#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 0.00 0.00 2.88 -1.26 -5.11 113.62 110.13 1smg n SER 2 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1smg n SER 2 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 1smg n SER 2 CO 0.00 0.00 0.00 0.80 -1.23 0.00 0.00 175.04 174.61 1smg n MET 3 N -1.46 0.00 -1.31 -1.46 0.00 -1.26 -5.16 117.12 106.47 1smg n MET 3 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 57.70 57.40 1smg n MET 3 Cb 0.00 0.00 0.11 0.00 0.00 0.00 0.00 33.22 33.33 1smg n MET 3 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 175.97 176.92 1smg s THR 4 N 0.00 3.06 0.24 1.12 -4.23 -1.26 -4.91 115.64 109.65 1smg s THR 4 Ca 0.00 0.34 0.24 0.00 -1.18 0.00 0.00 61.69 61.10 1smg s THR 4 Cb 0.00 -2.89 0.24 0.00 1.34 0.00 0.00 72.50 71.19 1smg s THR 4 CO 0.00 -0.45 1.90 0.44 -0.54 0.00 0.00 174.62 175.97 1smg h ASP 5 N -1.27 0.00 -0.46 3.99 3.32 -2.01 -2.69 116.42 117.29 1smg h ASP 5 Ca -0.47 0.00 0.04 0.00 0.02 0.00 0.00 57.03 56.62 1smg h ASP 5 Cb 1.26 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.78 1smg h ASP 5 CO 0.54 0.21 0.31 0.06 -1.72 0.00 0.00 179.24 178.64 1smg h GLN 6 N 0.00 0.46 0.00 3.56 3.07 -1.96 -0.26 115.11 119.97 1smg h GLN 6 Ca -0.00 -0.03 -0.14 0.00 0.09 0.00 0.00 58.65 58.57 1smg h GLN 6 Cb 0.62 -0.10 -0.02 0.00 0.08 0.00 0.00 27.48 28.06 1smg h GLN 6 CO 0.03 0.30 -0.65 1.96 0.09 0.00 0.00 178.83 180.56 1smg h GLN 7 N 0.47 0.00 -0.11 0.06 4.20 -1.79 -1.67 115.11 116.26 1smg h GLN 7 Ca 0.19 0.00 -0.14 0.00 0.06 0.00 0.00 58.65 58.76 1smg h GLN 7 Cb 0.17 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.94 1smg h GLN 7 CO -0.05 0.65 -0.53 0.00 -0.67 0.00 0.00 178.83 178.23 1smg h ALA 8 N 1.35 0.88 0.09 3.87 0.00 -1.09 -1.66 119.26 122.70 1smg h ALA 8 Ca -0.01 -0.50 -0.31 0.00 0.00 0.00 0.00 54.91 54.10 1smg h ALA 8 Cb 1.40 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 19.09 1smg h ALA 8 CO 0.08 0.68 -1.59 0.93 0.00 0.00 0.00 179.25 179.36 1smg h GLU 9 N 0.25 0.20 0.45 0.00 3.07 -1.36 -2.78 114.58 114.40 1smg h GLU 9 Ca 0.01 -0.34 -0.02 0.00 -0.50 0.00 0.00 59.36 58.51 1smg h GLU 9 Cb 1.02 0.13 0.00 0.00 -0.84 0.00 0.00 28.75 29.06 1smg h GLU 9 CO 0.09 1.02 -0.21 0.00 -1.40 0.00 0.00 179.01 178.50 1smg h ALA 10 N 0.55 -0.74 0.00 3.43 0.00 -1.28 -1.72 119.26 119.50 1smg h ALA 10 Ca -0.26 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.51 1smg h ALA 10 Cb 2.00 0.23 -0.00 0.00 0.00 0.00 0.00 17.79 20.02 1smg h ALA 10 CO 0.14 -0.69 -0.03 -0.09 0.00 0.00 0.00 179.25 178.58 1smg h ARG 11 N -0.92 0.00 -0.09 0.00 2.43 -1.49 -0.36 114.38 113.95 1smg h ARG 11 Ca -0.06 0.00 -0.13 0.00 -0.81 0.00 0.00 59.98 58.98 1smg h ARG 11 Cb 0.46 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.00 1smg h ARG 11 CO 0.10 0.03 -0.52 0.00 -1.51 0.00 0.00 179.97 178.06 1smg h ALA 12 N 1.97 0.95 0.00 2.80 0.00 -1.44 -2.97 119.26 120.58 1smg h ALA 12 Ca -0.00 -0.49 -0.03 0.00 0.00 0.00 0.00 54.91 54.39 1smg h ALA 12 Cb 0.06 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.76 1smg h ALA 12 CO 0.00 0.67 -0.82 0.35 0.00 0.00 0.00 179.25 179.46 1smg h PHE 13 N 0.19 0.00 -3.06 0.00 3.57 -0.23 -3.45 116.94 113.96 1smg h PHE 13 Ca 0.00 0.00 -0.60 0.00 3.53 0.00 0.00 57.97 60.90 1smg h PHE 13 Cb 0.99 0.00 -0.05 0.00 2.79 0.00 0.00 35.95 39.67 1smg h PHE 13 CO 0.02 0.10 -0.18 -0.51 -2.23 0.00 0.00 178.31 175.50 1smg s LEU 14 N -5.65 4.47 0.61 0.59 1.43 -0.28 -5.08 118.68 114.77 1smg s LEU 14 Ca 0.01 0.98 -0.07 0.00 -1.03 0.00 0.00 54.13 54.02 1smg s LEU 14 Cb 0.08 -2.62 0.00 0.00 0.03 0.00 0.00 46.19 43.68 1smg s LEU 14 CO 0.77 0.30 0.94 -0.44 0.23 0.00 0.00 176.35 178.15 1smg s SER 15 N -0.96 5.66 0.41 2.29 0.01 -1.26 -4.83 113.70 115.01 1smg s SER 15 Ca 0.24 0.87 0.09 0.00 1.31 0.00 0.00 55.95 58.46 1smg s SER 15 Cb -0.17 -1.85 0.88 0.00 0.21 0.00 0.00 66.02 65.09 1smg s SER 15 CO 0.14 -1.07 2.02 1.05 0.41 0.00 0.00 173.24 175.78 1smg h GLU 16 N -0.26 0.54 -0.08 12.44 4.11 -1.98 -0.58 114.58 128.77 1smg h GLU 16 Ca -0.45 -0.03 -0.11 0.00 0.07 0.00 0.00 59.36 58.84 1smg h GLU 16 Cb 1.25 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 30.36 1smg h GLU 16 CO 0.62 0.36 -0.43 1.49 0.07 0.00 0.00 179.01 181.11 1smg h GLU 17 N 0.56 0.18 0.16 1.06 4.81 -1.98 -1.87 114.58 117.50 1smg h GLU 17 Ca 0.21 -0.09 -0.01 0.00 -0.13 0.00 0.00 59.36 59.35 1smg h GLU 17 Cb 0.15 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.54 1smg h GLU 17 CO -0.06 0.58 -0.08 0.52 -0.73 0.00 0.00 179.01 179.25 1smg h MET 18 N 0.15 -0.20 0.29 1.92 2.86 -1.50 -2.87 114.93 115.58 1smg h MET 18 Ca 0.01 0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.67 1smg h MET 18 Cb 0.82 0.05 -0.02 0.00 0.06 0.00 0.00 31.60 32.50 1smg h MET 18 CO 0.06 0.19 -0.32 0.82 1.06 0.00 0.00 176.91 178.72 1smg h ILE 19 N -0.93 0.33 -0.12 -1.22 2.04 -1.38 0.38 117.51 116.61 1smg h ILE 19 Ca -0.02 0.00 0.04 0.00 1.00 0.00 0.00 64.86 65.87 1smg h ILE 19 Cb 0.49 0.33 -0.00 0.00 -0.74 0.00 0.00 36.82 36.90 1smg h ILE 19 CO 0.04 0.00 0.39 0.00 0.00 0.00 0.00 178.15 178.58 1smg h ALA 20 N -0.10 1.59 -0.02 1.87 0.00 -1.46 0.13 119.26 121.27 1smg h ALA 20 Ca -0.01 -0.00 -0.08 0.00 0.00 0.00 0.00 54.91 54.81 1smg h ALA 20 Cb 0.60 0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.41 1smg h ALA 20 CO -0.08 -0.46 -0.32 0.93 0.00 0.00 0.00 179.25 179.32 1smg h GLU 21 N 0.00 0.25 0.00 0.00 5.08 -0.69 -3.21 114.58 116.01 1smg h GLU 21 Ca 0.06 -0.24 -0.06 0.00 -1.00 0.00 0.00 59.36 58.11 1smg h GLU 21 Cb 0.85 0.06 -0.01 0.00 0.50 0.00 0.00 28.75 30.15 1smg h GLU 21 CO -0.00 0.94 -0.30 0.74 -1.00 0.00 0.00 179.01 179.39 1smg h PHE 22 N -0.35 0.00 -1.03 4.33 0.04 -0.60 -3.01 116.94 116.33 1smg h PHE 22 Ca -0.03 0.00 0.26 0.00 2.80 0.00 0.00 57.97 60.99 1smg h PHE 22 Cb 1.03 0.00 -0.11 0.00 2.20 0.00 0.00 35.95 39.07 1smg h PHE 22 CO 0.16 0.30 0.64 -0.22 -0.60 0.00 0.00 178.31 178.59 1smg h LYS 23 N 0.00 0.47 -0.13 1.51 3.11 -1.27 0.11 116.57 120.37 1smg h LYS 23 Ca -0.00 -0.03 0.01 0.00 -2.81 0.00 0.00 60.65 57.82 1smg h LYS 23 Cb 0.73 -0.11 -0.01 0.00 -1.00 0.00 0.00 32.23 31.84 1smg h LYS 23 CO 0.04 0.31 0.04 0.00 -2.81 0.00 0.00 179.45 177.03 1smg h ALA 24 N 1.68 0.14 -0.62 5.00 0.00 -1.66 -1.97 119.26 121.82 1smg h ALA 24 Ca 0.62 0.01 0.01 0.00 0.00 0.00 0.00 54.91 55.55 1smg h ALA 24 Cb 1.39 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 19.15 1smg h ALA 24 CO -0.39 -0.41 0.41 0.00 0.00 0.00 0.00 179.25 178.86 1smg h ALA 25 N 1.08 1.56 -0.25 0.00 0.00 -0.99 -2.45 119.26 118.21 1smg h ALA 25 Ca 0.05 -0.04 0.01 0.00 0.00 0.00 0.00 54.91 54.93 1smg h ALA 25 Cb 0.03 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 1smg h ALA 25 CO -0.06 0.41 0.14 0.35 0.00 0.00 0.00 179.25 180.09 1smg h PHE 26 N 0.84 0.26 0.00 0.00 3.57 -0.65 -0.54 116.94 120.42 1smg h PHE 26 Ca 0.23 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.74 1smg h PHE 26 Cb -0.10 -0.08 0.00 0.00 2.79 0.00 0.00 35.95 38.56 1smg h PHE 26 CO 0.00 0.15 0.16 0.22 -2.23 0.00 0.00 178.31 176.62 1smg h ASP 27 N 0.29 0.00 0.69 0.41 1.82 -0.98 0.54 116.42 119.19 1smg h ASP 27 Ca 0.10 0.00 -0.23 0.00 -0.39 0.00 0.00 57.03 56.51 1smg h ASP 27 Cb 0.00 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 40.01 1smg h ASP 27 CO -0.05 0.00 -1.05 0.24 -1.61 0.00 0.00 179.24 176.77 1smg h MET 28 N 0.00 0.19 -0.01 0.28 2.86 -1.06 -3.26 114.93 113.93 1smg h MET 28 Ca 0.00 -0.27 0.00 0.00 -2.06 0.00 0.00 59.70 57.37 1smg h MET 28 Cb 0.33 0.09 0.00 0.00 0.06 0.00 0.00 31.60 32.08 1smg h MET 28 CO 0.00 1.08 -0.40 1.19 1.06 0.00 0.00 176.91 179.84 1smg n PHE 29 N -3.54 0.00 -1.48 -0.22 3.72 0.06 -4.25 117.46 111.74 1smg n PHE 29 Ca -0.05 0.00 -0.35 0.00 -0.05 0.00 0.00 57.45 57.00 1smg n PHE 29 Cb 0.92 -0.04 0.07 0.00 -0.94 0.00 0.00 39.48 39.49 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 -0.20 7.45 0.33 4.37 5.75 -0.50 -4.62 116.55 129.13 1smg n ASP 30 Ca 0.10 -3.79 0.22 0.00 -0.01 0.00 0.00 54.79 51.31 1smg n ASP 30 Cb 0.43 -0.94 1.18 0.00 -1.03 0.00 0.00 41.12 40.76 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 2.17 1.00 0.14 2.12 0.00 -1.74 -1.27 119.26 121.67 1smg h ALA 31 Ca 0.58 0.00 -0.32 0.00 0.00 0.00 0.00 54.91 55.18 1smg h ALA 31 Cb 0.75 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.54 1smg h ALA 31 CO 1.51 0.00 -1.56 -0.44 0.00 0.00 0.00 179.25 178.75 1smg h ASP 32 N 0.00 0.46 0.00 0.00 3.32 -1.95 -3.48 116.42 114.77 1smg h ASP 32 Ca 0.00 -0.63 0.00 0.00 0.02 0.00 0.00 57.03 56.42 1smg h ASP 32 Cb 0.01 -0.15 0.00 0.00 0.22 0.00 0.00 39.33 39.41 1smg h ASP 32 CO 0.00 1.52 0.00 0.61 -1.72 0.00 0.00 179.24 179.65 1smg n GLY 33 N 1.70 0.94 0.19 2.75 0.00 -0.48 -4.96 105.19 105.33 1smg n GLY 33 Ca -0.18 -0.06 0.13 0.00 0.00 0.00 0.00 46.02 45.91 1smg n GLY 33 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1smg h GLY 34 N 0.00 0.00 -0.06 -0.02 0.00 -1.93 -3.46 103.07 97.60 1smg h GLY 34 Ca 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.31 1smg h GLY 34 CO 0.00 0.00 -0.02 0.61 0.00 0.00 0.00 176.54 177.13 1smg n GLY 35 N 0.81 0.49 3.57 4.60 0.00 -1.26 -4.99 105.19 108.41 1smg n GLY 35 Ca 0.03 -0.82 -0.02 0.00 0.00 0.00 0.00 46.02 45.22 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 -2.79 -0.82 -0.13 1.61 -4.77 -1.26 -4.00 116.67 104.52 1smg s ASP 36 Ca 0.00 1.19 -0.03 0.00 -3.30 0.00 0.00 52.55 50.40 1smg s ASP 36 Cb 0.00 1.75 -0.03 0.00 -1.09 0.00 0.00 42.92 43.54 1smg s ASP 36 CO 0.00 -0.17 -0.00 0.27 0.70 0.00 0.00 175.17 175.96 1smg s ILE 37 N 2.25 4.23 0.53 2.11 -0.00 -0.43 -4.78 121.20 125.11 1smg s ILE 37 Ca -0.06 -0.26 -0.18 0.00 -0.00 0.00 0.00 60.65 60.15 1smg s ILE 37 Cb -0.07 -2.83 -0.12 0.00 -0.00 0.00 0.00 42.46 39.44 1smg s ILE 37 CO -0.18 0.54 0.20 -0.24 -0.00 0.00 0.00 174.94 175.26 1smg n SER 38 N 2.89 -2.35 0.30 4.36 2.88 -1.26 -3.56 113.62 116.89 1smg n SER 38 Ca -0.18 0.70 0.18 0.00 -1.33 0.00 0.00 58.87 58.24 1smg n SER 38 Cb 0.53 -1.01 0.94 0.00 -0.75 0.00 0.00 64.21 63.92 1smg n SER 38 CO 0.00 0.00 0.00 0.71 -1.23 0.00 0.00 175.04 174.52 1smg h THR 39 N 0.13 0.26 -0.55 2.46 1.35 -1.92 -1.21 112.91 113.42 1smg h THR 39 Ca -0.43 -0.25 0.12 0.00 -0.55 0.00 0.00 66.41 65.30 1smg h THR 39 Cb 1.43 1.19 -0.03 0.00 -1.73 0.00 0.00 68.15 69.00 1smg h THR 39 CO 0.45 0.04 0.38 0.11 -0.25 0.00 0.00 175.52 176.24 1smg h LYS 40 N 0.00 0.21 0.00 4.72 1.79 -1.99 0.15 116.57 121.45 1smg h LYS 40 Ca -0.00 -0.01 -0.06 0.00 -2.18 0.00 0.00 60.65 58.39 1smg h LYS 40 Cb 0.19 -0.05 -0.01 0.00 -1.58 0.00 0.00 32.23 30.78 1smg h LYS 40 CO 0.00 0.14 -1.10 0.00 -1.08 0.00 0.00 179.45 177.41 1smg h ALA 41 N 1.73 0.58 -0.60 3.86 0.00 -1.53 -3.36 119.26 119.94 1smg h ALA 41 Ca 0.26 -0.32 0.12 0.00 0.00 0.00 0.00 54.91 54.97 1smg h ALA 41 Cb 0.74 0.10 -0.10 0.00 0.00 0.00 0.00 17.79 18.53 1smg h ALA 41 CO -0.05 0.35 0.03 -0.07 0.00 0.00 0.00 179.25 179.51 1smg h LEU 42 N 0.00 -0.20 -1.04 0.00 -0.00 -0.55 0.15 115.31 113.67 1smg h LEU 42 Ca -0.06 0.14 0.25 0.00 -0.00 0.00 0.00 57.88 58.21 1smg h LEU 42 Cb 1.22 0.24 -0.12 0.00 -0.00 0.00 0.00 40.66 42.00 1smg h LEU 42 CO 0.02 -0.08 0.60 1.23 -0.00 0.00 0.00 178.44 180.21 1smg h GLY 43 N 0.15 1.85 0.93 0.83 0.00 -1.70 0.20 103.07 105.33 1smg h GLY 43 Ca 0.31 -0.30 -0.07 0.00 0.00 0.00 0.00 47.33 47.27 1smg h GLY 43 CO -0.48 -0.23 -0.06 -0.84 0.00 0.00 0.00 176.54 174.93 1smg h THR 44 N 0.57 1.27 0.29 4.70 2.02 -0.95 -2.88 112.91 117.93 1smg h THR 44 Ca 0.64 -1.10 0.00 0.00 0.77 0.00 0.00 66.41 66.73 1smg h THR 44 Cb 1.25 1.26 -0.03 0.00 -1.74 0.00 0.00 68.15 68.89 1smg h THR 44 CO -0.46 0.36 -0.43 0.58 0.37 0.00 0.00 175.52 175.95 1smg h VAL 45 N 0.47 0.15 -0.09 3.16 2.07 -0.18 0.48 116.25 122.31 1smg h VAL 45 Ca 0.09 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.64 1smg h VAL 45 Cb 0.55 0.15 -0.00 0.00 -1.52 0.00 0.00 31.29 30.46 1smg h VAL 45 CO 0.03 0.00 0.33 0.24 0.02 0.00 0.00 177.57 178.19 1smg h MET 46 N -0.77 0.00 -0.03 1.57 2.86 -1.35 -0.13 114.93 117.07 1smg h MET 46 Ca -0.01 0.00 -0.21 0.00 -2.06 0.00 0.00 59.70 57.42 1smg h MET 46 Cb 0.73 0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.40 1smg h MET 46 CO -0.15 0.00 -0.78 -0.09 1.06 0.00 0.00 176.91 176.95 1smg h ARG 47 N 0.00 0.59 0.00 1.72 1.12 -0.69 -2.15 114.38 114.97 1smg h ARG 47 Ca 0.04 -0.59 0.00 0.00 -1.11 0.00 0.00 59.98 58.32 1smg h ARG 47 Cb 0.70 0.16 0.00 0.00 -0.01 0.00 0.00 29.97 30.82 1smg h ARG 47 CO -0.00 1.20 0.00 -1.33 -3.11 0.00 0.00 179.97 176.73 1smg n MET 48 N -4.05 0.47 -0.04 0.20 2.81 -0.08 -2.63 117.12 113.80 1smg n MET 48 Ca -0.10 0.05 -0.01 0.00 -1.81 0.00 0.00 57.70 55.83 1smg n MET 48 Cb 0.75 -1.50 -0.10 0.00 -0.71 0.00 0.00 33.22 31.66 1smg n MET 48 CO 0.00 0.00 0.00 1.28 1.51 0.00 0.00 175.97 178.76 1smg n LEU 49 N -1.12 0.00 0.00 4.03 4.77 -1.14 -5.01 117.00 118.53 1smg n LEU 49 Ca 0.12 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.10 1smg n LEU 49 Cb 0.10 0.19 0.00 0.00 -2.33 0.00 0.00 43.42 41.38 1smg n LEU 49 CO 0.12 0.19 0.00 0.61 -1.33 0.00 0.00 177.39 176.98 1smg n GLY 50 N 2.01 1.10 3.63 -0.72 0.00 -0.93 -5.07 105.19 105.21 1smg n GLY 50 Ca -0.13 -0.24 -0.43 0.00 0.00 0.00 0.00 46.02 45.21 1smg n GLY 50 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1smg s GLN 51 N 0.00 3.90 -0.39 1.61 2.00 -0.86 -4.93 119.66 121.00 1smg s GLN 51 Ca 0.00 1.26 0.03 0.00 -2.00 0.00 0.00 55.36 54.65 1smg s GLN 51 Cb 0.00 -3.89 0.16 0.00 0.80 0.00 0.00 33.01 30.08 1smg s GLN 51 CO 0.00 -1.14 0.37 0.54 -0.50 0.00 0.00 175.29 174.56 1smg s ASN 52 N 2.89 1.27 1.02 6.67 2.20 -1.26 -3.64 114.94 124.09 1smg s ASN 52 Ca 0.57 -1.90 -0.09 0.00 -0.94 0.00 0.00 52.86 50.50 1smg s ASN 52 Cb -0.17 0.38 0.13 0.00 -2.00 0.00 0.00 41.25 39.59 1smg s ASN 52 CO 0.24 -0.24 0.70 -0.81 -2.94 0.00 0.00 177.10 174.05 1smg n PRO 53 N 3.91 -0.96 -2.36 3.55 -0.04 -1.26 -5.02 135.00 132.82 1smg n PRO 53 Ca 0.15 -1.08 -0.34 0.00 -0.04 0.00 0.00 63.50 62.18 1smg n PRO 53 Cb 0.45 -0.77 -0.02 0.00 -0.04 0.00 0.00 33.50 33.13 1smg n PRO 53 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1smg s THR 54 N -2.49 3.70 0.19 0.52 -1.32 -1.26 -4.88 115.64 110.10 1smg s THR 54 Ca 0.40 0.99 -0.13 0.00 -1.21 0.00 0.00 61.69 61.74 1smg s THR 54 Cb -0.02 -3.40 0.13 0.00 -1.51 0.00 0.00 72.50 67.70 1smg s THR 54 CO 0.29 -0.30 1.69 0.50 -2.21 0.00 0.00 174.62 174.59 1smg h LYS 55 N 1.20 0.15 -0.04 7.08 1.63 -1.99 -1.65 116.57 122.94 1smg h LYS 55 Ca -0.49 -0.01 0.02 0.00 -0.85 0.00 0.00 60.65 59.32 1smg h LYS 55 Cb 1.23 -0.03 -0.04 0.00 -0.60 0.00 0.00 32.23 32.79 1smg h LYS 55 CO 0.58 0.10 -0.34 1.49 -3.45 0.00 0.00 179.45 177.83 1smg h GLU 56 N 0.15 -0.39 -0.99 1.90 4.81 -2.01 0.21 114.58 118.27 1smg h GLU 56 Ca 0.26 0.03 0.28 0.00 -0.13 0.00 0.00 59.36 59.80 1smg h GLU 56 Cb 0.39 0.09 -0.05 0.00 0.63 0.00 0.00 28.75 29.81 1smg h GLU 56 CO -0.40 -0.26 0.70 1.49 -0.73 0.00 0.00 179.01 179.81 1smg h GLU 57 N -0.40 0.06 -0.47 1.92 4.57 -1.84 0.20 114.58 118.62 1smg h GLU 57 Ca 0.01 -0.00 -0.05 0.00 -1.18 0.00 0.00 59.36 58.14 1smg h GLU 57 Cb 0.45 -0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 29.00 1smg h GLU 57 CO -0.25 0.04 0.10 1.25 -1.18 0.00 0.00 179.01 178.97 1smg h LEU 58 N 0.06 0.72 -0.11 1.64 5.85 0.32 -2.09 115.31 121.70 1smg h LEU 58 Ca 0.48 -0.24 0.00 0.00 0.84 0.00 0.00 57.88 58.96 1smg h LEU 58 Cb 1.81 -0.19 -0.01 0.00 0.37 0.00 0.00 40.66 42.65 1smg h LEU 58 CO -0.04 0.77 0.07 -0.78 -0.34 0.00 0.00 178.44 178.12 1smg h ASP 59 N 0.63 0.13 0.13 1.25 1.82 0.40 -0.91 116.42 119.88 1smg h ASP 59 Ca 0.15 -0.02 -0.00 0.00 -0.39 0.00 0.00 57.03 56.76 1smg h ASP 59 Cb 0.34 -0.03 -0.00 0.00 0.68 0.00 0.00 39.33 40.32 1smg h ASP 59 CO 0.00 0.11 -0.02 0.00 -1.61 0.00 0.00 179.24 177.73 1smg h ALA 60 N 1.02 1.21 0.00 -0.78 0.00 -1.38 -2.45 119.26 116.89 1smg h ALA 60 Ca 0.04 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 1smg h ALA 60 Cb 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1smg h ALA 60 CO -0.01 0.02 -0.01 0.82 0.00 0.00 0.00 179.25 180.08 1smg h ILE 61 N 0.00 1.65 -1.05 0.00 2.04 -0.49 -3.14 117.51 116.52 1smg h ILE 61 Ca -0.00 -1.91 0.33 0.00 1.00 0.00 0.00 64.86 64.28 1smg h ILE 61 Cb 0.09 2.95 -0.14 0.00 -0.74 0.00 0.00 36.82 38.98 1smg h ILE 61 CO 0.00 0.50 0.62 0.40 0.00 0.00 0.00 178.15 179.67 1smg h ILE 62 N -0.81 0.29 -0.31 -0.67 2.04 -0.80 0.42 117.51 117.68 1smg h ILE 62 Ca -0.00 -0.10 -0.07 0.00 1.00 0.00 0.00 64.86 65.69 1smg h ILE 62 Cb 0.82 -0.03 -0.01 0.00 -0.74 0.00 0.00 36.82 36.86 1smg h ILE 62 CO 0.00 0.05 -0.08 -0.33 0.00 0.00 0.00 178.15 177.80 1smg h GLU 63 N 0.29 0.60 0.00 2.37 5.08 -1.57 -1.86 114.58 119.50 1smg h GLU 63 Ca 0.74 -0.23 0.00 0.00 -1.00 0.00 0.00 59.36 58.86 1smg h GLU 63 Cb 1.80 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 31.02 1smg h GLU 63 CO -0.55 0.79 0.00 -1.91 -1.00 0.00 0.00 179.01 176.34 1smg n GLU 64 N -4.46 0.62 -0.11 2.33 2.13 0.12 -3.65 120.64 117.62 1smg n GLU 64 Ca -0.03 0.01 -0.25 0.00 0.66 0.00 0.00 57.16 57.56 1smg n GLU 64 Cb 0.33 -1.50 -0.11 0.00 0.27 0.00 0.00 31.44 30.43 1smg n GLU 64 CO 0.00 0.00 0.00 0.28 -0.41 0.00 0.00 177.13 177.00 1smg n VAL 65 N -1.17 1.55 -2.38 6.31 0.31 0.42 -4.57 118.33 118.82 1smg n VAL 65 Ca 0.17 -0.36 -0.43 0.00 -0.01 0.00 0.00 64.34 63.72 1smg n VAL 65 Cb 0.18 -1.82 0.00 0.00 -0.91 0.00 0.00 33.84 31.29 1smg n VAL 65 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1smg n ASP 66 N -4.03 5.15 0.01 4.52 -0.08 -0.73 -4.71 116.55 116.68 1smg n ASP 66 Ca -0.45 -3.13 0.05 0.00 -1.51 0.00 0.00 54.79 49.76 1smg n ASP 66 Cb 0.87 -1.47 0.22 0.00 2.34 0.00 0.00 41.12 43.09 1smg n ASP 66 CO 0.00 0.00 0.00 -0.62 0.12 0.00 0.00 177.20 176.70 1smg n GLU 67 N 3.75 0.01 -0.00 -0.67 -0.58 -1.26 -2.52 120.64 119.36 1smg n GLU 67 Ca 0.39 0.33 -0.20 0.00 -0.42 0.00 0.00 57.16 57.27 1smg n GLU 67 Cb 0.36 -1.52 -0.14 0.00 -0.57 0.00 0.00 31.44 29.58 1smg n GLU 67 CO 0.00 0.00 0.00 -0.44 -0.48 0.00 0.00 177.13 176.21 1smg h ASP 68 N 0.00 0.30 0.00 1.62 3.32 -1.94 -3.48 116.42 116.24 1smg h ASP 68 Ca 0.00 -0.88 0.00 0.00 0.02 0.00 0.00 57.03 56.17 1smg h ASP 68 Cb 0.17 -0.10 0.00 0.00 0.22 0.00 0.00 39.33 39.63 1smg h ASP 68 CO 0.00 1.40 0.00 0.61 -1.72 0.00 0.00 179.24 179.53 1smg n GLY 69 N 1.66 1.00 0.00 2.75 0.00 -1.05 -4.94 105.19 104.60 1smg n GLY 69 Ca -0.19 -0.00 0.08 0.00 0.00 0.00 0.00 46.02 45.91 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 0.00 0.00 -0.47 1.61 3.41 -1.26 -4.82 113.62 112.09 1smg n SER 70 Ca 0.00 0.30 -0.06 0.00 -0.26 0.00 0.00 58.87 58.85 1smg n SER 70 Cb 0.00 -0.40 -0.03 0.00 -0.26 0.00 0.00 64.21 63.52 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 0.07 0.83 2.95 5.00 0.00 -1.26 -4.99 105.19 107.79 1smg n GLY 71 Ca 0.05 -0.47 -0.11 0.00 0.00 0.00 0.00 46.02 45.50 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 -2.11 0.15 -0.02 2.61 -4.23 -1.26 -4.78 115.64 106.01 1smg s THR 72 Ca 0.00 -0.59 0.01 0.00 -1.18 0.00 0.00 61.69 59.93 1smg s THR 72 Cb 0.00 -0.23 -0.03 0.00 1.34 0.00 0.00 72.50 73.57 1smg s THR 72 CO 0.00 -0.28 -0.02 -0.63 -0.54 0.00 0.00 174.62 173.15 1smg s ILE 73 N -0.89 4.03 0.35 2.99 -1.09 -1.23 -4.91 121.20 120.46 1smg s ILE 73 Ca -0.09 -0.58 0.06 0.00 -2.23 0.00 0.00 60.65 57.82 1smg s ILE 73 Cb -0.06 -2.76 -0.07 0.00 -1.58 0.00 0.00 42.46 37.99 1smg s ILE 73 CO -0.00 0.43 0.00 -1.81 -1.23 0.00 0.00 174.94 172.33 1smg s ASP 74 N -1.37 3.20 0.23 3.58 1.01 -1.26 -1.31 116.67 120.74 1smg s ASP 74 Ca 0.18 -1.32 -0.07 0.00 0.71 0.00 0.00 52.55 52.04 1smg s ASP 74 Cb -0.11 -0.26 0.39 0.00 1.01 0.00 0.00 42.92 43.95 1smg s ASP 74 CO 0.08 -0.45 1.68 0.15 0.21 0.00 0.00 175.17 176.84 1smg h PHE 75 N 2.00 0.18 -0.85 4.23 3.57 -1.99 0.27 116.94 124.34 1smg h PHE 75 Ca -0.42 0.04 0.10 0.00 3.53 0.00 0.00 57.97 61.23 1smg h PHE 75 Cb 1.24 0.03 -0.06 0.00 2.79 0.00 0.00 35.95 39.95 1smg h PHE 75 CO 0.68 -0.10 0.55 0.93 -2.23 0.00 0.00 178.31 178.14 1smg h GLU 76 N 0.23 0.76 0.00 1.11 5.08 -1.95 0.66 114.58 120.46 1smg h GLU 76 Ca 0.38 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.69 1smg h GLU 76 Cb 0.62 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.70 1smg h GLU 76 CO -0.50 0.50 -0.20 0.93 -1.00 0.00 0.00 179.01 178.74 1smg h GLU 77 N 0.78 0.00 -0.35 2.33 5.08 -0.94 -3.29 114.58 118.20 1smg h GLU 77 Ca 0.40 0.00 -0.09 0.00 -1.00 0.00 0.00 59.36 58.67 1smg h GLU 77 Cb 0.47 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.71 1smg h GLU 77 CO -0.16 0.00 -0.12 0.35 -1.00 0.00 0.00 179.01 178.08 1smg h PHE 78 N 0.00 0.79 -0.44 4.33 3.04 0.16 -2.46 116.94 122.35 1smg h PHE 78 Ca 0.00 -0.18 0.13 0.00 3.98 0.00 0.00 57.97 61.90 1smg h PHE 78 Cb 0.91 -0.19 -0.02 0.00 2.56 0.00 0.00 35.95 39.22 1smg h PHE 78 CO 0.00 0.87 0.43 -0.07 -2.02 0.00 0.00 178.31 177.52 1smg h LEU 79 N 0.48 0.00 -0.15 0.59 3.38 -1.56 0.01 115.31 118.05 1smg h LEU 79 Ca 0.08 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.99 1smg h LEU 79 Cb 0.63 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.38 1smg h LEU 79 CO 0.04 0.00 -0.15 0.58 0.09 0.00 0.00 178.44 179.00 1smg h VAL 80 N 0.00 1.34 -1.00 1.22 2.07 -1.61 -2.04 116.25 116.23 1smg h VAL 80 Ca 0.21 -1.31 0.20 0.00 0.82 0.00 0.00 66.70 66.62 1smg h VAL 80 Cb 1.08 1.85 -0.11 0.00 -1.52 0.00 0.00 31.29 32.59 1smg h VAL 80 CO -0.00 0.39 0.60 0.24 0.02 0.00 0.00 177.57 178.82 1smg h MET 81 N 0.01 0.72 0.15 1.57 2.86 -1.00 0.83 114.93 120.08 1smg h MET 81 Ca 0.02 -0.04 -0.01 0.00 -2.06 0.00 0.00 59.70 57.61 1smg h MET 81 Cb 0.68 -0.16 0.00 0.00 0.06 0.00 0.00 31.60 32.18 1smg h MET 81 CO 0.04 0.47 -0.07 0.52 1.06 0.00 0.00 176.91 178.93 1smg h MET 82 N 0.74 -0.20 0.00 1.72 2.86 -1.44 -2.91 114.93 115.70 1smg h MET 82 Ca 0.59 0.01 0.00 0.00 -2.06 0.00 0.00 59.70 58.24 1smg h MET 82 Cb 0.94 0.04 0.00 0.00 0.06 0.00 0.00 31.60 32.64 1smg h MET 82 CO -0.40 0.24 0.14 0.28 1.06 0.00 0.00 176.91 178.23 1smg h VAL 83 N -0.77 0.00 0.22 -2.22 2.07 -0.60 -1.82 116.25 113.14 1smg h VAL 83 Ca -0.02 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.49 1smg h VAL 83 Cb 0.53 0.59 0.00 0.00 -1.52 0.00 0.00 31.29 30.89 1smg h VAL 83 CO 0.03 0.00 -0.11 -0.09 0.02 0.00 0.00 177.57 177.43 1smg h ARG 84 N 0.00 -0.29 -0.62 1.57 9.65 -0.65 -2.65 114.38 121.39 1smg h ARG 84 Ca 0.00 0.02 -0.04 0.00 -1.10 0.00 0.00 59.98 58.86 1smg h ARG 84 Cb 0.28 0.07 -0.03 0.00 -1.39 0.00 0.00 29.97 28.89 1smg h ARG 84 CO 0.00 -0.19 0.25 1.96 2.80 0.00 0.00 179.97 184.79 1smg h GLN 85 N -0.38 0.92 -0.24 0.20 7.50 -1.56 0.92 115.11 122.47 1smg h GLN 85 Ca -0.03 -0.17 0.02 0.00 0.50 0.00 0.00 58.65 58.98 1smg h GLN 85 Cb 0.23 -0.15 -0.04 0.00 0.05 0.00 0.00 27.48 27.57 1smg h GLN 85 CO 0.05 0.78 -0.22 0.52 -1.50 0.00 0.00 178.83 178.46 1smg h MET 86 N 0.86 -0.10 -1.54 1.46 2.86 -1.41 -3.04 114.93 114.03 1smg h MET 86 Ca 0.21 0.01 -0.59 0.00 -2.06 0.00 0.00 59.70 57.27 1smg h MET 86 Cb 0.20 0.02 -0.42 0.00 0.06 0.00 0.00 31.60 31.47 1smg h MET 86 CO -0.02 -0.07 -0.74 0.36 1.06 0.00 0.00 176.91 177.51 1smg n LYS 87 N -3.78 3.37 -0.12 1.72 2.85 -1.00 -4.82 118.16 116.38 1smg n LYS 87 Ca -0.01 -4.50 -0.11 0.00 -1.05 0.00 0.00 58.31 52.65 1smg n LYS 87 Cb 0.12 -2.23 -0.02 0.00 -0.65 0.00 0.00 35.03 32.25 1smg n LYS 87 CO 0.00 0.00 0.00 1.49 -0.05 0.00 0.00 177.40 178.84 1smg h GLU 88 N 2.60 0.69 -0.23 -1.58 4.22 0.10 -3.44 114.58 116.94 1smg h GLU 88 Ca 0.29 -0.25 0.13 0.00 0.08 0.00 0.00 59.36 59.60 1smg h GLU 88 Cb 0.91 -0.04 -0.17 0.00 0.50 0.00 0.00 28.75 29.94 1smg h GLU 88 CO 0.84 0.83 -0.12 -0.51 -2.18 0.00 0.00 179.01 177.88 1smg s ASP 89 N -6.27 -0.35 0.00 1.04 1.01 -1.26 -5.05 116.67 105.79 1smg s ASP 89 Ca -0.13 -0.17 0.00 0.00 0.71 0.00 0.00 52.55 52.96 1smg s ASP 89 Cb 0.09 0.47 0.00 0.00 1.01 0.00 0.00 42.92 44.49 1smg s ASP 89 CO 0.80 -0.04 0.00 0.00 0.21 0.00 0.00 175.17 176.14