#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smg s SER 2 N 0.00 -0.74 -0.72 0.00 0.15 -1.26 -5.10 113.70 106.03 1smg s SER 2 Ca 0.00 1.23 -0.26 0.00 0.70 0.00 0.00 55.95 57.62 1smg s SER 2 Cb 0.00 1.17 0.04 0.00 -1.71 0.00 0.00 66.02 65.51 1smg s SER 2 CO 0.00 -0.22 1.22 -0.04 1.20 0.00 0.00 173.24 175.40 1smg s MET 3 N 1.64 3.19 0.42 5.44 1.00 -1.26 -4.99 119.30 124.75 1smg s MET 3 Ca -0.09 -0.31 -0.26 0.00 0.00 0.00 0.00 55.69 55.03 1smg s MET 3 Cb -0.07 -4.18 -0.09 0.00 0.00 0.00 0.00 34.83 30.49 1smg s MET 3 CO -0.17 -2.07 1.35 0.95 0.00 0.00 0.00 175.02 175.09 1smg s THR 4 N 5.41 2.42 0.64 2.05 -4.23 -1.26 -4.85 115.64 115.83 1smg s THR 4 Ca 0.33 0.38 0.37 0.00 -1.18 0.00 0.00 61.69 61.59 1smg s THR 4 Cb -0.09 -3.22 0.39 0.00 1.34 0.00 0.00 72.50 70.91 1smg s THR 4 CO 0.15 0.06 2.23 0.44 -0.54 0.00 0.00 174.62 176.95 1smg h ASP 5 N 2.58 0.00 -0.31 3.99 5.19 -1.99 -1.51 116.42 124.36 1smg h ASP 5 Ca -0.50 0.00 -0.01 0.00 -0.62 0.00 0.00 57.03 55.90 1smg h ASP 5 Cb 1.25 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 40.75 1smg h ASP 5 CO 0.62 0.00 0.17 -0.61 -3.12 0.00 0.00 179.24 176.30 1smg h GLN 6 N 0.00 0.44 0.00 3.56 4.15 -2.01 -1.82 115.11 119.43 1smg h GLN 6 Ca 0.02 -0.05 0.00 0.00 0.77 0.00 0.00 58.65 59.38 1smg h GLN 6 Cb 0.21 -0.08 0.00 0.00 0.21 0.00 0.00 27.48 27.82 1smg h GLN 6 CO -0.00 0.38 0.00 1.96 -1.93 0.00 0.00 178.83 179.24 1smg h GLN 7 N 0.38 0.00 0.19 1.69 4.20 -1.61 -2.92 115.11 117.04 1smg h GLN 7 Ca 0.11 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.81 1smg h GLN 7 Cb 0.07 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.85 1smg h GLN 7 CO -0.02 0.00 -0.09 0.00 -0.67 0.00 0.00 178.83 178.05 1smg h ALA 8 N 2.35 -0.25 -0.49 3.87 0.00 -0.93 -2.35 119.26 121.45 1smg h ALA 8 Ca 0.00 -0.22 -0.10 0.00 0.00 0.00 0.00 54.91 54.59 1smg h ALA 8 Cb 0.74 0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.60 1smg h ALA 8 CO 0.00 -0.37 -0.09 0.93 0.00 0.00 0.00 179.25 179.72 1smg h GLU 9 N -0.80 0.90 -0.52 0.00 5.08 -1.48 -1.88 114.58 115.88 1smg h GLU 9 Ca -0.03 -0.30 0.05 0.00 -1.00 0.00 0.00 59.36 58.08 1smg h GLU 9 Cb 0.52 -0.07 -0.05 0.00 0.50 0.00 0.00 28.75 29.65 1smg h GLU 9 CO 0.04 0.95 0.26 0.00 -1.00 0.00 0.00 179.01 179.26 1smg h ALA 10 N 1.08 0.67 -0.15 3.43 0.00 -1.56 -0.58 119.26 122.15 1smg h ALA 10 Ca 0.13 0.03 -0.11 0.00 0.00 0.00 0.00 54.91 54.96 1smg h ALA 10 Cb 0.61 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 1smg h ALA 10 CO 0.04 -0.09 -0.38 0.00 0.00 0.00 0.00 179.25 178.82 1smg h ARG 11 N 0.50 0.33 -0.05 0.00 3.08 -1.21 -0.97 114.38 116.06 1smg h ARG 11 Ca 0.23 -0.15 -0.07 0.00 0.07 0.00 0.00 59.98 60.07 1smg h ARG 11 Cb 0.16 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.19 1smg h ARG 11 CO -0.17 0.66 -0.28 0.00 -1.07 0.00 0.00 179.97 179.11 1smg h ALA 12 N 1.32 1.44 0.00 0.04 0.00 -0.39 -2.58 119.26 119.10 1smg h ALA 12 Ca 0.03 -0.28 -0.12 0.00 0.00 0.00 0.00 54.91 54.54 1smg h ALA 12 Cb 0.79 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.50 1smg h ALA 12 CO 0.06 0.41 -1.07 0.35 0.00 0.00 0.00 179.25 179.00 1smg h PHE 13 N 0.08 0.00 -3.46 0.00 3.04 -0.78 -3.44 116.94 112.38 1smg h PHE 13 Ca 0.01 0.00 -0.60 0.00 3.98 0.00 0.00 57.97 61.36 1smg h PHE 13 Cb 0.55 0.00 -0.11 0.00 2.56 0.00 0.00 35.95 38.95 1smg h PHE 13 CO 0.00 0.43 -0.14 -0.51 -2.02 0.00 0.00 178.31 176.07 1smg s LEU 14 N -5.87 4.16 0.50 0.59 1.43 -0.40 -5.07 118.68 114.02 1smg s LEU 14 Ca -0.00 0.59 -0.09 0.00 -1.03 0.00 0.00 54.13 53.60 1smg s LEU 14 Cb 0.08 -2.59 -0.05 0.00 0.03 0.00 0.00 46.19 43.67 1smg s LEU 14 CO 0.79 -0.10 0.86 -0.44 0.23 0.00 0.00 176.35 177.68 1smg s SER 15 N 1.04 6.35 0.40 2.29 0.01 -1.26 -4.81 113.70 117.72 1smg s SER 15 Ca 0.21 1.15 0.27 0.00 1.31 0.00 0.00 55.95 58.90 1smg s SER 15 Cb -0.15 -2.34 1.48 0.00 0.21 0.00 0.00 66.02 65.21 1smg s SER 15 CO 0.09 -0.61 1.83 -0.08 0.41 0.00 0.00 173.24 174.88 1smg h GLU 16 N 0.39 0.00 0.50 12.44 4.81 -1.97 -1.64 114.58 129.10 1smg h GLU 16 Ca -0.46 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 58.74 1smg h GLU 16 Cb 1.20 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.58 1smg h GLU 16 CO 0.62 0.00 -0.24 0.93 -0.73 0.00 0.00 179.01 179.59 1smg h GLU 17 N 0.00 -0.64 -0.28 1.92 3.07 -2.00 -1.98 114.58 114.67 1smg h GLU 17 Ca 0.00 0.04 -0.15 0.00 -0.50 0.00 0.00 59.36 58.75 1smg h GLU 17 Cb 0.00 0.15 -0.00 0.00 -0.84 0.00 0.00 28.75 28.06 1smg h GLU 17 CO 0.00 -0.43 -0.41 0.52 -1.40 0.00 0.00 179.01 177.29 1smg h MET 18 N -0.89 0.77 -0.90 2.33 2.86 -1.91 -2.98 114.93 114.22 1smg h MET 18 Ca -0.07 -0.46 0.19 0.00 -2.06 0.00 0.00 59.70 57.30 1smg h MET 18 Cb 0.51 0.04 -0.07 0.00 0.06 0.00 0.00 31.60 32.14 1smg h MET 18 CO 0.11 1.09 0.59 0.82 1.06 0.00 0.00 176.91 180.58 1smg h ILE 19 N 0.52 0.72 -0.69 -1.22 2.04 -1.40 0.21 117.51 117.70 1smg h ILE 19 Ca 0.03 -0.17 -0.03 0.00 1.00 0.00 0.00 64.86 65.69 1smg h ILE 19 Cb 1.01 0.19 -0.03 0.00 -0.74 0.00 0.00 36.82 37.24 1smg h ILE 19 CO 0.10 0.09 0.30 0.00 0.00 0.00 0.00 178.15 178.64 1smg h ALA 20 N 1.61 1.24 -0.38 1.87 0.00 -1.19 -2.06 119.26 120.35 1smg h ALA 20 Ca 0.47 -0.16 -0.15 0.00 0.00 0.00 0.00 54.91 55.08 1smg h ALA 20 Cb 1.04 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.55 1smg h ALA 20 CO -0.20 0.57 -0.33 0.93 0.00 0.00 0.00 179.25 180.22 1smg h GLU 21 N 0.98 0.90 -0.83 0.00 4.39 -0.66 -2.99 114.58 116.38 1smg h GLU 21 Ca 0.24 -0.46 0.00 0.00 0.34 0.00 0.00 59.36 59.48 1smg h GLU 21 Cb 0.15 0.01 -0.04 0.00 -0.10 0.00 0.00 28.75 28.76 1smg h GLU 21 CO -0.03 1.11 0.53 0.74 -1.16 0.00 0.00 179.01 180.20 1smg h PHE 22 N 0.71 1.07 0.00 4.33 0.04 -0.95 -0.45 116.94 121.70 1smg h PHE 22 Ca 0.07 0.01 -0.01 0.00 2.80 0.00 0.00 57.97 60.84 1smg h PHE 22 Cb 0.92 -0.36 -0.00 0.00 2.20 0.00 0.00 35.95 38.71 1smg h PHE 22 CO 0.06 0.69 -0.05 -0.22 -0.60 0.00 0.00 178.31 178.19 1smg h LYS 23 N 1.14 0.00 -0.20 1.51 1.63 -1.24 -1.43 116.57 117.98 1smg h LYS 23 Ca 0.30 0.00 -0.19 0.00 -0.85 0.00 0.00 60.65 59.91 1smg h LYS 23 Cb -0.10 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.54 1smg h LYS 23 CO -0.06 0.05 -0.63 0.00 -3.45 0.00 0.00 179.45 175.36 1smg h ALA 24 N 1.95 0.50 0.00 5.00 0.00 -1.03 -3.08 119.26 122.61 1smg h ALA 24 Ca -0.00 -0.55 -0.12 0.00 0.00 0.00 0.00 54.91 54.24 1smg h ALA 24 Cb 0.15 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 1smg h ALA 24 CO 0.01 0.69 -0.58 0.00 0.00 0.00 0.00 179.25 179.37 1smg h ALA 25 N 0.76 0.69 0.68 0.00 0.00 -1.25 -3.23 119.26 116.90 1smg h ALA 25 Ca -0.01 -0.53 -0.03 0.00 0.00 0.00 0.00 54.91 54.34 1smg h ALA 25 Cb 1.22 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.92 1smg h ALA 25 CO 0.13 0.73 -0.36 0.35 0.00 0.00 0.00 179.25 180.09 1smg h PHE 26 N 0.00 -0.95 0.00 0.00 3.57 -1.21 -1.34 116.94 117.01 1smg h PHE 26 Ca -0.01 -0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.48 1smg h PHE 26 Cb 1.35 0.33 0.00 0.00 2.79 0.00 0.00 35.95 40.41 1smg h PHE 26 CO 0.00 -0.57 0.16 -0.44 -2.23 0.00 0.00 178.31 175.24 1smg h ASP 27 N -0.96 0.00 0.00 0.41 5.19 -1.66 -2.98 116.42 116.42 1smg h ASP 27 Ca -0.09 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.32 1smg h ASP 27 Cb 0.75 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.26 1smg h ASP 27 CO 0.13 0.00 0.00 0.80 -3.12 0.00 0.00 179.24 177.05 1smg n MET 28 N -2.56 0.00 -0.68 3.56 1.56 -0.51 -2.70 117.12 115.79 1smg n MET 28 Ca -0.02 0.44 -0.07 0.00 -0.27 0.00 0.00 57.70 57.78 1smg n MET 28 Cb 0.20 -1.39 0.02 0.00 2.15 0.00 0.00 33.22 34.20 1smg n MET 28 CO 0.00 0.00 0.00 1.97 -0.73 0.00 0.00 175.97 177.21 1smg n PHE 29 N -1.75 0.68 -2.88 1.12 -1.74 -1.13 -4.43 117.46 107.32 1smg n PHE 29 Ca 0.00 -1.43 -0.27 0.00 -0.56 0.00 0.00 57.45 55.19 1smg n PHE 29 Cb 0.00 -0.71 -0.03 0.00 1.52 0.00 0.00 39.48 40.26 1smg n PHE 29 CO 0.00 0.00 0.00 -0.25 -0.56 0.00 0.00 176.76 175.95 1smg n ASP 30 N 1.00 4.51 0.08 5.98 8.00 -1.10 -4.78 116.55 130.25 1smg n ASP 30 Ca 0.13 -3.69 -0.01 0.00 0.71 0.00 0.00 54.79 51.93 1smg n ASP 30 Cb 0.54 -0.55 0.25 0.00 -0.02 0.00 0.00 41.12 41.34 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1smg h ALA 31 N 2.92 1.19 0.00 2.24 0.00 -1.82 -2.38 119.26 121.41 1smg h ALA 31 Ca 0.15 -0.36 -0.01 0.00 0.00 0.00 0.00 54.91 54.69 1smg h ALA 31 Cb 0.56 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.25 1smg h ALA 31 CO 0.82 0.53 -0.06 0.22 0.00 0.00 0.00 179.25 180.76 1smg h ASP 32 N 0.25 0.00 -0.26 0.00 3.58 -1.97 -3.46 116.42 114.55 1smg h ASP 32 Ca 0.03 0.00 -0.11 0.00 0.42 0.00 0.00 57.03 57.37 1smg h ASP 32 Cb 0.69 0.00 -0.04 0.00 1.72 0.00 0.00 39.33 41.70 1smg h ASP 32 CO 0.05 0.06 -0.10 0.61 -2.88 0.00 0.00 179.24 176.98 1smg n GLY 33 N 0.96 0.64 0.25 -0.78 0.00 -0.90 -4.82 105.19 100.53 1smg n GLY 33 Ca 0.03 -0.10 0.07 0.00 0.00 0.00 0.00 46.02 46.03 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 0.00 -0.02 0.00 -1.90 -3.45 103.07 97.70 1smg h GLY 34 Ca -0.11 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.22 1smg h GLY 34 CO 0.16 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.31 1smg n GLY 35 N -1.30 0.85 3.64 4.60 0.00 -1.26 -5.07 105.19 106.64 1smg n GLY 35 Ca -0.03 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.89 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 -1.61 -0.57 -0.03 1.61 -4.77 -1.26 -2.97 116.67 107.09 1smg s ASP 36 Ca 0.00 1.08 -0.00 0.00 -3.30 0.00 0.00 52.55 50.33 1smg s ASP 36 Cb 0.00 1.10 -0.04 0.00 -1.09 0.00 0.00 42.92 42.90 1smg s ASP 36 CO 0.00 -0.18 0.03 0.27 0.70 0.00 0.00 175.17 175.98 1smg s ILE 37 N 0.37 4.38 0.21 2.11 -0.00 -0.87 -4.73 121.20 122.67 1smg s ILE 37 Ca 0.01 -0.44 -0.30 0.00 -0.00 0.00 0.00 60.65 59.92 1smg s ILE 37 Cb -0.05 -2.94 -0.16 0.00 -0.00 0.00 0.00 42.46 39.31 1smg s ILE 37 CO -0.05 0.43 0.88 -0.24 -0.00 0.00 0.00 174.94 175.96 1smg n SER 38 N 1.54 0.29 0.28 4.36 2.88 -1.26 -2.38 113.62 119.33 1smg n SER 38 Ca -0.15 1.15 0.18 0.00 -1.33 0.00 0.00 58.87 58.72 1smg n SER 38 Cb 0.53 -1.12 0.97 0.00 -0.75 0.00 0.00 64.21 63.84 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 1.88 0.00 -0.87 2.46 1.35 -1.85 -1.12 112.91 114.76 1smg h THR 39 Ca -0.37 0.00 0.10 0.00 -0.55 0.00 0.00 66.41 65.59 1smg h THR 39 Cb 1.38 0.79 -0.06 0.00 -1.73 0.00 0.00 68.15 68.53 1smg h THR 39 CO 0.62 0.00 0.56 0.11 -0.25 0.00 0.00 175.52 176.56 1smg h LYS 40 N 0.00 0.81 0.00 4.72 1.57 -1.86 0.64 116.57 122.45 1smg h LYS 40 Ca 0.00 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.73 1smg h LYS 40 Cb 0.05 -0.18 0.00 0.00 0.08 0.00 0.00 32.23 32.18 1smg h LYS 40 CO 0.00 0.54 -0.79 0.00 -0.57 0.00 0.00 179.45 178.62 1smg h ALA 41 N 1.57 0.54 -1.05 3.86 0.00 -1.53 -3.34 119.26 119.31 1smg h ALA 41 Ca 0.41 0.00 0.29 0.00 0.00 0.00 0.00 54.91 55.61 1smg h ALA 41 Cb 0.44 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 18.18 1smg h ALA 41 CO -0.17 0.00 0.74 -0.07 0.00 0.00 0.00 179.25 179.75 1smg h LEU 42 N 0.00 0.12 -0.44 0.00 -0.00 -0.73 0.31 115.31 114.57 1smg h LEU 42 Ca 0.00 0.02 -0.16 0.00 -0.00 0.00 0.00 57.88 57.74 1smg h LEU 42 Cb 0.87 0.00 -0.00 0.00 -0.00 0.00 0.00 40.66 41.52 1smg h LEU 42 CO 0.00 0.03 -0.47 1.23 -0.00 0.00 0.00 178.44 179.22 1smg h GLY 43 N 0.11 0.85 0.79 0.83 0.00 -1.68 -2.31 103.07 101.67 1smg h GLY 43 Ca 0.53 -0.93 -0.02 0.00 0.00 0.00 0.00 47.33 46.91 1smg h GLY 43 CO -0.08 0.84 0.01 0.00 0.00 0.00 0.00 176.54 177.31 1smg h THR 44 N 0.62 1.23 -0.24 4.70 1.03 -0.65 -2.35 112.91 117.25 1smg h THR 44 Ca 0.03 -0.72 0.07 0.00 -0.01 0.00 0.00 66.41 65.78 1smg h THR 44 Cb 1.05 1.48 -0.01 0.00 -1.07 0.00 0.00 68.15 69.60 1smg h THR 44 CO 0.10 0.21 0.17 0.58 -0.01 0.00 0.00 175.52 176.57 1smg h VAL 45 N -0.04 0.89 -0.90 0.00 2.07 -1.36 -0.69 116.25 116.20 1smg h VAL 45 Ca 0.03 -0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.61 1smg h VAL 45 Cb 0.31 0.87 -0.06 0.00 -1.52 0.00 0.00 31.29 30.90 1smg h VAL 45 CO 0.00 0.00 0.59 0.24 0.02 0.00 0.00 177.57 178.42 1smg h MET 46 N 0.01 1.02 0.00 1.57 2.86 -0.84 -1.00 114.93 118.55 1smg h MET 46 Ca 0.11 -0.06 -0.12 0.00 -2.06 0.00 0.00 59.70 57.58 1smg h MET 46 Cb 0.43 -0.23 -0.02 0.00 0.06 0.00 0.00 31.60 31.85 1smg h MET 46 CO -0.00 0.67 -0.65 0.00 1.06 0.00 0.00 176.91 177.99 1smg h ARG 47 N 1.05 0.00 -0.41 1.72 3.08 0.12 -0.15 114.38 119.78 1smg h ARG 47 Ca 0.38 0.00 -0.05 0.00 0.07 0.00 0.00 59.98 60.39 1smg h ARG 47 Cb 0.16 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.19 1smg h ARG 47 CO -0.14 0.48 0.06 0.52 -1.07 0.00 0.00 179.97 179.83 1smg h MET 48 N 0.00 0.63 0.00 0.04 2.86 -0.69 -2.48 114.93 115.28 1smg h MET 48 Ca -0.03 -0.12 -0.03 0.00 -2.06 0.00 0.00 59.70 57.46 1smg h MET 48 Cb 1.42 -0.10 -0.01 0.00 0.06 0.00 0.00 31.60 32.98 1smg h MET 48 CO 0.06 0.60 -1.07 -0.07 1.06 0.00 0.00 176.91 177.49 1smg h LEU 49 N 0.61 0.00 0.00 1.22 3.38 -1.48 -3.48 115.31 115.55 1smg h LEU 49 Ca 0.13 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.10 1smg h LEU 49 Cb 0.29 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.04 1smg h LEU 49 CO 0.00 0.11 0.00 0.61 0.09 0.00 0.00 178.44 179.25 1smg n GLY 50 N 1.22 0.75 0.00 0.83 0.00 -0.93 -5.13 105.19 101.93 1smg n GLY 50 Ca -0.02 -0.62 0.00 0.00 0.00 0.00 0.00 46.02 45.38 1smg n GLY 50 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1smg n GLN 51 N 0.00 0.00 -3.34 1.61 7.27 -0.10 -4.92 117.38 117.91 1smg n GLN 51 Ca 0.00 0.00 -0.25 0.00 0.07 0.00 0.00 57.00 56.82 1smg n GLN 51 Cb 0.00 0.00 -0.09 0.00 2.41 0.00 0.00 30.24 32.56 1smg n GLN 51 CO 0.00 0.00 0.00 0.27 0.07 0.00 0.00 177.06 177.40 1smg n ASN 52 N 0.00 -0.64 -4.85 1.69 6.94 -1.26 -1.38 115.26 115.76 1smg n ASN 52 Ca 0.00 -2.43 -0.30 0.00 -0.02 0.00 0.00 54.58 51.83 1smg n ASN 52 Cb 0.00 -0.41 0.06 0.00 -2.36 0.00 0.00 39.78 37.07 1smg n ASN 52 CO 0.00 0.00 0.00 -2.16 -1.03 0.00 0.00 177.26 174.07 1smg s PRO 53 N 0.03 2.63 0.45 -0.53 0.04 -1.26 -5.03 135.00 131.33 1smg s PRO 53 Ca 0.33 0.55 -0.22 0.00 0.04 0.00 0.00 61.00 61.70 1smg s PRO 53 Cb 0.05 -1.99 -0.09 0.00 0.04 0.00 0.00 34.50 32.51 1smg s PRO 53 CO -0.19 -1.22 1.05 -0.08 0.04 0.00 0.00 177.00 176.61 1smg s THR 54 N -3.28 3.73 0.48 1.26 -1.32 -1.26 -4.87 115.64 110.38 1smg s THR 54 Ca 0.59 1.18 0.28 0.00 -1.21 0.00 0.00 61.69 62.52 1smg s THR 54 Cb -0.12 -3.54 0.28 0.00 -1.51 0.00 0.00 72.50 67.61 1smg s THR 54 CO 0.53 -0.13 1.83 0.11 -2.21 0.00 0.00 174.62 174.74 1smg h LYS 55 N 1.94 0.00 0.25 7.08 1.57 -1.98 -2.10 116.57 123.34 1smg h LYS 55 Ca -0.49 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.28 1smg h LYS 55 Cb 1.22 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.53 1smg h LYS 55 CO 0.60 0.00 -0.12 0.93 -0.57 0.00 0.00 179.45 180.29 1smg h GLU 56 N 0.00 -0.33 0.00 3.15 4.39 -2.01 -1.93 114.58 117.85 1smg h GLU 56 Ca 0.00 0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.72 1smg h GLU 56 Cb 0.54 0.07 0.00 0.00 -0.10 0.00 0.00 28.75 29.27 1smg h GLU 56 CO 0.00 -0.22 0.00 -0.85 -1.16 0.00 0.00 179.01 176.78 1smg n GLU 57 N -2.94 0.19 0.25 2.33 0.28 -1.03 -3.27 120.64 116.45 1smg n GLU 57 Ca -0.04 0.42 -0.12 0.00 -0.16 0.00 0.00 57.16 57.26 1smg n GLU 57 Cb 0.13 -1.86 -0.06 0.00 1.43 0.00 0.00 31.44 31.08 1smg n GLU 57 CO 0.00 0.00 0.00 1.25 -0.16 0.00 0.00 177.13 178.22 1smg h LEU 58 N 0.00 -0.58 -0.47 -1.84 7.12 -1.14 -0.73 115.31 117.67 1smg h LEU 58 Ca 0.00 -0.04 0.09 0.00 0.13 0.00 0.00 57.88 58.06 1smg h LEU 58 Cb 0.35 0.15 -0.07 0.00 -0.53 0.00 0.00 40.66 40.56 1smg h LEU 58 CO 0.00 -0.18 0.03 -0.78 -0.13 0.00 0.00 178.44 177.39 1smg h ASP 59 N -1.11 -0.13 -0.71 1.25 3.58 -1.34 0.97 116.42 118.93 1smg h ASP 59 Ca -0.07 0.10 0.02 0.00 0.42 0.00 0.00 57.03 57.51 1smg h ASP 59 Cb 0.58 0.17 -0.04 0.00 1.72 0.00 0.00 39.33 41.76 1smg h ASP 59 CO 0.12 -0.03 0.47 0.00 -2.88 0.00 0.00 179.24 176.91 1smg h ALA 60 N 1.40 1.56 0.61 -0.78 0.00 -1.58 -1.98 119.26 118.50 1smg h ALA 60 Ca 0.24 -0.04 -0.03 0.00 0.00 0.00 0.00 54.91 55.08 1smg h ALA 60 Cb 0.34 -0.26 0.01 0.00 0.00 0.00 0.00 17.79 17.88 1smg h ALA 60 CO -0.37 0.38 -0.29 0.82 0.00 0.00 0.00 179.25 179.79 1smg h ILE 61 N 0.90 0.00 -0.92 0.00 2.04 0.74 -2.17 117.51 118.09 1smg h ILE 61 Ca 0.28 -0.05 0.27 0.00 1.00 0.00 0.00 64.86 66.36 1smg h ILE 61 Cb 0.00 0.00 -0.04 0.00 -0.74 0.00 0.00 36.82 36.05 1smg h ILE 61 CO -0.07 0.00 0.78 0.40 0.00 0.00 0.00 178.15 179.26 1smg h ILE 62 N -0.87 0.33 0.41 -0.67 2.04 -1.11 -0.18 117.51 117.47 1smg h ILE 62 Ca -0.08 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.76 1smg h ILE 62 Cb 0.63 0.42 0.00 0.00 -0.74 0.00 0.00 36.82 37.13 1smg h ILE 62 CO 0.14 0.00 -0.20 -0.33 0.00 0.00 0.00 178.15 177.76 1smg h GLU 63 N 0.00 -0.53 0.00 2.37 5.08 -0.76 0.28 114.58 121.02 1smg h GLU 63 Ca 0.44 0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.83 1smg h GLU 63 Cb 2.00 0.12 0.00 0.00 0.50 0.00 0.00 28.75 31.37 1smg h GLU 63 CO -0.00 -0.22 0.00 0.39 -1.00 0.00 0.00 179.01 178.17 1smg n GLU 64 N -5.20 0.10 0.02 2.33 -0.58 -0.19 -1.68 120.64 115.44 1smg n GLU 64 Ca -0.10 0.44 0.00 0.00 -0.42 0.00 0.00 57.16 57.09 1smg n GLU 64 Cb 0.29 -1.74 -0.10 0.00 -0.57 0.00 0.00 31.44 29.33 1smg n GLU 64 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1smg n VAL 65 N -1.94 1.09 -2.49 2.62 0.31 -0.55 -4.45 118.33 112.92 1smg n VAL 65 Ca 0.01 -0.69 -0.43 0.00 -0.01 0.00 0.00 64.34 63.23 1smg n VAL 65 Cb 0.13 -0.63 0.01 0.00 -0.91 0.00 0.00 33.84 32.44 1smg n VAL 65 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1smg n ASP 66 N -2.81 5.38 0.30 4.52 8.00 0.06 -4.74 116.55 127.26 1smg n ASP 66 Ca -0.11 -3.17 0.17 0.00 0.71 0.00 0.00 54.79 52.38 1smg n ASP 66 Cb 0.84 -1.43 0.92 0.00 -0.02 0.00 0.00 41.12 41.42 1smg n ASP 66 CO 0.00 0.00 0.00 -0.33 -0.39 0.00 0.00 177.20 176.48 1smg h GLU 67 N 5.70 0.00 0.00 -1.24 4.39 -1.78 -2.74 114.58 118.91 1smg h GLU 67 Ca 0.35 0.00 -0.33 0.00 0.34 0.00 0.00 59.36 59.72 1smg h GLU 67 Cb 0.63 0.00 -0.06 0.00 -0.10 0.00 0.00 28.75 29.22 1smg h GLU 67 CO 1.56 0.04 -2.24 -0.40 -1.16 0.00 0.00 179.01 176.81 1smg n ASP 68 N -3.47 0.75 -0.30 1.42 5.68 -1.26 -5.02 116.55 114.35 1smg n ASP 68 Ca -0.02 -0.01 0.00 0.00 -0.50 0.00 0.00 54.79 54.26 1smg n ASP 68 Cb 0.16 0.81 0.00 0.00 -1.14 0.00 0.00 41.12 40.94 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 1.95 0.95 0.08 6.12 0.00 -1.03 -4.94 105.19 108.30 1smg n GLY 69 Ca -0.30 -0.51 0.12 0.00 0.00 0.00 0.00 46.02 45.32 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 1.13 0.48 0.00 1.61 3.41 -1.26 -4.86 113.62 114.13 1smg n SER 70 Ca 0.00 0.58 0.00 0.00 -0.26 0.00 0.00 58.87 59.19 1smg n SER 70 Cb 0.36 -0.70 0.00 0.00 -0.26 0.00 0.00 64.21 63.61 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 0.61 0.75 2.93 5.00 0.00 -1.26 -5.02 105.19 108.20 1smg n GLY 71 Ca 0.04 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.93 1smg n GLY 71 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1smg n THR 72 N -2.27 0.00 -4.58 2.61 -2.24 -1.26 -3.32 114.28 103.22 1smg n THR 72 Ca 0.00 -1.59 -0.23 0.00 -2.27 0.00 0.00 64.05 59.96 1smg n THR 72 Cb 0.00 0.96 -0.16 0.00 -2.10 0.00 0.00 70.33 69.03 1smg n THR 72 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 1smg s ILE 73 N -2.79 1.08 0.53 2.28 -1.09 -1.00 -4.77 121.20 115.45 1smg s ILE 73 Ca 0.26 -0.50 0.08 0.00 -2.23 0.00 0.00 60.65 58.27 1smg s ILE 73 Cb -0.01 -0.97 0.06 0.00 -1.58 0.00 0.00 42.46 39.96 1smg s ILE 73 CO 0.19 0.33 0.63 1.51 -1.23 0.00 0.00 174.94 176.37 1smg s ASP 74 N 0.33 5.05 0.26 3.58 -4.77 -1.26 -2.06 116.67 117.80 1smg s ASP 74 Ca -0.08 -0.89 -0.02 0.00 -3.30 0.00 0.00 52.55 48.27 1smg s ASP 74 Cb -0.12 0.13 0.48 0.00 -1.09 0.00 0.00 42.92 42.32 1smg s ASP 74 CO 0.02 -1.15 1.78 0.15 0.70 0.00 0.00 175.17 176.67 1smg h PHE 75 N 0.45 0.80 -0.56 2.11 3.57 -1.97 0.10 116.94 121.45 1smg h PHE 75 Ca -0.34 0.03 -0.03 0.00 3.53 0.00 0.00 57.97 61.17 1smg h PHE 75 Cb 1.29 -0.23 -0.03 0.00 2.79 0.00 0.00 35.95 39.77 1smg h PHE 75 CO 0.57 0.24 0.25 0.93 -2.23 0.00 0.00 178.31 178.08 1smg h GLU 76 N 0.69 0.82 0.00 1.11 5.08 -1.94 -1.85 114.58 118.49 1smg h GLU 76 Ca 0.44 -0.14 0.00 0.00 -1.00 0.00 0.00 59.36 58.66 1smg h GLU 76 Cb 0.54 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.65 1smg h GLU 76 CO -0.32 0.69 0.00 0.93 -1.00 0.00 0.00 179.01 179.31 1smg h GLU 77 N 0.76 0.00 0.42 2.33 5.08 -1.50 -3.27 114.58 118.41 1smg h GLU 77 Ca 0.19 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.53 1smg h GLU 77 Cb 0.16 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.41 1smg h GLU 77 CO -0.02 0.00 -0.20 0.35 -1.00 0.00 0.00 179.01 178.14 1smg h PHE 78 N 0.00 -0.53 -1.37 4.33 3.57 0.00 -1.85 116.94 121.09 1smg h PHE 78 Ca 0.00 -0.01 0.43 0.00 3.53 0.00 0.00 57.97 61.92 1smg h PHE 78 Cb 0.54 0.17 -0.11 0.00 2.79 0.00 0.00 35.95 39.35 1smg h PHE 78 CO 0.00 -0.33 0.91 -0.07 -2.23 0.00 0.00 178.31 176.60 1smg h LEU 79 N -0.83 0.21 -0.03 0.59 3.38 -1.58 0.55 115.31 117.60 1smg h LEU 79 Ca -0.06 0.10 -0.01 0.00 0.09 0.00 0.00 57.88 58.00 1smg h LEU 79 Cb 0.44 0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.27 1smg h LEU 79 CO 0.10 -0.11 -0.02 0.58 0.09 0.00 0.00 178.44 179.07 1smg h VAL 80 N 0.10 1.37 -0.72 1.22 2.07 -1.58 -2.10 116.25 116.61 1smg h VAL 80 Ca 0.79 -1.14 0.11 0.00 0.82 0.00 0.00 66.70 67.28 1smg h VAL 80 Cb 2.60 2.08 -0.08 0.00 -1.52 0.00 0.00 31.29 34.37 1smg h VAL 80 CO -0.31 0.30 0.33 -0.03 0.02 0.00 0.00 177.57 177.89 1smg h MET 81 N -0.39 0.51 0.62 1.57 -1.53 0.93 0.20 114.93 116.84 1smg h MET 81 Ca 0.00 -0.03 -0.03 0.00 -3.44 0.00 0.00 59.70 56.20 1smg h MET 81 Cb 0.51 -0.12 0.01 0.00 -0.55 0.00 0.00 31.60 31.45 1smg h MET 81 CO 0.01 0.34 -0.30 0.52 0.14 0.00 0.00 176.91 177.62 1smg h MET 82 N 0.53 -0.80 0.00 0.39 2.07 -1.29 -1.92 114.93 113.92 1smg h MET 82 Ca 0.38 0.05 0.00 0.00 -2.07 0.00 0.00 59.70 58.06 1smg h MET 82 Cb 0.48 0.18 0.00 0.00 -1.87 0.00 0.00 31.60 30.39 1smg h MET 82 CO -0.33 -0.49 0.01 0.28 1.07 0.00 0.00 176.91 177.46 1smg n VAL 83 N -5.39 0.99 -0.17 -2.22 0.31 -0.79 -1.73 118.33 109.32 1smg n VAL 83 Ca -0.12 0.75 -0.08 0.00 -0.01 0.00 0.00 64.34 64.87 1smg n VAL 83 Cb 0.35 -1.75 0.01 0.00 -0.91 0.00 0.00 33.84 31.54 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 0.74 -0.08 5.55 9.65 0.22 -2.84 114.38 127.63 1smg h ARG 84 Ca 0.00 -0.14 0.00 0.00 -1.10 0.00 0.00 59.98 58.74 1smg h ARG 84 Cb 0.02 -0.12 0.00 0.00 -1.39 0.00 0.00 29.97 28.48 1smg h ARG 84 CO 0.00 0.67 0.00 1.04 2.80 0.00 0.00 179.97 184.48 1smg n GLN 85 N -4.55 2.31 0.00 0.20 1.13 -0.71 -4.58 117.38 111.19 1smg n GLN 85 Ca 0.02 -1.96 0.00 0.00 -1.94 0.00 0.00 57.00 53.12 1smg n GLN 85 Cb 0.16 -1.46 0.00 0.00 0.11 0.00 0.00 30.24 29.05 1smg n GLN 85 CO 0.00 0.00 0.00 -1.33 -1.44 0.00 0.00 177.06 174.29 1smg n MET 86 N 1.35 0.00 -3.64 -1.09 2.81 -0.79 -4.74 117.12 111.03 1smg n MET 86 Ca 0.14 0.00 -0.29 0.00 -1.81 0.00 0.00 57.70 55.74 1smg n MET 86 Cb 0.59 -0.59 -0.13 0.00 -0.71 0.00 0.00 33.22 32.38 1smg n MET 86 CO 0.00 0.00 0.00 -1.59 1.51 0.00 0.00 175.97 175.89 1smg s LYS 87 N -0.28 1.04 -0.00 0.03 -2.85 -1.26 -4.90 119.74 111.52 1smg s LYS 87 Ca 0.00 -1.75 0.00 0.00 -1.00 0.00 0.00 55.97 53.22 1smg s LYS 87 Cb 0.00 -2.01 -0.00 0.00 -2.06 0.00 0.00 37.83 33.76 1smg s LYS 87 CO 0.00 -1.17 0.00 -1.91 0.10 0.00 0.00 175.35 172.38 1smg n GLU 88 N 3.76 3.54 -1.44 1.78 4.07 -1.26 -4.68 120.64 126.41 1smg n GLU 88 Ca 0.09 -0.00 -0.27 0.00 -0.06 0.00 0.00 57.16 56.92 1smg n GLU 88 Cb 0.36 -1.01 0.09 0.00 -0.06 0.00 0.00 31.44 30.81 1smg n GLU 88 CO 0.00 0.00 0.00 -3.47 -0.06 0.00 0.00 177.13 173.60 1smg n ASP 89 N -1.96 5.86 0.00 4.31 -0.08 -1.26 -5.20 116.55 118.22 1smg n ASP 89 Ca -0.01 -3.76 0.00 0.00 -1.51 0.00 0.00 54.79 49.51 1smg n ASP 89 Cb 0.46 -0.75 0.00 0.00 2.34 0.00 0.00 41.12 43.18 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32