#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 -3.08 0.00 2.88 -1.26 -5.05 113.62 107.11 1smg n SER 2 Ca 0.00 0.00 -0.18 0.00 -1.33 0.00 0.00 58.87 57.36 1smg n SER 2 Cb 0.00 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 63.44 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 -0.11 0.85 -1.17 -1.46 0.00 -1.26 -5.12 117.12 108.84 1smg n MET 3 Ca 0.00 -2.94 -0.35 0.00 0.00 0.00 0.00 57.70 54.41 1smg n MET 3 Cb 0.00 -1.41 0.11 0.00 0.00 0.00 0.00 33.22 31.92 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 0.90 2.00 0.40 1.12 -2.24 -1.26 -4.82 114.28 110.38 1smg n THR 4 Ca 0.19 -0.29 0.06 0.00 -2.27 0.00 0.00 64.05 61.75 1smg n THR 4 Cb 0.61 -1.03 0.28 0.00 -2.10 0.00 0.00 70.33 68.09 1smg n THR 4 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1smg n ASP 5 N -2.08 0.08 -0.06 3.42 8.00 -1.26 -2.81 116.55 121.84 1smg n ASP 5 Ca 0.12 0.52 -0.11 0.00 0.71 0.00 0.00 54.79 56.03 1smg n ASP 5 Cb 0.50 -0.54 -0.05 0.00 -0.02 0.00 0.00 41.12 41.02 1smg n ASP 5 CO 0.00 0.00 0.00 1.56 -0.39 0.00 0.00 177.20 178.37 1smg h GLN 6 N 0.00 0.30 0.00 -1.24 4.20 -1.99 -1.80 115.11 114.58 1smg h GLN 6 Ca 0.00 -0.06 -0.00 0.00 0.06 0.00 0.00 58.65 58.64 1smg h GLN 6 Cb 0.22 -0.04 -0.00 0.00 0.30 0.00 0.00 27.48 27.95 1smg h GLN 6 CO 0.00 0.40 -0.02 1.96 -0.67 0.00 0.00 178.83 180.50 1smg h GLN 7 N 0.14 0.00 0.25 1.46 4.20 -1.84 -2.49 115.11 116.84 1smg h GLN 7 Ca 0.06 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.76 1smg h GLN 7 Cb 0.22 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.01 1smg h GLN 7 CO -0.00 0.02 -0.12 0.00 -0.67 0.00 0.00 178.83 178.06 1smg h ALA 8 N 1.98 -0.53 -0.25 3.87 0.00 -1.44 -1.83 119.26 121.06 1smg h ALA 8 Ca -0.00 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 54.82 1smg h ALA 8 Cb 0.92 0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.84 1smg h ALA 8 CO 0.00 -0.50 0.09 1.49 0.00 0.00 0.00 179.25 180.33 1smg h GLU 9 N -0.66 0.38 -0.73 0.00 4.22 -1.47 -1.30 114.58 115.03 1smg h GLU 9 Ca -0.03 -0.08 0.09 0.00 0.08 0.00 0.00 59.36 59.42 1smg h GLU 9 Cb 0.26 -0.06 -0.07 0.00 0.50 0.00 0.00 28.75 29.38 1smg h GLU 9 CO 0.06 0.45 0.37 0.00 -2.18 0.00 0.00 179.01 177.70 1smg h ALA 10 N 0.92 1.01 -0.17 2.92 0.00 -1.58 -0.61 119.26 121.75 1smg h ALA 10 Ca 0.08 0.05 -0.12 0.00 0.00 0.00 0.00 54.91 54.92 1smg h ALA 10 Cb 0.22 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 1smg h ALA 10 CO -0.00 -0.03 -0.40 -0.09 0.00 0.00 0.00 179.25 178.73 1smg h ARG 11 N 0.63 0.38 -0.53 0.00 2.43 -1.09 -1.89 114.38 114.31 1smg h ARG 11 Ca 0.36 -0.19 -0.07 0.00 -0.81 0.00 0.00 59.98 59.27 1smg h ARG 11 Cb 0.37 -0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 29.90 1smg h ARG 11 CO -0.27 0.73 0.04 0.00 -1.51 0.00 0.00 179.97 178.96 1smg h ALA 12 N 1.25 1.07 0.00 2.80 0.00 0.05 -2.73 119.26 121.70 1smg h ALA 12 Ca 0.03 -0.26 -0.18 0.00 0.00 0.00 0.00 54.91 54.50 1smg h ALA 12 Cb 0.85 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.40 1smg h ALA 12 CO 0.07 0.59 -0.86 0.35 0.00 0.00 0.00 179.25 179.41 1smg h PHE 13 N 0.82 0.00 -3.07 0.00 3.57 -1.12 -3.44 116.94 113.71 1smg h PHE 13 Ca 0.16 0.00 -0.61 0.00 3.53 0.00 0.00 57.97 61.06 1smg h PHE 13 Cb 0.43 0.00 -0.07 0.00 2.79 0.00 0.00 35.95 39.11 1smg h PHE 13 CO 0.03 0.86 -0.24 -0.51 -2.23 0.00 0.00 178.31 176.21 1smg s LEU 14 N -6.90 4.40 0.44 0.59 1.43 -0.73 -5.09 118.68 112.83 1smg s LEU 14 Ca 0.01 0.82 0.08 0.00 -1.03 0.00 0.00 54.13 54.00 1smg s LEU 14 Cb 0.10 -2.52 -0.00 0.00 0.03 0.00 0.00 46.19 43.80 1smg s LEU 14 CO 0.80 0.25 0.44 -0.44 0.23 0.00 0.00 176.35 177.63 1smg s SER 15 N -0.57 5.14 0.35 2.29 0.01 -1.26 -4.78 113.70 114.87 1smg s SER 15 Ca 0.22 -0.73 0.23 0.00 1.31 0.00 0.00 55.95 56.98 1smg s SER 15 Cb -0.15 -0.46 1.27 0.00 0.21 0.00 0.00 66.02 66.89 1smg s SER 15 CO 0.10 -0.75 1.71 -0.33 0.41 0.00 0.00 173.24 174.39 1smg h GLU 16 N 0.88 0.00 0.07 12.44 5.08 -1.96 -1.07 114.58 130.01 1smg h GLU 16 Ca -0.40 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 57.96 1smg h GLU 16 Cb 1.27 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.52 1smg h GLU 16 CO 0.54 0.00 -0.03 1.49 -1.00 0.00 0.00 179.01 180.01 1smg h GLU 17 N 0.00 -0.08 -0.22 2.33 4.22 -1.99 -2.01 114.58 116.83 1smg h GLU 17 Ca 0.00 0.01 -0.05 0.00 0.08 0.00 0.00 59.36 59.40 1smg h GLU 17 Cb 0.00 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.26 1smg h GLU 17 CO 0.00 -0.06 -0.05 0.52 -2.18 0.00 0.00 179.01 177.24 1smg h MET 18 N -0.14 0.42 -0.48 1.92 2.86 -1.94 -2.59 114.93 114.98 1smg h MET 18 Ca -0.01 -0.16 0.14 0.00 -2.06 0.00 0.00 59.70 57.61 1smg h MET 18 Cb 0.07 -0.02 -0.02 0.00 0.06 0.00 0.00 31.60 31.68 1smg h MET 18 CO 0.01 0.66 0.42 0.82 1.06 0.00 0.00 176.91 179.89 1smg h ILE 19 N 0.15 0.52 -0.38 -1.22 2.04 -1.34 0.12 117.51 117.40 1smg h ILE 19 Ca 0.05 0.00 -0.12 0.00 1.00 0.00 0.00 64.86 65.79 1smg h ILE 19 Cb 0.51 0.68 -0.01 0.00 -0.74 0.00 0.00 36.82 37.26 1smg h ILE 19 CO 0.02 0.00 -0.25 0.00 0.00 0.00 0.00 178.15 177.92 1smg h ALA 20 N 1.61 0.54 -0.20 1.87 0.00 -0.94 -2.75 119.26 119.39 1smg h ALA 20 Ca 0.23 -0.39 -0.13 0.00 0.00 0.00 0.00 54.91 54.62 1smg h ALA 20 Cb 1.07 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.73 1smg h ALA 20 CO -0.00 0.53 -0.42 1.49 0.00 0.00 0.00 179.25 180.85 1smg h GLU 21 N 0.63 0.47 0.00 0.00 4.57 -0.77 -2.72 114.58 116.77 1smg h GLU 21 Ca 0.08 -0.24 -0.03 0.00 -1.18 0.00 0.00 59.36 57.99 1smg h GLU 21 Cb 0.82 0.01 -0.00 0.00 -0.16 0.00 0.00 28.75 29.41 1smg h GLU 21 CO 0.07 0.81 -0.13 0.74 -1.18 0.00 0.00 179.01 179.32 1smg h PHE 22 N 0.39 0.00 -0.03 0.92 0.04 -1.14 -1.41 116.94 115.71 1smg h PHE 22 Ca 0.03 0.00 0.01 0.00 2.80 0.00 0.00 57.97 60.81 1smg h PHE 22 Cb 0.90 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 39.05 1smg h PHE 22 CO 0.03 0.13 0.02 -0.22 -0.60 0.00 0.00 178.31 177.68 1smg h LYS 23 N 0.00 0.00 -0.26 1.51 3.11 -1.19 -1.57 116.57 118.17 1smg h LYS 23 Ca -0.00 0.00 -0.18 0.00 -2.81 0.00 0.00 60.65 57.66 1smg h LYS 23 Cb 0.24 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.47 1smg h LYS 23 CO 0.02 0.00 -0.54 0.00 -2.81 0.00 0.00 179.45 176.12 1smg h ALA 24 N 1.98 0.42 -0.35 5.00 0.00 -1.36 -2.95 119.26 121.99 1smg h ALA 24 Ca 0.01 -0.51 -0.04 0.00 0.00 0.00 0.00 54.91 54.38 1smg h ALA 24 Cb 0.06 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1smg h ALA 24 CO -0.00 0.63 0.07 0.00 0.00 0.00 0.00 179.25 179.94 1smg h ALA 25 N 0.65 0.46 0.26 0.00 0.00 -1.35 -2.48 119.26 116.79 1smg h ALA 25 Ca 0.01 -0.19 -0.00 0.00 0.00 0.00 0.00 54.91 54.72 1smg h ALA 25 Cb 1.15 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.79 1smg h ALA 25 CO 0.12 0.14 -0.37 0.35 0.00 0.00 0.00 179.25 179.50 1smg h PHE 26 N 0.41 -1.04 0.00 0.00 3.57 -1.43 0.34 116.94 118.80 1smg h PHE 26 Ca 0.11 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.62 1smg h PHE 26 Cb 0.33 0.42 0.00 0.00 2.79 0.00 0.00 35.95 39.49 1smg h PHE 26 CO 0.02 -0.46 0.13 -0.40 -2.23 0.00 0.00 178.31 175.37 1smg n ASP 27 N -4.59 0.46 0.08 0.41 5.68 -1.12 -1.15 116.55 116.33 1smg n ASP 27 Ca -0.08 0.67 -0.09 0.00 -0.50 0.00 0.00 54.79 54.79 1smg n ASP 27 Cb 0.32 -0.68 -0.06 0.00 -1.14 0.00 0.00 41.12 39.55 1smg n ASP 27 CO 0.00 0.00 0.00 0.24 -1.33 0.00 0.00 177.20 176.11 1smg h MET 28 N 0.00 0.14 -0.71 0.11 2.86 -0.45 -3.25 114.93 113.64 1smg h MET 28 Ca 0.00 -0.19 0.00 0.00 -2.06 0.00 0.00 59.70 57.45 1smg h MET 28 Cb 0.26 0.06 0.00 0.00 0.06 0.00 0.00 31.60 31.99 1smg h MET 28 CO 0.00 1.01 0.00 1.19 1.06 0.00 0.00 176.91 180.17 1smg n PHE 29 N -3.54 0.98 -3.30 -0.22 3.01 -0.30 -4.59 117.46 109.51 1smg n PHE 29 Ca -0.03 -0.51 -0.27 0.00 1.01 0.00 0.00 57.45 57.65 1smg n PHE 29 Cb 0.88 -0.02 -0.07 0.00 -0.01 0.00 0.00 39.48 40.26 1smg n PHE 29 CO 0.00 0.00 0.00 -0.40 1.01 0.00 0.00 176.76 177.37 1smg n ASP 30 N 1.54 3.89 0.00 4.37 5.75 -1.12 -4.47 116.55 126.52 1smg n ASP 30 Ca 0.24 -3.50 0.06 0.00 -0.01 0.00 0.00 54.79 51.58 1smg n ASP 30 Cb 0.63 -0.64 0.27 0.00 -1.03 0.00 0.00 41.12 40.35 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1smg n ALA 31 N 0.57 1.62 1.12 2.12 0.00 -1.26 -2.13 120.51 122.55 1smg n ALA 31 Ca 0.30 -0.05 0.10 0.00 0.00 0.00 0.00 53.44 53.79 1smg n ALA 31 Cb 0.41 -1.19 0.56 0.00 0.00 0.00 0.00 19.45 19.23 1smg n ALA 31 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 1smg n ASP 32 N -1.38 0.00 -1.58 0.00 5.75 -1.26 -4.82 116.55 113.26 1smg n ASP 32 Ca 0.04 -0.33 -0.14 0.00 -0.01 0.00 0.00 54.79 54.35 1smg n ASP 32 Cb 0.11 -0.14 -0.05 0.00 -1.03 0.00 0.00 41.12 40.01 1smg n ASP 32 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1smg n GLY 33 N 0.34 1.02 0.10 6.12 0.00 -0.91 -4.75 105.19 107.11 1smg n GLY 33 Ca 0.12 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.04 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 -0.36 -0.98 0.00 -0.02 0.00 -1.26 -5.01 105.19 97.56 1smg n GLY 34 Ca -0.14 -0.31 0.00 0.00 0.00 0.00 0.00 46.02 45.56 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 1.75 1.35 3.43 -0.02 0.00 -1.26 -5.12 105.19 105.32 1smg n GLY 35 Ca -0.32 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.54 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 -2.00 -0.52 0.36 1.61 -4.77 -1.26 -4.62 116.67 105.47 1smg s ASP 36 Ca 0.00 0.69 0.06 0.00 -3.30 0.00 0.00 52.55 49.99 1smg s ASP 36 Cb 0.00 0.67 -0.07 0.00 -1.09 0.00 0.00 42.92 42.43 1smg s ASP 36 CO 0.00 -0.44 0.03 -0.51 0.70 0.00 0.00 175.17 174.94 1smg s ILE 37 N -0.77 1.61 0.26 2.11 2.07 -1.07 -4.44 121.20 120.97 1smg s ILE 37 Ca -0.08 -2.01 -0.22 0.00 -1.41 0.00 0.00 60.65 56.92 1smg s ILE 37 Cb -0.03 -2.86 -0.09 0.00 0.13 0.00 0.00 42.46 39.61 1smg s ILE 37 CO 0.06 -0.02 0.81 -0.44 -1.91 0.00 0.00 174.94 173.43 1smg s SER 38 N -3.59 7.17 0.48 4.50 0.01 -1.26 -2.44 113.70 118.56 1smg s SER 38 Ca 0.35 1.58 0.26 0.00 1.31 0.00 0.00 55.95 59.45 1smg s SER 38 Cb 0.09 -2.48 1.18 0.00 0.21 0.00 0.00 66.02 65.02 1smg s SER 38 CO 0.16 -0.01 1.95 0.71 0.41 0.00 0.00 173.24 176.46 1smg h THR 39 N 2.69 0.58 0.00 1.44 1.35 -1.94 -1.57 112.91 115.46 1smg h THR 39 Ca -0.47 -0.84 0.00 0.00 -0.55 0.00 0.00 66.41 64.54 1smg h THR 39 Cb 1.19 1.56 0.00 0.00 -1.73 0.00 0.00 68.15 69.17 1smg h THR 39 CO 0.65 0.18 0.00 2.29 -0.25 0.00 0.00 175.52 178.39 1smg n LYS 40 N -3.52 0.06 0.06 4.72 2.85 -1.26 -2.60 118.16 118.47 1smg n LYS 40 Ca -0.01 0.09 0.12 0.00 -1.05 0.00 0.00 58.31 57.46 1smg n LYS 40 Cb 0.34 -1.50 0.14 0.00 -0.65 0.00 0.00 35.03 33.36 1smg n LYS 40 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1smg h ALA 41 N 2.87 0.55 -0.35 0.58 0.00 -1.67 -3.36 119.26 117.87 1smg h ALA 41 Ca 0.00 0.00 0.02 0.00 0.00 0.00 0.00 54.91 54.93 1smg h ALA 41 Cb 0.37 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.13 1smg h ALA 41 CO 0.00 0.00 0.18 -0.07 0.00 0.00 0.00 179.25 179.36 1smg h LEU 42 N 0.00 0.27 -1.26 0.00 4.07 -1.57 -0.34 115.31 116.48 1smg h LEU 42 Ca 0.00 0.01 0.30 0.00 0.08 0.00 0.00 57.88 58.28 1smg h LEU 42 Cb 0.77 -0.04 -0.11 0.00 1.08 0.00 0.00 40.66 42.35 1smg h LEU 42 CO 0.00 0.20 0.68 1.23 -1.08 0.00 0.00 178.44 179.47 1smg h GLY 43 N 0.37 1.47 1.49 0.83 0.00 -1.77 0.80 103.07 106.26 1smg h GLY 43 Ca 0.15 -0.21 -0.23 0.00 0.00 0.00 0.00 47.33 47.04 1smg h GLY 43 CO -0.10 -0.25 -0.92 -0.84 0.00 0.00 0.00 176.54 174.43 1smg h THR 44 N 0.36 1.38 0.00 4.70 2.02 -1.34 -3.04 112.91 116.98 1smg h THR 44 Ca 0.66 -2.36 0.00 0.00 0.77 0.00 0.00 66.41 65.49 1smg h THR 44 Cb 1.68 2.35 0.00 0.00 -1.74 0.00 0.00 68.15 70.44 1smg h THR 44 CO -0.39 0.71 0.00 0.58 0.37 0.00 0.00 175.52 176.79 1smg h VAL 45 N 0.27 0.00 0.00 3.16 2.07 0.18 -3.12 116.25 118.81 1smg h VAL 45 Ca -0.08 -0.34 0.00 0.00 0.82 0.00 0.00 66.70 67.10 1smg h VAL 45 Cb 1.55 1.30 0.00 0.00 -1.52 0.00 0.00 31.29 32.62 1smg h VAL 45 CO 0.16 0.00 0.00 0.23 0.02 0.00 0.00 177.57 177.98 1smg n MET 46 N -2.99 0.00 -0.39 1.57 2.81 -0.08 -1.61 117.12 116.43 1smg n MET 46 Ca -0.00 0.40 0.35 0.00 -1.81 0.00 0.00 57.70 56.63 1smg n MET 46 Cb 0.23 -1.34 0.68 0.00 -0.71 0.00 0.00 33.22 32.08 1smg n MET 46 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1smg h ARG 47 N 0.00 0.11 0.00 0.03 2.47 -1.68 -2.17 114.38 113.14 1smg h ARG 47 Ca 0.00 -0.01 0.00 0.00 -1.26 0.00 0.00 59.98 58.71 1smg h ARG 47 Cb 0.00 -0.02 0.00 0.00 -1.65 0.00 0.00 29.97 28.30 1smg h ARG 47 CO 0.00 0.07 0.00 -1.33 0.56 0.00 0.00 179.97 179.27 1smg n MET 48 N -4.35 0.00 0.00 0.04 2.81 -1.08 -3.97 117.12 110.57 1smg n MET 48 Ca 0.30 0.17 0.00 0.00 -1.81 0.00 0.00 57.70 56.36 1smg n MET 48 Cb 1.28 -1.14 0.00 0.00 -0.71 0.00 0.00 33.22 32.66 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 -1.02 0.00 0.00 4.03 4.77 -0.64 -4.91 117.00 119.23 1smg n LEU 49 Ca 0.00 0.95 0.00 0.00 -0.03 0.00 0.00 56.01 56.93 1smg n LEU 49 Cb 0.00 -0.45 0.00 0.00 -2.33 0.00 0.00 43.42 40.64 1smg n LEU 49 CO 0.00 -0.45 0.00 0.61 -1.33 0.00 0.00 177.39 176.22 1smg n GLY 50 N -0.99 0.26 3.52 -0.72 0.00 -0.86 -5.11 105.19 101.28 1smg n GLY 50 Ca 0.00 0.05 -0.38 0.00 0.00 0.00 0.00 46.02 45.70 1smg n GLY 50 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1smg n GLN 51 N 0.00 0.60 -3.28 1.61 10.64 -1.26 -4.76 117.38 120.93 1smg n GLN 51 Ca 0.00 0.24 -0.19 0.00 -1.83 0.00 0.00 57.00 55.22 1smg n GLN 51 Cb 0.00 -1.87 -0.07 0.00 -0.86 0.00 0.00 30.24 27.44 1smg n GLN 51 CO 0.00 0.00 0.00 -0.80 -1.83 0.00 0.00 177.06 174.43 1smg s ASN 52 N -1.24 0.94 0.80 2.61 -0.87 -1.26 -3.93 114.94 111.98 1smg s ASN 52 Ca 0.71 -2.16 -0.12 0.00 -1.57 0.00 0.00 52.86 49.73 1smg s ASN 52 Cb -0.42 0.39 0.07 0.00 -0.02 0.00 0.00 41.25 41.26 1smg s ASN 52 CO 0.52 -0.20 1.13 -2.16 -2.57 0.00 0.00 177.10 173.83 1smg s PRO 53 N 0.84 2.06 0.19 -0.60 0.04 -1.26 -5.01 135.00 131.27 1smg s PRO 53 Ca 0.25 0.34 -0.30 0.00 0.04 0.00 0.00 61.00 61.33 1smg s PRO 53 Cb -0.07 -1.94 -0.08 0.00 0.04 0.00 0.00 34.50 32.45 1smg s PRO 53 CO -0.08 -1.57 1.16 0.95 0.04 0.00 0.00 177.00 177.50 1smg s THR 54 N -3.38 3.63 0.52 1.26 -4.23 -1.26 -4.87 115.64 107.30 1smg s THR 54 Ca 0.61 1.40 0.36 0.00 -1.18 0.00 0.00 61.69 62.88 1smg s THR 54 Cb -0.12 -3.90 0.56 0.00 1.34 0.00 0.00 72.50 70.38 1smg s THR 54 CO 0.52 0.24 1.75 0.11 -0.54 0.00 0.00 174.62 176.70 1smg h LYS 55 N 5.04 0.06 0.04 3.99 1.79 -1.99 -1.10 116.57 124.41 1smg h LYS 55 Ca -0.45 -0.00 -0.00 0.00 -2.18 0.00 0.00 60.65 58.02 1smg h LYS 55 Cb 1.21 -0.01 0.00 0.00 -1.58 0.00 0.00 32.23 31.85 1smg h LYS 55 CO 0.73 0.04 -0.02 1.49 -1.08 0.00 0.00 179.45 180.61 1smg h GLU 56 N 0.06 -0.06 -0.34 3.15 4.81 -2.02 -2.51 114.58 117.68 1smg h GLU 56 Ca 0.65 0.00 0.10 0.00 -0.13 0.00 0.00 59.36 59.98 1smg h GLU 56 Cb 2.43 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 31.81 1smg h GLU 56 CO -0.08 -0.04 0.55 0.93 -0.73 0.00 0.00 179.01 179.64 1smg h GLU 57 N -0.07 0.00 -0.03 1.92 5.08 -1.73 0.51 114.58 120.26 1smg h GLU 57 Ca -0.01 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.35 1smg h GLU 57 Cb 0.04 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.29 1smg h GLU 57 CO 0.01 0.00 0.01 1.25 -1.00 0.00 0.00 179.01 179.28 1smg h LEU 58 N 0.00 0.05 -0.54 1.33 6.46 -0.87 -0.75 115.31 120.99 1smg h LEU 58 Ca 0.16 -0.24 0.07 0.00 -0.12 0.00 0.00 57.88 57.75 1smg h LEU 58 Cb 1.26 -0.01 -0.06 0.00 -0.73 0.00 0.00 40.66 41.12 1smg h LEU 58 CO -0.00 0.27 0.22 -0.78 -0.62 0.00 0.00 178.44 177.53 1smg h ASP 59 N -0.18 0.25 0.31 1.25 1.82 -0.48 0.12 116.42 119.51 1smg h ASP 59 Ca 0.01 0.06 -0.04 0.00 -0.39 0.00 0.00 57.03 56.67 1smg h ASP 59 Cb 0.24 0.02 -0.01 0.00 0.68 0.00 0.00 39.33 40.27 1smg h ASP 59 CO 0.00 0.17 -0.19 0.00 -1.61 0.00 0.00 179.24 177.61 1smg h ALA 60 N 1.34 1.45 0.00 -0.78 0.00 -1.45 -1.88 119.26 117.95 1smg h ALA 60 Ca 0.26 -0.17 -0.12 0.00 0.00 0.00 0.00 54.91 54.87 1smg h ALA 60 Cb 0.26 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 1smg h ALA 60 CO -0.24 0.24 -0.57 0.82 0.00 0.00 0.00 179.25 179.50 1smg h ILE 61 N 0.00 1.30 0.21 0.00 2.04 0.73 -3.09 117.51 118.71 1smg h ILE 61 Ca -0.00 -2.03 -0.00 0.00 1.00 0.00 0.00 64.86 63.83 1smg h ILE 61 Cb 0.40 2.12 -0.01 0.00 -0.74 0.00 0.00 36.82 38.59 1smg h ILE 61 CO 0.02 0.56 -0.17 0.40 0.00 0.00 0.00 178.15 178.96 1smg h ILE 62 N 0.00 0.63 0.00 -0.67 2.04 -0.39 0.82 117.51 119.93 1smg h ILE 62 Ca -0.01 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.85 1smg h ILE 62 Cb 1.08 0.63 0.00 0.00 -0.74 0.00 0.00 36.82 37.78 1smg h ILE 62 CO 0.07 0.00 0.00 1.21 0.00 0.00 0.00 178.15 179.43 1smg n GLU 63 N -5.30 0.06 0.06 2.37 2.13 -1.22 -1.60 120.64 117.14 1smg n GLU 63 Ca -0.08 0.39 0.08 0.00 0.66 0.00 0.00 57.16 58.21 1smg n GLU 63 Cb 0.21 -1.64 -0.06 0.00 0.27 0.00 0.00 31.44 30.22 1smg n GLU 63 CO 0.00 0.00 0.00 0.39 -0.41 0.00 0.00 177.13 177.11 1smg n GLU 64 N -1.76 0.62 -0.02 5.31 -0.58 -0.03 -4.18 120.64 120.00 1smg n GLU 64 Ca 0.02 0.08 -0.15 0.00 -0.42 0.00 0.00 57.16 56.69 1smg n GLU 64 Cb 0.13 -1.75 -0.14 0.00 -0.57 0.00 0.00 31.44 29.10 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 -2.65 1.66 -2.45 2.62 0.31 0.08 -4.53 118.33 113.36 1smg n VAL 65 Ca -0.04 -0.73 -0.43 0.00 -0.01 0.00 0.00 64.34 63.13 1smg n VAL 65 Cb 0.65 -1.31 0.00 0.00 -0.91 0.00 0.00 33.84 32.26 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 -3.22 4.78 -0.21 4.52 8.00 -0.71 -4.75 116.55 124.96 1smg n ASP 66 Ca -0.26 -2.92 -0.02 0.00 0.71 0.00 0.00 54.79 52.30 1smg n ASP 66 Cb 1.05 -1.69 0.19 0.00 -0.02 0.00 0.00 41.12 40.65 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 7.08 1.00 -0.11 -1.24 -0.00 -1.83 -1.52 114.58 117.96 1smg h GLU 67 Ca 0.45 -0.13 0.00 0.00 -0.00 0.00 0.00 59.36 59.68 1smg h GLU 67 Cb 0.81 -0.19 0.00 0.00 -0.00 0.00 0.00 28.75 29.37 1smg h GLU 67 CO 1.52 0.76 0.00 -0.40 -0.00 0.00 0.00 179.01 180.89 1smg n ASP 68 N -4.34 2.19 -4.07 3.06 5.68 -1.26 -4.92 116.55 112.89 1smg n ASP 68 Ca 0.07 -1.74 -0.34 0.00 -0.50 0.00 0.00 54.79 52.28 1smg n ASP 68 Cb 0.12 -0.06 -0.04 0.00 -1.14 0.00 0.00 41.12 40.01 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 1.26 -0.44 0.00 6.12 0.00 -0.58 -4.74 105.19 106.81 1smg n GLY 69 Ca 0.17 0.10 0.10 0.00 0.00 0.00 0.00 46.02 46.39 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 -2.46 0.00 0.00 1.61 3.41 -1.26 -4.83 113.62 110.09 1smg n SER 70 Ca 0.07 0.02 0.00 0.00 -0.26 0.00 0.00 58.87 58.70 1smg n SER 70 Cb 0.49 -0.30 0.00 0.00 -0.26 0.00 0.00 64.21 64.14 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 0.51 0.72 3.08 5.00 0.00 -1.26 -5.02 105.19 108.22 1smg n GLY 71 Ca 0.10 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.03 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 -2.55 0.14 0.06 2.61 -4.23 -1.26 -4.67 115.64 105.74 1smg s THR 72 Ca 0.00 -1.19 0.04 0.00 -1.18 0.00 0.00 61.69 59.36 1smg s THR 72 Cb 0.00 -0.89 -0.04 0.00 1.34 0.00 0.00 72.50 72.92 1smg s THR 72 CO 0.00 -0.66 -0.03 -0.63 -0.54 0.00 0.00 174.62 172.76 1smg s ILE 73 N -2.63 3.87 0.22 2.99 -1.09 -1.02 -4.92 121.20 118.61 1smg s ILE 73 Ca -0.05 -0.94 0.09 0.00 -2.23 0.00 0.00 60.65 57.52 1smg s ILE 73 Cb -0.01 -2.79 -0.05 0.00 -1.58 0.00 0.00 42.46 38.03 1smg s ILE 73 CO -0.05 0.20 -0.17 -1.81 -1.23 0.00 0.00 174.94 171.89 1smg s ASP 74 N -2.03 2.88 0.31 3.58 1.01 -1.26 -2.60 116.67 118.56 1smg s ASP 74 Ca 0.23 -1.00 0.05 0.00 0.71 0.00 0.00 52.55 52.53 1smg s ASP 74 Cb -0.11 -0.19 0.83 0.00 1.01 0.00 0.00 42.92 44.46 1smg s ASP 74 CO 0.15 -0.09 1.61 0.15 0.21 0.00 0.00 175.17 177.20 1smg h PHE 75 N 2.57 0.31 -0.32 4.23 3.57 -1.99 0.53 116.94 125.84 1smg h PHE 75 Ca -0.39 0.06 0.03 0.00 3.53 0.00 0.00 57.97 61.19 1smg h PHE 75 Cb 1.23 0.02 -0.03 0.00 2.79 0.00 0.00 35.95 39.96 1smg h PHE 75 CO 0.74 -0.32 0.13 0.93 -2.23 0.00 0.00 178.31 177.56 1smg h GLU 76 N 0.12 0.27 0.00 1.11 5.08 -1.98 -0.12 114.58 119.06 1smg h GLU 76 Ca 0.61 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.96 1smg h GLU 76 Cb 1.33 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 30.52 1smg h GLU 76 CO -0.76 0.18 0.00 0.93 -1.00 0.00 0.00 179.01 178.36 1smg h GLU 77 N 0.28 0.00 0.54 2.33 5.08 -0.39 -3.23 114.58 119.19 1smg h GLU 77 Ca 0.14 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.47 1smg h GLU 77 Cb 0.09 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.34 1smg h GLU 77 CO -0.12 0.00 -0.26 0.35 -1.00 0.00 0.00 179.01 177.97 1smg h PHE 78 N 0.00 -0.68 -1.06 4.33 3.57 0.11 -2.74 116.94 120.47 1smg h PHE 78 Ca 0.00 -0.02 0.31 0.00 3.53 0.00 0.00 57.97 61.79 1smg h PHE 78 Cb 0.43 0.22 -0.04 0.00 2.79 0.00 0.00 35.95 39.35 1smg h PHE 78 CO 0.00 -0.42 1.03 -0.07 -2.23 0.00 0.00 178.31 176.62 1smg h LEU 79 N -1.05 0.00 0.05 0.59 3.38 -1.53 0.43 115.31 117.17 1smg h LEU 79 Ca -0.07 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.89 1smg h LEU 79 Cb 0.56 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.31 1smg h LEU 79 CO 0.12 0.00 -0.02 0.58 0.09 0.00 0.00 178.44 179.21 1smg h VAL 80 N 0.00 1.16 -0.79 1.22 2.07 -1.58 -2.42 116.25 115.91 1smg h VAL 80 Ca 0.50 -0.70 0.11 0.00 0.82 0.00 0.00 66.70 67.43 1smg h VAL 80 Cb 2.56 1.62 -0.06 0.00 -1.52 0.00 0.00 31.29 33.90 1smg h VAL 80 CO -0.01 0.18 0.52 -0.03 0.02 0.00 0.00 177.57 178.25 1smg h MET 81 N -0.38 0.65 0.00 1.57 1.85 -0.08 0.86 114.93 119.40 1smg h MET 81 Ca -0.01 -0.04 0.00 0.00 -0.61 0.00 0.00 59.70 59.04 1smg h MET 81 Cb 0.34 -0.15 0.00 0.00 0.43 0.00 0.00 31.60 32.22 1smg h MET 81 CO 0.01 0.43 0.00 -1.33 -0.40 0.00 0.00 176.91 175.62 1smg n MET 82 N -4.51 0.00 0.29 0.39 2.00 -1.09 -2.64 117.12 111.56 1smg n MET 82 Ca 0.14 0.44 0.13 0.00 0.00 0.00 0.00 57.70 58.41 1smg n MET 82 Cb 0.37 -1.34 0.71 0.00 0.00 0.00 0.00 33.22 32.96 1smg n MET 82 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 175.97 176.25 1smg h VAL 83 N 0.00 0.00 -0.48 2.03 2.07 -1.34 0.25 116.25 118.79 1smg h VAL 83 Ca 0.00 0.00 -0.10 0.00 0.82 0.00 0.00 66.70 67.42 1smg h VAL 83 Cb 0.00 0.58 -0.02 0.00 -1.52 0.00 0.00 31.29 30.33 1smg h VAL 83 CO 0.00 0.00 -0.10 -0.09 0.02 0.00 0.00 177.57 177.40 1smg h ARG 84 N 0.00 0.91 0.04 1.57 9.65 -0.58 -1.73 114.38 124.24 1smg h ARG 84 Ca 0.00 -0.34 -0.00 0.00 -1.10 0.00 0.00 59.98 58.54 1smg h ARG 84 Cb 0.59 -0.06 0.00 0.00 -1.39 0.00 0.00 29.97 29.11 1smg h ARG 84 CO 0.00 0.99 -0.02 0.37 2.80 0.00 0.00 179.97 184.11 1smg h GLN 85 N 0.76 -0.06 -0.83 0.20 -0.00 -0.76 -3.26 115.11 111.16 1smg h GLN 85 Ca 0.12 0.00 0.23 0.00 -0.00 0.00 0.00 58.65 59.01 1smg h GLN 85 Cb 0.64 0.01 -0.04 0.00 0.00 0.00 0.00 27.48 28.10 1smg h GLN 85 CO 0.04 0.50 0.59 0.00 0.00 0.00 0.00 178.83 179.96 1smg h MET 86 N -0.95 0.09 0.00 1.69 -0.00 -1.58 -2.90 114.93 111.29 1smg h MET 86 Ca -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 59.70 59.69 1smg h MET 86 Cb 0.59 -0.02 0.00 0.00 -0.00 0.00 0.00 31.60 32.17 1smg h MET 86 CO 0.01 0.06 0.00 1.63 -0.00 0.00 0.00 176.91 178.61 1smg n LYS 87 N -4.34 0.00 -3.21 -0.10 5.02 -0.65 -4.43 118.16 110.44 1smg n LYS 87 Ca 0.17 0.70 -0.19 0.00 -2.02 0.00 0.00 58.31 56.97 1smg n LYS 87 Cb 0.84 -1.29 0.01 0.00 -0.02 0.00 0.00 35.03 34.57 1smg n LYS 87 CO 0.00 0.00 0.00 -1.21 -0.52 0.00 0.00 177.40 175.67 1smg s GLU 88 N -2.15 2.64 -1.11 1.97 2.02 -1.09 -4.65 118.70 116.32 1smg s GLU 88 Ca 0.00 -1.42 -0.19 0.00 0.02 0.00 0.00 54.97 53.38 1smg s GLU 88 Cb 0.00 -2.60 -0.02 0.00 0.10 0.00 0.00 34.13 31.61 1smg s GLU 88 CO 0.00 -0.36 0.81 -0.25 0.02 0.00 0.00 175.26 175.48 1smg n ASP 89 N -1.82 -5.54 0.00 -0.19 9.92 -1.26 -4.87 116.55 112.78 1smg n ASP 89 Ca 0.07 -0.97 0.00 0.00 -0.53 0.00 0.00 54.79 53.37 1smg n ASP 89 Cb 0.60 -3.59 0.00 0.00 -0.64 0.00 0.00 41.12 37.50 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33