -0.22 -1.09 -0.13 0.00 0.00 0.00 0.00 46.02 44.58 2dk3 n GLY 82 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2dk3 h PRO 83 N -0.62 -0.04 -1.19 1.61 0.13 -1.98 -3.47 132.00 126.44 2dk3 h PRO 83 Ca -0.09 0.00 0.16 0.00 -0.87 0.00 0.00 66.00 65.20 2dk3 h PRO 83 Cb 0.89 0.01 -0.29 0.00 0.13 0.00 0.00 31.00 31.75 2dk3 h PRO 83 CO 0.04 0.43 0.49 -1.54 -0.23 0.00 0.00 178.00 177.19 2dk3 s SER 84 N -5.64 -0.34 0.12 1.44 1.04 -1.26 -5.17 113.70 103.89 2dk3 s SER 84 Ca -0.16 0.52 -0.02 0.00 0.48 0.00 0.00 55.95 56.77 2dk3 s SER 84 Cb 0.02 1.20 -0.05 0.00 0.10 0.00 0.00 66.02 67.29 2dk3 s SER 84 CO 0.65 -0.08 0.32 -0.94 0.98 0.00 0.00 173.24 174.17 2dk3 s SER 85 N 1.46 6.43 0.00 7.02 1.04 -1.26 -5.27 113.70 123.11 2dk3 s SER 85 Ca -0.07 0.44 0.00 0.00 0.48 0.00 0.00 55.95 56.80 2dk3 s SER 85 Cb -0.03 -2.03 0.00 0.00 0.10 0.00 0.00 66.02 64.06 2dk3 s SER 85 CO -0.14 0.08 0.29 0.61 0.98 0.00 0.00 173.24 175.07