#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 -8.61 -4.04 0.00 7.64 -1.26 -4.76 113.62 102.59 1smg n SER 2 Ca 0.00 1.12 -0.33 0.00 1.01 0.00 0.00 58.87 60.67 1smg n SER 2 Cb 0.00 -4.76 0.00 0.00 -1.01 0.00 0.00 64.21 58.44 1smg n SER 2 CO 0.00 0.00 0.00 0.80 -3.01 0.00 0.00 175.04 172.83 1smg n MET 3 N -4.34 -4.36 -0.65 1.43 0.00 -1.26 -4.89 117.12 103.06 1smg n MET 3 Ca -0.05 0.49 -0.29 0.00 0.00 0.00 0.00 57.70 57.85 1smg n MET 3 Cb 0.68 -5.31 0.16 0.00 0.00 0.00 0.00 33.22 28.75 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 -4.52 0.00 0.18 1.12 -2.24 -1.26 -4.64 114.28 102.92 1smg n THR 4 Ca 0.06 -0.19 0.03 0.00 -2.27 0.00 0.00 64.05 61.68 1smg n THR 4 Cb 0.51 -0.52 0.35 0.00 -2.10 0.00 0.00 70.33 68.56 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 -2.18 0.00 -0.51 3.42 3.32 -1.99 -2.62 116.42 115.86 1smg h ASP 5 Ca -0.44 0.00 0.06 0.00 0.02 0.00 0.00 57.03 56.67 1smg h ASP 5 Cb 1.20 0.00 -0.05 0.00 0.22 0.00 0.00 39.33 40.69 1smg h ASP 5 CO 0.30 0.40 0.22 1.56 -1.72 0.00 0.00 179.24 180.00 1smg h GLN 6 N 0.00 0.41 0.00 3.56 1.08 -2.01 -0.06 115.11 118.10 1smg h GLN 6 Ca -0.00 -0.02 0.00 0.00 -1.45 0.00 0.00 58.65 57.17 1smg h GLN 6 Cb 0.75 -0.09 0.00 0.00 -0.05 0.00 0.00 27.48 28.08 1smg h GLN 6 CO 0.05 0.27 0.00 1.96 -0.95 0.00 0.00 178.83 180.16 1smg h GLN 7 N 0.42 0.00 -0.10 1.46 4.20 -1.84 -3.14 115.11 116.12 1smg h GLN 7 Ca 0.24 0.00 -0.14 0.00 0.06 0.00 0.00 58.65 58.81 1smg h GLN 7 Cb 0.21 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.98 1smg h GLN 7 CO -0.21 0.00 -0.54 0.00 -0.67 0.00 0.00 178.83 177.41 1smg h ALA 8 N 2.05 0.90 0.04 3.87 0.00 -0.67 -2.72 119.26 122.74 1smg h ALA 8 Ca 0.00 -0.50 -0.00 0.00 0.00 0.00 0.00 54.91 54.40 1smg h ALA 8 Cb 0.87 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.57 1smg h ALA 8 CO 0.00 0.69 -0.02 1.49 0.00 0.00 0.00 179.25 181.41 1smg h GLU 9 N 0.22 -0.06 0.06 0.00 4.57 -1.25 -2.09 114.58 116.04 1smg h GLU 9 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.19 1smg h GLU 9 Cb 1.02 0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 29.62 1smg h GLU 9 CO 0.09 0.59 -0.15 0.00 -1.18 0.00 0.00 179.01 178.36 1smg h ALA 10 N -0.02 -0.73 -0.85 2.92 0.00 -1.59 -0.76 119.26 118.23 1smg h ALA 10 Ca -0.01 -0.04 0.21 0.00 0.00 0.00 0.00 54.91 55.08 1smg h ALA 10 Cb 0.67 0.53 -0.05 0.00 0.00 0.00 0.00 17.79 18.94 1smg h ALA 10 CO 0.01 -0.76 0.58 -0.09 0.00 0.00 0.00 179.25 178.99 1smg h ARG 11 N -0.24 0.24 -0.72 0.00 2.43 -1.64 0.13 114.38 114.59 1smg h ARG 11 Ca -0.01 -0.01 0.02 0.00 -0.81 0.00 0.00 59.98 59.17 1smg h ARG 11 Cb 0.23 -0.05 -0.04 0.00 -0.42 0.00 0.00 29.97 29.69 1smg h ARG 11 CO -0.07 0.16 0.46 0.00 -1.51 0.00 0.00 179.97 179.02 1smg h ALA 12 N 1.61 0.92 0.00 2.80 0.00 -0.45 -1.64 119.26 122.51 1smg h ALA 12 Ca 0.43 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.30 1smg h ALA 12 Cb 1.28 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.81 1smg h ALA 12 CO -0.11 0.28 -0.42 0.34 0.00 0.00 0.00 179.25 179.34 1smg n PHE 13 N -4.62 0.05 -3.57 0.00 7.35 0.15 -4.85 117.46 111.98 1smg n PHE 13 Ca 0.07 0.02 -0.35 0.00 -0.76 0.00 0.00 57.45 56.42 1smg n PHE 13 Cb 0.05 -0.33 -0.06 0.00 0.35 0.00 0.00 39.48 39.49 1smg n PHE 13 CO 0.00 0.00 0.00 -0.51 -0.76 0.00 0.00 176.76 175.49 1smg s LEU 14 N -3.11 4.37 0.04 -2.13 1.43 0.21 -5.08 118.68 114.41 1smg s LEU 14 Ca 0.11 0.82 -0.01 0.00 -1.03 0.00 0.00 54.13 54.02 1smg s LEU 14 Cb 0.17 -2.89 -0.04 0.00 0.03 0.00 0.00 46.19 43.46 1smg s LEU 14 CO 0.67 0.20 0.20 -0.44 0.23 0.00 0.00 176.35 177.22 1smg s SER 15 N -1.62 6.33 0.55 2.29 0.01 -1.26 -4.83 113.70 115.17 1smg s SER 15 Ca 0.31 0.28 0.29 0.00 1.31 0.00 0.00 55.95 58.14 1smg s SER 15 Cb -0.14 -1.95 1.46 0.00 0.21 0.00 0.00 66.02 65.59 1smg s SER 15 CO 0.17 0.19 1.93 -0.33 0.41 0.00 0.00 173.24 175.61 1smg h GLU 16 N 3.27 0.00 -0.40 12.44 3.07 -1.98 0.15 114.58 131.13 1smg h GLU 16 Ca -0.46 0.00 -0.14 0.00 -0.50 0.00 0.00 59.36 58.26 1smg h GLU 16 Cb 1.17 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 29.07 1smg h GLU 16 CO 0.74 0.00 -0.29 1.49 -1.40 0.00 0.00 179.01 179.55 1smg h GLU 17 N 0.00 0.90 0.26 2.33 4.81 -2.00 -2.84 114.58 118.03 1smg h GLU 17 Ca 0.32 -0.44 -0.01 0.00 -0.13 0.00 0.00 59.36 59.11 1smg h GLU 17 Cb 1.36 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.74 1smg h GLU 17 CO -0.00 1.09 -0.12 0.52 -0.73 0.00 0.00 179.01 179.76 1smg h MET 18 N 0.72 -0.33 -1.26 1.92 2.86 -1.13 -3.10 114.93 114.60 1smg h MET 18 Ca 0.08 0.02 0.38 0.00 -2.06 0.00 0.00 59.70 58.12 1smg h MET 18 Cb 0.87 0.08 -0.10 0.00 0.06 0.00 0.00 31.60 32.50 1smg h MET 18 CO 0.08 0.02 0.83 0.82 1.06 0.00 0.00 176.91 179.72 1smg h ILE 19 N -0.91 0.27 -0.12 -1.22 2.04 -1.38 0.43 117.51 116.63 1smg h ILE 19 Ca -0.04 -0.06 -0.01 0.00 1.00 0.00 0.00 64.86 65.76 1smg h ILE 19 Cb 0.50 0.09 -0.00 0.00 -0.74 0.00 0.00 36.82 36.67 1smg h ILE 19 CO 0.06 0.03 0.04 0.00 0.00 0.00 0.00 178.15 178.27 1smg h ALA 20 N 1.54 0.15 -0.75 1.87 0.00 -1.43 -1.58 119.26 119.06 1smg h ALA 20 Ca 0.73 -0.12 0.02 0.00 0.00 0.00 0.00 54.91 55.53 1smg h ALA 20 Cb 2.29 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 20.00 1smg h ALA 20 CO -0.30 -0.23 0.50 0.93 0.00 0.00 0.00 179.25 180.14 1smg h GLU 21 N 0.00 0.95 0.00 0.00 5.08 -0.10 -0.92 114.58 119.60 1smg h GLU 21 Ca 0.04 -0.06 -0.08 0.00 -1.00 0.00 0.00 59.36 58.26 1smg h GLU 21 Cb 0.22 -0.21 -0.01 0.00 0.50 0.00 0.00 28.75 29.25 1smg h GLU 21 CO -0.00 0.63 -0.38 0.74 -1.00 0.00 0.00 179.01 179.00 1smg h PHE 22 N 0.98 0.00 0.00 4.33 0.04 -1.02 -2.14 116.94 119.13 1smg h PHE 22 Ca 0.28 0.00 0.00 0.00 2.80 0.00 0.00 57.97 61.05 1smg h PHE 22 Cb -0.05 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.10 1smg h PHE 22 CO -0.00 0.38 0.00 1.17 -0.60 0.00 0.00 178.31 179.26 1smg n LYS 23 N -3.92 0.06 0.02 1.51 3.00 -0.35 -2.17 118.16 116.31 1smg n LYS 23 Ca -0.02 0.43 -0.19 0.00 -0.00 0.00 0.00 58.31 58.54 1smg n LYS 23 Cb 0.43 -1.66 -0.11 0.00 0.00 0.00 0.00 35.03 33.69 1smg n LYS 23 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1smg h ALA 24 N 2.21 0.08 -0.21 3.14 0.00 -1.40 -3.24 119.26 119.83 1smg h ALA 24 Ca 0.00 -0.62 -0.17 0.00 0.00 0.00 0.00 54.91 54.12 1smg h ALA 24 Cb 0.15 0.05 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 1smg h ALA 24 CO 0.00 0.46 -0.56 0.00 0.00 0.00 0.00 179.25 179.16 1smg h ALA 25 N 0.33 0.62 -0.47 0.00 0.00 -1.58 -3.08 119.26 115.08 1smg h ALA 25 Ca -0.10 -0.52 0.00 0.00 0.00 0.00 0.00 54.91 54.29 1smg h ALA 25 Cb 1.47 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 19.18 1smg h ALA 25 CO 0.15 0.69 0.00 0.34 0.00 0.00 0.00 179.25 180.43 1smg n PHE 26 N -3.97 0.00 0.19 0.00 7.35 -1.10 -0.19 117.46 119.74 1smg n PHE 26 Ca -0.04 0.00 0.16 0.00 -0.76 0.00 0.00 57.45 56.82 1smg n PHE 26 Cb 0.62 -0.42 0.62 0.00 0.35 0.00 0.00 39.48 40.65 1smg n PHE 26 CO 0.00 0.00 0.00 0.22 -0.76 0.00 0.00 176.76 176.22 1smg h ASP 27 N 0.00 0.00 0.61 -2.13 3.58 -1.66 0.27 116.42 117.08 1smg h ASP 27 Ca 0.00 0.00 -0.03 0.00 0.42 0.00 0.00 57.03 57.42 1smg h ASP 27 Cb 0.00 0.00 0.01 0.00 1.72 0.00 0.00 39.33 41.06 1smg h ASP 27 CO 0.00 0.00 -0.30 -0.03 -2.88 0.00 0.00 179.24 176.03 1smg h MET 28 N 0.00 -0.79 0.00 0.28 4.05 -0.48 -2.78 114.93 115.21 1smg h MET 28 Ca 0.12 0.05 0.00 0.00 -0.28 0.00 0.00 59.70 59.60 1smg h MET 28 Cb 1.29 0.18 0.00 0.00 -0.80 0.00 0.00 31.60 32.27 1smg h MET 28 CO -0.00 -0.53 0.00 1.19 0.23 0.00 0.00 176.91 177.80 1smg n PHE 29 N -4.22 0.00 -2.85 1.39 3.72 -0.69 -3.96 117.46 110.85 1smg n PHE 29 Ca -0.10 0.00 -0.36 0.00 -0.05 0.00 0.00 57.45 56.94 1smg n PHE 29 Cb 0.32 -0.28 -0.01 0.00 -0.94 0.00 0.00 39.48 38.58 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 -1.28 6.03 0.24 4.37 2.03 -0.00 -4.75 116.55 123.19 1smg n ASP 30 Ca 0.14 -3.64 0.13 0.00 0.52 0.00 0.00 54.79 51.95 1smg n ASP 30 Cb 0.24 -0.94 0.48 0.00 -0.72 0.00 0.00 41.12 40.17 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 3.96 0.99 0.00 -1.67 0.00 -1.68 -2.57 119.26 118.30 1smg h ALA 31 Ca 0.34 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.16 1smg h ALA 31 Cb 0.44 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.22 1smg h ALA 31 CO 1.06 0.12 0.00 -3.47 0.00 0.00 0.00 179.25 176.96 1smg n ASP 32 N -3.20 0.00 -1.83 0.00 -0.08 -1.26 -4.84 116.55 105.34 1smg n ASP 32 Ca 0.01 0.50 -0.21 0.00 -1.51 0.00 0.00 54.79 53.59 1smg n ASP 32 Cb 0.41 -0.50 -0.06 0.00 2.34 0.00 0.00 41.12 43.31 1smg n ASP 32 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1smg n GLY 33 N 0.35 1.17 0.26 0.27 0.00 -0.97 -4.82 105.19 101.44 1smg n GLY 33 Ca 0.04 -0.02 0.14 0.00 0.00 0.00 0.00 46.02 46.19 1smg n GLY 33 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1smg h GLY 34 N 0.00 0.00 0.00 -0.02 0.00 -1.88 -3.46 103.07 97.71 1smg h GLY 34 Ca -0.44 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.89 1smg h GLY 34 CO 0.61 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.76 1smg n GLY 35 N 0.07 0.75 3.64 4.60 0.00 -1.26 -5.04 105.19 107.95 1smg n GLY 35 Ca 0.00 -0.26 -0.05 0.00 0.00 0.00 0.00 46.02 45.71 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 -2.24 -0.71 0.20 1.61 1.47 -1.26 -4.15 116.67 111.59 1smg s ASP 36 Ca 0.00 1.16 0.07 0.00 1.18 0.00 0.00 52.55 54.95 1smg s ASP 36 Cb 0.00 1.28 -0.04 0.00 -0.34 0.00 0.00 42.92 43.82 1smg s ASP 36 CO 0.00 -0.18 0.08 -0.51 0.68 0.00 0.00 175.17 175.24 1smg s ILE 37 N 1.37 4.07 0.33 2.11 -1.16 0.08 -4.84 121.20 123.16 1smg s ILE 37 Ca -0.08 -1.37 -0.28 0.00 -0.51 0.00 0.00 60.65 58.41 1smg s ILE 37 Cb -0.04 -3.10 -0.10 0.00 0.61 0.00 0.00 42.46 39.83 1smg s ILE 37 CO -0.16 -0.19 1.21 -0.55 -2.81 0.00 0.00 174.94 172.44 1smg s SER 38 N -3.25 6.86 0.52 4.50 0.15 -1.26 -1.68 113.70 119.54 1smg s SER 38 Ca 0.30 2.47 0.31 0.00 0.70 0.00 0.00 55.95 59.73 1smg s SER 38 Cb -0.09 -2.63 1.69 0.00 -1.71 0.00 0.00 66.02 63.28 1smg s SER 38 CO 0.21 -0.45 1.94 0.71 1.20 0.00 0.00 173.24 176.86 1smg h THR 39 N 2.87 0.00 0.55 6.45 1.35 -1.92 -2.19 112.91 120.01 1smg h THR 39 Ca -0.48 0.00 -0.03 0.00 -0.55 0.00 0.00 66.41 65.35 1smg h THR 39 Cb 1.22 0.69 0.01 0.00 -1.73 0.00 0.00 68.15 68.34 1smg h THR 39 CO 0.65 0.00 -0.26 0.11 -0.25 0.00 0.00 175.52 175.77 1smg h LYS 40 N 0.00 -0.71 0.00 4.72 1.57 -1.98 -1.74 116.57 118.43 1smg h LYS 40 Ca 0.00 0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.83 1smg h LYS 40 Cb 0.21 0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.68 1smg h LYS 40 CO 0.00 -0.43 0.00 0.00 -0.57 0.00 0.00 179.45 178.45 1smg n ALA 41 N -2.47 1.73 -0.09 3.86 0.00 -0.84 -2.97 120.51 119.74 1smg n ALA 41 Ca -0.12 -0.06 -0.10 0.00 0.00 0.00 0.00 53.44 53.16 1smg n ALA 41 Cb 0.32 -1.23 -0.03 0.00 0.00 0.00 0.00 19.45 18.51 1smg n ALA 41 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1smg h LEU 42 N 0.00 0.38 -1.29 0.00 5.85 -1.15 -2.08 115.31 117.01 1smg h LEU 42 Ca 0.00 -0.16 0.37 0.00 0.84 0.00 0.00 57.88 58.93 1smg h LEU 42 Cb 0.18 -0.10 -0.13 0.00 0.37 0.00 0.00 40.66 40.99 1smg h LEU 42 CO 0.00 0.44 0.73 1.23 -0.34 0.00 0.00 178.44 180.50 1smg h GLY 43 N 0.30 1.49 1.20 3.75 0.00 -1.58 0.81 103.07 109.04 1smg h GLY 43 Ca 0.09 -0.16 -0.26 0.00 0.00 0.00 0.00 47.33 47.00 1smg h GLY 43 CO -0.01 -0.37 -1.00 -0.84 0.00 0.00 0.00 176.54 174.32 1smg h THR 44 N 0.21 1.28 -0.01 4.70 2.02 -1.61 -1.88 112.91 117.61 1smg h THR 44 Ca 0.75 -2.19 0.03 0.00 0.77 0.00 0.00 66.41 65.76 1smg h THR 44 Cb 2.10 2.31 -0.04 0.00 -1.74 0.00 0.00 68.15 70.78 1smg h THR 44 CO -0.44 0.68 -0.20 0.58 0.37 0.00 0.00 175.52 176.51 1smg h VAL 45 N 0.42 0.53 -0.26 3.16 2.07 0.11 -1.33 116.25 120.95 1smg h VAL 45 Ca -0.12 0.00 -0.04 0.00 0.82 0.00 0.00 66.70 67.36 1smg h VAL 45 Cb 1.65 0.53 -0.01 0.00 -1.52 0.00 0.00 31.29 31.94 1smg h VAL 45 CO 0.20 0.00 -0.00 0.24 0.02 0.00 0.00 177.57 178.03 1smg h MET 46 N -0.31 0.46 -1.04 1.57 2.86 -1.37 -2.58 114.93 114.52 1smg h MET 46 Ca 0.06 -0.15 0.29 0.00 -2.06 0.00 0.00 59.70 57.84 1smg h MET 46 Cb 0.39 -0.04 -0.13 0.00 0.06 0.00 0.00 31.60 31.88 1smg h MET 46 CO -0.19 0.63 0.62 0.00 1.06 0.00 0.00 176.91 179.03 1smg h ARG 47 N 0.24 0.40 -0.17 1.72 3.08 -0.93 0.78 114.38 119.51 1smg h ARG 47 Ca 0.07 -0.02 -0.19 0.00 0.07 0.00 0.00 59.98 59.91 1smg h ARG 47 Cb 0.42 -0.09 -0.00 0.00 0.08 0.00 0.00 29.97 30.38 1smg h ARG 47 CO 0.01 0.27 -0.65 0.52 -1.07 0.00 0.00 179.97 179.05 1smg h MET 48 N 0.41 0.65 -2.09 0.04 2.86 -0.91 -3.39 114.93 112.50 1smg h MET 48 Ca 0.68 -0.46 -0.55 0.00 -2.06 0.00 0.00 59.70 57.31 1smg h MET 48 Cb 1.55 0.08 -0.37 0.00 0.06 0.00 0.00 31.60 32.91 1smg h MET 48 CO -0.48 1.08 -1.01 1.47 1.06 0.00 0.00 176.91 179.03 1smg n LEU 49 N -3.94 -0.37 0.00 1.22 -0.00 0.20 -5.04 117.00 109.08 1smg n LEU 49 Ca -0.05 -4.44 0.00 0.00 -0.00 0.00 0.00 56.01 51.53 1smg n LEU 49 Cb 0.67 0.60 0.00 0.00 -0.00 0.00 0.00 43.42 44.69 1smg n LEU 49 CO 0.49 1.96 0.00 0.61 -0.00 0.00 0.00 177.39 180.45 1smg n GLY 50 N 2.18 -0.51 0.00 1.47 0.00 0.21 -4.67 105.19 103.88 1smg n GLY 50 Ca 0.25 0.64 0.00 0.00 0.00 0.00 0.00 46.02 46.91 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 -2.94 1.61 1.13 -1.25 -4.95 117.38 110.98 1smg n GLN 51 Ca 0.00 0.00 -0.15 0.00 -1.94 0.00 0.00 57.00 54.91 1smg n GLN 51 Cb 0.00 0.00 0.00 0.00 0.11 0.00 0.00 30.24 30.35 1smg n GLN 51 CO 0.00 0.00 0.00 0.27 -1.44 0.00 0.00 177.06 175.89 1smg n ASN 52 N 0.00 -1.50 -4.25 1.08 0.23 -1.26 -4.06 115.26 105.49 1smg n ASN 52 Ca 0.00 -3.07 -0.30 0.00 -0.53 0.00 0.00 54.58 50.68 1smg n ASN 52 Cb 0.00 0.76 0.18 0.00 -2.08 0.00 0.00 39.78 38.63 1smg n ASN 52 CO 0.00 0.00 0.00 -2.16 -0.93 0.00 0.00 177.26 174.17 1smg s PRO 53 N -0.20 0.59 0.58 -0.53 0.04 -1.26 -5.04 135.00 129.18 1smg s PRO 53 Ca 0.33 -0.22 -0.16 0.00 0.04 0.00 0.00 61.00 60.99 1smg s PRO 53 Cb 0.21 -1.82 -0.05 0.00 0.04 0.00 0.00 34.50 32.89 1smg s PRO 53 CO -0.18 -2.48 1.04 -0.08 0.04 0.00 0.00 177.00 175.34 1smg s THR 54 N -3.66 4.02 0.55 1.26 -1.32 -1.26 -4.87 115.64 110.36 1smg s THR 54 Ca 0.71 0.95 0.29 0.00 -1.21 0.00 0.00 61.69 62.43 1smg s THR 54 Cb -0.07 -3.48 0.29 0.00 -1.51 0.00 0.00 72.50 67.74 1smg s THR 54 CO 0.53 -0.57 1.89 0.11 -2.21 0.00 0.00 174.62 174.36 1smg h LYS 55 N 0.52 0.00 -0.75 7.08 6.56 -1.99 -0.50 116.57 127.49 1smg h LYS 55 Ca -0.47 0.00 0.01 0.00 -1.06 0.00 0.00 60.65 59.13 1smg h LYS 55 Cb 1.21 0.00 -0.04 0.00 -0.57 0.00 0.00 32.23 32.83 1smg h LYS 55 CO 0.59 0.00 0.49 1.49 -2.06 0.00 0.00 179.45 179.96 1smg h GLU 56 N 0.00 0.98 0.00 3.15 4.81 -2.01 -1.84 114.58 119.66 1smg h GLU 56 Ca 0.00 -0.06 -0.12 0.00 -0.13 0.00 0.00 59.36 59.05 1smg h GLU 56 Cb 0.55 -0.22 -0.02 0.00 0.63 0.00 0.00 28.75 29.69 1smg h GLU 56 CO 0.00 0.65 -0.74 0.93 -0.73 0.00 0.00 179.01 179.11 1smg h GLU 57 N 1.01 0.00 0.70 1.92 4.39 -1.45 -3.27 114.58 117.88 1smg h GLU 57 Ca 0.28 0.00 -0.03 0.00 0.34 0.00 0.00 59.36 59.94 1smg h GLU 57 Cb -0.10 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 28.56 1smg h GLU 57 CO -0.07 0.45 -0.33 -0.07 -1.16 0.00 0.00 179.01 177.83 1smg h LEU 58 N 0.00 -0.79 -0.50 1.33 -0.00 -1.22 -0.56 115.31 113.56 1smg h LEU 58 Ca -0.04 -0.00 0.10 0.00 -0.00 0.00 0.00 57.88 57.94 1smg h LEU 58 Cb 1.44 0.21 -0.09 0.00 -0.00 0.00 0.00 40.66 42.21 1smg h LEU 58 CO 0.06 -0.45 -0.04 -0.78 -0.00 0.00 0.00 178.44 177.24 1smg h ASP 59 N -1.15 -0.30 -0.43 -0.43 3.58 -1.50 0.25 116.42 116.45 1smg h ASP 59 Ca -0.10 0.13 0.02 0.00 0.42 0.00 0.00 57.03 57.51 1smg h ASP 59 Cb 0.75 0.25 -0.02 0.00 1.72 0.00 0.00 39.33 42.02 1smg h ASP 59 CO 0.16 -0.11 0.29 0.00 -2.88 0.00 0.00 179.24 176.70 1smg h ALA 60 N 1.47 1.78 -0.50 -0.78 0.00 -1.59 -1.51 119.26 118.13 1smg h ALA 60 Ca 0.25 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 55.09 1smg h ALA 60 Cb 0.39 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 1smg h ALA 60 CO -0.45 0.17 0.11 0.82 0.00 0.00 0.00 179.25 179.90 1smg h ILE 61 N 0.50 1.24 -0.16 0.00 2.04 0.11 -1.62 117.51 119.63 1smg h ILE 61 Ca 0.17 -0.88 -0.01 0.00 1.00 0.00 0.00 64.86 65.15 1smg h ILE 61 Cb 0.06 0.85 -0.01 0.00 -0.74 0.00 0.00 36.82 36.99 1smg h ILE 61 CO -0.04 0.31 0.06 0.40 0.00 0.00 0.00 178.15 178.89 1smg h ILE 62 N 0.69 1.16 0.00 -0.67 2.04 -0.30 0.16 117.51 120.60 1smg h ILE 62 Ca 0.16 -0.48 0.00 0.00 1.00 0.00 0.00 64.86 65.54 1smg h ILE 62 Cb 0.35 1.18 0.00 0.00 -0.74 0.00 0.00 36.82 37.61 1smg h ILE 62 CO 0.00 0.15 0.00 1.21 0.00 0.00 0.00 178.15 179.51 1smg n GLU 63 N -4.86 0.05 -0.00 2.37 0.00 -0.79 -1.53 120.64 115.88 1smg n GLU 63 Ca -0.05 0.37 0.08 0.00 0.00 0.00 0.00 57.16 57.57 1smg n GLU 63 Cb 0.12 -1.62 -0.12 0.00 0.00 0.00 0.00 31.44 29.82 1smg n GLU 63 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.13 177.52 1smg n GLU 64 N -1.72 0.92 -0.02 5.31 4.71 -0.62 -4.41 120.64 124.80 1smg n GLU 64 Ca 0.02 -0.09 -0.01 0.00 -0.01 0.00 0.00 57.16 57.07 1smg n GLU 64 Cb 0.14 -1.36 -0.13 0.00 -1.01 0.00 0.00 31.44 29.08 1smg n GLU 64 CO 0.00 0.00 0.00 0.28 0.09 0.00 0.00 177.13 177.50 1smg n VAL 65 N -1.81 0.95 -1.92 2.62 0.31 0.48 -4.47 118.33 114.50 1smg n VAL 65 Ca -0.01 -0.70 -0.41 0.00 -0.01 0.00 0.00 64.34 63.22 1smg n VAL 65 Cb 0.37 -0.45 -0.01 0.00 -0.91 0.00 0.00 33.84 32.84 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 -2.68 7.14 0.29 4.52 8.00 -0.58 -4.64 116.55 128.60 1smg n ASP 66 Ca -0.16 -3.00 0.17 0.00 0.71 0.00 0.00 54.79 52.52 1smg n ASP 66 Cb 0.88 -1.45 0.80 0.00 -0.02 0.00 0.00 41.12 41.32 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 5.07 0.00 0.00 -1.24 4.11 -1.86 -1.61 114.58 119.05 1smg h GLU 67 Ca 0.65 0.00 0.00 0.00 0.07 0.00 0.00 59.36 60.08 1smg h GLU 67 Cb 0.40 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.65 1smg h GLU 67 CO 1.61 0.04 -0.50 -0.40 0.07 0.00 0.00 179.01 179.83 1smg n ASP 68 N -3.20 0.72 -2.12 3.06 5.75 -1.26 -4.93 116.55 114.57 1smg n ASP 68 Ca -0.01 0.21 -0.18 0.00 -0.01 0.00 0.00 54.79 54.80 1smg n ASP 68 Cb 0.25 -0.03 0.00 0.00 -1.03 0.00 0.00 41.12 40.31 1smg n ASP 68 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1smg n GLY 69 N 1.33 -0.35 0.10 6.12 0.00 -0.61 -4.88 105.19 106.92 1smg n GLY 69 Ca 0.04 -0.12 -0.10 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.26 0.24 0.00 1.61 4.64 -1.92 -3.47 113.55 114.40 1smg h SER 70 Ca -0.42 -0.23 0.00 0.00 -0.47 0.00 0.00 61.79 60.67 1smg h SER 70 Cb 1.31 -0.08 0.00 0.00 -0.31 0.00 0.00 62.40 63.32 1smg h SER 70 CO 0.49 1.10 0.00 0.61 -0.87 0.00 0.00 176.83 178.16 1smg n GLY 71 N 1.17 1.02 3.23 -0.77 0.00 -1.26 -5.08 105.19 103.50 1smg n GLY 71 Ca -0.04 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.89 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 0.13 -0.01 2.61 -4.23 -1.26 -4.77 115.64 106.10 1smg s THR 72 Ca 0.00 -1.24 0.03 0.00 -1.18 0.00 0.00 61.69 59.30 1smg s THR 72 Cb 0.00 -1.46 -0.03 0.00 1.34 0.00 0.00 72.50 72.35 1smg s THR 72 CO 0.00 -0.57 -0.08 -0.63 -0.54 0.00 0.00 174.62 172.80 1smg s ILE 73 N -3.89 3.60 0.22 2.99 -1.09 -0.68 -4.94 121.20 117.41 1smg s ILE 73 Ca 0.08 -0.73 0.10 0.00 -2.23 0.00 0.00 60.65 57.87 1smg s ILE 73 Cb 0.05 -2.54 -0.04 0.00 -1.58 0.00 0.00 42.46 38.34 1smg s ILE 73 CO -0.08 0.44 -0.15 -1.81 -1.23 0.00 0.00 174.94 172.11 1smg s ASP 74 N -1.27 3.90 0.53 3.58 1.11 -1.26 -0.74 116.67 122.52 1smg s ASP 74 Ca 0.16 -0.77 0.43 0.00 0.18 0.00 0.00 52.55 52.55 1smg s ASP 74 Cb -0.11 -0.51 1.63 0.00 1.07 0.00 0.00 42.92 45.01 1smg s ASP 74 CO 0.06 0.08 1.64 0.15 1.18 0.00 0.00 175.17 178.29 1smg h PHE 75 N 2.74 0.10 -0.10 4.23 3.57 -1.99 0.66 116.94 126.15 1smg h PHE 75 Ca -0.45 0.00 -0.09 0.00 3.53 0.00 0.00 57.97 60.96 1smg h PHE 75 Cb 1.22 -0.02 0.00 0.00 2.79 0.00 0.00 35.95 39.94 1smg h PHE 75 CO 0.70 -0.03 -0.31 0.93 -2.23 0.00 0.00 178.31 177.37 1smg h GLU 76 N 0.02 0.38 0.00 1.11 5.08 -1.93 -3.08 114.58 116.16 1smg h GLU 76 Ca 0.82 -0.28 -0.00 0.00 -1.00 0.00 0.00 59.36 58.90 1smg h GLU 76 Cb 3.16 0.05 -0.00 0.00 0.50 0.00 0.00 28.75 32.46 1smg h GLU 76 CO -0.08 0.90 -0.02 0.93 -1.00 0.00 0.00 179.01 179.74 1smg h GLU 77 N -0.08 0.00 -0.10 2.33 5.08 -0.12 -3.01 114.58 118.69 1smg h GLU 77 Ca -0.01 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.32 1smg h GLU 77 Cb 0.93 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.18 1smg h GLU 77 CO 0.07 0.02 -0.04 0.35 -1.00 0.00 0.00 179.01 178.41 1smg h PHE 78 N 0.00 0.22 -0.70 4.33 3.04 -1.04 -2.58 116.94 120.22 1smg h PHE 78 Ca -0.00 -0.05 0.19 0.00 3.98 0.00 0.00 57.97 62.09 1smg h PHE 78 Cb 0.50 -0.05 -0.03 0.00 2.56 0.00 0.00 35.95 38.92 1smg h PHE 78 CO 0.00 0.54 0.50 -0.07 -2.02 0.00 0.00 178.31 177.25 1smg h LEU 79 N -0.15 0.09 -0.55 0.59 3.38 -1.48 0.28 115.31 117.46 1smg h LEU 79 Ca 0.02 0.01 -0.15 0.00 0.09 0.00 0.00 57.88 57.85 1smg h LEU 79 Cb 0.47 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.20 1smg h LEU 79 CO 0.01 0.04 -0.46 0.58 0.09 0.00 0.00 178.44 178.71 1smg h VAL 80 N 0.09 1.30 -0.64 1.22 2.07 -1.52 -2.89 116.25 115.88 1smg h VAL 80 Ca 0.34 -1.65 -0.01 0.00 0.82 0.00 0.00 66.70 66.20 1smg h VAL 80 Cb 1.21 1.60 -0.03 0.00 -1.52 0.00 0.00 31.29 32.55 1smg h VAL 80 CO -0.04 0.52 0.38 0.24 0.02 0.00 0.00 177.57 178.70 1smg h MET 81 N 0.52 0.87 0.34 1.57 2.86 -0.16 0.42 114.93 121.35 1smg h MET 81 Ca 0.03 -0.08 -0.02 0.00 -2.06 0.00 0.00 59.70 57.58 1smg h MET 81 Cb 0.99 -0.18 0.00 0.00 0.06 0.00 0.00 31.60 32.47 1smg h MET 81 CO 0.09 0.62 -0.17 0.52 1.06 0.00 0.00 176.91 179.04 1smg h MET 82 N 0.89 -0.44 0.00 1.72 2.07 -1.29 -2.94 114.93 114.93 1smg h MET 82 Ca 0.23 0.03 0.00 0.00 -2.07 0.00 0.00 59.70 57.89 1smg h MET 82 Cb -0.02 0.10 0.00 0.00 -1.87 0.00 0.00 31.60 29.81 1smg h MET 82 CO -0.04 -0.30 0.00 0.28 1.07 0.00 0.00 176.91 177.92 1smg n VAL 83 N -3.74 1.51 -0.02 -2.22 0.31 -1.11 0.56 118.33 113.62 1smg n VAL 83 Ca -0.06 0.40 -0.04 0.00 -0.01 0.00 0.00 64.34 64.63 1smg n VAL 83 Cb 0.18 -1.30 0.19 0.00 -0.91 0.00 0.00 33.84 32.00 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 0.56 0.00 5.55 2.43 0.04 -3.34 114.38 119.62 1smg h ARG 84 Ca 0.00 -0.20 -0.03 0.00 -0.81 0.00 0.00 59.98 58.94 1smg h ARG 84 Cb 0.11 -0.04 -0.06 0.00 -0.42 0.00 0.00 29.97 29.57 1smg h ARG 84 CO 0.00 0.73 -0.48 0.00 -1.51 0.00 0.00 179.97 178.72 1smg n GLN 85 N -4.14 0.00 0.01 0.20 -0.00 -0.84 -4.23 117.38 108.38 1smg n GLN 85 Ca 0.00 -0.96 0.06 0.00 -0.00 0.00 0.00 57.00 56.11 1smg n GLN 85 Cb 0.39 -0.31 0.46 0.00 -0.00 0.00 0.00 30.24 30.78 1smg n GLN 85 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 177.06 177.58 1smg h MET 86 N 0.13 0.45 0.00 2.61 2.86 -0.01 -3.39 114.93 117.58 1smg h MET 86 Ca -0.05 -0.03 0.00 0.00 -2.06 0.00 0.00 59.70 57.56 1smg h MET 86 Cb 1.40 -0.10 0.00 0.00 0.06 0.00 0.00 31.60 32.95 1smg h MET 86 CO 0.00 0.30 0.00 0.36 1.06 0.00 0.00 176.91 178.63 1smg n LYS 87 N -4.48 0.00 0.09 1.72 0.00 -1.26 -5.07 118.16 109.16 1smg n LYS 87 Ca 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.35 1smg n LYS 87 Cb 0.13 0.00 0.00 0.00 -0.00 0.00 0.00 35.03 35.16 1smg n LYS 87 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.40 177.79 1smg n GLU 88 N 0.00 0.00 -3.60 -1.58 -0.58 -1.26 -5.11 120.64 108.51 1smg n GLU 88 Ca 0.00 0.00 -0.02 0.00 -0.42 0.00 0.00 57.16 56.72 1smg n GLU 88 Cb 0.00 -0.23 -0.05 0.00 -0.57 0.00 0.00 31.44 30.59 1smg n GLU 88 CO 0.00 0.00 0.00 0.34 -0.48 0.00 0.00 177.13 176.99 1smg s ASP 89 N -5.41 -0.94 0.00 1.62 2.15 -1.26 -4.91 116.67 107.93 1smg s ASP 89 Ca 0.00 1.34 0.00 0.00 0.43 0.00 0.00 52.55 54.32 1smg s ASP 89 Cb 0.00 1.89 0.00 0.00 -0.30 0.00 0.00 42.92 44.51 1smg s ASP 89 CO 0.00 -0.19 0.00 0.00 -0.17 0.00 0.00 175.17 174.81