#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smg n SER 2 N 0.00 0.00 -1.73 0.00 7.64 -1.26 -4.98 113.62 113.29 1smg n SER 2 Ca 0.00 0.00 -0.03 0.00 1.01 0.00 0.00 58.87 59.85 1smg n SER 2 Cb 0.00 0.05 0.01 0.00 -1.01 0.00 0.00 64.21 63.26 1smg n SER 2 CO 0.00 0.00 0.00 1.15 -3.01 0.00 0.00 175.04 173.18 1smg n MET 3 N -1.30 0.55 -1.68 1.43 3.85 -1.26 -5.13 117.12 113.58 1smg n MET 3 Ca 0.00 -1.49 0.00 0.00 -1.00 0.00 0.00 57.70 55.21 1smg n MET 3 Cb 0.00 0.18 0.00 0.00 -1.05 0.00 0.00 33.22 32.35 1smg n MET 3 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 175.97 176.22 1smg n THR 4 N -0.40 -4.68 0.23 3.17 -2.24 -1.26 -3.83 114.28 105.27 1smg n THR 4 Ca -0.16 2.19 0.10 0.00 -2.27 0.00 0.00 64.05 63.91 1smg n THR 4 Cb 0.84 -3.15 0.53 0.00 -2.10 0.00 0.00 70.33 66.44 1smg n THR 4 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1smg h ASP 5 N 1.24 0.00 -0.52 3.42 5.19 -2.00 -2.69 116.42 121.06 1smg h ASP 5 Ca 0.00 0.00 0.03 0.00 -0.62 0.00 0.00 57.03 56.44 1smg h ASP 5 Cb 0.32 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 39.81 1smg h ASP 5 CO 0.00 0.22 0.34 1.56 -3.12 0.00 0.00 179.24 178.25 1smg h GLN 6 N 0.00 0.59 0.00 3.56 4.20 -2.00 -0.80 115.11 120.66 1smg h GLN 6 Ca -0.00 -0.04 -0.17 0.00 0.06 0.00 0.00 58.65 58.50 1smg h GLN 6 Cb 0.62 -0.13 -0.02 0.00 0.30 0.00 0.00 27.48 28.24 1smg h GLN 6 CO 0.03 0.39 -0.81 1.96 -0.67 0.00 0.00 178.83 179.73 1smg h GLN 7 N 0.61 0.00 -0.09 1.46 1.08 -1.58 -1.54 115.11 115.04 1smg h GLN 7 Ca 0.21 0.00 -0.14 0.00 -1.45 0.00 0.00 58.65 57.27 1smg h GLN 7 Cb 0.07 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.49 1smg h GLN 7 CO -0.05 0.81 -0.54 0.00 -0.95 0.00 0.00 178.83 178.10 1smg h ALA 8 N 1.19 0.90 0.00 3.87 0.00 -1.17 -2.39 119.26 121.66 1smg h ALA 8 Ca -0.01 -0.50 -0.05 0.00 0.00 0.00 0.00 54.91 54.35 1smg h ALA 8 Cb 1.54 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 19.23 1smg h ALA 8 CO 0.11 0.69 -0.47 1.49 0.00 0.00 0.00 179.25 181.07 1smg h GLU 9 N 0.21 0.00 -0.46 0.00 4.22 -1.28 -2.71 114.58 114.56 1smg h GLU 9 Ca 0.00 0.00 0.09 0.00 0.08 0.00 0.00 59.36 59.54 1smg h GLU 9 Cb 1.03 0.00 -0.10 0.00 0.50 0.00 0.00 28.75 30.18 1smg h GLU 9 CO 0.09 0.31 -0.21 0.00 -2.18 0.00 0.00 179.01 177.02 1smg h ALA 10 N -0.79 0.12 0.00 2.92 0.00 -1.40 0.34 119.26 120.46 1smg h ALA 10 Ca -0.07 0.16 -0.05 0.00 0.00 0.00 0.00 54.91 54.95 1smg h ALA 10 Cb 0.59 0.52 -0.01 0.00 0.00 0.00 0.00 17.79 18.89 1smg h ALA 10 CO -0.04 -0.56 -0.24 -0.09 0.00 0.00 0.00 179.25 178.32 1smg h ARG 11 N -0.12 0.00 -0.40 0.00 2.43 -1.61 -2.27 114.38 112.42 1smg h ARG 11 Ca 0.22 0.00 -0.06 0.00 -0.81 0.00 0.00 59.98 59.32 1smg h ARG 11 Cb 0.45 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 29.98 1smg h ARG 11 CO -0.53 0.24 -0.02 0.00 -1.51 0.00 0.00 179.97 178.15 1smg h ALA 12 N 1.76 1.23 0.00 2.80 0.00 -0.02 -2.42 119.26 122.62 1smg h ALA 12 Ca -0.00 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.67 1smg h ALA 12 Cb 0.63 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.25 1smg h ALA 12 CO 0.03 0.51 -0.68 0.35 0.00 0.00 0.00 179.25 179.45 1smg h PHE 13 N 0.60 0.00 -3.24 0.00 3.57 -0.98 -3.46 116.94 113.44 1smg h PHE 13 Ca 0.12 0.00 -0.57 0.00 3.53 0.00 0.00 57.97 61.05 1smg h PHE 13 Cb 0.40 0.00 -0.04 0.00 2.79 0.00 0.00 35.95 39.10 1smg h PHE 13 CO 0.02 0.00 -0.12 -0.51 -2.23 0.00 0.00 178.31 175.47 1smg s LEU 14 N -5.14 4.37 0.23 0.59 1.43 -0.89 -5.08 118.68 114.20 1smg s LEU 14 Ca 0.03 1.03 0.02 0.00 -1.03 0.00 0.00 54.13 54.18 1smg s LEU 14 Cb 0.10 -3.11 -0.04 0.00 0.03 0.00 0.00 46.19 43.17 1smg s LEU 14 CO 0.74 0.16 0.39 -0.44 0.23 0.00 0.00 176.35 177.43 1smg s SER 15 N -1.60 6.34 0.34 2.29 0.01 -1.26 -4.86 113.70 114.96 1smg s SER 15 Ca 0.35 0.28 0.06 0.00 1.31 0.00 0.00 55.95 57.95 1smg s SER 15 Cb -0.15 -1.96 0.72 0.00 0.21 0.00 0.00 66.02 64.84 1smg s SER 15 CO 0.18 -0.08 1.90 -0.33 0.41 0.00 0.00 173.24 175.32 1smg h GLU 16 N 1.56 0.78 -0.20 12.44 5.08 -1.98 0.39 114.58 132.65 1smg h GLU 16 Ca -0.49 -0.05 -0.11 0.00 -1.00 0.00 0.00 59.36 57.71 1smg h GLU 16 Cb 1.21 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 30.27 1smg h GLU 16 CO 0.65 0.51 -0.36 0.93 -1.00 0.00 0.00 179.01 179.74 1smg h GLU 17 N 0.80 0.43 0.00 2.33 3.07 -2.00 -2.14 114.58 117.07 1smg h GLU 17 Ca 0.40 -0.20 -0.02 0.00 -0.50 0.00 0.00 59.36 59.04 1smg h GLU 17 Cb 0.46 -0.01 -0.00 0.00 -0.84 0.00 0.00 28.75 28.36 1smg h GLU 17 CO -0.17 0.74 -0.11 0.52 -1.40 0.00 0.00 179.01 178.59 1smg h MET 18 N 0.37 0.00 0.00 2.33 2.86 -1.37 -3.04 114.93 116.08 1smg h MET 18 Ca 0.04 0.00 -0.11 0.00 -2.06 0.00 0.00 59.70 57.57 1smg h MET 18 Cb 0.81 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.45 1smg h MET 18 CO 0.07 0.11 -0.89 0.82 1.06 0.00 0.00 176.91 178.07 1smg h ILE 19 N 0.00 0.58 0.00 -1.22 2.04 -0.73 -3.14 117.51 115.04 1smg h ILE 19 Ca -0.00 -1.93 -0.08 0.00 1.00 0.00 0.00 64.86 63.85 1smg h ILE 19 Cb 0.86 2.15 -0.01 0.00 -0.74 0.00 0.00 36.82 39.07 1smg h ILE 19 CO 0.01 0.33 -0.38 0.00 0.00 0.00 0.00 178.15 178.11 1smg h ALA 20 N 1.55 1.22 0.03 1.87 0.00 -1.27 -1.87 119.26 120.78 1smg h ALA 20 Ca -0.07 -0.35 -0.00 0.00 0.00 0.00 0.00 54.91 54.50 1smg h ALA 20 Cb 1.40 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.13 1smg h ALA 20 CO 0.05 0.47 -0.01 1.49 0.00 0.00 0.00 179.25 181.25 1smg h GLU 21 N 0.00 -0.03 -0.61 0.00 4.57 -1.60 -3.24 114.58 113.67 1smg h GLU 21 Ca -0.00 0.00 0.11 0.00 -1.18 0.00 0.00 59.36 58.29 1smg h GLU 21 Cb 0.74 0.01 -0.04 0.00 -0.16 0.00 0.00 28.75 29.30 1smg h GLU 21 CO 0.05 0.64 0.41 0.74 -1.18 0.00 0.00 179.01 179.67 1smg h PHE 22 N -0.94 0.39 -0.53 0.92 0.04 -1.51 0.29 116.94 115.60 1smg h PHE 22 Ca -0.00 0.01 -0.01 0.00 2.80 0.00 0.00 57.97 60.77 1smg h PHE 22 Cb 0.69 -0.13 -0.03 0.00 2.20 0.00 0.00 35.95 38.68 1smg h PHE 22 CO 0.18 0.18 0.31 -0.22 -0.60 0.00 0.00 178.31 178.15 1smg h LYS 23 N 0.36 0.71 -0.67 1.51 1.63 -1.39 -1.98 116.57 116.74 1smg h LYS 23 Ca 0.29 -0.06 0.05 0.00 -0.85 0.00 0.00 60.65 60.07 1smg h LYS 23 Cb 0.64 -0.15 -0.05 0.00 -0.60 0.00 0.00 32.23 32.07 1smg h LYS 23 CO -0.08 0.51 0.39 0.00 -3.45 0.00 0.00 179.45 176.83 1smg h ALA 24 N 1.61 0.89 -0.17 5.00 0.00 -0.96 -1.72 119.26 123.91 1smg h ALA 24 Ca 0.19 0.00 -0.14 0.00 0.00 0.00 0.00 54.91 54.96 1smg h ALA 24 Cb -0.01 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 1smg h ALA 24 CO -0.03 0.11 -0.50 0.00 0.00 0.00 0.00 179.25 178.82 1smg h ALA 25 N 1.32 0.82 0.12 0.00 0.00 -1.43 -2.94 119.26 117.16 1smg h ALA 25 Ca 0.29 -0.49 -0.00 0.00 0.00 0.00 0.00 54.91 54.71 1smg h ALA 25 Cb 0.12 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1smg h ALA 25 CO -0.15 0.67 -0.20 0.35 0.00 0.00 0.00 179.25 179.93 1smg h PHE 26 N 0.36 -0.56 0.00 0.00 3.57 -0.62 0.82 116.94 120.51 1smg h PHE 26 Ca 0.02 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.52 1smg h PHE 26 Cb 1.01 0.23 0.00 0.00 2.79 0.00 0.00 35.95 39.98 1smg h PHE 26 CO 0.03 -0.24 0.15 -0.44 -2.23 0.00 0.00 178.31 175.58 1smg h ASP 27 N -0.34 0.00 -0.11 0.41 5.19 -1.56 -1.42 116.42 118.60 1smg h ASP 27 Ca -0.01 0.00 -0.03 0.00 -0.62 0.00 0.00 57.03 56.37 1smg h ASP 27 Cb 0.31 0.00 -0.00 0.00 0.18 0.00 0.00 39.33 39.82 1smg h ASP 27 CO -0.07 0.00 -0.05 -0.03 -3.12 0.00 0.00 179.24 175.97 1smg h MET 28 N 0.00 0.22 -0.63 3.56 4.05 -0.65 -3.04 114.93 118.44 1smg h MET 28 Ca 0.00 -0.10 0.00 0.00 -0.28 0.00 0.00 59.70 59.32 1smg h MET 28 Cb 0.30 -0.01 0.00 0.00 -0.80 0.00 0.00 31.60 31.10 1smg h MET 28 CO 0.00 0.57 0.00 1.19 0.23 0.00 0.00 176.91 178.90 1smg n PHE 29 N -4.72 1.87 -1.02 1.39 3.72 -0.59 -4.52 117.46 113.59 1smg n PHE 29 Ca -0.06 -0.65 -0.17 0.00 -0.05 0.00 0.00 57.45 56.52 1smg n PHE 29 Cb 0.27 -0.47 -0.02 0.00 -0.94 0.00 0.00 39.48 38.33 1smg n PHE 29 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 176.76 176.31 1smg n ASP 30 N 0.56 6.21 0.30 4.37 5.75 -0.88 -4.54 116.55 128.31 1smg n ASP 30 Ca 0.25 -2.96 0.17 0.00 -0.01 0.00 0.00 54.79 52.23 1smg n ASP 30 Cb 1.10 -1.15 0.85 0.00 -1.03 0.00 0.00 41.12 40.89 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1smg h ALA 31 N 2.00 1.42 0.05 2.12 0.00 -1.84 -1.29 119.26 121.71 1smg h ALA 31 Ca 0.27 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.18 1smg h ALA 31 Cb 0.93 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.73 1smg h ALA 31 CO 0.64 -0.33 -0.02 0.22 0.00 0.00 0.00 179.25 179.76 1smg h ASP 32 N 0.00 -0.05 0.00 0.00 1.82 -1.84 -3.48 116.42 112.87 1smg h ASP 32 Ca 0.03 -0.61 0.00 0.00 -0.39 0.00 0.00 57.03 56.06 1smg h ASP 32 Cb 0.64 0.01 0.00 0.00 0.68 0.00 0.00 39.33 40.66 1smg h ASP 32 CO -0.00 0.64 0.00 0.61 -1.61 0.00 0.00 179.24 178.88 1smg n GLY 33 N 0.92 0.78 1.72 -0.78 0.00 -0.49 -4.93 105.19 102.42 1smg n GLY 33 Ca -0.08 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.00 1smg n GLY 33 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1smg n GLY 34 N -2.43 2.79 2.23 -0.02 0.00 -1.26 -4.87 105.19 101.63 1smg n GLY 34 Ca 0.00 -0.83 -0.10 0.00 0.00 0.00 0.00 46.02 45.09 1smg n GLY 34 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1smg n GLY 35 N 0.64 0.41 3.64 -0.02 0.00 -1.26 -4.98 105.19 103.62 1smg n GLY 35 Ca 0.25 -0.50 -0.08 0.00 0.00 0.00 0.00 46.02 45.70 1smg n GLY 35 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1smg s ASP 36 N -2.67 -0.63 0.10 1.61 -4.77 -1.26 -4.17 116.67 104.88 1smg s ASP 36 Ca 0.00 1.10 0.06 0.00 -3.30 0.00 0.00 52.55 50.42 1smg s ASP 36 Cb 0.00 1.19 -0.04 0.00 -1.09 0.00 0.00 42.92 42.98 1smg s ASP 36 CO 0.00 -0.18 -0.08 -0.51 0.70 0.00 0.00 175.17 175.10 1smg s ILE 37 N 0.90 3.52 0.44 2.11 -1.16 -0.26 -4.66 121.20 122.09 1smg s ILE 37 Ca -0.04 -1.19 -0.26 0.00 -0.51 0.00 0.00 60.65 58.65 1smg s ILE 37 Cb -0.05 -2.65 -0.09 0.00 0.61 0.00 0.00 42.46 40.29 1smg s ILE 37 CO -0.11 0.12 1.44 -0.44 -2.81 0.00 0.00 174.94 173.14 1smg s SER 38 N -2.21 5.92 0.59 4.50 0.01 -1.26 -2.34 113.70 118.91 1smg s SER 38 Ca 0.22 2.95 0.36 0.00 1.31 0.00 0.00 55.95 60.80 1smg s SER 38 Cb -0.11 -2.66 1.75 0.00 0.21 0.00 0.00 66.02 65.21 1smg s SER 38 CO 0.15 -1.15 2.14 0.71 0.41 0.00 0.00 173.24 175.49 1smg h THR 39 N 2.39 0.11 -0.23 1.44 1.35 -1.93 -2.02 112.91 114.01 1smg h THR 39 Ca -0.51 -0.35 0.07 0.00 -0.55 0.00 0.00 66.41 65.07 1smg h THR 39 Cb 1.26 1.31 -0.01 0.00 -1.73 0.00 0.00 68.15 68.98 1smg h THR 39 CO 0.61 0.03 0.28 0.07 -0.25 0.00 0.00 175.52 176.26 1smg h LYS 40 N 0.00 0.00 0.00 4.72 2.10 -1.96 0.18 116.57 121.61 1smg h LYS 40 Ca -0.00 0.00 -0.24 0.00 -2.00 0.00 0.00 60.65 58.41 1smg h LYS 40 Cb 0.31 0.00 -0.04 0.00 -0.90 0.00 0.00 32.23 31.60 1smg h LYS 40 CO 0.00 0.00 -1.53 0.00 -2.00 0.00 0.00 179.45 175.92 1smg h ALA 41 N 1.67 0.71 -1.04 0.07 0.00 -1.73 -3.34 119.26 115.60 1smg h ALA 41 Ca 0.11 -1.19 0.30 0.00 0.00 0.00 0.00 54.91 54.13 1smg h ALA 41 Cb 0.66 0.36 -0.04 0.00 0.00 0.00 0.00 17.79 18.78 1smg h ALA 41 CO -0.00 1.31 1.04 -0.07 0.00 0.00 0.00 179.25 181.53 1smg h LEU 42 N 0.00 0.00 0.21 0.00 -0.00 -0.68 0.33 115.31 115.17 1smg h LEU 42 Ca -0.22 0.00 -0.01 0.00 -0.00 0.00 0.00 57.88 57.65 1smg h LEU 42 Cb 1.83 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 42.49 1smg h LEU 42 CO 0.07 0.00 -0.10 1.23 -0.00 0.00 0.00 178.44 179.64 1smg h GLY 43 N 0.00 -0.30 0.93 0.83 0.00 -1.68 -1.90 103.07 100.96 1smg h GLY 43 Ca 0.50 0.11 -0.10 0.00 0.00 0.00 0.00 47.33 47.84 1smg h GLY 43 CO -0.01 -0.11 -0.18 -0.84 0.00 0.00 0.00 176.54 175.40 1smg h THR 44 N -0.46 1.30 -0.34 4.70 2.02 -0.65 -3.14 112.91 116.34 1smg h THR 44 Ca -0.03 -1.30 0.07 0.00 0.77 0.00 0.00 66.41 65.92 1smg h THR 44 Cb 0.35 1.49 -0.08 0.00 -1.74 0.00 0.00 68.15 68.16 1smg h THR 44 CO 0.05 0.42 -0.28 0.58 0.37 0.00 0.00 175.52 176.65 1smg h VAL 45 N 0.41 0.30 -0.21 3.16 2.07 -1.29 -1.78 116.25 118.91 1smg h VAL 45 Ca 0.06 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.64 1smg h VAL 45 Cb 0.72 0.30 -0.07 0.00 -1.52 0.00 0.00 31.29 30.72 1smg h VAL 45 CO 0.05 0.00 -0.38 0.24 0.02 0.00 0.00 177.57 177.50 1smg h MET 46 N -0.24 -0.39 -1.10 1.57 2.86 -1.32 0.17 114.93 116.47 1smg h MET 46 Ca 0.16 0.03 0.32 0.00 -2.06 0.00 0.00 59.70 58.15 1smg h MET 46 Cb 0.51 0.09 -0.12 0.00 0.06 0.00 0.00 31.60 32.14 1smg h MET 46 CO -0.48 -0.26 0.68 0.00 1.06 0.00 0.00 176.91 177.92 1smg h ARG 47 N -0.40 0.31 -0.22 1.72 3.08 -0.92 0.57 114.38 118.52 1smg h ARG 47 Ca 0.11 -0.02 -0.18 0.00 0.07 0.00 0.00 59.98 59.95 1smg h ARG 47 Cb 0.58 -0.07 -0.00 0.00 0.08 0.00 0.00 29.97 30.56 1smg h ARG 47 CO -0.43 0.20 -0.60 0.52 -1.07 0.00 0.00 179.97 178.59 1smg h MET 48 N 0.32 0.72 0.00 0.04 2.86 -0.21 -2.86 114.93 115.80 1smg h MET 48 Ca 0.69 -0.48 -0.02 0.00 -2.06 0.00 0.00 59.70 57.83 1smg h MET 48 Cb 1.79 0.07 -0.00 0.00 0.06 0.00 0.00 31.60 33.51 1smg h MET 48 CO -0.42 1.10 -0.10 -0.07 1.06 0.00 0.00 176.91 178.49 1smg h LEU 49 N 0.54 0.00 0.00 1.22 3.38 0.13 -3.46 115.31 117.12 1smg h LEU 49 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1smg h LEU 49 Cb 1.18 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.93 1smg h LEU 49 CO 0.12 0.10 0.00 0.61 0.09 0.00 0.00 178.44 179.36 1smg n GLY 50 N -0.23 1.31 3.69 0.83 0.00 -0.32 -5.09 105.19 105.38 1smg n GLY 50 Ca -0.01 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.63 1smg n GLY 50 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1smg s GLN 51 N -0.13 4.26 -0.54 1.61 1.11 -0.98 -4.94 119.66 120.05 1smg s GLN 51 Ca 0.00 0.45 0.06 0.00 0.01 0.00 0.00 55.36 55.89 1smg s GLN 51 Cb 0.00 -3.50 0.23 0.00 -1.01 0.00 0.00 33.01 28.73 1smg s GLN 51 CO 0.00 -0.01 0.60 0.09 0.01 0.00 0.00 175.29 175.97 1smg n ASN 52 N 4.28 2.02 -4.05 5.90 3.02 -1.26 -2.30 115.26 122.88 1smg n ASN 52 Ca -0.05 -3.05 -0.30 0.00 -0.03 0.00 0.00 54.58 51.14 1smg n ASN 52 Cb 0.51 -0.66 0.20 0.00 -0.61 0.00 0.00 39.78 39.22 1smg n ASN 52 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1smg s PRO 53 N -1.65 0.21 -0.03 3.52 0.04 -1.26 -5.01 135.00 130.82 1smg s PRO 53 Ca 0.36 -0.35 -0.27 0.00 0.04 0.00 0.00 61.00 60.78 1smg s PRO 53 Cb 0.12 -1.79 -0.03 0.00 0.04 0.00 0.00 34.50 32.84 1smg s PRO 53 CO -0.08 -2.71 0.86 0.95 0.04 0.00 0.00 177.00 176.05 1smg s THR 54 N -3.71 4.94 0.35 1.26 -4.23 -1.26 -4.92 115.64 108.06 1smg s THR 54 Ca 0.74 1.79 0.11 0.00 -1.18 0.00 0.00 61.69 63.15 1smg s THR 54 Cb -0.05 -4.20 0.33 0.00 1.34 0.00 0.00 72.50 69.93 1smg s THR 54 CO 0.54 0.21 1.79 0.11 -0.54 0.00 0.00 174.62 176.72 1smg h LYS 55 N 6.74 0.59 -0.16 3.99 1.57 -1.98 -0.55 116.57 126.77 1smg h LYS 55 Ca -0.41 -0.04 0.05 0.00 -1.87 0.00 0.00 60.65 58.38 1smg h LYS 55 Cb 1.21 -0.13 -0.07 0.00 0.08 0.00 0.00 32.23 33.32 1smg h LYS 55 CO 0.75 0.39 -0.33 0.93 -0.57 0.00 0.00 179.45 180.63 1smg h GLU 56 N 0.61 -0.37 0.00 3.15 4.39 -2.02 0.18 114.58 120.52 1smg h GLU 56 Ca 0.57 0.03 -0.02 0.00 0.34 0.00 0.00 59.36 60.27 1smg h GLU 56 Cb 1.09 0.08 -0.00 0.00 -0.10 0.00 0.00 28.75 29.83 1smg h GLU 56 CO -0.33 -0.25 -0.09 0.93 -1.16 0.00 0.00 179.01 178.11 1smg h GLU 57 N -0.39 0.00 -0.04 2.33 5.08 -1.58 -3.06 114.58 116.93 1smg h GLU 57 Ca 0.10 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.46 1smg h GLU 57 Cb 0.55 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.80 1smg h GLU 57 CO -0.37 0.09 0.02 1.25 -1.00 0.00 0.00 179.01 178.99 1smg h LEU 58 N 0.00 0.05 -0.60 1.33 5.85 0.77 -0.40 115.31 122.31 1smg h LEU 58 Ca -0.00 -0.13 0.07 0.00 0.84 0.00 0.00 57.88 58.66 1smg h LEU 58 Cb 0.56 -0.01 -0.06 0.00 0.37 0.00 0.00 40.66 41.52 1smg h LEU 58 CO 0.01 0.16 0.28 -0.78 -0.34 0.00 0.00 178.44 177.78 1smg h ASP 59 N -0.07 0.37 0.32 1.25 3.58 -1.22 0.20 116.42 120.85 1smg h ASP 59 Ca 0.01 0.05 -0.03 0.00 0.42 0.00 0.00 57.03 57.48 1smg h ASP 59 Cb 0.13 -0.01 -0.00 0.00 1.72 0.00 0.00 39.33 41.16 1smg h ASP 59 CO -0.00 0.23 -0.14 0.00 -2.88 0.00 0.00 179.24 176.45 1smg h ALA 60 N 1.36 1.38 0.00 -0.78 0.00 -1.52 -1.88 119.26 117.83 1smg h ALA 60 Ca 0.28 -0.13 -0.19 0.00 0.00 0.00 0.00 54.91 54.88 1smg h ALA 60 Cb 0.26 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 1smg h ALA 60 CO -0.23 0.18 -0.85 0.82 0.00 0.00 0.00 179.25 179.17 1smg h ILE 61 N 0.00 1.54 -0.76 0.00 2.04 0.11 -3.03 117.51 117.41 1smg h ILE 61 Ca -0.00 -2.72 -0.02 0.00 1.00 0.00 0.00 64.86 63.12 1smg h ILE 61 Cb 0.34 2.50 -0.04 0.00 -0.74 0.00 0.00 36.82 38.88 1smg h ILE 61 CO 0.02 0.78 0.39 0.40 0.00 0.00 0.00 178.15 179.75 1smg h ILE 62 N 0.06 1.24 -0.39 -0.67 2.04 -0.28 0.11 117.51 119.60 1smg h ILE 62 Ca -0.03 -0.62 -0.11 0.00 1.00 0.00 0.00 64.86 65.11 1smg h ILE 62 Cb 1.49 0.25 -0.02 0.00 -0.74 0.00 0.00 36.82 37.80 1smg h ILE 62 CO 0.12 0.27 -0.18 -0.08 0.00 0.00 0.00 178.15 178.28 1smg h GLU 63 N 1.06 0.75 0.00 2.37 4.81 -1.53 -0.71 114.58 121.33 1smg h GLU 63 Ca 0.26 -0.28 -0.06 0.00 -0.13 0.00 0.00 59.36 59.15 1smg h GLU 63 Cb 0.07 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.40 1smg h GLU 63 CO -0.04 0.88 -0.28 0.93 -0.73 0.00 0.00 179.01 179.77 1smg h GLU 64 N 0.67 0.00 0.00 1.92 5.08 -1.30 -3.04 114.58 117.91 1smg h GLU 64 Ca 0.10 0.00 -0.23 0.00 -1.00 0.00 0.00 59.36 58.23 1smg h GLU 64 Cb 0.68 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.89 1smg h GLU 64 CO 0.05 0.28 -1.29 0.28 -1.00 0.00 0.00 179.01 177.33 1smg h VAL 65 N 0.00 1.14 -1.20 3.13 2.07 -0.57 -3.38 116.25 117.45 1smg h VAL 65 Ca -0.00 -2.86 -0.75 0.00 0.82 0.00 0.00 66.70 63.91 1smg h VAL 65 Cb 0.87 2.54 -0.14 0.00 -1.52 0.00 0.00 31.29 33.04 1smg h VAL 65 CO 0.04 0.65 2.20 0.47 0.02 0.00 0.00 177.57 180.95 1smg n ASP 66 N -3.16 5.26 0.22 0.57 8.00 -0.31 -4.73 116.55 122.40 1smg n ASP 66 Ca -0.08 -3.08 0.13 0.00 0.71 0.00 0.00 54.79 52.47 1smg n ASP 66 Cb 0.96 -1.49 0.68 0.00 -0.02 0.00 0.00 41.12 41.25 1smg n ASP 66 CO 0.00 0.00 0.00 1.05 -0.39 0.00 0.00 177.20 177.86 1smg h GLU 67 N 5.65 0.00 0.00 -1.24 9.09 -1.75 -0.37 114.58 125.96 1smg h GLU 67 Ca 0.45 0.00 -0.21 0.00 0.05 0.00 0.00 59.36 59.65 1smg h GLU 67 Cb 0.60 0.00 -0.04 0.00 -1.65 0.00 0.00 28.75 27.66 1smg h GLU 67 CO 1.65 0.00 -2.08 -0.40 0.05 0.00 0.00 179.01 178.23 1smg n ASP 68 N -2.44 0.71 -0.44 3.06 5.68 -1.26 -5.00 116.55 116.86 1smg n ASP 68 Ca -0.02 0.00 -0.03 0.00 -0.50 0.00 0.00 54.79 54.24 1smg n ASP 68 Cb 0.15 1.25 0.00 0.00 -1.14 0.00 0.00 41.12 41.38 1smg n ASP 68 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1smg n GLY 69 N 1.75 0.31 0.00 6.12 0.00 -0.15 -4.91 105.19 108.31 1smg n GLY 69 Ca -0.20 -0.73 0.15 0.00 0.00 0.00 0.00 46.02 45.25 1smg n GLY 69 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1smg n SER 70 N 1.32 0.01 -1.10 1.61 3.41 -1.26 -4.87 113.62 112.74 1smg n SER 70 Ca -0.03 -0.50 -0.12 0.00 -0.26 0.00 0.00 58.87 57.96 1smg n SER 70 Cb 0.53 -0.17 -0.03 0.00 -0.26 0.00 0.00 64.21 64.28 1smg n SER 70 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1smg n GLY 71 N 1.17 0.65 3.16 5.00 0.00 -1.26 -4.99 105.19 108.93 1smg n GLY 71 Ca 0.18 -0.44 -0.13 0.00 0.00 0.00 0.00 46.02 45.63 1smg n GLY 71 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1smg s THR 72 N -2.50 0.02 -0.07 2.61 -4.23 -1.26 -4.64 115.64 105.56 1smg s THR 72 Ca 0.00 -0.13 0.01 0.00 -1.18 0.00 0.00 61.69 60.38 1smg s THR 72 Cb 0.00 -0.42 -0.03 0.00 1.34 0.00 0.00 72.50 73.39 1smg s THR 72 CO 0.00 -0.07 -0.06 -0.63 -0.54 0.00 0.00 174.62 173.31 1smg s ILE 73 N -0.20 3.75 0.45 2.99 -1.09 -0.99 -4.94 121.20 121.16 1smg s ILE 73 Ca -0.03 -0.46 0.05 0.00 -2.23 0.00 0.00 60.65 57.98 1smg s ILE 73 Cb -0.03 -2.54 -0.05 0.00 -1.58 0.00 0.00 42.46 38.27 1smg s ILE 73 CO 0.01 0.60 0.07 -1.81 -1.23 0.00 0.00 174.94 172.57 1smg s ASP 74 N -0.78 4.11 0.41 3.58 1.11 -1.26 -1.10 116.67 122.73 1smg s ASP 74 Ca 0.12 -1.39 0.15 0.00 0.18 0.00 0.00 52.55 51.62 1smg s ASP 74 Cb -0.11 -0.10 1.03 0.00 1.07 0.00 0.00 42.92 44.81 1smg s ASP 74 CO 0.02 -0.63 1.88 0.15 1.18 0.00 0.00 175.17 177.77 1smg h PHE 75 N 1.52 0.57 0.07 4.23 3.57 -2.00 0.16 116.94 125.06 1smg h PHE 75 Ca -0.43 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.08 1smg h PHE 75 Cb 1.27 -0.18 0.00 0.00 2.79 0.00 0.00 35.95 39.83 1smg h PHE 75 CO 0.95 0.18 -0.03 0.93 -2.23 0.00 0.00 178.31 178.11 1smg h GLU 76 N 0.46 -0.09 0.00 1.11 3.07 -1.94 -2.58 114.58 114.60 1smg h GLU 76 Ca 0.43 0.01 0.00 0.00 -0.50 0.00 0.00 59.36 59.30 1smg h GLU 76 Cb 0.99 0.02 0.00 0.00 -0.84 0.00 0.00 28.75 28.92 1smg h GLU 76 CO -0.16 0.23 0.00 0.39 -1.40 0.00 0.00 179.01 178.07 1smg n GLU 77 N -4.98 0.18 0.22 2.33 1.02 -0.59 -3.37 120.64 115.45 1smg n GLU 77 Ca -0.08 0.41 -0.09 0.00 -0.02 0.00 0.00 57.16 57.38 1smg n GLU 77 Cb 0.20 -1.84 -0.04 0.00 -0.02 0.00 0.00 31.44 29.73 1smg n GLU 77 CO 0.00 0.00 0.00 0.35 1.18 0.00 0.00 177.13 178.66 1smg h PHE 78 N 0.00 -0.54 -1.35 -0.32 3.57 -0.31 -2.84 116.94 115.14 1smg h PHE 78 Ca 0.00 -0.01 0.39 0.00 3.53 0.00 0.00 57.97 61.88 1smg h PHE 78 Cb 0.34 0.18 -0.05 0.00 2.79 0.00 0.00 35.95 39.21 1smg h PHE 78 CO 0.00 -0.34 1.07 -0.07 -2.23 0.00 0.00 178.31 176.75 1smg h LEU 79 N -0.84 0.00 0.33 0.59 3.38 -1.54 0.24 115.31 117.47 1smg h LEU 79 Ca -0.06 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.89 1smg h LEU 79 Cb 0.45 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.20 1smg h LEU 79 CO 0.10 0.00 -0.16 0.58 0.09 0.00 0.00 178.44 179.05 1smg h VAL 80 N 0.00 0.67 -0.89 1.22 2.07 -1.59 -2.14 116.25 115.59 1smg h VAL 80 Ca 0.64 -0.48 0.11 0.00 0.82 0.00 0.00 66.70 67.79 1smg h VAL 80 Cb 2.78 0.91 -0.07 0.00 -1.52 0.00 0.00 31.29 33.40 1smg h VAL 80 CO -0.01 0.09 0.57 -0.03 0.02 0.00 0.00 177.57 178.22 1smg h MET 81 N -0.72 0.81 0.54 1.57 1.85 -0.37 0.12 114.93 118.73 1smg h MET 81 Ca -0.05 -0.05 -0.03 0.00 -0.61 0.00 0.00 59.70 58.97 1smg h MET 81 Cb 0.49 -0.18 0.00 0.00 0.43 0.00 0.00 31.60 32.35 1smg h MET 81 CO 0.08 0.54 -0.27 0.52 -0.40 0.00 0.00 176.91 177.37 1smg h MET 82 N 0.84 -0.72 0.00 0.39 2.07 -1.25 -1.12 114.93 115.14 1smg h MET 82 Ca 0.42 0.05 0.00 0.00 -2.07 0.00 0.00 59.70 58.10 1smg h MET 82 Cb 0.48 0.16 0.00 0.00 -1.87 0.00 0.00 31.60 30.37 1smg h MET 82 CO -0.18 -0.48 0.00 0.28 1.07 0.00 0.00 176.91 177.60 1smg n VAL 83 N -5.41 0.33 0.23 -2.22 0.31 -0.82 -2.15 118.33 108.59 1smg n VAL 83 Ca -0.12 0.08 0.09 0.00 -0.01 0.00 0.00 64.34 64.38 1smg n VAL 83 Cb 0.31 -0.78 0.56 0.00 -0.91 0.00 0.00 33.84 33.01 1smg n VAL 83 CO 0.00 0.00 0.00 -0.09 -1.32 0.00 0.00 176.83 175.42 1smg h ARG 84 N 0.00 0.00 0.00 5.55 9.65 0.56 -3.34 114.38 126.80 1smg h ARG 84 Ca 0.00 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.88 1smg h ARG 84 Cb 0.12 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.70 1smg h ARG 84 CO 0.00 0.22 -0.28 1.04 2.80 0.00 0.00 179.97 183.75 1smg n GLN 85 N -3.69 0.00 -0.10 0.20 6.02 -1.13 -4.79 117.38 113.89 1smg n GLN 85 Ca -0.01 -0.59 -0.11 0.00 -0.01 0.00 0.00 57.00 56.28 1smg n GLN 85 Cb 0.34 -0.31 -0.15 0.00 1.02 0.00 0.00 30.24 31.14 1smg n GLN 85 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1smg n MET 86 N 0.00 0.74 0.03 -1.09 0.00 -0.92 -4.36 117.12 111.52 1smg n MET 86 Ca 0.00 0.02 0.11 0.00 0.00 0.00 0.00 57.70 57.83 1smg n MET 86 Cb 0.61 -1.51 0.01 0.00 0.00 0.00 0.00 33.22 32.33 1smg n MET 86 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 175.97 177.14 1smg n LYS 87 N -2.84 0.32 -4.96 3.17 4.81 -1.26 -4.61 118.16 112.79 1smg n LYS 87 Ca -0.35 -0.01 -0.27 0.00 -0.87 0.00 0.00 58.31 56.81 1smg n LYS 87 Cb 1.11 -1.60 -0.16 0.00 0.02 0.00 0.00 35.03 34.40 1smg n LYS 87 CO 0.00 0.00 0.00 -1.21 1.17 0.00 0.00 177.40 177.36 1smg s GLU 88 N -3.22 1.81 -0.99 1.64 8.01 -1.26 -4.70 118.70 120.00 1smg s GLU 88 Ca 0.03 -0.70 -0.03 0.00 0.01 0.00 0.00 54.97 54.28 1smg s GLU 88 Cb 0.14 -1.64 0.00 0.00 -4.31 0.00 0.00 34.13 28.32 1smg s GLU 88 CO 0.81 0.35 0.40 -0.25 0.01 0.00 0.00 175.26 176.58 1smg n ASP 89 N 2.86 -4.49 -0.72 -0.19 8.00 -1.26 -4.64 116.55 116.11 1smg n ASP 89 Ca -0.17 -0.19 0.13 0.00 0.71 0.00 0.00 54.79 55.28 1smg n ASP 89 Cb 0.53 -3.35 0.32 0.00 -0.02 0.00 0.00 41.12 38.59 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81