#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 -3.18 -3.48 0.00 2.88 -1.26 -4.96 113.62 103.63 1smg n SER 2 Ca 0.00 0.53 -0.17 0.00 -1.33 0.00 0.00 58.87 57.89 1smg n SER 2 Cb 0.00 -1.92 -0.12 0.00 -0.75 0.00 0.00 64.21 61.41 1smg n SER 2 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1smg s MET 3 N -3.21 0.21 0.77 -1.46 0.00 -1.26 -5.14 119.30 109.20 1smg s MET 3 Ca 0.00 0.23 -0.12 0.00 0.00 0.00 0.00 55.69 55.80 1smg s MET 3 Cb 0.00 -1.14 0.06 0.00 0.00 0.00 0.00 34.83 33.75 1smg s MET 3 CO 0.00 -0.66 1.12 0.95 0.00 0.00 0.00 175.02 176.43 1smg s THR 4 N 2.35 2.94 0.27 3.16 -4.23 -1.26 -4.90 115.64 113.98 1smg s THR 4 Ca 0.07 0.35 0.20 0.00 -1.18 0.00 0.00 61.69 61.14 1smg s THR 4 Cb -0.16 -2.77 0.17 0.00 1.34 0.00 0.00 72.50 71.09 1smg s THR 4 CO -0.13 -0.35 1.85 -2.24 -0.54 0.00 0.00 174.62 173.21 1smg h ASP 5 N -0.90 0.00 -0.32 3.99 2.03 -2.01 -2.69 116.42 116.52 1smg h ASP 5 Ca -0.45 0.00 0.03 0.00 -0.73 0.00 0.00 57.03 55.88 1smg h ASP 5 Cb 1.25 0.00 -0.03 0.00 -0.83 0.00 0.00 39.33 39.72 1smg h ASP 5 CO 0.50 0.30 0.15 -0.61 -1.03 0.00 0.00 179.24 178.54 1smg h GLN 6 N 0.00 0.30 0.00 4.15 4.15 -2.01 -0.79 115.11 120.91 1smg h GLN 6 Ca -0.00 -0.02 0.00 0.00 0.77 0.00 0.00 58.65 59.40 1smg h GLN 6 Cb 0.69 -0.07 0.00 0.00 0.21 0.00 0.00 27.48 28.31 1smg h GLN 6 CO 0.04 0.20 0.00 -0.56 -1.93 0.00 0.00 178.83 176.58 1smg h GLN 7 N 0.31 0.00 -0.08 1.69 3.07 -1.87 -3.04 115.11 115.18 1smg h GLN 7 Ca 0.14 0.00 -0.02 0.00 0.09 0.00 0.00 58.65 58.86 1smg h GLN 7 Cb 0.07 0.00 -0.00 0.00 0.08 0.00 0.00 27.48 27.63 1smg h GLN 7 CO -0.11 0.00 -0.02 0.00 0.09 0.00 0.00 178.83 178.79 1smg h ALA 8 N 2.22 0.12 -0.08 0.06 0.00 -0.82 -1.78 119.26 118.97 1smg h ALA 8 Ca 0.00 -0.22 -0.13 0.00 0.00 0.00 0.00 54.91 54.56 1smg h ALA 8 Cb 0.73 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.48 1smg h ALA 8 CO 0.00 -0.15 -0.52 1.49 0.00 0.00 0.00 179.25 180.07 1smg h GLU 9 N -0.17 0.22 -0.49 0.00 4.57 -1.44 -2.71 114.58 114.56 1smg h GLU 9 Ca 0.02 -0.13 -0.04 0.00 -1.18 0.00 0.00 59.36 58.03 1smg h GLU 9 Cb 0.43 0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 29.01 1smg h GLU 9 CO 0.01 0.69 0.15 0.00 -1.18 0.00 0.00 179.01 178.68 1smg h ALA 10 N 1.29 0.64 0.00 2.92 0.00 -1.43 -1.73 119.26 120.95 1smg h ALA 10 Ca 0.00 -0.18 -0.04 0.00 0.00 0.00 0.00 54.91 54.69 1smg h ALA 10 Cb 0.98 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.57 1smg h ALA 10 CO 0.08 0.30 -0.21 -0.09 0.00 0.00 0.00 179.25 179.33 1smg h ARG 11 N 0.66 0.00 0.00 0.00 9.65 -1.22 -0.92 114.38 122.55 1smg h ARG 11 Ca 0.16 0.00 -0.15 0.00 -1.10 0.00 0.00 59.98 58.89 1smg h ARG 11 Cb 0.27 0.00 -0.02 0.00 -1.39 0.00 0.00 29.97 28.83 1smg h ARG 11 CO -0.00 0.21 -0.73 0.00 2.80 0.00 0.00 179.97 182.25 1smg h ALA 12 N 1.79 0.67 0.00 2.80 0.00 -1.06 -3.19 119.26 120.26 1smg h ALA 12 Ca -0.00 -0.66 -0.15 0.00 0.00 0.00 0.00 54.91 54.10 1smg h ALA 12 Cb 0.58 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.23 1smg h ALA 12 CO 0.03 0.91 -1.18 0.35 0.00 0.00 0.00 179.25 179.36 1smg h PHE 13 N 0.00 0.00 -3.64 0.00 3.04 -0.83 -3.44 116.94 112.08 1smg h PHE 13 Ca -0.01 0.00 -0.64 0.00 3.98 0.00 0.00 57.97 61.31 1smg h PHE 13 Cb 1.40 0.00 -0.15 0.00 2.56 0.00 0.00 35.95 39.76 1smg h PHE 13 CO 0.00 0.54 -0.11 -0.51 -2.02 0.00 0.00 178.31 176.22 1smg s LEU 14 N -5.94 4.21 0.80 0.59 1.43 -0.39 -5.06 118.68 114.31 1smg s LEU 14 Ca -0.01 0.16 -0.12 0.00 -1.03 0.00 0.00 54.13 53.13 1smg s LEU 14 Cb 0.08 -2.54 0.07 0.00 0.03 0.00 0.00 46.19 43.83 1smg s LEU 14 CO 0.80 -0.35 1.11 -0.55 0.23 0.00 0.00 176.35 177.59 1smg s SER 15 N 1.68 4.56 0.55 2.29 0.15 -1.26 -4.81 113.70 116.86 1smg s SER 15 Ca 0.18 1.14 0.22 0.00 0.70 0.00 0.00 55.95 58.19 1smg s SER 15 Cb -0.16 -1.83 1.47 0.00 -1.71 0.00 0.00 66.02 63.80 1smg s SER 15 CO 0.11 -1.91 2.15 -0.33 1.20 0.00 0.00 173.24 174.47 1smg h GLU 16 N -1.05 0.00 -0.26 5.44 5.08 -1.97 -1.31 114.58 120.51 1smg h GLU 16 Ca -0.47 0.00 -0.09 0.00 -1.00 0.00 0.00 59.36 57.80 1smg h GLU 16 Cb 1.28 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.53 1smg h GLU 16 CO 0.62 0.00 -0.18 0.93 -1.00 0.00 0.00 179.01 179.38 1smg h GLU 17 N 0.00 0.58 -0.05 2.33 5.08 -2.00 -1.61 114.58 118.90 1smg h GLU 17 Ca 0.04 -0.28 -0.10 0.00 -1.00 0.00 0.00 59.36 58.02 1smg h GLU 17 Cb 0.20 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.43 1smg h GLU 17 CO -0.00 0.86 -0.45 0.52 -1.00 0.00 0.00 179.01 178.94 1smg h MET 18 N 0.30 0.12 0.00 2.33 2.86 -1.65 -2.38 114.93 116.51 1smg h MET 18 Ca 0.05 -0.06 0.00 0.00 -2.06 0.00 0.00 59.70 57.63 1smg h MET 18 Cb 0.71 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.37 1smg h MET 18 CO 0.05 0.55 0.00 0.82 1.06 0.00 0.00 176.91 179.39 1smg h ILE 19 N 0.10 0.00 -0.58 -1.22 2.04 -1.13 -2.95 117.51 113.77 1smg h ILE 19 Ca 0.01 -0.77 -0.09 0.00 1.00 0.00 0.00 64.86 65.01 1smg h ILE 19 Cb 0.83 1.77 -0.02 0.00 -0.74 0.00 0.00 36.82 38.66 1smg h ILE 19 CO 0.06 0.00 0.01 0.00 0.00 0.00 0.00 178.15 178.23 1smg h ALA 20 N 2.01 0.93 0.06 1.87 0.00 -0.74 -1.63 119.26 121.75 1smg h ALA 20 Ca 0.00 -0.29 -0.25 0.00 0.00 0.00 0.00 54.91 54.36 1smg h ALA 20 Cb 0.77 -0.22 0.02 0.00 0.00 0.00 0.00 17.79 18.37 1smg h ALA 20 CO 0.00 0.64 -1.02 0.93 0.00 0.00 0.00 179.25 179.81 1smg h GLU 21 N 0.91 0.58 -0.01 0.00 5.08 -1.59 -3.16 114.58 116.39 1smg h GLU 21 Ca 0.17 -0.71 0.00 0.00 -1.00 0.00 0.00 59.36 57.83 1smg h GLU 21 Cb 0.52 0.22 -0.00 0.00 0.50 0.00 0.00 28.75 29.98 1smg h GLU 21 CO 0.03 1.30 0.01 0.74 -1.00 0.00 0.00 179.01 180.09 1smg h PHE 22 N 0.19 0.00 -0.10 4.33 0.04 -1.40 -2.15 116.94 117.84 1smg h PHE 22 Ca -0.14 0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.61 1smg h PHE 22 Cb 1.70 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 39.85 1smg h PHE 22 CO 0.12 0.00 0.00 -0.22 -0.60 0.00 0.00 178.31 177.62 1smg h LYS 23 N 0.00 0.17 -0.04 1.51 3.11 -1.26 -1.18 116.57 118.88 1smg h LYS 23 Ca 0.01 -0.05 0.02 0.00 -2.81 0.00 0.00 60.65 57.81 1smg h LYS 23 Cb 0.03 -0.02 -0.02 0.00 -1.00 0.00 0.00 32.23 31.22 1smg h LYS 23 CO -0.00 0.43 -0.07 0.00 -2.81 0.00 0.00 179.45 176.99 1smg h ALA 24 N 0.74 -0.04 -0.67 5.00 0.00 -1.42 -1.80 119.26 121.06 1smg h ALA 24 Ca 0.03 0.02 0.03 0.00 0.00 0.00 0.00 54.91 54.99 1smg h ALA 24 Cb 0.35 0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.25 1smg h ALA 24 CO 0.00 -0.56 0.44 0.00 0.00 0.00 0.00 179.25 179.14 1smg h ALA 25 N 0.91 1.61 -0.87 0.00 0.00 -1.44 -2.67 119.26 116.79 1smg h ALA 25 Ca 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1smg h ALA 25 Cb 0.17 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.73 1smg h ALA 25 CO -0.11 0.33 0.00 0.34 0.00 0.00 0.00 179.25 179.81 1smg n PHE 26 N -4.46 0.00 0.08 0.00 7.35 -0.45 -0.95 117.46 119.04 1smg n PHE 26 Ca 0.08 0.00 0.19 0.00 -0.76 0.00 0.00 57.45 56.96 1smg n PHE 26 Cb 0.11 -0.35 0.57 0.00 0.35 0.00 0.00 39.48 40.16 1smg n PHE 26 CO 0.00 0.00 0.00 -0.44 -0.76 0.00 0.00 176.76 175.56 1smg h ASP 27 N 0.00 0.00 0.40 -2.13 3.32 -1.48 0.35 116.42 116.87 1smg h ASP 27 Ca 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.03 1smg h ASP 27 Cb 0.00 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 1smg h ASP 27 CO 0.00 0.00 -0.21 -0.03 -1.72 0.00 0.00 179.24 177.28 1smg h MET 28 N 0.00 -0.54 -0.00 3.56 4.05 -0.68 -1.94 114.93 119.37 1smg h MET 28 Ca 0.22 0.04 0.00 0.00 -0.28 0.00 0.00 59.70 59.68 1smg h MET 28 Cb 1.66 0.12 0.00 0.00 -0.80 0.00 0.00 31.60 32.58 1smg h MET 28 CO -0.00 -0.36 -0.02 1.19 0.23 0.00 0.00 176.91 177.95 1smg n PHE 29 N -5.34 0.00 -2.36 1.39 3.72 0.05 -4.35 117.46 110.57 1smg n PHE 29 Ca -0.11 0.00 -0.43 0.00 -0.05 0.00 0.00 57.45 56.87 1smg n PHE 29 Cb 0.25 -0.17 0.00 0.00 -0.94 0.00 0.00 39.48 38.62 1smg n PHE 29 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 1smg n ASP 30 N -1.10 4.98 -0.04 4.37 -0.08 -0.73 -4.72 116.55 119.23 1smg n ASP 30 Ca 0.18 -3.06 -0.11 0.00 -1.51 0.00 0.00 54.79 50.29 1smg n ASP 30 Cb 0.21 -1.51 -0.05 0.00 2.34 0.00 0.00 41.12 42.10 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1smg h ALA 31 N 6.00 0.21 0.00 -1.67 0.00 -1.77 -1.24 119.26 120.78 1smg h ALA 31 Ca 0.40 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 55.22 1smg h ALA 31 Cb 0.67 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.40 1smg h ALA 31 CO 1.60 -0.21 0.00 -0.40 0.00 0.00 0.00 179.25 180.24 1smg n ASP 32 N -4.87 0.00 -4.05 0.00 5.75 -1.26 -4.85 116.55 107.27 1smg n ASP 32 Ca -0.05 0.20 -0.32 0.00 -0.01 0.00 0.00 54.79 54.61 1smg n ASP 32 Cb 0.11 -0.35 -0.00 0.00 -1.03 0.00 0.00 41.12 39.85 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 0.01 -0.43 0.79 6.12 0.00 -0.47 -4.82 105.19 106.39 1smg n GLY 33 Ca 0.06 0.16 0.12 0.00 0.00 0.00 0.00 46.02 46.37 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 -1.59 0.70 0.73 -0.02 0.00 -1.26 -4.90 105.19 98.84 1smg n GLY 34 Ca 0.00 -0.59 0.00 0.00 0.00 0.00 0.00 46.02 45.44 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 1.29 0.82 3.55 -0.02 0.00 -1.26 -5.04 105.19 104.53 1smg n GLY 35 Ca 0.17 -0.02 -0.14 0.00 0.00 0.00 0.00 46.02 46.02 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 -2.02 -0.52 0.04 1.61 1.47 -1.26 -3.92 116.67 112.08 1smg s ASP 36 Ca 0.00 0.58 0.08 0.00 1.18 0.00 0.00 52.55 54.39 1smg s ASP 36 Cb 0.00 0.45 -0.03 0.00 -0.34 0.00 0.00 42.92 43.00 1smg s ASP 36 CO 0.00 -0.47 -0.24 -0.51 0.68 0.00 0.00 175.17 174.63 1smg s ILE 37 N -1.10 1.92 0.47 2.11 -1.16 -0.97 -4.82 121.20 117.65 1smg s ILE 37 Ca -0.06 -1.28 -0.25 0.00 -0.51 0.00 0.00 60.65 58.55 1smg s ILE 37 Cb -0.00 -1.64 -0.08 0.00 0.61 0.00 0.00 42.46 41.34 1smg s ILE 37 CO 0.06 0.31 1.38 -1.20 -2.81 0.00 0.00 174.94 172.68 1smg n SER 38 N 1.86 3.01 0.25 4.50 7.64 -1.26 -3.02 113.62 126.60 1smg n SER 38 Ca -0.17 1.09 0.17 0.00 1.01 0.00 0.00 58.87 60.97 1smg n SER 38 Cb 0.52 -1.57 0.81 0.00 -1.01 0.00 0.00 64.21 62.96 1smg n SER 38 CO 0.00 0.00 0.00 0.71 -3.01 0.00 0.00 175.04 172.74 1smg h THR 39 N 2.06 0.00 -0.10 0.44 1.35 -1.95 -1.75 112.91 112.96 1smg h THR 39 Ca -0.50 -0.19 0.03 0.00 -0.55 0.00 0.00 66.41 65.19 1smg h THR 39 Cb 1.28 1.04 -0.00 0.00 -1.73 0.00 0.00 68.15 68.74 1smg h THR 39 CO 0.60 0.00 0.08 0.11 -0.25 0.00 0.00 175.52 176.06 1smg h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.98 0.17 116.57 121.05 1smg h LYS 40 Ca 0.00 0.00 -0.12 0.00 -1.87 0.00 0.00 60.65 58.66 1smg h LYS 40 Cb 0.22 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.51 1smg h LYS 40 CO 0.00 0.00 -1.21 0.00 -0.57 0.00 0.00 179.45 177.67 1smg h ALA 41 N 1.93 0.62 -1.23 3.86 0.00 -1.67 -3.34 119.26 119.43 1smg h ALA 41 Ca 0.05 -0.58 0.37 0.00 0.00 0.00 0.00 54.91 54.75 1smg h ALA 41 Cb 0.21 0.18 -0.11 0.00 0.00 0.00 0.00 17.79 18.07 1smg h ALA 41 CO -0.00 0.64 0.80 -0.07 0.00 0.00 0.00 179.25 180.62 1smg h LEU 42 N 0.00 0.29 0.16 0.00 -0.00 -0.97 0.13 115.31 114.92 1smg h LEU 42 Ca -0.11 0.10 0.02 0.00 -0.00 0.00 0.00 57.88 57.89 1smg h LEU 42 Cb 1.41 0.07 -0.04 0.00 -0.00 0.00 0.00 40.66 42.10 1smg h LEU 42 CO 0.03 -0.07 -0.35 1.23 -0.00 0.00 0.00 178.44 179.28 1smg h GLY 43 N 0.18 -0.70 2.00 0.83 0.00 -1.68 0.05 103.07 103.75 1smg h GLY 43 Ca 0.73 0.41 -0.02 0.00 0.00 0.00 0.00 47.33 48.45 1smg h GLY 43 CO -0.33 -0.26 -0.11 -0.84 0.00 0.00 0.00 176.54 175.00 1smg h THR 44 N -0.60 0.97 0.00 4.70 2.02 -1.04 -0.85 112.91 118.11 1smg h THR 44 Ca 0.02 -0.38 -0.06 0.00 0.77 0.00 0.00 66.41 66.76 1smg h THR 44 Cb 0.62 1.21 -0.01 0.00 -1.74 0.00 0.00 68.15 68.23 1smg h THR 44 CO -0.18 0.11 -0.27 0.58 0.37 0.00 0.00 175.52 176.13 1smg h VAL 45 N 0.00 1.00 -0.12 3.16 2.07 -0.22 -1.76 116.25 120.38 1smg h VAL 45 Ca -0.00 -0.97 -0.02 0.00 0.82 0.00 0.00 66.70 66.52 1smg h VAL 45 Cb 0.20 1.55 -0.00 0.00 -1.52 0.00 0.00 31.29 31.52 1smg h VAL 45 CO 0.01 0.26 -0.00 0.24 0.02 0.00 0.00 177.57 178.10 1smg h MET 46 N 0.00 0.22 0.00 1.57 0.00 0.37 -1.82 114.93 115.27 1smg h MET 46 Ca -0.00 -0.07 -0.06 0.00 0.00 0.00 0.00 59.70 59.56 1smg h MET 46 Cb 0.53 -0.02 -0.01 0.00 0.00 0.00 0.00 31.60 32.11 1smg h MET 46 CO 0.03 0.47 -0.31 -0.09 0.00 0.00 0.00 176.91 177.02 1smg h ARG 47 N -0.06 0.00 -0.14 1.72 2.43 -1.42 -1.01 114.38 115.91 1smg h ARG 47 Ca 0.03 0.00 -0.11 0.00 -0.81 0.00 0.00 59.98 59.09 1smg h ARG 47 Cb 0.38 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.93 1smg h ARG 47 CO 0.01 0.31 -0.34 0.52 -1.51 0.00 0.00 179.97 178.95 1smg h MET 48 N 0.00 0.47 0.00 0.20 2.86 -1.14 -3.37 114.93 113.96 1smg h MET 48 Ca -0.00 -0.33 -0.00 0.00 -2.06 0.00 0.00 59.70 57.31 1smg h MET 48 Cb 0.90 0.05 0.00 0.00 0.06 0.00 0.00 31.60 32.61 1smg h MET 48 CO 0.04 0.94 -0.00 -0.07 1.06 0.00 0.00 176.91 178.88 1smg h LEU 49 N 0.08 -0.00 0.00 1.22 3.38 -1.31 -3.50 115.31 115.19 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 0.95 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.70 1smg h LEU 49 CO 0.07 0.41 0.00 0.61 0.09 0.00 0.00 178.44 179.63 1smg n GLY 50 N 1.82 -0.33 3.55 0.83 0.00 -0.41 -5.11 105.19 105.54 1smg n GLY 50 Ca -0.00 0.11 -0.46 0.00 0.00 0.00 0.00 46.02 45.67 1smg n GLY 50 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1smg n GLN 51 N 0.00 1.06 -2.94 1.61 6.02 -1.06 -4.69 117.38 117.37 1smg n GLN 51 Ca 0.00 0.37 -0.14 0.00 -0.01 0.00 0.00 57.00 57.23 1smg n GLN 51 Cb 0.00 -1.68 0.03 0.00 1.02 0.00 0.00 30.24 29.61 1smg n GLN 51 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.06 174.34 1smg n ASN 52 N 1.46 -1.01 -4.67 1.08 5.15 -1.26 -2.99 115.26 113.01 1smg n ASN 52 Ca 0.12 -3.32 -0.29 0.00 -0.60 0.00 0.00 54.58 50.49 1smg n ASN 52 Cb 0.30 0.75 0.13 0.00 -0.53 0.00 0.00 39.78 40.43 1smg n ASN 52 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 1smg s PRO 53 N -0.81 1.30 0.46 1.20 0.04 -1.26 -5.03 135.00 130.90 1smg s PRO 53 Ca 0.31 0.07 -0.20 0.00 0.04 0.00 0.00 61.00 61.22 1smg s PRO 53 Cb 0.30 -1.88 -0.09 0.00 0.04 0.00 0.00 34.50 32.86 1smg s PRO 53 CO -0.09 -2.05 1.00 0.95 0.04 0.00 0.00 177.00 176.86 1smg s THR 54 N -3.51 4.06 0.65 1.26 -4.23 -1.26 -4.88 115.64 107.73 1smg s THR 54 Ca 0.65 1.27 0.31 0.00 -1.18 0.00 0.00 61.69 62.75 1smg s THR 54 Cb -0.11 -3.52 0.31 0.00 1.34 0.00 0.00 72.50 70.52 1smg s THR 54 CO 0.51 -0.29 1.95 0.50 -0.54 0.00 0.00 174.62 176.76 1smg h LYS 55 N 1.68 0.00 -0.17 3.99 3.64 -1.99 -0.88 116.57 122.85 1smg h LYS 55 Ca -0.49 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 58.88 1smg h LYS 55 Cb 1.20 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 33.01 1smg h LYS 55 CO 0.60 0.00 0.08 0.93 -2.27 0.00 0.00 179.45 178.79 1smg h GLU 56 N 0.00 0.24 0.00 1.90 4.39 -2.02 -2.14 114.58 116.95 1smg h GLU 56 Ca 0.00 -0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.67 1smg h GLU 56 Cb 0.59 -0.04 0.00 0.00 -0.10 0.00 0.00 28.75 29.19 1smg h GLU 56 CO 0.00 0.27 0.00 0.93 -1.16 0.00 0.00 179.01 179.05 1smg h GLU 57 N 0.14 0.00 -0.12 2.33 5.08 -1.54 -3.26 114.58 117.22 1smg h GLU 57 Ca 0.06 0.00 -0.06 0.00 -1.00 0.00 0.00 59.36 58.36 1smg h GLU 57 Cb 0.11 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.36 1smg h GLU 57 CO -0.01 0.00 -0.16 1.25 -1.00 0.00 0.00 179.01 179.09 1smg h LEU 58 N 0.00 0.35 -0.66 1.33 6.46 -1.07 -1.57 115.31 120.16 1smg h LEU 58 Ca 0.00 -0.51 0.00 0.00 -0.12 0.00 0.00 57.88 57.25 1smg h LEU 58 Cb 0.78 -0.10 -0.03 0.00 -0.73 0.00 0.00 40.66 40.58 1smg h LEU 58 CO 0.00 0.80 0.43 -0.78 -0.62 0.00 0.00 178.44 178.26 1smg h ASP 59 N -0.09 0.76 0.55 1.25 1.82 -1.45 -0.75 116.42 118.52 1smg h ASP 59 Ca 0.01 -0.03 -0.06 0.00 -0.39 0.00 0.00 57.03 56.57 1smg h ASP 59 Cb 0.71 -0.19 -0.01 0.00 0.68 0.00 0.00 39.33 40.52 1smg h ASP 59 CO 0.04 0.56 -0.29 0.00 -1.61 0.00 0.00 179.24 177.94 1smg h ALA 60 N 1.23 1.21 0.01 -0.78 0.00 -1.60 -2.69 119.26 116.64 1smg h ALA 60 Ca 0.24 -0.27 -0.19 0.00 0.00 0.00 0.00 54.91 54.69 1smg h ALA 60 Cb -0.09 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.64 1smg h ALA 60 CO -0.05 0.36 -0.90 0.82 0.00 0.00 0.00 179.25 179.49 1smg h ILE 61 N 0.00 1.56 0.23 0.00 2.04 -0.25 -3.06 117.51 118.04 1smg h ILE 61 Ca -0.00 -2.84 -0.01 0.00 1.00 0.00 0.00 64.86 63.01 1smg h ILE 61 Cb 0.65 2.57 0.00 0.00 -0.74 0.00 0.00 36.82 39.30 1smg h ILE 61 CO 0.04 0.82 -0.11 0.40 0.00 0.00 0.00 178.15 179.29 1smg h ILE 62 N 0.05 0.82 0.00 -0.67 2.04 -0.83 0.47 117.51 119.38 1smg h ILE 62 Ca -0.03 -0.32 0.00 0.00 1.00 0.00 0.00 64.86 65.50 1smg h ILE 62 Cb 1.55 1.01 0.00 0.00 -0.74 0.00 0.00 36.82 38.64 1smg h ILE 62 CO 0.13 0.07 0.00 -1.84 0.00 0.00 0.00 178.15 176.51 1smg n GLU 63 N -5.15 0.01 0.01 2.37 0.28 -1.18 -1.78 120.64 115.19 1smg n GLU 63 Ca -0.09 0.32 0.11 0.00 -0.16 0.00 0.00 57.16 57.33 1smg n GLU 63 Cb 0.20 -1.50 -0.14 0.00 1.43 0.00 0.00 31.44 31.43 1smg n GLU 63 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 1smg n GLU 64 N -1.49 0.65 0.03 3.44 -0.58 -0.76 -4.36 120.64 117.57 1smg n GLU 64 Ca 0.03 -0.14 -0.20 0.00 -0.42 0.00 0.00 57.16 56.43 1smg n GLU 64 Cb 0.12 -1.57 -0.14 0.00 -0.57 0.00 0.00 31.44 29.28 1smg n GLU 64 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1smg h VAL 65 N 0.00 0.84 -0.90 2.62 2.07 -0.11 -3.40 116.25 117.37 1smg h VAL 65 Ca -0.01 -2.52 -0.68 0.00 0.82 0.00 0.00 66.70 64.32 1smg h VAL 65 Cb 1.03 2.62 -0.08 0.00 -1.52 0.00 0.00 31.29 33.34 1smg h VAL 65 CO 0.00 0.83 2.16 -1.81 0.02 0.00 0.00 177.57 178.77 1smg s ASP 66 N -7.00 6.82 0.46 0.57 1.01 -0.92 -4.74 116.67 112.88 1smg s ASP 66 Ca -0.16 -2.40 0.16 0.00 0.71 0.00 0.00 52.55 50.86 1smg s ASP 66 Cb 0.06 -2.58 1.09 0.00 1.01 0.00 0.00 42.92 42.51 1smg s ASP 66 CO 0.82 -1.18 2.02 1.05 0.21 0.00 0.00 175.17 178.09 1smg h GLU 67 N 7.69 0.00 0.00 8.23 9.09 -1.86 -1.21 114.58 136.52 1smg h GLU 67 Ca 0.43 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.84 1smg h GLU 67 Cb 0.88 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.98 1smg h GLU 67 CO 1.45 0.16 -0.57 -0.40 0.05 0.00 0.00 179.01 179.70 1smg n ASP 68 N -4.26 0.56 -3.71 3.06 5.68 -1.26 -4.94 116.55 111.67 1smg n ASP 68 Ca -0.02 -0.29 -0.26 0.00 -0.50 0.00 0.00 54.79 53.71 1smg n ASP 68 Cb 0.23 0.33 0.06 0.00 -1.14 0.00 0.00 41.12 40.60 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 1.49 -0.53 0.18 6.12 0.00 -0.46 -4.86 105.19 107.13 1smg n GLY 69 Ca 0.05 0.23 0.07 0.00 0.00 0.00 0.00 46.02 46.38 1smg n GLY 69 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1smg h SER 70 N -2.48 0.00 0.00 1.61 4.64 -1.92 -3.47 113.55 111.93 1smg h SER 70 Ca -0.57 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.75 1smg h SER 70 Cb 1.37 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.46 1smg h SER 70 CO 0.60 0.26 0.00 0.61 -0.87 0.00 0.00 176.83 177.43 1smg n GLY 71 N 1.11 0.94 3.34 -0.77 0.00 -1.26 -5.08 105.19 103.46 1smg n GLY 71 Ca 0.03 -0.10 -0.15 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.00 0.04 -0.14 2.61 -4.23 -1.26 -4.77 115.64 105.89 1smg s THR 72 Ca 0.00 -0.31 -0.06 0.00 -1.18 0.00 0.00 61.69 60.13 1smg s THR 72 Cb 0.00 -0.75 -0.04 0.00 1.34 0.00 0.00 72.50 73.05 1smg s THR 72 CO 0.00 -0.17 0.09 -0.63 -0.54 0.00 0.00 174.62 173.37 1smg s ILE 73 N -1.31 5.09 0.38 2.99 -1.09 -1.17 -4.91 121.20 121.18 1smg s ILE 73 Ca -0.13 0.06 0.08 0.00 -2.23 0.00 0.00 60.65 58.43 1smg s ILE 73 Cb -0.03 -3.23 -0.05 0.00 -1.58 0.00 0.00 42.46 37.57 1smg s ILE 73 CO 0.06 0.56 0.17 -1.81 -1.23 0.00 0.00 174.94 172.69 1smg s ASP 74 N -0.53 4.54 0.23 3.58 1.11 -1.26 -2.28 116.67 122.06 1smg s ASP 74 Ca 0.11 -0.94 -0.06 0.00 0.18 0.00 0.00 52.55 51.84 1smg s ASP 74 Cb -0.12 -0.58 0.38 0.00 1.07 0.00 0.00 42.92 43.68 1smg s ASP 74 CO 0.02 -0.44 1.73 0.15 1.18 0.00 0.00 175.17 177.81 1smg h PHE 75 N 1.47 0.43 -0.50 4.23 3.57 -2.00 0.28 116.94 124.42 1smg h PHE 75 Ca -0.43 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.11 1smg h PHE 75 Cb 1.25 -0.09 -0.02 0.00 2.79 0.00 0.00 35.95 39.88 1smg h PHE 75 CO 0.62 0.06 0.32 1.05 -2.23 0.00 0.00 178.31 178.13 1smg h GLU 76 N 0.41 0.66 0.00 1.11 4.11 -1.95 0.15 114.58 119.07 1smg h GLU 76 Ca 0.37 -0.04 0.00 0.00 0.07 0.00 0.00 59.36 59.76 1smg h GLU 76 Cb 0.53 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.64 1smg h GLU 76 CO -0.38 0.44 0.00 0.93 0.07 0.00 0.00 179.01 180.07 1smg h GLU 77 N 0.68 0.00 0.60 1.06 5.08 -0.96 -3.33 114.58 117.71 1smg h GLU 77 Ca 0.18 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.51 1smg h GLU 77 Cb -0.06 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.19 1smg h GLU 77 CO -0.04 0.00 -0.29 0.35 -1.00 0.00 0.00 179.01 178.03 1smg h PHE 78 N 0.00 -0.75 -1.03 4.33 3.04 0.14 -2.59 116.94 120.07 1smg h PHE 78 Ca 0.00 -0.02 0.30 0.00 3.98 0.00 0.00 57.97 62.23 1smg h PHE 78 Cb 0.83 0.25 -0.04 0.00 2.56 0.00 0.00 35.95 39.54 1smg h PHE 78 CO 0.00 -0.47 0.99 -0.07 -2.02 0.00 0.00 178.31 176.74 1smg h LEU 79 N -1.10 0.00 0.09 0.59 3.38 -1.64 0.39 115.31 117.02 1smg h LEU 79 Ca -0.08 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.88 1smg h LEU 79 Cb 0.62 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.37 1smg h LEU 79 CO 0.14 0.00 -0.04 0.58 0.09 0.00 0.00 178.44 179.20 1smg h VAL 80 N 0.00 1.15 -0.50 1.22 2.07 -1.59 -1.89 116.25 116.71 1smg h VAL 80 Ca 0.49 -1.08 0.02 0.00 0.82 0.00 0.00 66.70 66.95 1smg h VAL 80 Cb 2.47 1.82 -0.03 0.00 -1.52 0.00 0.00 31.29 34.03 1smg h VAL 80 CO -0.01 0.26 0.33 -0.03 0.02 0.00 0.00 177.57 178.14 1smg h MET 81 N -0.64 0.59 0.58 1.57 1.85 0.02 0.32 114.93 119.22 1smg h MET 81 Ca -0.01 -0.04 -0.03 0.00 -0.61 0.00 0.00 59.70 59.01 1smg h MET 81 Cb 0.51 -0.13 0.01 0.00 0.43 0.00 0.00 31.60 32.42 1smg h MET 81 CO 0.02 0.39 -0.28 0.52 -0.40 0.00 0.00 176.91 177.17 1smg h MET 82 N 0.61 -0.75 0.00 0.39 2.07 -1.33 -2.98 114.93 112.95 1smg h MET 82 Ca 0.19 0.05 0.00 0.00 -2.07 0.00 0.00 59.70 57.87 1smg h MET 82 Cb 0.02 0.17 0.00 0.00 -1.87 0.00 0.00 31.60 29.92 1smg h MET 82 CO -0.05 -0.50 0.00 0.28 1.07 0.00 0.00 176.91 177.71 1smg n VAL 83 N -5.29 1.27 0.04 -2.22 0.31 -0.72 -1.74 118.33 109.99 1smg n VAL 83 Ca -0.10 0.33 0.12 0.00 -0.01 0.00 0.00 64.34 64.69 1smg n VAL 83 Cb 0.31 -1.18 0.58 0.00 -0.91 0.00 0.00 33.84 32.64 1smg n VAL 83 CO 0.00 0.00 0.00 0.03 -1.32 0.00 0.00 176.83 175.54 1smg h ARG 84 N 0.00 0.20 -0.01 5.55 3.08 -0.20 -3.32 114.38 119.69 1smg h ARG 84 Ca 0.00 -0.01 -0.17 0.00 0.07 0.00 0.00 59.98 59.86 1smg h ARG 84 Cb 0.18 -0.04 -0.15 0.00 0.08 0.00 0.00 29.97 30.03 1smg h ARG 84 CO 0.00 0.13 -0.29 0.00 -1.07 0.00 0.00 179.97 178.74 1smg n GLN 85 N -4.46 1.37 0.11 0.04 0.00 -1.04 -4.93 117.38 108.46 1smg n GLN 85 Ca 0.06 -1.28 0.13 0.00 0.00 0.00 0.00 57.00 55.91 1smg n GLN 85 Cb 0.33 0.37 0.44 0.00 0.00 0.00 0.00 30.24 31.38 1smg n GLN 85 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1smg n MET 86 N -1.50 0.23 -0.05 2.61 0.00 -0.71 -3.18 117.12 114.51 1smg n MET 86 Ca -0.17 0.27 -0.07 0.00 0.00 0.00 0.00 57.70 57.73 1smg n MET 86 Cb 0.88 -1.81 -0.14 0.00 0.00 0.00 0.00 33.22 32.14 1smg n MET 86 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 175.97 177.60 1smg n LYS 87 N -2.22 0.66 -3.25 3.17 5.02 -1.26 -4.95 118.16 115.33 1smg n LYS 87 Ca 0.05 0.13 -0.19 0.00 -2.02 0.00 0.00 58.31 56.27 1smg n LYS 87 Cb 0.36 -1.66 -0.02 0.00 -0.02 0.00 0.00 35.03 33.70 1smg n LYS 87 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 1smg n GLU 88 N -2.86 -2.64 -0.47 1.97 1.02 -1.19 -4.68 120.64 111.79 1smg n GLU 88 Ca -0.23 0.29 0.00 0.00 -0.02 0.00 0.00 57.16 57.20 1smg n GLU 88 Cb 1.06 -4.90 0.00 0.00 -0.02 0.00 0.00 31.44 27.58 1smg n GLU 88 CO 0.00 0.00 0.00 -0.25 1.18 0.00 0.00 177.13 178.06 1smg n ASP 89 N -2.05 0.00 0.00 1.62 8.00 -1.26 -5.21 116.55 117.65 1smg n ASP 89 Ca 0.00 -1.67 0.00 0.00 0.71 0.00 0.00 54.79 53.84 1smg n ASP 89 Cb 0.52 -0.13 0.00 0.00 -0.02 0.00 0.00 41.12 41.49 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81