#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 0.56 -2.75 0.00 3.41 -1.26 -5.12 113.62 108.45 1smg n SER 2 Ca 0.00 -2.69 -0.05 0.00 -0.26 0.00 0.00 58.87 55.87 1smg n SER 2 Cb 0.00 0.98 0.02 0.00 -0.26 0.00 0.00 64.21 64.95 1smg n SER 2 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 1smg n MET 3 N -0.64 0.58 -1.57 4.33 2.00 -1.26 -5.14 117.12 115.43 1smg n MET 3 Ca -0.01 -1.88 -0.37 0.00 0.00 0.00 0.00 57.70 55.44 1smg n MET 3 Cb 0.47 -1.38 0.06 0.00 0.00 0.00 0.00 33.22 32.38 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 2.54 3.70 -0.28 2.03 -2.24 -1.26 -4.79 114.28 113.98 1smg n THR 4 Ca 0.15 -0.47 0.01 0.00 -2.27 0.00 0.00 64.05 61.46 1smg n THR 4 Cb 0.59 -1.17 0.21 0.00 -2.10 0.00 0.00 70.33 67.86 1smg n THR 4 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1smg h ASP 5 N 0.27 0.96 -0.57 3.42 3.32 -2.00 -0.80 116.42 121.01 1smg h ASP 5 Ca -0.49 -0.02 0.10 0.00 0.02 0.00 0.00 57.03 56.65 1smg h ASP 5 Cb 1.36 -0.23 -0.03 0.00 0.22 0.00 0.00 39.33 40.64 1smg h ASP 5 CO 0.50 0.68 0.38 1.56 -1.72 0.00 0.00 179.24 180.64 1smg h GLN 6 N 1.12 0.33 0.00 3.56 4.20 -2.00 0.15 115.11 122.48 1smg h GLN 6 Ca 0.33 -0.02 -0.11 0.00 0.06 0.00 0.00 58.65 58.90 1smg h GLN 6 Cb -0.07 -0.08 -0.02 0.00 0.30 0.00 0.00 27.48 27.62 1smg h GLN 6 CO -0.08 0.22 -0.53 1.96 -0.67 0.00 0.00 178.83 179.73 1smg h GLN 7 N 0.34 0.00 -0.16 1.46 1.08 -1.49 -1.19 115.11 115.15 1smg h GLN 7 Ca 0.26 0.00 -0.09 0.00 -1.45 0.00 0.00 58.65 57.38 1smg h GLN 7 Cb 0.58 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.01 1smg h GLN 7 CO -0.07 0.53 -0.25 0.00 -0.95 0.00 0.00 178.83 178.10 1smg h ALA 8 N 1.47 0.25 0.00 3.87 0.00 -0.33 -2.67 119.26 121.85 1smg h ALA 8 Ca -0.01 -0.38 -0.08 0.00 0.00 0.00 0.00 54.91 54.45 1smg h ALA 8 Cb 1.30 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 19.03 1smg h ALA 8 CO 0.07 0.22 -0.44 1.49 0.00 0.00 0.00 179.25 180.59 1smg h GLU 9 N 0.08 0.00 0.57 0.00 4.81 -1.42 -2.39 114.58 116.23 1smg h GLU 9 Ca 0.02 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.22 1smg h GLU 9 Cb 0.82 0.00 0.01 0.00 0.63 0.00 0.00 28.75 30.20 1smg h GLU 9 CO 0.06 0.33 -0.27 0.00 -0.73 0.00 0.00 179.01 178.40 1smg h ALA 10 N 1.65 -0.76 -0.23 2.92 0.00 -1.18 -1.75 119.26 119.92 1smg h ALA 10 Ca -0.01 -0.20 -0.12 0.00 0.00 0.00 0.00 54.91 54.58 1smg h ALA 10 Cb 1.28 0.29 -0.01 0.00 0.00 0.00 0.00 17.79 19.35 1smg h ALA 10 CO 0.04 -0.77 -0.36 0.07 0.00 0.00 0.00 179.25 178.23 1smg h ARG 11 N -1.08 0.50 0.00 0.00 0.11 -1.60 -2.41 114.38 109.91 1smg h ARG 11 Ca -0.08 -0.24 -0.01 0.00 0.10 0.00 0.00 59.98 59.75 1smg h ARG 11 Cb 0.64 -0.01 -0.00 0.00 1.11 0.00 0.00 29.97 31.72 1smg h ARG 11 CO 0.13 0.80 -0.05 0.00 0.10 0.00 0.00 179.97 180.94 1smg h ALA 12 N 1.18 1.51 0.00 0.08 0.00 -1.42 -1.49 119.26 119.13 1smg h ALA 12 Ca 0.04 -0.05 -0.16 0.00 0.00 0.00 0.00 54.91 54.75 1smg h ALA 12 Cb 0.83 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.59 1smg h ALA 12 CO 0.07 0.07 -1.22 0.35 0.00 0.00 0.00 179.25 178.52 1smg h PHE 13 N 0.00 0.00 -3.15 0.00 3.57 -0.87 -3.46 116.94 113.03 1smg h PHE 13 Ca -0.00 0.00 -0.58 0.00 3.53 0.00 0.00 57.97 60.92 1smg h PHE 13 Cb 0.13 0.00 -0.04 0.00 2.79 0.00 0.00 35.95 38.83 1smg h PHE 13 CO 0.00 0.58 -0.24 -0.51 -2.23 0.00 0.00 178.31 175.90 1smg s LEU 14 N -5.94 4.32 0.47 0.59 1.43 -0.56 -5.08 118.68 113.90 1smg s LEU 14 Ca -0.01 0.77 -0.06 0.00 -1.03 0.00 0.00 54.13 53.80 1smg s LEU 14 Cb 0.08 -3.11 -0.04 0.00 0.03 0.00 0.00 46.19 43.16 1smg s LEU 14 CO 0.80 0.13 0.79 -0.94 0.23 0.00 0.00 176.35 177.35 1smg s SER 15 N -1.93 6.30 0.23 2.29 1.04 -1.26 -4.86 113.70 115.52 1smg s SER 15 Ca 0.36 0.97 -0.06 0.00 0.48 0.00 0.00 55.95 57.69 1smg s SER 15 Cb -0.13 -2.26 0.32 0.00 0.10 0.00 0.00 66.02 64.04 1smg s SER 15 CO 0.19 -0.56 1.83 -0.33 0.98 0.00 0.00 173.24 175.36 1smg h GLU 16 N 0.38 0.80 0.00 4.02 5.08 -1.98 0.88 114.58 123.76 1smg h GLU 16 Ca -0.47 -0.05 -0.03 0.00 -1.00 0.00 0.00 59.36 57.81 1smg h GLU 16 Cb 1.20 -0.18 -0.00 0.00 0.50 0.00 0.00 28.75 30.27 1smg h GLU 16 CO 0.62 0.53 -0.14 0.93 -1.00 0.00 0.00 179.01 179.96 1smg h GLU 17 N 0.83 0.00 -0.01 2.33 5.08 -1.99 -2.37 114.58 118.44 1smg h GLU 17 Ca 0.35 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.68 1smg h GLU 17 Cb 0.23 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.48 1smg h GLU 17 CO -0.20 0.14 -0.12 0.52 -1.00 0.00 0.00 179.01 178.35 1smg h MET 18 N 0.00 0.10 0.00 2.33 2.86 -1.23 -3.09 114.93 115.90 1smg h MET 18 Ca -0.00 -0.09 -0.02 0.00 -2.06 0.00 0.00 59.70 57.53 1smg h MET 18 Cb 0.56 0.02 -0.00 0.00 0.06 0.00 0.00 31.60 32.24 1smg h MET 18 CO 0.02 0.82 -0.09 0.82 1.06 0.00 0.00 176.91 179.54 1smg h ILE 19 N -0.59 0.32 -0.25 -1.22 2.04 -1.24 -2.23 117.51 114.34 1smg h ILE 19 Ca -0.01 -0.57 -0.12 0.00 1.00 0.00 0.00 64.86 65.16 1smg h ILE 19 Cb 0.86 1.43 -0.01 0.00 -0.74 0.00 0.00 36.82 38.35 1smg h ILE 19 CO 0.02 0.09 -0.36 0.00 0.00 0.00 0.00 178.15 177.91 1smg h ALA 20 N 1.91 0.93 -0.11 1.87 0.00 -1.40 -0.77 119.26 121.69 1smg h ALA 20 Ca -0.00 -0.41 -0.07 0.00 0.00 0.00 0.00 54.91 54.43 1smg h ALA 20 Cb 0.42 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.10 1smg h ALA 20 CO 0.01 0.62 -0.21 1.49 0.00 0.00 0.00 179.25 181.16 1smg h GLU 21 N 0.46 0.34 0.00 0.00 4.81 -1.33 -3.07 114.58 115.79 1smg h GLU 21 Ca 0.05 -0.22 -0.05 0.00 -0.13 0.00 0.00 59.36 59.01 1smg h GLU 21 Cb 0.83 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 30.23 1smg h GLU 21 CO 0.07 0.81 -0.25 0.74 -0.73 0.00 0.00 179.01 179.64 1smg h PHE 22 N -0.09 0.00 0.00 0.92 0.04 -1.42 -1.84 116.94 114.55 1smg h PHE 22 Ca 0.01 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.78 1smg h PHE 22 Cb 0.79 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.94 1smg h PHE 22 CO 0.10 0.25 0.13 -0.22 -0.60 0.00 0.00 178.31 177.98 1smg h LYS 23 N 0.00 0.00 0.05 1.51 1.63 -1.03 -0.55 116.57 118.17 1smg h LYS 23 Ca -0.00 0.00 -0.22 0.00 -0.85 0.00 0.00 60.65 59.58 1smg h LYS 23 Cb 0.46 0.00 0.02 0.00 -0.60 0.00 0.00 32.23 32.11 1smg h LYS 23 CO 0.03 0.00 -0.89 0.00 -3.45 0.00 0.00 179.45 175.14 1smg h ALA 24 N 1.70 0.05 -0.33 5.00 0.00 -1.43 -3.18 119.26 121.07 1smg h ALA 24 Ca 0.00 -0.67 -0.17 0.00 0.00 0.00 0.00 54.91 54.08 1smg h ALA 24 Cb 0.26 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.11 1smg h ALA 24 CO 0.00 0.52 -0.46 0.00 0.00 0.00 0.00 179.25 179.31 1smg h ALA 25 N 0.30 0.56 0.10 0.00 0.00 -1.26 -2.80 119.26 116.16 1smg h ALA 25 Ca -0.12 -0.48 0.00 0.00 0.00 0.00 0.00 54.91 54.30 1smg h ALA 25 Cb 1.60 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 19.27 1smg h ALA 25 CO 0.17 0.68 -0.21 0.35 0.00 0.00 0.00 179.25 180.24 1smg h PHE 26 N 0.69 -0.61 0.00 0.00 3.57 -1.51 0.14 116.94 119.23 1smg h PHE 26 Ca 0.04 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.55 1smg h PHE 26 Cb 1.05 0.25 0.00 0.00 2.79 0.00 0.00 35.95 40.05 1smg h PHE 26 CO 0.06 -0.25 0.19 0.22 -2.23 0.00 0.00 178.31 176.30 1smg h ASP 27 N -0.34 0.00 -0.41 0.41 1.82 -1.63 -0.81 116.42 115.47 1smg h ASP 27 Ca -0.01 0.00 -0.06 0.00 -0.39 0.00 0.00 57.03 56.57 1smg h ASP 27 Cb 0.32 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 40.32 1smg h ASP 27 CO -0.09 0.00 0.00 -0.03 -1.61 0.00 0.00 179.24 177.51 1smg h MET 28 N 0.00 0.72 -0.82 0.28 4.05 -0.45 -2.37 114.93 116.34 1smg h MET 28 Ca 0.00 -0.23 0.00 0.00 -0.28 0.00 0.00 59.70 59.19 1smg h MET 28 Cb 0.37 -0.07 0.00 0.00 -0.80 0.00 0.00 31.60 31.11 1smg h MET 28 CO 0.00 0.80 0.00 1.19 0.23 0.00 0.00 176.91 179.13 1smg n PHE 29 N -4.44 0.90 -3.71 1.39 3.01 -0.31 -4.59 117.46 109.70 1smg n PHE 29 Ca -0.01 -0.31 -0.35 0.00 1.01 0.00 0.00 57.45 57.79 1smg n PHE 29 Cb 0.29 -0.28 -0.09 0.00 -0.01 0.00 0.00 39.48 39.39 1smg n PHE 29 CO 0.00 0.00 0.00 -0.51 1.01 0.00 0.00 176.76 177.26 1smg s ASP 30 N -0.34 5.48 0.12 4.37 1.01 -0.89 -4.70 116.67 121.72 1smg s ASP 30 Ca 0.23 -3.33 -0.14 0.00 0.71 0.00 0.00 52.55 50.02 1smg s ASP 30 Cb 0.18 -1.85 -0.05 0.00 1.01 0.00 0.00 42.92 42.22 1smg s ASP 30 CO 0.07 -0.26 1.50 0.00 0.21 0.00 0.00 175.17 176.69 1smg h ALA 31 N 6.41 0.51 0.00 5.23 0.00 -1.82 -2.92 119.26 126.66 1smg h ALA 31 Ca 0.07 -0.35 0.00 0.00 0.00 0.00 0.00 54.91 54.64 1smg h ALA 31 Cb 0.87 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.54 1smg h ALA 31 CO 0.77 0.43 -0.45 -0.40 0.00 0.00 0.00 179.25 179.60 1smg n ASP 32 N -4.31 0.51 -3.55 0.00 5.68 -1.26 -4.96 116.55 108.66 1smg n ASP 32 Ca -0.02 0.02 -0.20 0.00 -0.50 0.00 0.00 54.79 54.09 1smg n ASP 32 Cb 0.40 0.07 0.06 0.00 -1.14 0.00 0.00 41.12 40.50 1smg n ASP 32 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1smg n GLY 33 N 1.44 -0.52 0.03 6.12 0.00 -1.11 -4.88 105.19 106.27 1smg n GLY 33 Ca 0.05 0.22 0.12 0.00 0.00 0.00 0.00 46.02 46.41 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 -1.40 -1.30 0.00 -0.02 0.00 -1.26 -4.91 105.19 96.30 1smg n GLY 34 Ca -0.24 -0.33 0.00 0.00 0.00 0.00 0.00 46.02 45.45 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 1.43 1.14 3.63 -0.02 0.00 -1.26 -5.08 105.19 105.03 1smg n GLY 35 Ca 0.04 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.95 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 -1.99 -0.57 0.19 1.61 1.47 -1.26 -4.13 116.67 112.00 1smg s ASP 36 Ca 0.00 1.10 0.07 0.00 1.18 0.00 0.00 52.55 54.90 1smg s ASP 36 Cb 0.00 1.12 -0.04 0.00 -0.34 0.00 0.00 42.92 43.66 1smg s ASP 36 CO 0.00 -0.19 0.08 -0.51 0.68 0.00 0.00 175.17 175.23 1smg s ILE 37 N 0.31 4.09 0.27 2.11 -1.16 -0.87 -4.90 121.20 121.05 1smg s ILE 37 Ca 0.02 -1.35 -0.29 0.00 -0.51 0.00 0.00 60.65 58.51 1smg s ILE 37 Cb -0.05 -3.11 -0.10 0.00 0.61 0.00 0.00 42.46 39.81 1smg s ILE 37 CO -0.04 -0.18 1.31 -0.44 -2.81 0.00 0.00 174.94 172.79 1smg s SER 38 N -3.24 6.84 0.62 4.50 0.01 -1.26 -2.73 113.70 118.43 1smg s SER 38 Ca 0.30 2.55 0.33 0.00 1.31 0.00 0.00 55.95 60.44 1smg s SER 38 Cb -0.09 -2.63 1.87 0.00 0.21 0.00 0.00 66.02 65.38 1smg s SER 38 CO 0.22 -0.53 2.17 0.71 0.41 0.00 0.00 173.24 176.22 1smg h THR 39 N 3.38 0.32 -0.15 1.44 1.35 -1.93 -1.59 112.91 115.71 1smg h THR 39 Ca -0.47 0.00 0.02 0.00 -0.55 0.00 0.00 66.41 65.42 1smg h THR 39 Cb 1.22 0.88 -0.02 0.00 -1.73 0.00 0.00 68.15 68.50 1smg h THR 39 CO 0.72 0.00 0.00 0.11 -0.25 0.00 0.00 175.52 176.10 1smg h LYS 40 N 0.00 0.06 0.00 4.72 1.57 -1.96 -0.09 116.57 120.86 1smg h LYS 40 Ca 0.04 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.82 1smg h LYS 40 Cb 0.30 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.60 1smg h LYS 40 CO -0.00 0.04 0.00 0.00 -0.57 0.00 0.00 179.45 178.92 1smg h ALA 41 N 1.13 1.00 -1.00 3.86 0.00 -1.67 -2.97 119.26 119.61 1smg h ALA 41 Ca 0.07 0.00 0.09 0.00 0.00 0.00 0.00 54.91 55.07 1smg h ALA 41 Cb 0.08 0.00 -0.08 0.00 0.00 0.00 0.00 17.79 17.80 1smg h ALA 41 CO -0.12 0.00 0.64 1.25 0.00 0.00 0.00 179.25 181.02 1smg h LEU 42 N 0.00 0.98 -0.89 0.00 5.85 -0.81 -0.68 115.31 119.76 1smg h LEU 42 Ca 0.00 0.03 0.22 0.00 0.84 0.00 0.00 57.88 58.97 1smg h LEU 42 Cb 0.47 -0.17 -0.12 0.00 0.37 0.00 0.00 40.66 41.20 1smg h LEU 42 CO 0.00 0.58 0.39 1.23 -0.34 0.00 0.00 178.44 180.30 1smg h GLY 43 N 1.08 1.52 1.97 3.75 0.00 -1.51 0.54 103.07 110.43 1smg h GLY 43 Ca 0.46 -0.17 -0.16 0.00 0.00 0.00 0.00 47.33 47.46 1smg h GLY 43 CO -0.22 -0.26 -0.76 -0.84 0.00 0.00 0.00 176.54 174.46 1smg h THR 44 N 0.40 1.54 -0.79 4.70 2.02 -1.35 -3.15 112.91 116.27 1smg h THR 44 Ca 0.55 -2.58 0.03 0.00 0.77 0.00 0.00 66.41 65.19 1smg h THR 44 Cb 1.04 2.40 -0.05 0.00 -1.74 0.00 0.00 68.15 69.80 1smg h THR 44 CO -0.52 0.74 0.50 0.58 0.37 0.00 0.00 175.52 177.19 1smg h VAL 45 N 0.01 1.11 -0.24 3.16 2.07 0.69 -1.36 116.25 121.70 1smg h VAL 45 Ca -0.01 -0.33 -0.09 0.00 0.82 0.00 0.00 66.70 67.08 1smg h VAL 45 Cb 1.35 0.05 -0.01 0.00 -1.52 0.00 0.00 31.29 31.16 1smg h VAL 45 CO 0.10 0.18 -0.25 0.24 0.02 0.00 0.00 177.57 177.86 1smg h MET 46 N 0.97 0.45 -0.34 1.57 2.86 -1.32 -2.01 114.93 117.11 1smg h MET 46 Ca 0.32 -0.16 0.01 0.00 -2.06 0.00 0.00 59.70 57.80 1smg h MET 46 Cb 0.02 -0.03 -0.02 0.00 0.06 0.00 0.00 31.60 31.64 1smg h MET 46 CO -0.12 0.66 0.22 -0.09 1.06 0.00 0.00 176.91 178.64 1smg h ARG 47 N 0.40 0.43 0.00 1.72 2.43 -1.23 1.98 114.38 120.10 1smg h ARG 47 Ca 0.06 -0.03 -0.06 0.00 -0.81 0.00 0.00 59.98 59.15 1smg h ARG 47 Cb 0.65 -0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 30.09 1smg h ARG 47 CO 0.05 0.28 -0.28 0.52 -1.51 0.00 0.00 179.97 179.03 1smg h MET 48 N 0.44 0.00 -0.93 0.20 2.86 -1.26 -3.39 114.93 112.85 1smg h MET 48 Ca 0.13 0.00 -0.25 0.00 -2.06 0.00 0.00 59.70 57.52 1smg h MET 48 Cb -0.03 0.00 -0.20 0.00 0.06 0.00 0.00 31.60 31.43 1smg h MET 48 CO -0.04 0.28 -0.59 1.47 1.06 0.00 0.00 176.91 179.09 1smg n LEU 49 N -3.49 -2.71 0.00 1.22 -0.00 -0.59 -5.08 117.00 106.36 1smg n LEU 49 Ca -0.00 -3.33 0.00 0.00 -0.00 0.00 0.00 56.01 52.68 1smg n LEU 49 Cb 0.44 0.75 0.00 0.00 -0.00 0.00 0.00 43.42 44.61 1smg n LEU 49 CO 0.34 1.96 0.00 0.61 -0.00 0.00 0.00 177.39 180.30 1smg n GLY 50 N 2.44 -0.76 0.00 1.47 0.00 0.66 -4.49 105.19 104.51 1smg n GLY 50 Ca 0.17 0.56 0.00 0.00 0.00 0.00 0.00 46.02 46.75 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 0.00 -3.05 1.61 6.02 -0.98 -4.91 117.38 116.07 1smg n GLN 51 Ca 0.00 0.00 -0.16 0.00 -0.01 0.00 0.00 57.00 56.83 1smg n GLN 51 Cb 0.00 0.00 -0.00 0.00 1.02 0.00 0.00 30.24 31.26 1smg n GLN 51 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 177.06 176.14 1smg n ASN 52 N 0.00 -0.23 -4.14 1.08 4.13 -1.26 -3.64 115.26 111.19 1smg n ASN 52 Ca 0.00 -3.16 -0.30 0.00 1.68 0.00 0.00 54.58 52.80 1smg n ASN 52 Cb 0.00 0.14 0.19 0.00 -1.54 0.00 0.00 39.78 38.57 1smg n ASN 52 CO 0.00 0.00 0.00 -2.16 0.28 0.00 0.00 177.26 175.38 1smg s PRO 53 N -1.45 0.39 0.61 3.52 0.04 -1.26 -5.07 135.00 131.78 1smg s PRO 53 Ca 0.35 -0.29 -0.04 0.00 0.04 0.00 0.00 61.00 61.06 1smg s PRO 53 Cb 0.31 -1.81 0.04 0.00 0.04 0.00 0.00 34.50 33.08 1smg s PRO 53 CO -0.08 -2.60 0.89 -0.08 0.04 0.00 0.00 177.00 175.16 1smg s THR 54 N -3.69 2.86 0.16 1.26 -1.32 -1.26 -4.89 115.64 108.75 1smg s THR 54 Ca 0.72 -0.34 -0.17 0.00 -1.21 0.00 0.00 61.69 60.69 1smg s THR 54 Cb -0.06 -3.15 0.05 0.00 -1.51 0.00 0.00 72.50 67.83 1smg s THR 54 CO 0.53 -0.14 1.71 0.11 -2.21 0.00 0.00 174.62 174.62 1smg h LYS 55 N -0.22 0.10 -0.48 7.08 6.56 -1.99 0.94 116.57 128.56 1smg h LYS 55 Ca -0.44 -0.01 0.14 0.00 -1.06 0.00 0.00 60.65 59.28 1smg h LYS 55 Cb 1.29 -0.02 -0.02 0.00 -0.57 0.00 0.00 32.23 32.91 1smg h LYS 55 CO 0.58 0.07 0.38 1.49 -2.06 0.00 0.00 179.45 179.90 1smg h GLU 56 N 0.11 0.00 0.00 3.15 4.81 -2.00 0.04 114.58 120.68 1smg h GLU 56 Ca 0.17 0.00 -0.25 0.00 -0.13 0.00 0.00 59.36 59.15 1smg h GLU 56 Cb 0.23 0.00 0.01 0.00 0.63 0.00 0.00 28.75 29.63 1smg h GLU 56 CO -0.28 0.00 -1.01 0.93 -0.73 0.00 0.00 179.01 177.92 1smg h GLU 57 N 0.00 0.60 0.00 1.92 4.39 -1.19 -3.21 114.58 117.09 1smg h GLU 57 Ca 0.23 -0.65 -0.11 0.00 0.34 0.00 0.00 59.36 59.17 1smg h GLU 57 Cb 0.98 0.18 -0.02 0.00 -0.10 0.00 0.00 28.75 29.80 1smg h GLU 57 CO -0.00 1.25 -0.53 1.25 -1.16 0.00 0.00 179.01 179.82 1smg h LEU 58 N 0.34 0.00 0.01 1.33 5.85 -0.35 -3.15 115.31 119.33 1smg h LEU 58 Ca -0.11 0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.61 1smg h LEU 58 Cb 1.66 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.69 1smg h LEU 58 CO 0.19 0.53 -0.01 0.44 -0.34 0.00 0.00 178.44 179.25 1smg h ASP 59 N 0.00 -0.01 -0.01 1.25 3.32 -1.25 -1.16 116.42 118.56 1smg h ASP 59 Ca -0.01 -0.02 0.00 0.00 0.02 0.00 0.00 57.03 57.03 1smg h ASP 59 Cb 0.95 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.50 1smg h ASP 59 CO 0.07 0.01 0.01 0.00 -1.72 0.00 0.00 179.24 177.60 1smg h ALA 60 N 0.96 1.62 0.39 3.45 0.00 -1.58 -1.47 119.26 122.62 1smg h ALA 60 Ca -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 1smg h ALA 60 Cb 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.82 1smg h ALA 60 CO 0.00 -0.01 -0.19 0.82 0.00 0.00 0.00 179.25 179.87 1smg h ILE 61 N 0.00 0.23 0.00 0.00 2.04 -1.21 -2.99 117.51 115.57 1smg h ILE 61 Ca 0.00 -0.66 0.00 0.00 1.00 0.00 0.00 64.86 65.20 1smg h ILE 61 Cb 0.02 0.36 0.00 0.00 -0.74 0.00 0.00 36.82 36.47 1smg h ILE 61 CO -0.00 0.05 0.00 -0.38 0.00 0.00 0.00 178.15 177.82 1smg n ILE 62 N -5.13 1.53 0.01 -0.67 5.41 -0.68 -1.97 119.36 117.87 1smg n ILE 62 Ca -0.08 0.50 -0.03 0.00 1.00 0.00 0.00 62.75 64.14 1smg n ILE 62 Cb 0.25 -1.46 0.21 0.00 -0.71 0.00 0.00 39.64 37.93 1smg n ILE 62 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 176.55 176.47 1smg h GLU 63 N 0.00 0.48 0.00 0.38 4.81 -1.12 -3.01 114.58 116.13 1smg h GLU 63 Ca 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 59.36 59.05 1smg h GLU 63 Cb 0.06 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 29.41 1smg h GLU 63 CO 0.00 0.69 -0.85 0.39 -0.73 0.00 0.00 179.01 178.51 1smg n GLU 64 N -4.13 1.93 -0.03 1.92 -0.58 -0.83 -4.54 120.64 114.38 1smg n GLU 64 Ca -0.00 -0.02 -0.15 0.00 -0.42 0.00 0.00 57.16 56.57 1smg n GLU 64 Cb 0.40 -1.21 -0.12 0.00 -0.57 0.00 0.00 31.44 29.94 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 1.58 -0.82 2.62 2.07 -1.46 -3.37 116.25 116.88 1smg h VAL 65 Ca 0.00 -1.97 -0.62 0.00 0.82 0.00 0.00 66.70 64.93 1smg h VAL 65 Cb 0.40 2.86 -0.08 0.00 -1.52 0.00 0.00 31.29 32.95 1smg h VAL 65 CO 0.00 0.53 2.00 -0.62 0.02 0.00 0.00 177.57 179.51 1smg s ASP 66 N -6.25 6.56 0.32 0.57 -1.08 -1.14 -4.73 116.67 110.92 1smg s ASP 66 Ca -0.16 -2.28 0.07 0.00 -0.52 0.00 0.00 52.55 49.65 1smg s ASP 66 Cb 0.00 -2.58 0.55 0.00 -1.46 0.00 0.00 42.92 39.43 1smg s ASP 66 CO 0.73 -1.46 1.78 1.05 0.52 0.00 0.00 175.17 177.78 1smg h GLU 67 N 8.01 0.29 -0.12 4.34 9.09 -1.89 -1.74 114.58 132.56 1smg h GLU 67 Ca 0.40 -0.11 0.00 0.00 0.05 0.00 0.00 59.36 59.71 1smg h GLU 67 Cb 0.89 -0.02 0.00 0.00 -1.65 0.00 0.00 28.75 27.97 1smg h GLU 67 CO 1.42 0.55 0.00 -0.40 0.05 0.00 0.00 179.01 180.64 1smg n ASP 68 N -4.13 0.97 -3.25 3.06 5.68 -1.26 -4.88 116.55 112.75 1smg n ASP 68 Ca -0.01 -1.68 -0.19 0.00 -0.50 0.00 0.00 54.79 52.42 1smg n ASP 68 Cb 0.39 -0.08 -0.02 0.00 -1.14 0.00 0.00 41.12 40.28 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 0.95 -0.47 0.11 6.12 0.00 -0.66 -4.74 105.19 106.50 1smg n GLY 69 Ca 0.13 0.05 0.13 0.00 0.00 0.00 0.00 46.02 46.33 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 -2.01 0.80 0.00 1.61 3.41 -1.26 -4.90 113.62 111.27 1smg n SER 70 Ca 0.01 0.60 0.00 0.00 -0.26 0.00 0.00 58.87 59.22 1smg n SER 70 Cb 0.51 -0.80 0.00 0.00 -0.26 0.00 0.00 64.21 63.66 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 1.03 0.55 3.36 5.00 0.00 -1.26 -5.05 105.19 108.83 1smg n GLY 71 Ca 0.05 -0.82 -0.13 0.00 0.00 0.00 0.00 46.02 45.12 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 -0.10 2.61 -4.23 -1.26 -4.64 115.64 106.07 1smg s THR 72 Ca 0.00 -0.35 0.02 0.00 -1.18 0.00 0.00 61.69 60.18 1smg s THR 72 Cb 0.00 -0.96 -0.02 0.00 1.34 0.00 0.00 72.50 72.86 1smg s THR 72 CO 0.00 -0.19 -0.15 -0.63 -0.54 0.00 0.00 174.62 173.11 1smg s ILE 73 N -2.45 2.92 0.53 2.99 -1.09 -1.10 -4.83 121.20 118.16 1smg s ILE 73 Ca -0.05 -0.73 0.08 0.00 -2.23 0.00 0.00 60.65 57.71 1smg s ILE 73 Cb -0.01 -2.18 0.05 0.00 -1.58 0.00 0.00 42.46 38.74 1smg s ILE 73 CO -0.02 0.55 0.58 -1.81 -1.23 0.00 0.00 174.94 173.01 1smg s ASP 74 N -0.01 4.99 0.12 3.58 1.11 -1.26 -2.05 116.67 123.15 1smg s ASP 74 Ca -0.04 -0.92 -0.29 0.00 0.18 0.00 0.00 52.55 51.47 1smg s ASP 74 Cb -0.14 0.11 -0.08 0.00 1.07 0.00 0.00 42.92 43.88 1smg s ASP 74 CO 0.04 -1.10 1.60 0.15 1.18 0.00 0.00 175.17 177.04 1smg h PHE 75 N 0.54 -1.05 -0.34 4.23 3.57 -2.00 0.74 116.94 122.62 1smg h PHE 75 Ca -0.35 0.03 0.10 0.00 3.53 0.00 0.00 57.97 61.28 1smg h PHE 75 Cb 1.29 0.45 -0.01 0.00 2.79 0.00 0.00 35.95 40.47 1smg h PHE 75 CO 0.62 -0.47 0.26 1.05 -2.23 0.00 0.00 178.31 177.54 1smg h GLU 76 N -0.57 0.00 0.00 1.11 4.11 -1.95 0.65 114.58 117.93 1smg h GLU 76 Ca 0.04 0.00 -0.15 0.00 0.07 0.00 0.00 59.36 59.32 1smg h GLU 76 Cb 0.63 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.85 1smg h GLU 76 CO -0.26 0.00 -0.74 0.93 0.07 0.00 0.00 179.01 179.01 1smg h GLU 77 N 0.00 0.00 -0.51 1.06 5.08 -1.31 -3.16 114.58 115.74 1smg h GLU 77 Ca 0.16 0.00 -0.12 0.00 -1.00 0.00 0.00 59.36 58.40 1smg h GLU 77 Cb 0.69 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.92 1smg h GLU 77 CO -0.00 0.74 -0.16 0.35 -1.00 0.00 0.00 179.01 178.94 1smg h PHE 78 N 0.00 1.12 -0.09 4.33 3.04 0.99 -2.32 116.94 124.01 1smg h PHE 78 Ca -0.01 -0.25 -0.02 0.00 3.98 0.00 0.00 57.97 61.67 1smg h PHE 78 Cb 1.37 -0.27 -0.01 0.00 2.56 0.00 0.00 35.95 39.60 1smg h PHE 78 CO 0.00 1.06 -0.04 -0.07 -2.02 0.00 0.00 178.31 177.24 1smg h LEU 79 N 0.87 0.12 -0.56 0.59 3.38 -1.47 -1.57 115.31 116.68 1smg h LEU 79 Ca 0.13 -0.01 -0.14 0.00 0.09 0.00 0.00 57.88 57.95 1smg h LEU 79 Cb 0.72 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.43 1smg h LEU 79 CO 0.06 0.18 -0.32 0.58 0.09 0.00 0.00 178.44 179.03 1smg h VAL 80 N 0.13 1.28 -0.08 1.22 2.07 -1.40 -2.65 116.25 116.82 1smg h VAL 80 Ca 0.03 -1.47 -0.06 0.00 0.82 0.00 0.00 66.70 66.02 1smg h VAL 80 Cb 0.16 1.33 -0.01 0.00 -1.52 0.00 0.00 31.29 31.25 1smg h VAL 80 CO 0.01 0.49 -0.22 -0.03 0.02 0.00 0.00 177.57 177.83 1smg h MET 81 N 0.69 0.13 0.15 1.57 1.85 -0.96 -1.30 114.93 117.05 1smg h MET 81 Ca 0.07 -0.03 -0.01 0.00 -0.61 0.00 0.00 59.70 59.12 1smg h MET 81 Cb 0.86 -0.01 0.00 0.00 0.43 0.00 0.00 31.60 32.88 1smg h MET 81 CO 0.08 0.35 -0.07 0.52 -0.40 0.00 0.00 176.91 177.38 1smg h MET 82 N 0.12 -0.20 -0.52 0.39 2.07 -1.16 -2.48 114.93 113.15 1smg h MET 82 Ca 0.02 0.01 0.09 0.00 -2.07 0.00 0.00 59.70 57.75 1smg h MET 82 Cb 0.46 0.04 -0.07 0.00 -1.87 0.00 0.00 31.60 30.17 1smg h MET 82 CO 0.03 -0.13 0.13 0.28 1.07 0.00 0.00 176.91 178.29 1smg h VAL 83 N -0.44 0.74 -0.78 -2.22 2.07 -1.54 1.55 116.25 115.64 1smg h VAL 83 Ca -0.02 -0.10 0.10 0.00 0.82 0.00 0.00 66.70 67.50 1smg h VAL 83 Cb 0.16 0.43 -0.05 0.00 -1.52 0.00 0.00 31.29 30.31 1smg h VAL 83 CO 0.03 0.05 0.51 0.08 0.02 0.00 0.00 177.57 178.26 1smg h ARG 84 N 0.28 0.67 -0.24 1.57 0.11 -1.35 -1.88 114.38 113.53 1smg h ARG 84 Ca 0.26 -0.04 -0.15 0.00 0.10 0.00 0.00 59.98 60.15 1smg h ARG 84 Cb 0.34 -0.15 -0.10 0.00 1.11 0.00 0.00 29.97 31.17 1smg h ARG 84 CO -0.32 0.44 -0.36 1.04 0.10 0.00 0.00 179.97 180.88 1smg n GLN 85 N -4.50 1.95 -0.02 0.08 1.13 -0.02 -4.28 117.38 111.72 1smg n GLN 85 Ca 0.13 -3.37 -0.21 0.00 -1.94 0.00 0.00 57.00 51.60 1smg n GLN 85 Cb 0.34 -1.79 -0.14 0.00 0.11 0.00 0.00 30.24 28.76 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 -1.07 0.73 -1.86 -1.09 2.81 0.51 -4.71 117.12 112.45 1smg n MET 86 Ca 0.28 0.29 -0.02 0.00 -1.81 0.00 0.00 57.70 56.44 1smg n MET 86 Cb 0.85 -1.70 0.02 0.00 -0.71 0.00 0.00 33.22 31.69 1smg n MET 86 CO 0.00 0.00 0.00 0.36 1.51 0.00 0.00 175.97 177.84 1smg n LYS 87 N -3.57 0.65 -3.52 0.03 2.85 -1.26 -5.06 118.16 108.28 1smg n LYS 87 Ca -0.33 -1.66 -0.37 0.00 -1.05 0.00 0.00 58.31 54.90 1smg n LYS 87 Cb 1.00 0.04 -0.08 0.00 -0.65 0.00 0.00 35.03 35.35 1smg n LYS 87 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 177.40 176.14 1smg s GLU 88 N -0.57 4.14 -0.32 -1.58 0.41 -1.26 -5.05 118.70 114.47 1smg s GLU 88 Ca 0.14 -0.01 -0.05 0.00 -0.41 0.00 0.00 54.97 54.63 1smg s GLU 88 Cb 0.26 -3.52 0.04 0.00 -1.78 0.00 0.00 34.13 29.12 1smg s GLU 88 CO -0.08 0.04 0.07 0.34 -0.49 0.00 0.00 175.26 175.14 1smg s ASP 89 N 0.98 5.15 0.00 -0.19 -1.08 -1.26 -4.98 116.67 115.29 1smg s ASP 89 Ca 0.14 -1.07 0.00 0.00 -0.52 0.00 0.00 52.55 51.10 1smg s ASP 89 Cb -0.14 -1.83 0.00 0.00 -1.46 0.00 0.00 42.92 39.49 1smg s ASP 89 CO 0.06 -0.28 0.00 0.00 0.52 0.00 0.00 175.17 175.47