#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 -0.09 0.06 1.61 0.01 -1.26 -5.05 113.70 108.98 2dk3 s SER 2 Ca 0.00 0.26 -0.18 0.00 1.31 0.00 0.00 55.95 57.34 2dk3 s SER 2 Cb 0.00 0.17 -0.13 0.00 0.21 0.00 0.00 66.02 66.28 2dk3 s SER 2 CO 0.00 -0.12 1.36 -1.28 0.41 0.00 0.00 173.24 173.61 2dk3 h SER 3 N 6.96 0.52 0.00 2.44 0.87 -2.09 -3.47 113.55 118.78 2dk3 h SER 3 Ca -0.39 -0.49 0.00 0.00 -1.23 0.00 0.00 61.79 59.68 2dk3 h SER 3 Cb 1.15 -0.15 0.00 0.00 -0.44 0.00 0.00 62.40 62.96 2dk3 h SER 3 CO 0.43 0.91 0.00 0.61 -0.53 0.00 0.00 176.83 178.25 2dk3 n GLY 4 N 0.23 2.22 3.33 5.77 0.00 -1.26 -4.70 105.19 110.78 2dk3 n GLY 4 Ca -0.05 -0.03 -0.46 0.00 0.00 0.00 0.00 46.02 45.48 2dk3 n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2dk3 s SER 5 N -0.13 7.03 -0.11 1.61 1.04 -1.26 -5.02 113.70 116.85 2dk3 s SER 5 Ca 0.00 -3.15 -0.29 0.00 0.48 0.00 0.00 55.95 52.98 2dk3 s SER 5 Cb 0.00 -2.20 -0.06 0.00 0.10 0.00 0.00 66.02 63.86 2dk3 s SER 5 CO 0.00 -0.42 1.84 -0.94 0.98 0.00 0.00 173.24 174.70 2dk3 s SER 6 N 1.71 6.28 0.09 7.02 1.04 -1.26 -4.94 113.70 123.63 2dk3 s SER 6 Ca 0.24 2.11 -0.31 0.00 0.48 0.00 0.00 55.95 58.48 2dk3 s SER 6 Cb -0.10 -2.53 -0.06 0.00 0.10 0.00 0.00 66.02 63.43 2dk3 s SER 6 CO -0.09 -1.27 1.23 -0.83 0.98 0.00 0.00 173.24 173.27 2dk3 s GLY 7 N 4.89 2.37 0.28 7.32 0.00 -1.26 -5.03 107.32 115.88 2dk3 s GLY 7 Ca 0.82 0.91 0.06 0.00 0.00 0.00 0.00 44.72 46.52 2dk3 s GLY 7 CO 0.34 2.07 -0.05 -1.34 0.00 0.00 0.00 173.10 174.12 2dk3 s VAL 8 N 0.91 1.56 -0.31 1.40 -7.23 -1.26 -5.06 120.40 110.40 2dk3 s VAL 8 Ca 0.59 -2.11 0.07 0.00 -1.81 0.00 0.00 61.98 58.72 2dk3 s VAL 8 Cb -0.31 -2.45 0.46 0.00 0.56 0.00 0.00 36.38 34.64 2dk3 s VAL 8 CO 0.30 -0.29 1.24 -2.11 -0.31 0.00 0.00 175.10 173.93 2dk3 n ARG 9 N -0.57 3.51 -3.06 4.82 0.00 -1.26 -4.79 116.66 115.31 2dk3 n ARG 9 Ca -0.05 -4.09 -0.22 0.00 -0.00 0.00 0.00 57.85 53.48 2dk3 n ARG 9 Cb 0.64 -2.26 -0.03 0.00 -0.00 0.00 0.00 32.46 30.80 2dk3 n ARG 9 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.63 178.06 2dk3 n SER 10 N -0.73 2.65 -0.03 2.89 7.64 -1.26 -4.83 113.62 119.95 2dk3 n SER 10 Ca 0.44 -3.34 -0.04 0.00 1.01 0.00 0.00 58.87 56.94 2dk3 n SER 10 Cb 0.95 -0.59 -0.13 0.00 -1.01 0.00 0.00 64.21 63.43 2dk3 n SER 10 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2dk3 n GLN 11 N 0.01 0.65 0.08 1.43 10.64 -1.26 -4.25 117.38 124.69 2dk3 n GLN 11 Ca 0.28 0.11 -0.13 0.00 -1.83 0.00 0.00 57.00 55.43 2dk3 n GLN 11 Cb 0.53 -1.67 -0.07 0.00 -0.86 0.00 0.00 30.24 28.16 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 0.00 1.47 -0.15 -0.39 3.04 -2.01 -3.18 116.25 115.02 2dk3 h VAL 12 Ca -0.29 -2.73 0.04 0.00 -1.01 0.00 0.00 66.70 62.71 2dk3 h VAL 12 Cb 1.81 2.63 -0.01 0.00 -2.01 0.00 0.00 31.29 33.72 2dk3 h VAL 12 CO 0.04 0.80 0.31 -0.07 -1.01 0.00 0.00 177.57 177.64 2dk3 h LEU 13 N 0.14 0.00 -0.71 3.16 3.38 -1.92 0.52 115.31 119.88 2dk3 h LEU 13 Ca -0.09 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.82 2dk3 h LEU 13 Cb 1.71 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.45 2dk3 h LEU 13 CO 0.17 0.00 -0.29 0.11 0.09 0.00 0.00 178.44 178.52 2dk3 h LYS 14 N 0.00 0.00 0.00 1.13 1.57 -1.76 -3.11 116.57 114.39 2dk3 h LYS 14 Ca 0.07 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.85 2dk3 h LYS 14 Cb 0.69 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.00 2dk3 h LYS 14 CO -0.00 0.29 -1.53 0.66 -0.57 0.00 0.00 179.45 178.30 2dk3 n TYR 15 N -3.33 0.00 -1.56 -1.35 4.02 0.17 -4.79 117.16 110.32 2dk3 n TYR 15 Ca 0.01 0.00 -0.24 0.00 -0.01 0.00 0.00 57.90 57.66 2dk3 n TYR 15 Cb 0.53 -0.27 -0.10 0.00 -0.02 0.00 0.00 39.34 39.48 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 -1.91 0.63 -4.40 -0.72 2.81 -0.31 -4.86 117.12 108.36 2dk3 n MET 16 Ca -0.00 -1.86 -0.25 0.00 -1.81 0.00 0.00 57.70 53.78 2dk3 n MET 16 Cb 0.45 -3.63 -0.11 0.00 -0.71 0.00 0.00 33.22 29.22 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 13.39 2.20 -0.56 2.03 -7.23 -1.26 -3.67 120.40 125.29 2dk3 s VAL 17 Ca 0.75 -2.08 -0.27 0.00 -1.81 0.00 0.00 61.98 58.57 2dk3 s VAL 17 Cb 0.00 -2.07 -0.02 0.00 0.56 0.00 0.00 36.38 34.85 2dk3 s VAL 17 CO 0.19 -0.25 1.83 -2.16 -0.31 0.00 0.00 175.10 174.41 2dk3 s PRO 18 N -2.90 2.77 0.00 4.82 0.04 -1.25 -2.47 135.00 136.01 2dk3 s PRO 18 Ca 0.21 0.75 0.00 0.00 0.04 0.00 0.00 61.00 62.00 2dk3 s PRO 18 Cb -0.06 -4.34 0.00 0.00 0.04 0.00 0.00 34.50 30.13 2dk3 s PRO 18 CO 0.10 -2.55 0.00 0.41 0.04 0.00 0.00 177.00 175.00 2dk3 n GLY 19 N 5.63 0.46 3.85 0.56 0.00 0.19 -4.84 105.19 111.03 2dk3 n GLY 19 Ca 0.21 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 46.00 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 0.30 -2.79 4.61 0.00 -1.03 -4.88 120.51 116.71 2dk3 n ALA 20 Ca 0.00 -1.96 -0.34 0.00 0.00 0.00 0.00 53.44 51.15 2dk3 n ALA 20 Cb 0.00 0.34 -0.07 0.00 0.00 0.00 0.00 19.45 19.72 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 -5.04 3.14 0.20 0.00 1.81 -1.26 -2.07 118.95 115.73 2dk3 s ARG 21 Ca 0.65 -0.42 -0.18 0.00 -1.72 0.00 0.00 55.73 54.06 2dk3 s ARG 21 Cb -0.04 -2.91 0.03 0.00 -0.45 0.00 0.00 34.95 31.58 2dk3 s ARG 21 CO 0.43 0.67 0.55 0.14 -0.68 0.00 0.00 175.30 176.41 2dk3 s VAL 22 N -1.15 0.02 0.16 3.52 -7.23 -1.25 -3.42 120.40 111.05 2dk3 s VAL 22 Ca 0.21 -0.73 -0.09 0.00 -1.81 0.00 0.00 61.98 59.57 2dk3 s VAL 22 Cb -0.12 -1.56 -0.01 0.00 0.56 0.00 0.00 36.38 35.25 2dk3 s VAL 22 CO 0.12 -0.09 0.28 0.27 -0.31 0.00 0.00 175.10 175.36 2dk3 s ILE 23 N -3.87 0.06 0.49 -0.62 -4.36 0.66 -2.36 121.20 111.21 2dk3 s ILE 23 Ca 0.09 -1.42 -0.21 0.00 -0.26 0.00 0.00 60.65 58.85 2dk3 s ILE 23 Cb -0.01 -1.87 -0.09 0.00 1.25 0.00 0.00 42.46 41.74 2dk3 s ILE 23 CO -0.03 -0.29 0.84 -2.11 0.24 0.00 0.00 174.94 173.58 2dk3 n ARG 24 N -0.21 0.96 0.00 0.37 1.85 -1.26 -0.71 116.66 117.65 2dk3 n ARG 24 Ca -0.07 0.36 0.00 0.00 -1.00 0.00 0.00 57.85 57.14 2dk3 n ARG 24 Cb 0.63 -1.93 0.00 0.00 -1.05 0.00 0.00 32.46 30.11 2dk3 n ARG 24 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 2dk3 n GLY 25 N 1.41 4.75 0.11 2.89 0.00 0.35 -4.59 105.19 110.12 2dk3 n GLY 25 Ca 0.11 -1.96 -0.09 0.00 0.00 0.00 0.00 46.02 44.08 2dk3 n GLY 25 CO 0.00 0.00 0.00 0.17 0.00 0.00 0.00 173.32 173.49 2dk3 h LEU 26 N 0.00 0.21 -2.45 0.99 -0.00 -1.79 -3.15 115.31 109.12 2dk3 h LEU 26 Ca 0.00 -0.18 -0.12 0.00 -0.00 0.00 0.00 57.88 57.58 2dk3 h LEU 26 Cb 0.00 -0.06 -0.07 0.00 -0.00 0.00 0.00 40.66 40.52 2dk3 h LEU 26 CO 0.00 1.02 0.15 0.47 -0.00 0.00 0.00 178.44 180.09 2dk3 n ASP 27 N -3.59 3.09 -4.57 0.17 8.00 -1.12 -4.78 116.55 113.75 2dk3 n ASP 27 Ca -0.03 -2.50 -0.42 0.00 0.71 0.00 0.00 54.79 52.54 2dk3 n ASP 27 Cb 0.85 -0.61 -0.01 0.00 -0.02 0.00 0.00 41.12 41.33 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 -1.39 2.69 -0.17 1.24 -0.11 -1.19 -4.57 118.94 115.44 2dk3 s TRP 28 Ca 0.21 -1.30 -0.01 0.00 1.22 0.00 0.00 56.10 56.21 2dk3 s TRP 28 Cb 0.17 -4.72 0.07 0.00 -1.50 0.00 0.00 33.47 27.49 2dk3 s TRP 28 CO 0.05 -1.85 2.23 0.36 -4.62 0.00 0.00 176.95 173.12 2dk3 n LYS 29 N 8.53 1.56 -4.26 5.86 2.85 -1.26 -4.84 118.16 126.60 2dk3 n LYS 29 Ca 0.42 -0.96 -0.18 0.00 -1.05 0.00 0.00 58.31 56.54 2dk3 n LYS 29 Cb 0.48 -1.45 -0.13 0.00 -0.65 0.00 0.00 35.03 33.28 2dk3 n LYS 29 CO 0.00 0.00 0.00 -1.58 -0.05 0.00 0.00 177.40 175.77 2dk3 s TRP 30 N -0.81 1.07 0.00 5.58 0.52 -1.26 -5.09 118.94 118.94 2dk3 s TRP 30 Ca 0.25 -0.37 0.00 0.00 0.02 0.00 0.00 56.10 56.00 2dk3 s TRP 30 Cb 0.17 -0.63 0.00 0.00 -1.15 0.00 0.00 33.47 31.86 2dk3 s TRP 30 CO -0.02 0.01 0.00 0.54 0.02 0.00 0.00 176.95 177.50 2dk3 n ARG 31 N 1.83 0.00 -3.71 4.98 5.12 -1.26 -4.86 116.66 118.76 2dk3 n ARG 31 Ca -0.19 0.23 -0.30 0.00 -1.93 0.00 0.00 57.85 55.67 2dk3 n ARG 31 Cb 0.55 -0.70 -0.13 0.00 -1.16 0.00 0.00 32.46 31.01 2dk3 n ARG 31 CO 0.00 0.00 0.00 0.16 -1.93 0.00 0.00 177.63 175.86 2dk3 s ASP 32 N -2.17 3.72 -0.13 0.55 1.47 -1.26 -4.94 116.67 113.91 2dk3 s ASP 32 Ca 0.00 -2.38 0.10 0.00 1.18 0.00 0.00 52.55 51.45 2dk3 s ASP 32 Cb 0.00 -0.98 -0.23 0.00 -0.34 0.00 0.00 42.92 41.37 2dk3 s ASP 32 CO 0.00 -0.30 0.32 0.00 0.68 0.00 0.00 175.17 175.87 2dk3 n GLN 33 N 3.87 0.67 -2.21 2.11 1.13 -1.26 -4.40 117.38 117.29 2dk3 n GLN 33 Ca 0.06 0.18 -0.31 0.00 -1.94 0.00 0.00 57.00 55.00 2dk3 n GLN 33 Cb 0.36 -1.66 0.02 0.00 0.11 0.00 0.00 30.24 29.07 2dk3 n GLN 33 CO 0.00 0.00 0.00 -0.40 -1.44 0.00 0.00 177.06 175.22 2dk3 n ASP 34 N -3.06 5.68 -1.45 1.08 5.68 -1.26 -4.32 116.55 118.90 2dk3 n ASP 34 Ca -0.28 -3.76 0.18 0.00 -0.50 0.00 0.00 54.79 50.43 2dk3 n ASP 34 Cb 1.08 -0.64 -0.09 0.00 -1.14 0.00 0.00 41.12 40.33 2dk3 n ASP 34 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 2dk3 n GLY 35 N -0.55 -3.07 3.41 6.12 0.00 -1.26 -4.47 105.19 105.38 2dk3 n GLY 35 Ca 0.45 -1.01 -0.27 0.00 0.00 0.00 0.00 46.02 45.19 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 -7.24 3.38 1.09 1.61 1.04 -1.26 -4.18 113.70 108.15 2dk3 s SER 36 Ca 0.00 -0.85 -0.15 0.00 0.48 0.00 0.00 55.95 55.43 2dk3 s SER 36 Cb 0.00 -0.25 0.23 0.00 0.10 0.00 0.00 66.02 66.11 2dk3 s SER 36 CO 0.00 0.12 1.10 -2.16 0.98 0.00 0.00 173.24 173.28 2dk3 s PRO 37 N -2.59 -0.32 0.56 4.02 0.04 -1.26 -5.09 135.00 130.36 2dk3 s PRO 37 Ca 0.20 0.26 -0.20 0.00 0.04 0.00 0.00 61.00 61.30 2dk3 s PRO 37 Cb -0.08 -1.67 -0.07 0.00 0.04 0.00 0.00 34.50 32.72 2dk3 s PRO 37 CO 0.09 -3.18 0.91 0.00 0.04 0.00 0.00 177.00 174.86 2dk3 n GLN 38 N -4.44 0.94 0.00 4.56 10.64 -1.26 -4.98 117.38 122.85 2dk3 n GLN 38 Ca 0.08 0.36 0.00 0.00 -1.83 0.00 0.00 57.00 55.61 2dk3 n GLN 38 Cb 0.58 -2.07 0.00 0.00 -0.86 0.00 0.00 30.24 27.89 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 1.34 4.50 3.01 2.61 0.00 -1.26 -5.15 105.19 110.23 2dk3 n GLY 39 Ca 0.12 -0.50 -0.12 0.00 0.00 0.00 0.00 46.02 45.53 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 4.25 0.40 0.00 1.61 2.02 -1.26 -4.84 118.70 120.88 2dk3 s GLU 40 Ca 0.00 -0.61 0.00 0.00 0.02 0.00 0.00 54.97 54.38 2dk3 s GLU 40 Cb 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 34.13 34.11 2dk3 s GLU 40 CO 0.00 0.01 0.00 0.41 0.02 0.00 0.00 175.26 175.70 2dk3 n GLY 41 N 1.73 5.33 3.38 -1.39 0.00 -1.00 -4.45 105.19 108.80 2dk3 n GLY 41 Ca -0.22 -2.01 -0.02 0.00 0.00 0.00 0.00 46.02 43.77 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 1.53 -0.89 0.37 2.61 2.01 -1.25 -3.91 115.64 116.11 2dk3 s THR 42 Ca 0.00 0.03 -0.27 0.00 0.31 0.00 0.00 61.69 61.76 2dk3 s THR 42 Cb 0.00 -0.91 -0.12 0.00 0.01 0.00 0.00 72.50 71.48 2dk3 s THR 42 CO 0.00 0.00 1.28 0.52 -0.69 0.00 0.00 174.62 175.73 2dk3 n VAL 43 N 5.43 2.16 0.00 3.82 0.31 -0.88 -0.76 118.33 128.41 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 0.50 -1.56 0.00 0.00 -0.91 0.00 0.00 33.84 31.86 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 0.16 0.00 -4.24 2.52 5.66 -0.66 0.54 114.28 118.26 2dk3 n THR 44 Ca 0.05 -0.28 -0.15 0.00 -3.05 0.00 0.00 64.05 60.62 2dk3 n THR 44 Cb 0.37 0.93 -0.10 0.00 -1.55 0.00 0.00 70.33 69.98 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 1.03 -0.07 1.09 0.00 -0.99 -4.66 107.32 103.02 2dk3 s GLY 45 Ca 0.00 -1.42 -0.22 0.00 0.00 0.00 0.00 44.72 43.08 2dk3 s GLY 45 CO 0.00 -1.51 0.64 -0.54 0.00 0.00 0.00 173.10 171.69 2dk3 s GLU 46 N -3.47 4.41 -0.64 2.90 2.02 -1.26 -3.75 118.70 118.90 2dk3 s GLU 46 Ca 0.14 0.76 -0.31 0.00 0.02 0.00 0.00 54.97 55.58 2dk3 s GLU 46 Cb 0.01 -3.44 -0.14 0.00 0.10 0.00 0.00 34.13 30.66 2dk3 s GLU 46 CO 0.01 0.11 2.46 -0.11 0.02 0.00 0.00 175.26 177.75 2dk3 n LEU 47 N 3.66 1.46 -4.45 1.80 7.94 -1.24 -4.65 117.00 121.52 2dk3 n LEU 47 Ca -0.03 0.02 -0.34 0.00 -1.11 0.00 0.00 56.01 54.54 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 0.46 -1.02 -0.37 -1.38 -1.11 0.00 0.00 177.39 173.97 2dk3 s HIS 48 N 9.60 2.99 -1.08 1.96 -3.43 0.63 -4.53 115.29 121.43 2dk3 s HIS 48 Ca 1.16 -0.45 -0.00 0.00 -0.80 0.00 0.00 55.06 54.97 2dk3 s HIS 48 Cb -0.79 -1.98 0.00 0.00 -1.43 0.00 0.00 32.58 28.38 2dk3 s HIS 48 CO 0.42 -0.16 0.02 0.09 -2.00 0.00 0.00 174.74 173.11 2dk3 n ASN 49 N 3.81 -3.97 0.00 7.38 4.13 -1.26 -0.24 115.26 125.10 2dk3 n ASN 49 Ca -0.18 0.17 0.00 0.00 1.68 0.00 0.00 54.58 56.25 2dk3 n ASN 49 Cb 0.52 -3.37 0.00 0.00 -1.54 0.00 0.00 39.78 35.39 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 -0.83 0.50 2.75 7.41 0.00 -1.26 -4.43 105.19 109.33 2dk3 n GLY 50 Ca -0.15 -0.82 -0.19 0.00 0.00 0.00 0.00 46.02 44.86 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 -0.13 -0.02 1.61 0.52 0.66 -2.36 118.94 117.22 2dk3 s TRP 51 Ca 0.00 0.25 0.07 0.00 0.02 0.00 0.00 56.10 56.43 2dk3 s TRP 51 Cb 0.00 -0.40 -0.02 0.00 -1.15 0.00 0.00 33.47 31.89 2dk3 s TRP 51 CO 0.00 -0.45 -0.22 -1.50 0.02 0.00 0.00 176.95 174.80 2dk3 s ILE 52 N 2.27 2.40 0.25 2.03 -1.16 -1.23 -0.27 121.20 125.50 2dk3 s ILE 52 Ca 0.04 -1.02 -0.03 0.00 -0.51 0.00 0.00 60.65 59.14 2dk3 s ILE 52 Cb -0.14 -1.88 -0.05 0.00 0.61 0.00 0.00 42.46 41.00 2dk3 s ILE 52 CO -0.09 0.56 0.48 -1.81 -2.81 0.00 0.00 174.94 171.27 2dk3 s ASP 53 N -0.73 6.42 -0.13 4.50 1.11 -1.26 -1.61 116.67 124.97 2dk3 s ASP 53 Ca 0.11 0.58 -0.05 0.00 0.18 0.00 0.00 52.55 53.37 2dk3 s ASP 53 Cb -0.10 -2.09 0.06 0.00 1.07 0.00 0.00 42.92 41.86 2dk3 s ASP 53 CO -0.00 -0.13 0.28 0.54 1.18 0.00 0.00 175.17 177.03 2dk3 s VAL 54 N -1.99 -0.36 -0.86 -1.27 0.11 -0.99 -1.66 120.40 113.38 2dk3 s VAL 54 Ca 0.42 0.25 -0.19 0.00 -2.93 0.00 0.00 61.98 59.52 2dk3 s VAL 54 Cb -0.11 -0.45 0.13 0.00 -1.53 0.00 0.00 36.38 34.42 2dk3 s VAL 54 CO 0.29 0.10 1.03 -0.89 -3.33 0.00 0.00 175.10 172.31 2dk3 s THR 55 N 2.20 4.79 1.10 5.04 2.01 0.07 -3.22 115.64 127.63 2dk3 s THR 55 Ca -0.01 -1.49 -0.12 0.00 0.31 0.00 0.00 61.69 60.38 2dk3 s THR 55 Cb -0.12 -4.71 0.24 0.00 0.01 0.00 0.00 72.50 67.92 2dk3 s THR 55 CO -0.09 -1.41 0.99 0.79 -0.69 0.00 0.00 174.62 174.21 2dk3 n TRP 56 N 6.37 -0.69 0.00 4.92 7.02 0.27 -3.88 117.44 131.45 2dk3 n TRP 56 Ca 0.17 0.02 -0.11 0.00 -1.02 0.00 0.00 57.50 56.56 2dk3 n TRP 56 Cb 0.48 -1.78 -0.14 0.00 -2.42 0.00 0.00 31.31 27.45 2dk3 n TRP 56 CO 0.00 0.00 0.00 -0.44 -2.02 0.00 0.00 177.69 175.23 2dk3 h ASP 57 N -2.43 0.10 0.23 -0.99 3.32 -1.87 -3.38 116.42 111.40 2dk3 h ASP 57 Ca -0.56 -0.18 -0.35 0.00 0.02 0.00 0.00 57.03 55.96 2dk3 h ASP 57 Cb 1.32 -0.03 -0.01 0.00 0.22 0.00 0.00 39.33 40.82 2dk3 h ASP 57 CO 0.46 1.16 -1.83 0.00 -1.72 0.00 0.00 179.24 177.31 2dk3 h ALA 58 N 0.83 0.37 -3.00 3.45 0.00 -1.90 -3.48 119.26 115.52 2dk3 h ALA 58 Ca -0.26 -1.29 0.00 0.00 0.00 0.00 0.00 54.91 53.36 2dk3 h ALA 58 Cb 1.99 0.55 0.00 0.00 0.00 0.00 0.00 17.79 20.33 2dk3 h ALA 58 CO 0.10 1.23 0.00 0.41 0.00 0.00 0.00 179.25 180.99 2dk3 n GLY 59 N 1.86 2.91 0.00 0.00 0.00 -1.26 -4.72 105.19 103.99 2dk3 n GLY 59 Ca -0.26 -1.84 0.00 0.00 0.00 0.00 0.00 46.02 43.92 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 0.74 3.16 -0.02 0.00 -1.26 -4.53 105.19 108.27 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 -0.42 -0.13 -0.04 1.61 1.04 -1.26 -0.57 113.70 113.94 2dk3 s SER 61 Ca 0.00 0.09 -0.29 0.00 0.48 0.00 0.00 55.95 56.23 2dk3 s SER 61 Cb 0.00 0.33 0.10 0.00 0.10 0.00 0.00 66.02 66.55 2dk3 s SER 61 CO 0.00 -0.32 0.87 0.20 0.98 0.00 0.00 173.24 174.98 2dk3 s ASN 62 N -0.93 -0.42 0.10 7.02 0.01 -1.20 -4.94 114.94 114.58 2dk3 s ASN 62 Ca -0.10 0.20 -0.20 0.00 -0.71 0.00 0.00 52.86 52.04 2dk3 s ASN 62 Cb -0.05 0.40 -0.07 0.00 0.41 0.00 0.00 41.25 41.94 2dk3 s ASN 62 CO 0.02 -0.57 0.61 -0.55 -1.51 0.00 0.00 177.10 175.10 2dk3 s SER 63 N -1.96 7.11 -0.00 -1.22 0.15 -1.26 -2.35 113.70 114.16 2dk3 s SER 63 Ca 0.01 1.32 0.06 0.00 0.70 0.00 0.00 55.95 58.04 2dk3 s SER 63 Cb -0.01 -2.38 -0.02 0.00 -1.71 0.00 0.00 66.02 61.90 2dk3 s SER 63 CO -0.04 0.25 -0.19 -0.31 1.20 0.00 0.00 173.24 174.14 2dk3 s TYR 64 N -1.15 1.74 -0.17 3.44 2.02 -0.64 -4.93 117.35 117.66 2dk3 s TYR 64 Ca 0.31 -0.34 -0.30 0.00 -0.37 0.00 0.00 57.07 56.37 2dk3 s TYR 64 Cb -0.20 -1.11 -0.07 0.00 -0.40 0.00 0.00 41.96 40.18 2dk3 s TYR 64 CO 0.20 -0.01 2.13 0.54 -1.57 0.00 0.00 175.55 176.85 2dk3 n ARG 65 N 2.47 2.06 -1.15 -0.62 1.74 -1.26 -3.48 116.66 116.41 2dk3 n ARG 65 Ca -0.15 0.64 -0.01 0.00 -0.77 0.00 0.00 57.85 57.55 2dk3 n ARG 65 Cb 0.53 -3.02 0.13 0.00 -1.02 0.00 0.00 32.46 29.08 2dk3 n ARG 65 CO 0.00 0.00 0.00 -1.33 -1.52 0.00 0.00 177.63 174.78 2dk3 n MET 66 N 8.20 1.82 0.00 5.56 2.81 -0.99 -0.12 117.12 134.40 2dk3 n MET 66 Ca 0.29 -3.33 0.00 0.00 -1.81 0.00 0.00 57.70 52.85 2dk3 n MET 66 Cb 0.39 -1.54 0.00 0.00 -0.71 0.00 0.00 33.22 31.37 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 -0.78 1.04 0.40 3.03 0.00 -1.02 -4.84 105.19 103.01 2dk3 n GLY 67 Ca 0.22 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 46.19 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 -0.09 -0.27 4.61 0.00 -1.74 -0.12 119.26 121.65 2dk3 h ALA 68 Ca 0.00 0.22 -0.07 0.00 0.00 0.00 0.00 54.91 55.06 2dk3 h ALA 68 Cb 0.00 1.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.87 2dk3 h ALA 68 CO 0.00 -0.75 -0.03 0.39 0.00 0.00 0.00 179.25 178.87 2dk3 n GLU 69 N -5.40 2.34 -2.15 0.00 1.02 -1.26 -4.93 120.64 110.26 2dk3 n GLU 69 Ca 0.07 -2.94 -0.06 0.00 -0.02 0.00 0.00 57.16 54.21 2dk3 n GLU 69 Cb 0.35 -1.80 -0.00 0.00 -0.02 0.00 0.00 31.44 29.97 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 -0.84 0.14 2.97 0.62 0.00 -0.06 -5.04 105.19 102.98 2dk3 n GLY 70 Ca 0.25 -0.62 -0.25 0.00 0.00 0.00 0.00 46.02 45.40 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 -4.36 1.58 -0.50 1.61 -0.14 -1.26 -4.91 119.74 111.76 2dk3 s LYS 71 Ca 0.01 -0.33 -0.16 0.00 -1.36 0.00 0.00 55.97 54.13 2dk3 s LYS 71 Cb -0.00 -1.45 0.09 0.00 -1.68 0.00 0.00 37.83 34.78 2dk3 s LYS 71 CO 0.01 -0.11 0.47 -0.06 -0.76 0.00 0.00 175.35 174.91 2dk3 s PHE 72 N 1.12 3.21 0.03 3.18 0.08 -1.25 -2.45 117.98 121.90 2dk3 s PHE 72 Ca -0.06 -0.98 0.00 0.00 0.12 0.00 0.00 56.93 56.01 2dk3 s PHE 72 Cb -0.14 -3.44 -0.26 0.00 -0.57 0.00 0.00 43.02 38.61 2dk3 s PHE 72 CO -0.02 -0.92 0.94 -0.44 -0.10 0.00 0.00 175.22 174.68 2dk3 h ASP 73 N 8.85 0.28 -1.72 1.36 5.19 -0.76 -2.97 116.42 126.65 2dk3 h ASP 73 Ca -0.29 -0.38 -0.51 0.00 -0.62 0.00 0.00 57.03 55.24 2dk3 h ASP 73 Cb 1.10 -0.09 -0.05 0.00 0.18 0.00 0.00 39.33 40.48 2dk3 h ASP 73 CO 0.95 1.31 -0.44 -0.76 -3.12 0.00 0.00 179.24 177.17 2dk3 s LEU 74 N -6.85 3.43 0.34 1.55 1.43 -1.26 0.13 118.68 117.46 2dk3 s LEU 74 Ca -0.06 -0.67 -0.18 0.00 -1.03 0.00 0.00 54.13 52.19 2dk3 s LEU 74 Cb 0.08 -2.02 0.04 0.00 0.03 0.00 0.00 46.19 44.32 2dk3 s LEU 74 CO 0.85 -0.46 0.75 -1.59 0.23 0.00 0.00 176.35 176.13 2dk3 s LYS 75 N -4.01 2.04 0.32 1.70 -2.85 0.11 -4.62 119.74 112.43 2dk3 s LYS 75 Ca 0.43 -1.26 -0.29 0.00 -1.00 0.00 0.00 55.97 53.85 2dk3 s LYS 75 Cb -0.04 0.61 -0.10 0.00 -2.06 0.00 0.00 37.83 36.25 2dk3 s LYS 75 CO 0.26 -0.94 1.20 -0.51 0.10 0.00 0.00 175.35 175.45 2dk3 s LEU 76 N -3.01 4.45 0.68 2.77 1.43 -1.26 -0.25 118.68 123.49 2dk3 s LEU 76 Ca 0.14 2.46 -0.15 0.00 -1.03 0.00 0.00 54.13 55.55 2dk3 s LEU 76 Cb -0.05 -3.69 0.01 0.00 0.03 0.00 0.00 46.19 42.49 2dk3 s LEU 76 CO 0.10 -0.38 1.15 0.00 0.23 0.00 0.00 176.35 177.45 2dk3 s ALA 77 N -1.19 2.34 -0.90 4.21 0.00 -1.22 -4.48 121.76 120.53 2dk3 s ALA 77 Ca 0.48 0.69 -0.25 0.00 0.00 0.00 0.00 51.96 52.88 2dk3 s ALA 77 Cb -0.35 -3.38 -0.05 0.00 0.00 0.00 0.00 23.12 19.34 2dk3 s ALA 77 CO 0.46 -1.48 1.95 -1.25 0.00 0.00 0.00 175.76 175.44 2dk3 s PRO 78 N -3.98 2.55 0.00 0.00 0.04 -1.26 -2.50 135.00 129.85 2dk3 s PRO 78 Ca 0.70 -0.27 0.00 0.00 0.04 0.00 0.00 61.00 61.48 2dk3 s PRO 78 Cb -0.24 -5.05 0.00 0.00 0.04 0.00 0.00 34.50 29.25 2dk3 s PRO 78 CO 0.42 -3.37 0.00 0.41 0.04 0.00 0.00 177.00 174.50 2dk3 n GLY 79 N 6.83 1.96 3.27 0.56 0.00 -1.26 -5.13 105.19 111.41 2dk3 n GLY 79 Ca 0.40 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 46.09 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 2.72 -0.55 1.61 6.14 -1.04 -5.08 117.35 119.16 2dk3 s TYR 80 Ca 0.00 -0.99 0.04 0.00 0.64 0.00 0.00 57.07 56.76 2dk3 s TYR 80 Cb 0.00 -1.83 0.14 0.00 0.42 0.00 0.00 41.96 40.69 2dk3 s TYR 80 CO 0.00 -0.42 0.30 -1.54 0.64 0.00 0.00 175.55 174.53 2dk3 s SER 81 N 0.60 4.36 0.30 4.32 1.04 -1.26 -4.84 113.70 118.21 2dk3 s SER 81 Ca -0.10 -3.15 0.00 0.00 0.48 0.00 0.00 55.95 53.18 2dk3 s SER 81 Cb -0.16 -1.60 0.00 0.00 0.10 0.00 0.00 66.02 64.36 2dk3 s SER 81 CO 0.03 -0.20 0.00 0.61 0.98 0.00 0.00 173.24 174.66 2dk3 n GLY 82 N 2.91 -0.91 0.25 7.32 0.00 -1.26 -4.21 105.19 109.30 2dk3 n GLY 82 Ca 0.08 -0.62 -0.10 0.00 0.00 0.00 0.00 46.02 45.38 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 0.00 0.76 -1.45 1.61 0.13 -1.98 -3.46 132.00 127.61 2dk3 h PRO 83 Ca 0.01 -0.40 0.12 0.00 -0.87 0.00 0.00 66.00 64.87 2dk3 h PRO 83 Cb 0.53 0.01 -0.27 0.00 0.13 0.00 0.00 31.00 31.41 2dk3 h PRO 83 CO 0.00 1.02 0.35 0.45 -0.23 0.00 0.00 178.00 179.60 2dk3 s SER 84 N -6.85 -0.52 0.11 1.44 0.15 -1.26 -5.14 113.70 101.63 2dk3 s SER 84 Ca -0.09 0.81 -0.36 0.00 0.70 0.00 0.00 55.95 57.02 2dk3 s SER 84 Cb 0.12 1.29 -0.17 0.00 -1.71 0.00 0.00 66.02 65.55 2dk3 s SER 84 CO 0.85 -0.13 1.26 -0.24 1.20 0.00 0.00 173.24 176.19 2dk3 n SER 85 N 3.92 1.42 0.00 5.45 2.88 -1.26 -5.18 113.62 120.86 2dk3 n SER 85 Ca -0.17 1.13 0.00 0.00 -1.33 0.00 0.00 58.87 58.50 2dk3 n SER 85 Cb 0.57 -1.18 0.00 0.00 -0.75 0.00 0.00 64.21 62.85 2dk3 n SER 85 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42