#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 -1.34 -3.80 0.00 7.64 -1.26 -4.69 113.62 110.17 1smg n SER 2 Ca 0.00 0.00 -0.22 0.00 1.01 0.00 0.00 58.87 59.66 1smg n SER 2 Cb 0.00 0.00 -0.17 0.00 -1.01 0.00 0.00 64.21 63.03 1smg n SER 2 CO 0.00 0.00 0.00 -0.04 -3.01 0.00 0.00 175.04 171.99 1smg s MET 3 N 0.00 0.67 0.49 1.43 1.00 -1.26 -5.13 119.30 116.50 1smg s MET 3 Ca 0.00 0.06 -0.20 0.00 0.00 0.00 0.00 55.69 55.54 1smg s MET 3 Cb 0.00 -0.95 -0.08 0.00 0.00 0.00 0.00 34.83 33.80 1smg s MET 3 CO 0.00 -0.25 1.05 0.95 0.00 0.00 0.00 175.02 176.77 1smg s THR 4 N 1.73 3.69 0.20 2.05 -4.23 -1.26 -4.94 115.64 112.87 1smg s THR 4 Ca 0.01 1.06 -0.05 0.00 -1.18 0.00 0.00 61.69 61.54 1smg s THR 4 Cb -0.13 -3.43 0.01 0.00 1.34 0.00 0.00 72.50 70.30 1smg s THR 4 CO -0.04 -0.22 1.59 0.44 -0.54 0.00 0.00 174.62 175.85 1smg h ASP 5 N 1.53 0.77 -0.84 3.99 3.32 -2.00 -2.23 116.42 120.96 1smg h ASP 5 Ca -0.50 -0.31 0.08 0.00 0.02 0.00 0.00 57.03 56.33 1smg h ASP 5 Cb 1.23 -0.21 -0.07 0.00 0.22 0.00 0.00 39.33 40.49 1smg h ASP 5 CO 0.59 1.02 0.50 0.06 -1.72 0.00 0.00 179.24 179.69 1smg h GLN 6 N 0.63 0.84 0.00 3.56 3.07 -2.00 0.77 115.11 121.99 1smg h GLN 6 Ca 0.07 -0.05 -0.01 0.00 0.09 0.00 0.00 58.65 58.75 1smg h GLN 6 Cb 0.82 -0.19 -0.00 0.00 0.08 0.00 0.00 27.48 28.19 1smg h GLN 6 CO 0.07 0.56 -0.05 1.96 0.09 0.00 0.00 178.83 181.46 1smg h GLN 7 N 0.87 0.00 -0.15 0.06 4.20 -1.90 -2.54 115.11 115.64 1smg h GLN 7 Ca 0.39 0.00 -0.15 0.00 0.06 0.00 0.00 58.65 58.95 1smg h GLN 7 Cb 0.29 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.06 1smg h GLN 7 CO -0.22 0.05 -0.54 0.00 -0.67 0.00 0.00 178.83 177.46 1smg h ALA 8 N 1.95 0.79 0.10 3.87 0.00 -0.24 -2.16 119.26 123.56 1smg h ALA 8 Ca -0.00 -0.50 -0.31 0.00 0.00 0.00 0.00 54.91 54.10 1smg h ALA 8 Cb 0.88 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.57 1smg h ALA 8 CO 0.01 0.69 -1.58 0.93 0.00 0.00 0.00 179.25 179.29 1smg h GLU 9 N 0.35 0.20 -0.54 0.00 5.08 -1.35 -3.16 114.58 115.17 1smg h GLU 9 Ca 0.01 -0.35 -0.05 0.00 -1.00 0.00 0.00 59.36 57.97 1smg h GLU 9 Cb 1.05 0.13 -0.02 0.00 0.50 0.00 0.00 28.75 30.41 1smg h GLU 9 CO 0.10 1.03 0.14 0.00 -1.00 0.00 0.00 179.01 179.27 1smg h ALA 10 N 0.54 0.71 0.00 3.43 0.00 -1.46 -2.23 119.26 120.25 1smg h ALA 10 Ca -0.26 -0.21 -0.06 0.00 0.00 0.00 0.00 54.91 54.38 1smg h ALA 10 Cb 2.01 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 19.58 1smg h ALA 10 CO 0.14 0.40 -0.28 -0.09 0.00 0.00 0.00 179.25 179.43 1smg h ARG 11 N 0.76 0.00 -0.04 0.00 2.43 -1.51 -1.01 114.38 115.01 1smg h ARG 11 Ca 0.17 0.00 -0.16 0.00 -0.81 0.00 0.00 59.98 59.18 1smg h ARG 11 Cb 0.33 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.87 1smg h ARG 11 CO 0.00 0.28 -0.69 0.00 -1.51 0.00 0.00 179.97 178.04 1smg h ALA 12 N 1.72 0.76 0.00 2.80 0.00 -1.38 -3.17 119.26 120.00 1smg h ALA 12 Ca -0.00 -0.61 -0.16 0.00 0.00 0.00 0.00 54.91 54.15 1smg h ALA 12 Cb 0.67 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.34 1smg h ALA 12 CO 0.04 0.80 -1.18 0.35 0.00 0.00 0.00 179.25 179.25 1smg h PHE 13 N 0.13 0.00 -3.34 0.00 3.57 -1.11 -3.45 116.94 112.75 1smg h PHE 13 Ca -0.02 0.00 -0.58 0.00 3.53 0.00 0.00 57.97 60.90 1smg h PHE 13 Cb 1.23 0.00 -0.09 0.00 2.79 0.00 0.00 35.95 39.88 1smg h PHE 13 CO 0.02 0.58 -0.22 -0.51 -2.23 0.00 0.00 178.31 175.95 1smg s LEU 14 N -5.98 4.24 0.54 0.59 1.43 -0.41 -5.08 118.68 114.02 1smg s LEU 14 Ca -0.01 0.66 0.04 0.00 -1.03 0.00 0.00 54.13 53.78 1smg s LEU 14 Cb 0.08 -2.55 0.04 0.00 0.03 0.00 0.00 46.19 43.80 1smg s LEU 14 CO 0.80 0.02 0.75 -0.94 0.23 0.00 0.00 176.35 177.21 1smg s SER 15 N 0.63 5.25 0.45 2.29 1.04 -1.26 -4.78 113.70 117.31 1smg s SER 15 Ca 0.21 -0.27 0.11 0.00 0.48 0.00 0.00 55.95 56.48 1smg s SER 15 Cb -0.14 -0.57 1.01 0.00 0.10 0.00 0.00 66.02 66.42 1smg s SER 15 CO 0.07 -1.15 2.09 -0.33 0.98 0.00 0.00 173.24 174.90 1smg h GLU 16 N 0.17 0.32 0.00 4.02 5.08 -1.98 -0.52 114.58 121.68 1smg h GLU 16 Ca -0.39 -0.02 -0.05 0.00 -1.00 0.00 0.00 59.36 57.89 1smg h GLU 16 Cb 1.29 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 30.46 1smg h GLU 16 CO 0.47 0.22 -0.25 1.05 -1.00 0.00 0.00 179.01 179.51 1smg h GLU 17 N 0.33 0.00 0.00 2.33 -0.00 -2.00 -2.50 114.58 112.74 1smg h GLU 17 Ca 0.09 0.00 -0.01 0.00 -0.00 0.00 0.00 59.36 59.44 1smg h GLU 17 Cb -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 28.75 28.73 1smg h GLU 17 CO -0.02 0.25 -0.36 0.52 -0.00 0.00 0.00 179.01 179.40 1smg h MET 18 N 0.00 0.00 -0.65 1.06 2.86 -1.50 -3.32 114.93 113.38 1smg h MET 18 Ca -0.00 0.00 0.19 0.00 -2.06 0.00 0.00 59.70 57.83 1smg h MET 18 Cb 0.64 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 32.27 1smg h MET 18 CO 0.03 0.08 0.63 0.82 1.06 0.00 0.00 176.91 179.53 1smg h ILE 19 N -1.00 0.34 -0.41 -1.22 2.04 -1.38 0.18 117.51 116.06 1smg h ILE 19 Ca -0.02 0.00 -0.06 0.00 1.00 0.00 0.00 64.86 65.78 1smg h ILE 19 Cb 0.39 0.51 -0.01 0.00 -0.74 0.00 0.00 36.82 36.96 1smg h ILE 19 CO -0.01 0.00 0.01 0.00 0.00 0.00 0.00 178.15 178.15 1smg h ALA 20 N 1.34 0.55 0.25 1.87 0.00 -1.57 -1.86 119.26 119.84 1smg h ALA 20 Ca 0.31 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 1smg h ALA 20 Cb 1.57 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 19.21 1smg h ALA 20 CO -0.00 0.32 -0.12 0.93 0.00 0.00 0.00 179.25 180.37 1smg h GLU 21 N 0.55 -0.33 -0.72 0.00 4.39 -0.74 -2.70 114.58 115.04 1smg h GLU 21 Ca 0.12 0.02 0.10 0.00 0.34 0.00 0.00 59.36 59.94 1smg h GLU 21 Cb 0.46 0.07 -0.05 0.00 -0.10 0.00 0.00 28.75 29.14 1smg h GLU 21 CO 0.02 -0.12 0.47 0.74 -1.16 0.00 0.00 179.01 178.97 1smg h PHE 22 N -0.49 0.62 -0.82 4.33 0.04 -1.51 -1.26 116.94 117.85 1smg h PHE 22 Ca -0.03 0.02 0.09 0.00 2.80 0.00 0.00 57.97 60.84 1smg h PHE 22 Cb 0.36 -0.20 -0.07 0.00 2.20 0.00 0.00 35.95 38.24 1smg h PHE 22 CO -0.02 0.28 0.47 -0.22 -0.60 0.00 0.00 178.31 178.22 1smg h LYS 23 N 0.57 0.77 -0.31 1.51 3.11 -1.00 -0.23 116.57 120.99 1smg h LYS 23 Ca 0.33 -0.05 0.04 0.00 -2.81 0.00 0.00 60.65 58.17 1smg h LYS 23 Cb 0.53 -0.17 -0.04 0.00 -1.00 0.00 0.00 32.23 31.55 1smg h LYS 23 CO -0.12 0.51 0.06 0.00 -2.81 0.00 0.00 179.45 177.09 1smg h ALA 24 N 1.45 0.32 0.00 5.00 0.00 -1.15 -0.76 119.26 124.12 1smg h ALA 24 Ca 0.39 0.06 -0.02 0.00 0.00 0.00 0.00 54.91 55.34 1smg h ALA 24 Cb 0.35 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.22 1smg h ALA 24 CO -0.24 -0.35 -0.12 0.00 0.00 0.00 0.00 179.25 178.53 1smg h ALA 25 N 1.23 1.03 -0.54 0.00 0.00 -1.37 -3.14 119.26 116.47 1smg h ALA 25 Ca 0.14 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.95 1smg h ALA 25 Cb 0.16 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.93 1smg h ALA 25 CO -0.20 0.15 0.00 0.34 0.00 0.00 0.00 179.25 179.54 1smg n PHE 26 N -3.28 0.00 0.33 0.00 7.35 -0.18 -1.99 117.46 119.70 1smg n PHE 26 Ca 0.00 0.00 0.14 0.00 -0.76 0.00 0.00 57.45 56.84 1smg n PHE 26 Cb 0.36 -0.41 0.77 0.00 0.35 0.00 0.00 39.48 40.55 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 0.19 -2.13 5.19 -1.63 -1.49 116.42 116.56 1smg h ASP 27 Ca 0.00 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.41 1smg h ASP 27 Cb 0.00 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 39.50 1smg h ASP 27 CO 0.00 0.00 -0.18 -0.03 -3.12 0.00 0.00 179.24 175.91 1smg h MET 28 N 0.00 -0.38 -0.13 3.56 4.05 -1.35 -1.17 114.93 119.52 1smg h MET 28 Ca 0.00 0.03 0.00 0.00 -0.28 0.00 0.00 59.70 59.45 1smg h MET 28 Cb 0.72 0.09 0.00 0.00 -0.80 0.00 0.00 31.60 31.61 1smg h MET 28 CO 0.00 -0.25 0.00 1.19 0.23 0.00 0.00 176.91 178.08 1smg n PHE 29 N -5.30 0.17 -3.77 1.39 3.01 -0.57 -4.45 117.46 107.93 1smg n PHE 29 Ca -0.08 -0.09 -0.33 0.00 1.01 0.00 0.00 57.45 57.96 1smg n PHE 29 Cb 0.22 0.00 -0.10 0.00 -0.01 0.00 0.00 39.48 39.59 1smg n PHE 29 CO 0.00 0.00 0.00 0.34 1.01 0.00 0.00 176.76 178.11 1smg s ASP 30 N -1.13 5.25 0.16 4.37 -1.08 -0.44 -4.68 116.67 119.11 1smg s ASP 30 Ca 0.14 -3.46 0.07 0.00 -0.52 0.00 0.00 52.55 48.78 1smg s ASP 30 Cb 0.07 -1.78 -0.07 0.00 -1.46 0.00 0.00 42.92 39.69 1smg s ASP 30 CO 0.11 -0.20 1.36 0.00 0.52 0.00 0.00 175.17 176.95 1smg h ALA 31 N 6.14 0.50 0.00 3.66 0.00 -1.78 -3.16 119.26 124.62 1smg h ALA 31 Ca 0.08 -0.81 -0.10 0.00 0.00 0.00 0.00 54.91 54.08 1smg h ALA 31 Cb 0.84 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.49 1smg h ALA 31 CO 0.76 1.09 -0.46 0.38 0.00 0.00 0.00 179.25 181.02 1smg h ASP 32 N 0.02 0.00 -2.84 0.00 2.03 -1.94 -3.47 116.42 110.22 1smg h ASP 32 Ca -0.02 0.00 -0.11 0.00 -0.73 0.00 0.00 57.03 56.17 1smg h ASP 32 Cb 1.60 0.00 0.05 0.00 -0.83 0.00 0.00 39.33 40.15 1smg h ASP 32 CO 0.12 0.46 -0.22 0.61 -1.03 0.00 0.00 179.24 179.18 1smg n GLY 33 N -0.01 0.33 0.53 7.15 0.00 -1.19 -4.94 105.19 107.05 1smg n GLY 33 Ca -0.01 -0.34 0.12 0.00 0.00 0.00 0.00 46.02 45.78 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 -1.01 0.07 0.94 -0.02 0.00 -1.26 -4.92 105.19 98.99 1smg n GLY 34 Ca -0.05 -0.59 0.00 0.00 0.00 0.00 0.00 46.02 45.38 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 1.38 0.77 3.63 -0.02 0.00 -1.26 -5.03 105.19 104.66 1smg n GLY 35 Ca 0.11 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.01 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 -2.18 -0.69 0.17 1.61 1.47 -1.26 -3.49 116.67 112.30 1smg s ASP 36 Ca 0.00 1.30 0.05 0.00 1.18 0.00 0.00 52.55 55.09 1smg s ASP 36 Cb 0.00 1.32 -0.04 0.00 -0.34 0.00 0.00 42.92 43.86 1smg s ASP 36 CO 0.00 -0.22 0.14 -0.51 0.68 0.00 0.00 175.17 175.26 1smg s ILE 37 N 0.48 4.47 0.32 2.11 -1.16 -0.97 -4.90 121.20 121.56 1smg s ILE 37 Ca -0.00 -1.12 -0.29 0.00 -0.51 0.00 0.00 60.65 58.73 1smg s ILE 37 Cb -0.05 -3.30 -0.10 0.00 0.61 0.00 0.00 42.46 39.62 1smg s ILE 37 CO -0.03 -0.13 1.23 -0.94 -2.81 0.00 0.00 174.94 172.26 1smg s SER 38 N -3.18 6.89 0.62 4.50 1.04 -1.26 -3.27 113.70 119.03 1smg s SER 38 Ca 0.31 2.53 0.34 0.00 0.48 0.00 0.00 55.95 59.60 1smg s SER 38 Cb -0.10 -2.64 1.94 0.00 0.10 0.00 0.00 66.02 65.32 1smg s SER 38 CO 0.23 -0.44 2.23 0.71 0.98 0.00 0.00 173.24 176.96 1smg h THR 39 N 2.97 0.34 -0.92 2.02 1.35 -1.93 -1.40 112.91 115.33 1smg h THR 39 Ca -0.48 0.00 0.08 0.00 -0.55 0.00 0.00 66.41 65.46 1smg h THR 39 Cb 1.22 0.94 -0.07 0.00 -1.73 0.00 0.00 68.15 68.51 1smg h THR 39 CO 0.65 0.00 0.57 0.11 -0.25 0.00 0.00 175.52 176.61 1smg h LYS 40 N 0.00 0.97 0.00 4.72 1.57 -1.97 0.85 116.57 122.71 1smg h LYS 40 Ca 0.02 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1smg h LYS 40 Cb 0.17 -0.22 0.00 0.00 0.08 0.00 0.00 32.23 32.26 1smg h LYS 40 CO -0.00 0.64 0.00 0.00 -0.57 0.00 0.00 179.45 179.52 1smg h ALA 41 N 1.46 1.00 -0.80 3.86 0.00 -1.63 -3.22 119.26 119.94 1smg h ALA 41 Ca 0.42 0.00 0.09 0.00 0.00 0.00 0.00 54.91 55.42 1smg h ALA 41 Cb 0.28 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.01 1smg h ALA 41 CO -0.21 0.00 0.52 1.25 0.00 0.00 0.00 179.25 180.81 1smg h LEU 42 N 0.00 0.67 -0.73 0.00 5.85 -0.74 -0.71 115.31 119.66 1smg h LEU 42 Ca 0.00 0.02 0.16 0.00 0.84 0.00 0.00 57.88 58.89 1smg h LEU 42 Cb 0.93 -0.12 -0.11 0.00 0.37 0.00 0.00 40.66 41.73 1smg h LEU 42 CO 0.00 0.40 0.17 1.23 -0.34 0.00 0.00 178.44 179.91 1smg h GLY 43 N 0.75 1.00 2.00 3.75 0.00 -1.55 0.51 103.07 109.53 1smg h GLY 43 Ca 0.36 -0.04 -0.09 0.00 0.00 0.00 0.00 47.33 47.56 1smg h GLY 43 CO -0.14 -0.19 -0.45 -0.84 0.00 0.00 0.00 176.54 174.92 1smg h THR 44 N 0.27 0.91 -0.61 4.70 2.02 -1.39 -3.15 112.91 115.66 1smg h THR 44 Ca 0.41 -1.87 -0.04 0.00 0.77 0.00 0.00 66.41 65.68 1smg h THR 44 Cb 0.69 2.16 -0.03 0.00 -1.74 0.00 0.00 68.15 69.23 1smg h THR 44 CO -0.50 0.44 0.22 0.58 0.37 0.00 0.00 175.52 176.63 1smg h VAL 45 N 0.00 1.23 0.73 3.16 2.07 0.83 -1.62 116.25 122.65 1smg h VAL 45 Ca -0.00 -0.75 -0.03 0.00 0.82 0.00 0.00 66.70 66.73 1smg h VAL 45 Cb 1.12 0.52 0.00 0.00 -1.52 0.00 0.00 31.29 31.42 1smg h VAL 45 CO 0.06 0.29 -0.37 0.24 0.02 0.00 0.00 177.57 177.81 1smg h MET 46 N 0.89 -0.97 0.00 1.57 2.86 -1.23 -1.55 114.93 116.50 1smg h MET 46 Ca 0.21 0.07 0.00 0.00 -2.06 0.00 0.00 59.70 57.91 1smg h MET 46 Cb 0.22 0.22 0.00 0.00 0.06 0.00 0.00 31.60 32.10 1smg h MET 46 CO -0.01 -0.65 0.00 -0.09 1.06 0.00 0.00 176.91 177.22 1smg h ARG 47 N -1.01 0.00 -0.11 1.72 2.43 -1.36 -2.22 114.38 113.84 1smg h ARG 47 Ca -0.10 0.00 -0.10 0.00 -0.81 0.00 0.00 59.98 58.97 1smg h ARG 47 Cb 0.78 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.33 1smg h ARG 47 CO 0.15 0.00 -0.32 1.98 -1.51 0.00 0.00 179.97 180.28 1smg h MET 48 N 0.00 0.41 -0.40 0.20 4.05 -0.33 -3.23 114.93 115.63 1smg h MET 48 Ca 0.00 -0.29 -0.13 0.00 -0.28 0.00 0.00 59.70 58.99 1smg h MET 48 Cb 0.10 0.05 -0.01 0.00 -0.80 0.00 0.00 31.60 30.93 1smg h MET 48 CO 0.00 0.91 -0.28 -0.07 0.23 0.00 0.00 176.91 177.70 1smg h LEU 49 N -0.02 0.88 0.00 3.39 3.38 -0.79 -3.47 115.31 118.69 1smg h LEU 49 Ca -0.01 -0.35 0.00 0.00 0.09 0.00 0.00 57.88 57.61 1smg h LEU 49 Cb 0.93 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 41.44 1smg h LEU 49 CO 0.07 1.10 0.00 0.61 0.09 0.00 0.00 178.44 180.31 1smg n GLY 50 N -0.09 0.90 3.58 0.83 0.00 -0.98 -5.12 105.19 104.31 1smg n GLY 50 Ca -0.01 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 1smg n GLY 50 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1smg s GLN 51 N 0.00 3.87 -0.35 1.61 -2.07 -1.07 -4.89 119.66 116.75 1smg s GLN 51 Ca 0.00 -0.40 -0.00 0.00 -1.82 0.00 0.00 55.36 53.14 1smg s GLN 51 Cb 0.00 -3.20 0.12 0.00 -1.09 0.00 0.00 33.01 28.84 1smg s GLN 51 CO 0.00 0.17 0.18 1.21 -1.32 0.00 0.00 175.29 175.53 1smg s ASN 52 N 0.65 3.46 1.04 12.60 3.04 -1.26 -2.35 114.94 132.12 1smg s ASN 52 Ca 0.03 -2.03 -0.13 0.00 0.04 0.00 0.00 52.86 50.77 1smg s ASN 52 Cb -0.13 -0.65 0.18 0.00 -1.54 0.00 0.00 41.25 39.11 1smg s ASN 52 CO 0.02 -0.34 0.93 -0.81 -3.04 0.00 0.00 177.10 173.85 1smg n PRO 53 N 4.29 -1.30 -2.45 0.43 -0.04 -1.26 -4.95 135.00 129.72 1smg n PRO 53 Ca 0.05 -1.44 -0.32 0.00 -0.04 0.00 0.00 63.50 61.75 1smg n PRO 53 Cb 0.38 -1.04 -0.04 0.00 -0.04 0.00 0.00 33.50 32.77 1smg n PRO 53 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1smg s THR 54 N -2.96 4.48 0.50 0.52 -1.32 -1.26 -4.92 115.64 110.69 1smg s THR 54 Ca 0.54 1.25 0.24 0.00 -1.21 0.00 0.00 61.69 62.50 1smg s THR 54 Cb -0.02 -3.69 0.40 0.00 -1.51 0.00 0.00 72.50 67.68 1smg s THR 54 CO 0.39 -0.62 1.96 0.11 -2.21 0.00 0.00 174.62 174.25 1smg h LYS 55 N 1.06 0.10 -0.04 7.08 1.79 -1.99 -1.42 116.57 123.15 1smg h LYS 55 Ca -0.47 -0.01 0.03 0.00 -2.18 0.00 0.00 60.65 58.02 1smg h LYS 55 Cb 1.19 -0.02 -0.04 0.00 -1.58 0.00 0.00 32.23 31.78 1smg h LYS 55 CO 0.61 0.07 -0.15 1.49 -1.08 0.00 0.00 179.45 180.39 1smg h GLU 56 N 0.11 -0.22 0.00 3.15 4.81 -2.01 -0.14 114.58 120.27 1smg h GLU 56 Ca 0.30 0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 59.53 1smg h GLU 56 Cb 1.05 0.05 -0.00 0.00 0.63 0.00 0.00 28.75 30.48 1smg h GLU 56 CO -0.03 -0.15 -0.10 0.93 -0.73 0.00 0.00 179.01 178.93 1smg h GLU 57 N -0.23 0.00 0.42 1.92 5.08 -1.64 -3.07 114.58 117.05 1smg h GLU 57 Ca 0.06 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.40 1smg h GLU 57 Cb 0.32 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.57 1smg h GLU 57 CO -0.18 0.10 -0.20 1.25 -1.00 0.00 0.00 179.01 178.98 1smg h LEU 58 N 0.00 -0.47 -0.55 1.33 6.46 -0.72 -1.84 115.31 119.53 1smg h LEU 58 Ca -0.00 -0.11 0.11 0.00 -0.12 0.00 0.00 57.88 57.76 1smg h LEU 58 Cb 0.37 0.12 -0.11 0.00 -0.73 0.00 0.00 40.66 40.31 1smg h LEU 58 CO 0.01 -0.07 -0.22 -0.78 -0.62 0.00 0.00 178.44 176.76 1smg h ASP 59 N -0.97 -0.77 -0.68 1.25 1.82 -1.24 0.37 116.42 116.21 1smg h ASP 59 Ca -0.06 0.19 0.03 0.00 -0.39 0.00 0.00 57.03 56.80 1smg h ASP 59 Cb 0.55 0.43 -0.04 0.00 0.68 0.00 0.00 39.33 40.96 1smg h ASP 59 CO 0.09 -0.25 0.45 0.00 -1.61 0.00 0.00 179.24 177.93 1smg h ALA 60 N 1.31 1.60 -0.58 -0.78 0.00 -1.57 -1.01 119.26 118.24 1smg h ALA 60 Ca 0.25 -0.04 -0.03 0.00 0.00 0.00 0.00 54.91 55.10 1smg h ALA 60 Cb 0.48 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 18.01 1smg h ALA 60 CO -0.61 0.34 0.23 0.82 0.00 0.00 0.00 179.25 180.02 1smg h ILE 61 N 0.83 1.21 -0.80 0.00 2.04 0.57 -2.21 117.51 119.16 1smg h ILE 61 Ca 0.27 -0.66 -0.05 0.00 1.00 0.00 0.00 64.86 65.42 1smg h ILE 61 Cb 0.04 0.53 -0.04 0.00 -0.74 0.00 0.00 36.82 36.61 1smg h ILE 61 CO -0.07 0.26 0.31 0.40 0.00 0.00 0.00 178.15 179.05 1smg h ILE 62 N 0.83 1.26 -0.29 -0.67 2.04 0.09 0.98 117.51 121.75 1smg h ILE 62 Ca 0.20 -0.83 -0.09 0.00 1.00 0.00 0.00 64.86 65.13 1smg h ILE 62 Cb 0.17 0.31 -0.01 0.00 -0.74 0.00 0.00 36.82 36.55 1smg h ILE 62 CO -0.02 0.34 -0.22 -0.08 0.00 0.00 0.00 178.15 178.17 1smg h GLU 63 N 1.16 0.54 0.00 2.37 4.22 -1.19 0.16 114.58 121.84 1smg h GLU 63 Ca 0.27 -0.20 0.00 0.00 0.08 0.00 0.00 59.36 59.51 1smg h GLU 63 Cb 0.22 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.44 1smg h GLU 63 CO -0.02 0.73 -0.21 0.39 -2.18 0.00 0.00 179.01 177.72 1smg n GLU 64 N -4.13 0.26 0.03 1.92 1.02 -0.88 -3.44 120.64 115.42 1smg n GLU 64 Ca -0.00 0.16 0.11 0.00 -0.02 0.00 0.00 57.16 57.42 1smg n GLU 64 Cb 0.40 -1.75 -0.10 0.00 -0.02 0.00 0.00 31.44 29.96 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 -2.18 0.23 -2.10 2.62 0.31 0.30 -4.52 118.33 112.99 1smg n VAL 65 Ca 0.05 -0.49 -0.42 0.00 -0.01 0.00 0.00 64.34 63.47 1smg n VAL 65 Cb 0.43 -0.09 -0.00 0.00 -0.91 0.00 0.00 33.84 33.27 1smg n VAL 65 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1smg n ASP 66 N -2.37 5.73 0.24 4.52 8.00 -0.00 -4.70 116.55 127.97 1smg n ASP 66 Ca -0.02 -3.04 0.07 0.00 0.71 0.00 0.00 54.79 52.52 1smg n ASP 66 Cb 0.55 -1.49 0.58 0.00 -0.02 0.00 0.00 41.12 40.74 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 5.50 0.00 -0.03 -1.24 4.11 -1.82 -1.69 114.58 119.41 1smg h GLU 67 Ca 0.52 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.95 1smg h GLU 67 Cb 0.54 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.79 1smg h GLU 67 CO 1.65 0.15 -0.05 -0.40 0.07 0.00 0.00 179.01 180.43 1smg n ASP 68 N -4.18 2.66 -3.47 3.06 5.68 -1.26 -4.96 116.55 114.08 1smg n ASP 68 Ca -0.02 -1.83 -0.25 0.00 -0.50 0.00 0.00 54.79 52.18 1smg n ASP 68 Cb 0.22 0.05 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 1.20 -0.51 0.18 6.12 0.00 -0.64 -4.83 105.19 106.72 1smg n GLY 69 Ca 0.12 0.15 0.06 0.00 0.00 0.00 0.00 46.02 46.35 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 -1.59 0.00 0.00 1.61 4.64 -1.93 -3.47 113.55 112.82 1smg h SER 70 Ca -0.52 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.80 1smg h SER 70 Cb 1.34 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.43 1smg h SER 70 CO 0.59 0.36 0.00 0.61 -0.87 0.00 0.00 176.83 177.52 1smg n GLY 71 N 0.77 0.71 3.26 -0.77 0.00 -1.26 -5.05 105.19 102.84 1smg n GLY 71 Ca 0.01 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.87 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 -2.27 0.02 -0.07 2.61 -4.23 -1.26 -4.76 115.64 105.68 1smg s THR 72 Ca 0.00 -2.00 0.04 0.00 -1.18 0.00 0.00 61.69 58.55 1smg s THR 72 Cb 0.00 -2.50 0.00 0.00 1.34 0.00 0.00 72.50 71.34 1smg s THR 72 CO 0.00 0.00 -0.20 -0.63 -0.54 0.00 0.00 174.62 173.25 1smg s ILE 73 N -3.73 1.69 0.28 2.99 -1.09 -1.20 -4.89 121.20 115.25 1smg s ILE 73 Ca 0.40 -0.82 0.09 0.00 -2.23 0.00 0.00 60.65 58.08 1smg s ILE 73 Cb 0.04 -1.47 -0.04 0.00 -1.58 0.00 0.00 42.46 39.41 1smg s ILE 73 CO 0.21 0.48 0.05 -1.81 -1.23 0.00 0.00 174.94 172.64 1smg s ASP 74 N 0.31 4.72 0.43 3.58 1.11 -1.26 -2.30 116.67 123.25 1smg s ASP 74 Ca -0.13 -0.60 0.26 0.00 0.18 0.00 0.00 52.55 52.26 1smg s ASP 74 Cb -0.16 -0.91 1.31 0.00 1.07 0.00 0.00 42.92 44.23 1smg s ASP 74 CO 0.06 -0.05 1.68 0.15 1.18 0.00 0.00 175.17 178.19 1smg h PHE 75 N 1.77 0.55 -0.26 4.23 3.57 -1.98 0.60 116.94 125.41 1smg h PHE 75 Ca -0.45 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.06 1smg h PHE 75 Cb 1.25 -0.15 -0.01 0.00 2.79 0.00 0.00 35.95 39.83 1smg h PHE 75 CO 0.65 -0.10 0.12 0.93 -2.23 0.00 0.00 178.31 177.68 1smg h GLU 76 N 0.19 0.38 0.00 1.11 5.08 -1.93 -1.87 114.58 117.54 1smg h GLU 76 Ca 0.73 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 59.03 1smg h GLU 76 Cb 2.18 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 31.37 1smg h GLU 76 CO -0.36 0.39 0.00 0.39 -1.00 0.00 0.00 179.01 178.43 1smg n GLU 77 N -4.80 0.19 0.33 2.33 1.02 0.19 -3.53 120.64 116.37 1smg n GLU 77 Ca -0.03 0.31 -0.15 0.00 -0.02 0.00 0.00 57.16 57.27 1smg n GLU 77 Cb 0.11 -1.80 -0.07 0.00 -0.02 0.00 0.00 31.44 29.66 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 -0.79 -1.43 -0.32 3.57 -0.06 -2.45 116.94 115.46 1smg h PHE 78 Ca 0.00 -0.02 0.42 0.00 3.53 0.00 0.00 57.97 61.90 1smg h PHE 78 Cb 0.50 0.26 -0.06 0.00 2.79 0.00 0.00 35.95 39.44 1smg h PHE 78 CO 0.00 -0.45 1.02 -0.07 -2.23 0.00 0.00 178.31 176.58 1smg h LEU 79 N -1.12 0.03 0.06 0.59 3.38 -1.58 0.28 115.31 116.94 1smg h LEU 79 Ca -0.09 0.01 -0.00 0.00 0.09 0.00 0.00 57.88 57.89 1smg h LEU 79 Cb 0.69 0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.45 1smg h LEU 79 CO 0.14 -0.00 -0.03 0.58 0.09 0.00 0.00 178.44 179.22 1smg h VAL 80 N 0.02 1.24 -0.33 1.22 2.07 -1.59 -2.37 116.25 116.50 1smg h VAL 80 Ca 0.69 -1.10 0.10 0.00 0.82 0.00 0.00 66.70 67.21 1smg h VAL 80 Cb 2.72 1.95 -0.01 0.00 -1.52 0.00 0.00 31.29 34.42 1smg h VAL 80 CO -0.03 0.27 0.25 -0.03 0.02 0.00 0.00 177.57 178.04 1smg h MET 81 N -0.58 0.00 -0.02 1.57 1.85 -0.03 0.11 114.93 117.83 1smg h MET 81 Ca -0.01 0.00 -0.02 0.00 -0.61 0.00 0.00 59.70 59.07 1smg h MET 81 Cb 0.50 0.00 0.00 0.00 0.43 0.00 0.00 31.60 32.54 1smg h MET 81 CO 0.01 0.00 -0.05 1.98 -0.40 0.00 0.00 176.91 178.45 1smg h MET 82 N 0.00 0.06 0.00 0.39 -1.53 -1.25 -2.99 114.93 109.62 1smg h MET 82 Ca 0.16 -0.05 0.00 0.00 -3.44 0.00 0.00 59.70 56.37 1smg h MET 82 Cb 0.65 0.01 0.00 0.00 -0.55 0.00 0.00 31.60 31.71 1smg h MET 82 CO -0.00 0.67 0.00 0.28 0.14 0.00 0.00 176.91 178.00 1smg n VAL 83 N -4.73 0.86 -0.37 -5.77 0.31 -0.70 -2.38 118.33 105.55 1smg n VAL 83 Ca -0.09 0.22 -0.03 0.00 -0.01 0.00 0.00 64.34 64.44 1smg n VAL 83 Cb 0.34 -1.10 0.10 0.00 -0.91 0.00 0.00 33.84 32.27 1smg n VAL 83 CO 0.00 0.00 0.00 -0.09 -1.32 0.00 0.00 176.83 175.42 1smg h ARG 84 N 0.00 1.31 0.00 5.55 9.65 -0.66 -1.64 114.38 128.59 1smg h ARG 84 Ca 0.00 -0.10 -0.32 0.00 -1.10 0.00 0.00 59.98 58.46 1smg h ARG 84 Cb 0.35 -0.28 -0.05 0.00 -1.39 0.00 0.00 29.97 28.60 1smg h ARG 84 CO 0.00 0.90 -1.86 1.04 2.80 0.00 0.00 179.97 182.85 1smg n GLN 85 N -4.36 0.57 -0.35 0.20 1.13 -1.11 -4.30 117.38 109.16 1smg n GLN 85 Ca 0.11 0.38 0.25 0.00 -1.94 0.00 0.00 57.00 55.80 1smg n GLN 85 Cb 0.04 -1.58 0.50 0.00 0.11 0.00 0.00 30.24 29.30 1smg n GLN 85 CO 0.00 0.00 0.00 0.52 -1.44 0.00 0.00 177.06 176.14 1smg h MET 86 N -1.00 0.32 -0.15 -1.09 2.86 -1.55 -0.71 114.93 113.62 1smg h MET 86 Ca -0.48 -0.02 0.03 0.00 -2.06 0.00 0.00 59.70 57.17 1smg h MET 86 Cb 1.39 -0.07 -0.06 0.00 0.06 0.00 0.00 31.60 32.92 1smg h MET 86 CO -0.29 0.21 -0.47 0.87 1.06 0.00 0.00 176.91 178.30 1smg h LYS 87 N 0.33 -0.46 -2.81 1.72 1.79 -1.48 -3.42 116.57 112.24 1smg h LYS 87 Ca 0.72 0.03 -0.17 0.00 -2.18 0.00 0.00 60.65 59.05 1smg h LYS 87 Cb 1.73 0.10 -0.30 0.00 -1.58 0.00 0.00 32.23 32.19 1smg h LYS 87 CO -0.51 -0.31 -0.45 -1.21 -1.08 0.00 0.00 179.45 175.89 1smg s GLU 88 N -5.29 0.24 -0.85 3.15 2.02 -0.27 -5.05 118.70 112.64 1smg s GLU 88 Ca -0.13 0.74 0.00 0.00 0.02 0.00 0.00 54.97 55.60 1smg s GLU 88 Cb 0.06 -0.00 0.34 0.00 0.10 0.00 0.00 34.13 34.63 1smg s GLU 88 CO 0.52 -0.22 1.69 -0.25 0.02 0.00 0.00 175.26 177.02 1smg n ASP 89 N 4.80 6.74 0.00 -0.19 8.00 -1.24 -4.78 116.55 129.88 1smg n ASP 89 Ca -0.16 -3.74 0.00 0.00 0.71 0.00 0.00 54.79 51.60 1smg n ASP 89 Cb 0.52 -0.98 0.00 0.00 -0.02 0.00 0.00 41.12 40.64 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81