#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 -4.11 0.00 3.41 -1.26 -5.16 113.62 106.49 1smg n SER 2 Ca 0.00 0.00 -0.16 0.00 -0.26 0.00 0.00 58.87 58.45 1smg n SER 2 Cb 0.00 0.00 -0.12 0.00 -0.26 0.00 0.00 64.21 63.83 1smg n SER 2 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1smg s MET 3 N -0.50 0.67 0.23 4.33 0.00 -1.26 -5.16 119.30 117.62 1smg s MET 3 Ca 0.00 -0.84 0.09 0.00 0.00 0.00 0.00 55.69 54.94 1smg s MET 3 Cb 0.00 -0.56 -0.04 0.00 0.00 0.00 0.00 34.83 34.23 1smg s MET 3 CO 0.00 0.12 0.00 0.95 0.00 0.00 0.00 175.02 176.09 1smg s THR 4 N -1.30 3.57 0.21 3.16 -4.23 -1.26 -5.00 115.64 110.79 1smg s THR 4 Ca -0.06 -1.72 0.29 0.00 -1.18 0.00 0.00 61.69 59.02 1smg s THR 4 Cb -0.10 -2.87 0.31 0.00 1.34 0.00 0.00 72.50 71.18 1smg s THR 4 CO 0.01 -0.28 1.96 0.44 -0.54 0.00 0.00 174.62 176.21 1smg h ASP 5 N 2.17 0.00 -0.84 3.99 3.32 -2.01 -2.82 116.42 120.24 1smg h ASP 5 Ca -0.46 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 56.59 1smg h ASP 5 Cb 1.23 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 40.74 1smg h ASP 5 CO 0.59 0.12 0.52 0.06 -1.72 0.00 0.00 179.24 178.81 1smg h GLN 6 N 0.00 1.13 0.00 3.56 3.07 -2.01 -0.66 115.11 120.21 1smg h GLN 6 Ca -0.00 -0.09 0.00 0.00 0.09 0.00 0.00 58.65 58.65 1smg h GLN 6 Cb 0.55 -0.24 0.00 0.00 0.08 0.00 0.00 27.48 27.87 1smg h GLN 6 CO 0.02 0.78 0.00 1.96 0.09 0.00 0.00 178.83 181.68 1smg h GLN 7 N 1.16 0.00 -0.28 0.06 4.20 -1.85 -1.94 115.11 116.46 1smg h GLN 7 Ca 0.30 0.00 -0.16 0.00 0.06 0.00 0.00 58.65 58.85 1smg h GLN 7 Cb -0.07 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 27.71 1smg h GLN 7 CO -0.06 0.00 -0.46 0.00 -0.67 0.00 0.00 178.83 177.64 1smg h ALA 8 N 2.19 0.43 0.03 3.87 0.00 -1.13 -1.76 119.26 122.89 1smg h ALA 8 Ca 0.00 -0.48 -0.27 0.00 0.00 0.00 0.00 54.91 54.16 1smg h ALA 8 Cb 0.72 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.40 1smg h ALA 8 CO 0.00 0.58 -1.48 1.49 0.00 0.00 0.00 179.25 179.84 1smg h GLU 9 N 0.56 0.06 -0.02 0.00 4.57 -1.48 -3.09 114.58 115.18 1smg h GLU 9 Ca 0.02 -0.09 -0.00 0.00 -1.18 0.00 0.00 59.36 58.10 1smg h GLU 9 Cb 1.07 0.04 -0.00 0.00 -0.16 0.00 0.00 28.75 29.69 1smg h GLU 9 CO 0.11 0.78 -0.00 0.00 -1.18 0.00 0.00 179.01 178.72 1smg h ALA 10 N 0.87 0.03 -0.27 2.92 0.00 -1.38 -0.73 119.26 120.69 1smg h ALA 10 Ca -0.20 -0.18 -0.06 0.00 0.00 0.00 0.00 54.91 54.47 1smg h ALA 10 Cb 1.94 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 19.71 1smg h ALA 10 CO 0.11 -0.29 -0.09 -0.09 0.00 0.00 0.00 179.25 178.89 1smg h ARG 11 N -0.31 0.44 0.00 0.00 2.43 -1.46 0.12 114.38 115.60 1smg h ARG 11 Ca 0.00 -0.11 -0.11 0.00 -0.81 0.00 0.00 59.98 58.96 1smg h ARG 11 Cb 0.36 -0.06 -0.02 0.00 -0.42 0.00 0.00 29.97 29.84 1smg h ARG 11 CO 0.00 0.54 -0.50 0.00 -1.51 0.00 0.00 179.97 178.50 1smg h ALA 12 N 1.50 0.99 0.00 2.80 0.00 -1.43 -3.00 119.26 120.11 1smg h ALA 12 Ca 0.08 -0.46 -0.00 0.00 0.00 0.00 0.00 54.91 54.53 1smg h ALA 12 Cb 0.42 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.13 1smg h ALA 12 CO 0.02 0.63 -0.84 0.35 0.00 0.00 0.00 179.25 179.40 1smg h PHE 13 N 0.00 0.00 -3.26 0.00 3.04 -0.48 -3.45 116.94 112.79 1smg h PHE 13 Ca -0.01 0.00 -0.58 0.00 3.98 0.00 0.00 57.97 61.36 1smg h PHE 13 Cb 1.00 0.00 -0.08 0.00 2.56 0.00 0.00 35.95 39.43 1smg h PHE 13 CO 0.00 0.01 -0.19 -0.51 -2.02 0.00 0.00 178.31 175.61 1smg s LEU 14 N -5.51 4.31 0.70 0.59 1.43 -0.03 -5.07 118.68 115.10 1smg s LEU 14 Ca 0.01 0.79 -0.11 0.00 -1.03 0.00 0.00 54.13 53.79 1smg s LEU 14 Cb 0.09 -2.61 0.02 0.00 0.03 0.00 0.00 46.19 43.71 1smg s LEU 14 CO 0.77 0.09 1.08 -0.44 0.23 0.00 0.00 176.35 178.08 1smg s SER 15 N 0.22 5.40 0.38 2.29 0.01 -1.26 -4.81 113.70 115.93 1smg s SER 15 Ca 0.24 1.05 0.05 0.00 1.31 0.00 0.00 55.95 58.59 1smg s SER 15 Cb -0.15 -1.85 0.75 0.00 0.21 0.00 0.00 66.02 64.98 1smg s SER 15 CO 0.10 -1.34 2.02 1.05 0.41 0.00 0.00 173.24 175.48 1smg h GLU 16 N -0.62 0.65 0.00 12.44 4.11 -1.97 -0.20 114.58 129.00 1smg h GLU 16 Ca -0.45 -0.05 -0.02 0.00 0.07 0.00 0.00 59.36 58.91 1smg h GLU 16 Cb 1.26 -0.14 -0.00 0.00 0.50 0.00 0.00 28.75 30.36 1smg h GLU 16 CO 0.63 0.45 -0.11 1.05 0.07 0.00 0.00 179.01 181.11 1smg h GLU 17 N 0.67 0.00 0.00 1.06 9.09 -1.99 -2.07 114.58 121.34 1smg h GLU 17 Ca 0.18 0.00 -0.03 0.00 0.05 0.00 0.00 59.36 59.56 1smg h GLU 17 Cb -0.04 0.00 -0.00 0.00 -1.65 0.00 0.00 28.75 27.05 1smg h GLU 17 CO -0.04 0.11 -0.37 1.98 0.05 0.00 0.00 179.01 180.74 1smg h MET 18 N 0.00 0.00 -0.74 1.06 4.05 -1.42 -3.07 114.93 114.81 1smg h MET 18 Ca -0.00 0.00 0.13 0.00 -0.28 0.00 0.00 59.70 59.55 1smg h MET 18 Cb 0.54 0.00 -0.05 0.00 -0.80 0.00 0.00 31.60 31.30 1smg h MET 18 CO 0.01 0.23 0.49 0.82 0.23 0.00 0.00 176.91 178.70 1smg h ILE 19 N -1.00 0.83 -0.30 1.77 2.04 -1.38 -0.63 117.51 118.84 1smg h ILE 19 Ca -0.05 -0.16 -0.08 0.00 1.00 0.00 0.00 64.86 65.57 1smg h ILE 19 Cb 0.48 0.32 -0.01 0.00 -0.74 0.00 0.00 36.82 36.88 1smg h ILE 19 CO -0.03 0.09 -0.13 0.00 0.00 0.00 0.00 178.15 178.08 1smg h ALA 20 N 1.65 0.42 0.00 1.87 0.00 -1.51 -2.86 119.26 118.82 1smg h ALA 20 Ca 0.36 -0.32 -0.05 0.00 0.00 0.00 0.00 54.91 54.90 1smg h ALA 20 Cb 0.74 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.42 1smg h ALA 20 CO -0.12 0.29 -0.24 1.05 0.00 0.00 0.00 179.25 180.23 1smg h GLU 21 N 0.37 0.00 -0.16 0.00 4.11 -1.12 -2.74 114.58 115.04 1smg h GLU 21 Ca 0.07 0.00 -0.11 0.00 0.07 0.00 0.00 59.36 59.39 1smg h GLU 21 Cb 0.64 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.88 1smg h GLU 21 CO 0.04 0.24 -0.39 0.74 0.07 0.00 0.00 179.01 179.71 1smg h PHE 22 N 0.00 0.41 0.00 2.06 0.04 -0.95 -2.51 116.94 115.99 1smg h PHE 22 Ca -0.00 -0.11 -0.02 0.00 2.80 0.00 0.00 57.97 60.64 1smg h PHE 22 Cb 0.64 -0.09 -0.00 0.00 2.20 0.00 0.00 35.95 38.70 1smg h PHE 22 CO 0.00 0.69 -0.09 -0.22 -0.60 0.00 0.00 178.31 178.10 1smg h LYS 23 N 0.29 0.00 -0.06 1.51 1.63 -1.34 -2.61 116.57 116.00 1smg h LYS 23 Ca 0.03 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.83 1smg h LYS 23 Cb 0.82 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 32.45 1smg h LYS 23 CO 0.07 0.09 0.04 0.00 -3.45 0.00 0.00 179.45 176.19 1smg h ALA 24 N 1.91 0.08 0.00 5.00 0.00 -1.53 -2.10 119.26 122.62 1smg h ALA 24 Ca -0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.84 1smg h ALA 24 Cb 0.26 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1smg h ALA 24 CO 0.01 -0.42 -0.23 0.00 0.00 0.00 0.00 179.25 178.61 1smg h ALA 25 N 1.00 1.00 -0.44 0.00 0.00 -1.60 -3.13 119.26 116.09 1smg h ALA 25 Ca 0.02 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1smg h ALA 25 Cb 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.77 1smg h ALA 25 CO -0.00 0.29 0.00 0.34 0.00 0.00 0.00 179.25 179.87 1smg n PHE 26 N -3.37 0.00 0.28 0.00 7.35 -0.81 -1.66 117.46 119.26 1smg n PHE 26 Ca 0.00 0.00 0.14 0.00 -0.76 0.00 0.00 57.45 56.83 1smg n PHE 26 Cb 0.45 -0.43 0.74 0.00 0.35 0.00 0.00 39.48 40.59 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 -0.01 -2.13 3.32 -1.62 -1.09 116.42 114.88 1smg h ASP 27 Ca 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.04 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 -0.03 -0.03 -1.72 0.00 0.00 179.24 177.46 1smg h MET 28 N 0.00 0.04 -0.71 3.56 4.05 -1.36 -3.08 114.93 117.43 1smg h MET 28 Ca 0.00 -0.03 0.00 0.00 -0.28 0.00 0.00 59.70 59.39 1smg h MET 28 Cb 0.52 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.33 1smg h MET 28 CO 0.00 0.61 0.00 1.19 0.23 0.00 0.00 176.91 178.94 1smg n PHE 29 N -4.77 0.86 -1.87 1.39 3.72 -0.46 -4.22 117.46 112.10 1smg n PHE 29 Ca -0.09 -0.31 -0.36 0.00 -0.05 0.00 0.00 57.45 56.65 1smg n PHE 29 Cb 0.31 -0.23 0.04 0.00 -0.94 0.00 0.00 39.48 38.66 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 0.34 6.94 0.25 4.37 2.03 -0.89 -4.47 116.55 125.11 1smg n ASP 30 Ca 0.13 -3.80 0.15 0.00 0.52 0.00 0.00 54.79 51.78 1smg n ASP 30 Cb 0.60 -0.90 0.79 0.00 -0.72 0.00 0.00 41.12 40.90 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1smg h ALA 31 N 2.63 1.09 -0.07 -1.67 0.00 -1.80 0.10 119.26 119.55 1smg h ALA 31 Ca 0.52 0.00 -0.20 0.00 0.00 0.00 0.00 54.91 55.23 1smg h ALA 31 Cb 0.47 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.26 1smg h ALA 31 CO 1.33 -0.09 -0.80 0.22 0.00 0.00 0.00 179.25 179.91 1smg h ASP 32 N 0.00 0.57 0.00 0.00 1.82 -1.87 -3.47 116.42 113.48 1smg h ASP 32 Ca 0.00 -0.40 0.00 0.00 -0.39 0.00 0.00 57.03 56.24 1smg h ASP 32 Cb 0.22 -0.17 0.00 0.00 0.68 0.00 0.00 39.33 40.06 1smg h ASP 32 CO 0.00 1.16 0.00 0.61 -1.61 0.00 0.00 179.24 179.40 1smg n GLY 33 N 0.69 2.16 0.09 -0.78 0.00 0.02 -4.83 105.19 102.54 1smg n GLY 33 Ca -0.05 0.00 0.07 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 -2.00 -0.83 0.39 -0.02 0.00 -1.26 -4.78 105.19 96.69 1smg n GLY 34 Ca 0.00 0.10 0.00 0.00 0.00 0.00 0.00 46.02 46.12 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 -1.05 1.51 3.54 -0.02 0.00 -1.26 -5.08 105.19 102.82 1smg n GLY 35 Ca -0.00 -0.18 -0.14 0.00 0.00 0.00 0.00 46.02 45.70 1smg n GLY 35 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1smg s ASP 36 N -2.19 -0.51 0.39 1.61 -4.77 -1.26 -4.73 116.67 105.20 1smg s ASP 36 Ca 0.00 0.52 0.08 0.00 -3.30 0.00 0.00 52.55 49.85 1smg s ASP 36 Cb 0.00 0.42 -0.02 0.00 -1.09 0.00 0.00 42.92 42.24 1smg s ASP 36 CO 0.00 -0.50 0.37 -0.51 0.70 0.00 0.00 175.17 175.24 1smg s ILE 37 N -1.30 3.01 0.18 2.11 2.07 -1.06 -4.73 121.20 121.47 1smg s ILE 37 Ca -0.06 -1.31 -0.06 0.00 -1.41 0.00 0.00 60.65 57.82 1smg s ILE 37 Cb -0.00 -3.07 -0.06 0.00 0.13 0.00 0.00 42.46 39.46 1smg s ILE 37 CO 0.05 -0.06 0.44 -0.55 -1.91 0.00 0.00 174.94 172.91 1smg s SER 38 N -4.11 6.52 0.22 4.50 0.15 -1.26 -2.46 113.70 117.26 1smg s SER 38 Ca 0.46 0.68 0.21 0.00 0.70 0.00 0.00 55.95 58.00 1smg s SER 38 Cb -0.05 -2.13 0.92 0.00 -1.71 0.00 0.00 66.02 63.06 1smg s SER 38 CO 0.28 -0.01 1.65 0.35 1.20 0.00 0.00 173.24 176.71 1smg n THR 39 N -0.11 0.92 0.15 6.45 -2.24 -1.26 -1.85 114.28 116.34 1smg n THR 39 Ca -0.02 0.31 0.01 0.00 -2.27 0.00 0.00 64.05 62.08 1smg n THR 39 Cb 0.52 -1.22 0.21 0.00 -2.10 0.00 0.00 70.33 67.74 1smg n THR 39 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 1smg h LYS 40 N 0.00 0.00 -0.01 -0.78 1.79 -1.96 -2.53 116.57 113.08 1smg h LYS 40 Ca 0.00 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 1smg h LYS 40 Cb 0.29 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.94 1smg h LYS 40 CO 0.00 0.54 -0.02 0.00 -1.08 0.00 0.00 179.45 178.90 1smg n ALA 41 N -2.37 2.66 -0.17 3.86 0.00 -0.77 -3.87 120.51 119.85 1smg n ALA 41 Ca -0.01 -0.29 -0.08 0.00 0.00 0.00 0.00 53.44 53.06 1smg n ALA 41 Cb 0.59 -1.37 0.01 0.00 0.00 0.00 0.00 19.45 18.68 1smg n ALA 41 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1smg h LEU 42 N 0.89 0.67 -2.09 0.00 -0.00 -1.52 -1.68 115.31 111.58 1smg h LEU 42 Ca 0.00 -0.17 0.09 0.00 -0.00 0.00 0.00 57.88 57.80 1smg h LEU 42 Cb 0.23 -0.17 -0.01 0.00 -0.00 0.00 0.00 40.66 40.70 1smg h LEU 42 CO 0.00 0.66 0.31 1.23 -0.00 0.00 0.00 178.44 180.64 1smg h GLY 43 N 0.64 0.00 1.12 0.83 0.00 -1.76 0.14 103.07 104.03 1smg h GLY 43 Ca 0.16 0.00 -0.23 0.00 0.00 0.00 0.00 47.33 47.26 1smg h GLY 43 CO -0.01 0.00 -0.88 -0.84 0.00 0.00 0.00 176.54 174.81 1smg h THR 44 N 0.00 1.30 0.54 4.70 2.02 -1.56 -3.17 112.91 116.74 1smg h THR 44 Ca 0.15 -2.12 -0.03 0.00 0.77 0.00 0.00 66.41 65.19 1smg h THR 44 Cb 0.78 2.30 0.01 0.00 -1.74 0.00 0.00 68.15 69.50 1smg h THR 44 CO -0.00 0.65 -0.26 0.58 0.37 0.00 0.00 175.52 176.86 1smg h VAL 45 N 0.34 0.39 -0.58 3.16 2.07 -0.76 -2.08 116.25 118.80 1smg h VAL 45 Ca -0.10 -0.30 0.17 0.00 0.82 0.00 0.00 66.70 67.29 1smg h VAL 45 Cb 1.53 0.50 -0.02 0.00 -1.52 0.00 0.00 31.29 31.78 1smg h VAL 45 CO 0.18 0.04 0.78 0.24 0.02 0.00 0.00 177.57 178.83 1smg h MET 46 N -0.93 0.00 0.00 1.57 2.86 -1.49 0.49 114.93 117.43 1smg h MET 46 Ca -0.07 0.00 -0.11 0.00 -2.06 0.00 0.00 59.70 57.46 1smg h MET 46 Cb 0.62 0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.29 1smg h MET 46 CO 0.12 0.00 -0.42 0.00 1.06 0.00 0.00 176.91 177.67 1smg h ARG 47 N 0.00 0.28 0.54 1.72 2.47 -1.36 -2.89 114.38 115.14 1smg h ARG 47 Ca 0.27 -0.31 -0.03 0.00 -1.26 0.00 0.00 59.98 58.66 1smg h ARG 47 Cb 1.83 0.09 0.01 0.00 -1.65 0.00 0.00 29.97 30.24 1smg h ARG 47 CO -0.00 1.02 -0.26 0.52 0.56 0.00 0.00 179.97 181.80 1smg h MET 48 N -0.32 -0.69 -0.00 0.04 2.86 0.28 -3.34 114.93 113.75 1smg h MET 48 Ca -0.05 0.05 0.00 0.00 -2.06 0.00 0.00 59.70 57.63 1smg h MET 48 Cb 1.17 0.16 -0.00 0.00 0.06 0.00 0.00 31.60 32.98 1smg h MET 48 CO 0.08 -0.46 -0.00 -0.07 1.06 0.00 0.00 176.91 177.52 1smg h LEU 49 N -1.19 -0.00 0.00 1.22 3.38 -1.31 -3.47 115.31 113.95 1smg h LEU 49 Ca -0.07 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.90 1smg h LEU 49 Cb 0.55 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.30 1smg h LEU 49 CO 0.12 -0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.26 1smg n GLY 50 N -1.00 -0.06 3.60 0.83 0.00 -1.09 -5.10 105.19 102.37 1smg n GLY 50 Ca -0.00 0.25 -0.61 0.00 0.00 0.00 0.00 46.02 45.65 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 0.46 -3.81 1.61 10.64 -1.24 -4.79 117.38 120.26 1smg n GLN 51 Ca 0.00 0.16 -0.31 0.00 -1.83 0.00 0.00 57.00 55.02 1smg n GLN 51 Cb 0.00 -1.78 -0.10 0.00 -0.86 0.00 0.00 30.24 27.49 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 4.28 5.22 0.68 2.61 -0.87 -1.26 -4.32 114.94 121.27 1smg s ASN 52 Ca 1.07 -3.71 -0.11 0.00 -1.57 0.00 0.00 52.86 48.54 1smg s ASN 52 Cb -1.30 -1.74 -0.00 0.00 -0.02 0.00 0.00 41.25 38.18 1smg s ASN 52 CO 0.70 -0.14 1.06 -2.16 -2.57 0.00 0.00 177.10 173.99 1smg s PRO 53 N -1.28 3.10 0.39 -0.60 0.04 -1.26 -5.03 135.00 130.36 1smg s PRO 53 Ca 0.25 0.76 -0.25 0.00 0.04 0.00 0.00 61.00 61.80 1smg s PRO 53 Cb -0.08 -2.02 -0.09 0.00 0.04 0.00 0.00 34.50 32.35 1smg s PRO 53 CO -0.13 -0.93 1.06 0.95 0.04 0.00 0.00 177.00 177.99 1smg s THR 54 N -3.16 3.64 0.31 1.26 -4.23 -1.26 -4.83 115.64 107.37 1smg s THR 54 Ca 0.57 1.31 0.07 0.00 -1.18 0.00 0.00 61.69 62.46 1smg s THR 54 Cb -0.12 -3.70 0.34 0.00 1.34 0.00 0.00 72.50 70.36 1smg s THR 54 CO 0.54 0.05 1.62 0.07 -0.54 0.00 0.00 174.62 176.37 1smg h LYS 55 N 2.65 0.15 -0.36 3.99 2.10 -1.99 0.43 116.57 123.54 1smg h LYS 55 Ca -0.48 -0.01 0.06 0.00 -2.00 0.00 0.00 60.65 58.22 1smg h LYS 55 Cb 1.22 -0.03 -0.05 0.00 -0.90 0.00 0.00 32.23 32.46 1smg h LYS 55 CO 0.63 0.10 0.05 0.93 -2.00 0.00 0.00 179.45 179.16 1smg h GLU 56 N 0.16 0.16 0.00 0.07 3.07 -2.01 0.35 114.58 116.38 1smg h GLU 56 Ca 0.64 -0.01 -0.03 0.00 -0.50 0.00 0.00 59.36 59.46 1smg h GLU 56 Cb 1.41 -0.04 -0.00 0.00 -0.84 0.00 0.00 28.75 29.28 1smg h GLU 56 CO -0.72 0.11 -0.15 0.93 -1.40 0.00 0.00 179.01 177.78 1smg h GLU 57 N 0.17 0.00 -0.11 2.33 4.39 -0.54 -2.81 114.58 118.01 1smg h GLU 57 Ca 0.17 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.81 1smg h GLU 57 Cb 0.21 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 28.86 1smg h GLU 57 CO -0.24 0.15 -0.18 1.25 -1.16 0.00 0.00 179.01 178.82 1smg h LEU 58 N 0.00 0.35 -0.74 1.33 5.85 0.20 -1.71 115.31 120.60 1smg h LEU 58 Ca -0.00 -0.54 0.00 0.00 0.84 0.00 0.00 57.88 58.19 1smg h LEU 58 Cb 0.42 -0.10 -0.04 0.00 0.37 0.00 0.00 40.66 41.32 1smg h LEU 58 CO 0.02 0.82 0.47 0.44 -0.34 0.00 0.00 178.44 179.85 1smg h ASP 59 N -0.11 0.86 0.54 1.25 3.32 -1.08 -0.78 116.42 120.43 1smg h ASP 59 Ca 0.01 -0.04 -0.06 0.00 0.02 0.00 0.00 57.03 56.96 1smg h ASP 59 Cb 0.75 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 40.07 1smg h ASP 59 CO 0.04 0.64 -0.29 0.00 -1.72 0.00 0.00 179.24 177.91 1smg h ALA 60 N 1.26 1.22 0.00 3.45 0.00 -1.49 -2.67 119.26 121.03 1smg h ALA 60 Ca 0.27 -0.27 -0.20 0.00 0.00 0.00 0.00 54.91 54.71 1smg h ALA 60 Cb -0.09 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 1smg h ALA 60 CO -0.06 0.37 -0.89 0.82 0.00 0.00 0.00 179.25 179.49 1smg h ILE 61 N 0.00 1.48 -0.27 0.00 2.04 -0.28 -2.87 117.51 117.61 1smg h ILE 61 Ca -0.00 -2.59 -0.02 0.00 1.00 0.00 0.00 64.86 63.25 1smg h ILE 61 Cb 0.65 2.46 -0.01 0.00 -0.74 0.00 0.00 36.82 39.17 1smg h ILE 61 CO 0.04 0.76 0.11 0.40 0.00 0.00 0.00 178.15 179.45 1smg h ILE 62 N 0.13 1.17 0.00 -0.67 2.04 -0.84 -1.63 117.51 117.72 1smg h ILE 62 Ca -0.05 -0.53 -0.05 0.00 1.00 0.00 0.00 64.86 65.23 1smg h ILE 62 Cb 1.52 1.02 -0.01 0.00 -0.74 0.00 0.00 36.82 38.61 1smg h ILE 62 CO 0.14 0.18 -0.25 -0.08 0.00 0.00 0.00 178.15 178.14 1smg h GLU 63 N 0.29 0.00 0.00 2.37 4.57 -1.57 -1.28 114.58 118.96 1smg h GLU 63 Ca 0.09 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.27 1smg h GLU 63 Cb 0.18 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.77 1smg h GLU 63 CO -0.01 0.25 -0.04 0.39 -1.18 0.00 0.00 179.01 178.42 1smg n GLU 64 N -3.97 0.03 -0.10 1.92 1.02 -0.89 -3.76 120.64 114.88 1smg n GLU 64 Ca -0.02 0.02 -0.23 0.00 -0.02 0.00 0.00 57.16 56.91 1smg n GLU 64 Cb 0.32 -1.53 -0.12 0.00 -0.02 0.00 0.00 31.44 30.09 1smg n GLU 64 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1smg n VAL 65 N -1.58 1.57 -2.14 2.62 0.31 -0.56 -4.59 118.33 113.97 1smg n VAL 65 Ca 0.07 -0.44 -0.42 0.00 -0.01 0.00 0.00 64.34 63.53 1smg n VAL 65 Cb 0.35 -1.73 0.00 0.00 -0.91 0.00 0.00 33.84 31.55 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 -3.80 4.39 0.01 4.52 9.92 -0.73 -4.69 116.55 126.18 1smg n ASP 66 Ca -0.44 -2.89 0.05 0.00 -0.53 0.00 0.00 54.79 50.99 1smg n ASP 66 Cb 0.92 -1.69 0.24 0.00 -0.64 0.00 0.00 41.12 39.95 1smg n ASP 66 CO 0.00 0.00 0.00 -0.62 0.13 0.00 0.00 177.20 176.71 1smg n GLU 67 N 6.96 0.01 -0.00 -1.24 -0.58 -1.26 -1.76 120.64 122.77 1smg n GLU 67 Ca 0.50 0.34 0.07 0.00 -0.42 0.00 0.00 57.16 57.64 1smg n GLU 67 Cb 0.42 -1.53 -0.14 0.00 -0.57 0.00 0.00 31.44 29.62 1smg n GLU 67 CO 0.00 0.00 0.00 -0.40 -0.48 0.00 0.00 177.13 176.25 1smg n ASP 68 N -1.56 0.20 -1.36 1.62 5.68 -1.26 -4.99 116.55 114.88 1smg n ASP 68 Ca 0.02 0.08 -0.07 0.00 -0.50 0.00 0.00 54.79 54.32 1smg n ASP 68 Cb 0.12 1.44 0.02 0.00 -1.14 0.00 0.00 41.12 41.57 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 1.34 0.41 0.11 6.12 0.00 -0.72 -4.94 105.19 107.50 1smg n GLY 69 Ca -0.09 -0.42 -0.17 0.00 0.00 0.00 0.00 46.02 45.34 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 -0.72 0.47 0.00 1.61 4.64 -1.94 -3.48 113.55 114.14 1smg h SER 70 Ca -0.18 -0.51 0.00 0.00 -0.47 0.00 0.00 61.79 60.63 1smg h SER 70 Cb 1.12 -0.15 0.00 0.00 -0.31 0.00 0.00 62.40 63.05 1smg h SER 70 CO 0.18 1.40 0.00 0.61 -0.87 0.00 0.00 176.83 178.15 1smg n GLY 71 N 1.56 1.04 3.18 -0.77 0.00 -1.26 -5.08 105.19 103.86 1smg n GLY 71 Ca -0.09 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.84 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 0.15 0.00 2.61 -4.23 -1.26 -4.72 115.64 106.19 1smg s THR 72 Ca 0.00 -1.54 0.06 0.00 -1.18 0.00 0.00 61.69 59.04 1smg s THR 72 Cb 0.00 -1.60 -0.03 0.00 1.34 0.00 0.00 72.50 72.21 1smg s THR 72 CO 0.00 -0.67 -0.18 -0.63 -0.54 0.00 0.00 174.62 172.60 1smg s ILE 73 N -3.93 2.78 0.31 2.99 -1.09 -1.03 -4.92 121.20 116.32 1smg s ILE 73 Ca 0.11 -1.02 0.09 0.00 -2.23 0.00 0.00 60.65 57.59 1smg s ILE 73 Cb 0.06 -2.12 -0.06 0.00 -1.58 0.00 0.00 42.46 38.76 1smg s ILE 73 CO -0.07 0.45 -0.10 -1.81 -1.23 0.00 0.00 174.94 172.19 1smg s ASP 74 N -1.10 3.37 0.46 3.58 1.01 -1.26 -2.55 116.67 120.19 1smg s ASP 74 Ca 0.13 -1.17 0.21 0.00 0.71 0.00 0.00 52.55 52.43 1smg s ASP 74 Cb -0.10 -0.28 1.21 0.00 1.01 0.00 0.00 42.92 44.76 1smg s ASP 74 CO 0.03 -0.22 1.90 0.15 0.21 0.00 0.00 175.17 177.24 1smg h PHE 75 N 2.15 0.33 -0.37 4.23 3.57 -1.99 0.22 116.94 125.08 1smg h PHE 75 Ca -0.41 0.01 -0.07 0.00 3.53 0.00 0.00 57.97 61.03 1smg h PHE 75 Cb 1.24 -0.10 -0.01 0.00 2.79 0.00 0.00 35.95 39.87 1smg h PHE 75 CO 0.74 0.10 -0.05 0.93 -2.23 0.00 0.00 178.31 177.81 1smg h GLU 76 N 0.26 0.68 0.00 1.11 5.08 -1.99 -2.53 114.58 117.19 1smg h GLU 76 Ca 0.40 -0.24 0.00 0.00 -1.00 0.00 0.00 59.36 58.52 1smg h GLU 76 Cb 1.19 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.39 1smg h GLU 76 CO -0.10 0.81 0.00 0.39 -1.00 0.00 0.00 179.01 179.11 1smg n GLU 77 N -4.43 0.07 0.30 2.33 1.02 0.02 -3.85 120.64 116.10 1smg n GLU 77 Ca -0.02 0.06 -0.12 0.00 -0.02 0.00 0.00 57.16 57.06 1smg n GLU 77 Cb 0.31 -1.58 -0.06 0.00 -0.02 0.00 0.00 31.44 30.09 1smg n GLU 77 CO 0.00 0.00 0.00 0.35 1.18 0.00 0.00 177.13 178.66 1smg h PHE 78 N 0.00 -0.75 -1.17 -0.32 3.57 -0.22 -2.51 116.94 115.55 1smg h PHE 78 Ca 0.00 -0.02 0.34 0.00 3.53 0.00 0.00 57.97 61.82 1smg h PHE 78 Cb 0.56 0.25 -0.05 0.00 2.79 0.00 0.00 35.95 39.50 1smg h PHE 78 CO 0.00 -0.47 0.98 -0.07 -2.23 0.00 0.00 178.31 176.52 1smg h LEU 79 N -1.15 0.00 0.16 0.59 3.38 -1.65 0.24 115.31 116.88 1smg h LEU 79 Ca -0.08 0.00 -0.01 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 -0.08 0.58 0.09 0.00 0.00 178.44 179.17 1smg h VAL 80 N 0.00 0.95 -0.85 1.22 2.07 -1.63 -2.59 116.25 115.43 1smg h VAL 80 Ca 0.55 -0.98 0.12 0.00 0.82 0.00 0.00 66.70 67.21 1smg h VAL 80 Cb 2.50 1.51 -0.06 0.00 -1.52 0.00 0.00 31.29 33.71 1smg h VAL 80 CO -0.01 0.21 0.55 -0.03 0.02 0.00 0.00 177.57 178.31 1smg h MET 81 N -0.73 0.71 0.21 1.57 1.85 -0.13 0.78 114.93 119.19 1smg h MET 81 Ca -0.02 -0.04 -0.01 0.00 -0.61 0.00 0.00 59.70 59.01 1smg h MET 81 Cb 0.51 -0.16 0.00 0.00 0.43 0.00 0.00 31.60 32.39 1smg h MET 81 CO 0.04 0.47 -0.10 0.52 -0.40 0.00 0.00 176.91 177.43 1smg h MET 82 N 0.73 -0.28 0.00 0.39 2.07 -1.32 -2.53 114.93 113.98 1smg h MET 82 Ca 0.41 0.02 0.00 0.00 -2.07 0.00 0.00 59.70 58.06 1smg h MET 82 Cb 0.56 0.06 0.00 0.00 -1.87 0.00 0.00 31.60 30.36 1smg h MET 82 CO -0.17 -0.19 0.19 0.28 1.07 0.00 0.00 176.91 178.09 1smg h VAL 83 N -0.33 0.00 -0.03 -2.22 2.07 -1.29 -1.35 116.25 113.10 1smg h VAL 83 Ca -0.03 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.48 1smg h VAL 83 Cb 0.22 0.61 -0.00 0.00 -1.52 0.00 0.00 31.29 30.60 1smg h VAL 83 CO 0.05 0.00 -0.01 0.03 0.02 0.00 0.00 177.57 177.66 1smg h ARG 84 N 0.00 0.06 0.00 1.57 3.08 -0.43 -2.26 114.38 116.40 1smg h ARG 84 Ca 0.00 -0.02 -0.07 0.00 0.07 0.00 0.00 59.98 59.96 1smg h ARG 84 Cb 0.37 -0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.41 1smg h ARG 84 CO 0.00 0.40 -0.33 0.37 -1.07 0.00 0.00 179.97 179.34 1smg h GLN 85 N -0.29 0.00 -0.46 0.04 -0.00 -0.95 -2.82 115.11 110.63 1smg h GLN 85 Ca 0.01 0.00 -0.08 0.00 -0.00 0.00 0.00 58.65 58.58 1smg h GLN 85 Cb 0.38 0.00 -0.02 0.00 0.00 0.00 0.00 27.48 27.84 1smg h GLN 85 CO 0.00 0.33 -0.03 0.52 0.00 0.00 0.00 178.83 179.65 1smg h MET 86 N 0.00 0.83 -2.15 1.69 2.86 -1.31 -3.40 114.93 113.45 1smg h MET 86 Ca -0.00 -0.28 -0.37 0.00 -2.06 0.00 0.00 59.70 56.99 1smg h MET 86 Cb 0.70 -0.07 -0.33 0.00 0.06 0.00 0.00 31.60 31.96 1smg h MET 86 CO 0.04 0.90 -0.67 -1.59 1.06 0.00 0.00 176.91 176.65 1smg s LYS 87 N -4.95 0.42 0.10 1.72 -2.85 -0.87 -4.99 119.74 108.33 1smg s LYS 87 Ca -0.12 -0.44 0.09 0.00 -1.00 0.00 0.00 55.97 54.49 1smg s LYS 87 Cb 0.11 -0.74 -0.19 0.00 -2.06 0.00 0.00 37.83 34.95 1smg s LYS 87 CO 0.82 -1.09 1.15 0.93 0.10 0.00 0.00 175.35 177.26 1smg h GLU 88 N 7.85 0.00 -5.92 1.78 5.08 -1.74 -3.43 114.58 118.20 1smg h GLU 88 Ca -0.07 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.29 1smg h GLU 88 Cb 1.06 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.29 1smg h GLU 88 CO 0.30 0.83 -0.82 -3.47 -1.00 0.00 0.00 179.01 174.85 1smg n ASP 89 N -3.26 -6.42 0.00 1.42 2.03 -1.26 -5.12 116.55 103.94 1smg n ASP 89 Ca -0.04 0.86 0.00 0.00 0.52 0.00 0.00 54.79 56.13 1smg n ASP 89 Cb 0.94 -2.74 0.00 0.00 -0.72 0.00 0.00 41.12 38.61 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28