#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smg s SER 2 N 0.00 7.21 -1.35 0.00 0.15 -1.26 -3.67 113.70 114.78 1smg s SER 2 Ca 0.00 2.14 -0.22 0.00 0.70 0.00 0.00 55.95 58.58 1smg s SER 2 Cb 0.00 -2.61 0.03 0.00 -1.71 0.00 0.00 66.02 61.73 1smg s SER 2 CO 0.00 -0.26 0.42 1.15 1.20 0.00 0.00 173.24 175.74 1smg n MET 3 N 2.34 -0.50 -1.12 5.44 3.85 -1.26 -4.78 117.12 121.09 1smg n MET 3 Ca 0.03 0.07 -0.37 0.00 -1.00 0.00 0.00 57.70 56.44 1smg n MET 3 Cb 0.46 -2.90 0.05 0.00 -1.05 0.00 0.00 33.22 29.77 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 -4.90 0.47 -0.05 3.17 -2.24 -1.24 -4.54 114.28 104.94 1smg n THR 4 Ca -0.20 -0.44 0.21 0.00 -2.27 0.00 0.00 64.05 61.35 1smg n THR 4 Cb 0.62 -0.25 0.67 0.00 -2.10 0.00 0.00 70.33 69.26 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 -0.60 0.06 -0.84 3.42 5.19 -1.95 0.10 116.42 121.80 1smg h ASP 5 Ca -0.43 0.00 0.08 0.00 -0.62 0.00 0.00 57.03 56.06 1smg h ASP 5 Cb 1.35 -0.01 -0.07 0.00 0.18 0.00 0.00 39.33 40.79 1smg h ASP 5 CO 0.35 0.03 0.50 1.56 -3.12 0.00 0.00 179.24 178.56 1smg h GLN 6 N 0.06 0.85 0.00 3.56 1.08 -2.00 0.11 115.11 118.77 1smg h GLN 6 Ca 0.30 -0.05 0.00 0.00 -1.45 0.00 0.00 58.65 57.45 1smg h GLN 6 Cb 1.10 -0.19 0.00 0.00 -0.05 0.00 0.00 27.48 28.33 1smg h GLN 6 CO -0.02 0.56 0.00 1.96 -0.95 0.00 0.00 178.83 180.38 1smg h GLN 7 N 0.87 0.00 -0.25 1.46 4.20 -1.26 -2.35 115.11 117.79 1smg h GLN 7 Ca 0.39 0.00 -0.15 0.00 0.06 0.00 0.00 58.65 58.96 1smg h GLN 7 Cb 0.29 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.07 1smg h GLN 7 CO -0.22 0.00 -0.42 0.00 -0.67 0.00 0.00 178.83 177.53 1smg h ALA 8 N 2.11 0.38 0.00 3.87 0.00 -0.46 -2.53 119.26 122.63 1smg h ALA 8 Ca 0.00 -0.46 -0.18 0.00 0.00 0.00 0.00 54.91 54.27 1smg h ALA 8 Cb 0.84 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.53 1smg h ALA 8 CO 0.00 0.50 -0.99 0.93 0.00 0.00 0.00 179.25 179.69 1smg h GLU 9 N 0.44 0.00 0.71 0.00 5.08 -1.39 -2.70 114.58 116.72 1smg h GLU 9 Ca 0.02 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.34 1smg h GLU 9 Cb 1.02 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.27 1smg h GLU 9 CO 0.09 0.64 -0.34 0.00 -1.00 0.00 0.00 179.01 178.40 1smg h ALA 10 N 1.25 -0.95 0.00 3.43 0.00 -1.41 -1.41 119.26 120.17 1smg h ALA 10 Ca -0.07 -0.22 -0.00 0.00 0.00 0.00 0.00 54.91 54.62 1smg h ALA 10 Cb 1.64 0.37 -0.00 0.00 0.00 0.00 0.00 17.79 19.79 1smg h ALA 10 CO 0.09 -0.91 -0.02 0.00 0.00 0.00 0.00 179.25 178.41 1smg h ARG 11 N -1.21 0.00 -0.01 0.00 3.08 -1.60 -2.05 114.38 112.60 1smg h ARG 11 Ca -0.10 0.00 -0.15 0.00 0.07 0.00 0.00 59.98 59.80 1smg h ARG 11 Cb 0.75 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.78 1smg h ARG 11 CO 0.16 0.02 -0.71 0.00 -1.07 0.00 0.00 179.97 178.37 1smg h ALA 12 N 1.98 0.81 0.00 0.04 0.00 -1.28 -3.16 119.26 117.65 1smg h ALA 12 Ca -0.00 -0.63 -0.19 0.00 0.00 0.00 0.00 54.91 54.09 1smg h ALA 12 Cb 0.44 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.09 1smg h ALA 12 CO 0.00 0.86 -1.31 0.35 0.00 0.00 0.00 179.25 179.15 1smg h PHE 13 N 0.03 0.00 -3.24 0.00 3.57 -0.74 -3.46 116.94 113.11 1smg h PHE 13 Ca -0.01 0.00 -0.57 0.00 3.53 0.00 0.00 57.97 60.92 1smg h PHE 13 Cb 1.25 0.00 -0.04 0.00 2.79 0.00 0.00 35.95 39.95 1smg h PHE 13 CO 0.01 0.70 -0.09 -0.51 -2.23 0.00 0.00 178.31 176.19 1smg s LEU 14 N -6.04 4.42 0.37 0.59 1.43 -0.82 -5.07 118.68 113.56 1smg s LEU 14 Ca -0.02 1.11 -0.04 0.00 -1.03 0.00 0.00 54.13 54.15 1smg s LEU 14 Cb 0.08 -3.03 -0.04 0.00 0.03 0.00 0.00 46.19 43.23 1smg s LEU 14 CO 0.81 0.20 0.63 -0.94 0.23 0.00 0.00 176.35 177.28 1smg s SER 15 N -1.42 6.37 0.52 2.29 1.04 -1.26 -4.83 113.70 116.41 1smg s SER 15 Ca 0.32 0.74 0.17 0.00 0.48 0.00 0.00 55.95 57.67 1smg s SER 15 Cb -0.17 -2.16 1.30 0.00 0.10 0.00 0.00 66.02 65.09 1smg s SER 15 CO 0.18 -0.34 2.15 -0.33 0.98 0.00 0.00 173.24 175.88 1smg h GLU 16 N 1.02 0.00 0.00 4.02 4.39 -1.98 -0.20 114.58 121.84 1smg h GLU 16 Ca -0.48 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.16 1smg h GLU 16 Cb 1.20 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.84 1smg h GLU 16 CO 0.63 0.00 -0.28 1.49 -1.16 0.00 0.00 179.01 179.69 1smg h GLU 17 N 0.00 0.00 0.00 2.33 4.22 -2.00 -2.41 114.58 116.72 1smg h GLU 17 Ca 0.01 0.00 -0.01 0.00 0.08 0.00 0.00 59.36 59.44 1smg h GLU 17 Cb 0.03 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.28 1smg h GLU 17 CO -0.00 0.28 -0.43 0.52 -2.18 0.00 0.00 179.01 177.21 1smg h MET 18 N 0.00 0.00 -0.89 1.92 2.86 -1.45 -3.33 114.93 114.04 1smg h MET 18 Ca -0.00 0.00 0.26 0.00 -2.06 0.00 0.00 59.70 57.89 1smg h MET 18 Cb 0.55 0.00 -0.04 0.00 0.06 0.00 0.00 31.60 32.18 1smg h MET 18 CO 0.04 0.06 0.87 0.82 1.06 0.00 0.00 176.91 179.76 1smg h ILE 19 N -1.00 0.21 -0.13 -1.22 2.04 -1.36 0.39 117.51 116.44 1smg h ILE 19 Ca -0.02 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 65.82 1smg h ILE 19 Cb 0.44 0.32 -0.00 0.00 -0.74 0.00 0.00 36.82 36.84 1smg h ILE 19 CO -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 178.15 178.12 1smg h ALA 20 N 1.09 0.17 -0.30 1.87 0.00 -1.55 -1.98 119.26 118.55 1smg h ALA 20 Ca 0.42 -0.22 -0.08 0.00 0.00 0.00 0.00 54.91 55.03 1smg h ALA 20 Cb 2.16 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 19.89 1smg h ALA 20 CO -0.00 -0.10 -0.15 0.93 0.00 0.00 0.00 179.25 179.93 1smg h GLU 21 N -0.07 0.53 0.00 0.00 5.08 -0.35 -2.30 114.58 117.47 1smg h GLU 21 Ca 0.03 -0.16 -0.06 0.00 -1.00 0.00 0.00 59.36 58.16 1smg h GLU 21 Cb 0.43 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.62 1smg h GLU 21 CO 0.01 0.67 -0.30 0.74 -1.00 0.00 0.00 179.01 179.12 1smg h PHE 22 N 0.48 0.00 0.00 4.33 -1.00 -1.23 -1.65 116.94 117.87 1smg h PHE 22 Ca 0.09 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.87 1smg h PHE 22 Cb 0.54 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.10 1smg h PHE 22 CO 0.02 0.30 0.00 1.17 -1.61 0.00 0.00 178.31 178.19 1smg n LYS 23 N -4.16 0.09 0.07 1.51 0.00 -0.76 -1.19 118.16 113.72 1smg n LYS 23 Ca -0.02 0.53 -0.04 0.00 0.00 0.00 0.00 58.31 58.78 1smg n LYS 23 Cb 0.35 -1.76 -0.08 0.00 0.00 0.00 0.00 35.03 33.55 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 2.09 0.55 0.05 3.14 0.00 -1.39 -2.77 119.26 120.93 1smg h ALA 24 Ca 0.00 -0.86 -0.00 0.00 0.00 0.00 0.00 54.91 54.05 1smg h ALA 24 Cb 0.08 0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.89 1smg h ALA 24 CO 0.00 1.08 -0.02 0.00 0.00 0.00 0.00 179.25 180.30 1smg h ALA 25 N 1.20 -0.07 -0.59 0.00 0.00 -1.27 -3.14 119.26 115.39 1smg h ALA 25 Ca -0.07 -0.24 0.02 0.00 0.00 0.00 0.00 54.91 54.62 1smg h ALA 25 Cb 1.67 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 19.45 1smg h ALA 25 CO 0.09 -0.08 0.37 0.35 0.00 0.00 0.00 179.25 179.98 1smg h PHE 26 N -0.97 0.70 -0.27 0.00 3.04 -1.69 -0.24 116.94 117.52 1smg h PHE 26 Ca -0.01 0.02 0.08 0.00 3.98 0.00 0.00 57.97 62.04 1smg h PHE 26 Cb 0.49 -0.23 -0.01 0.00 2.56 0.00 0.00 35.95 38.76 1smg h PHE 26 CO 0.12 0.42 0.30 0.22 -2.02 0.00 0.00 178.31 177.35 1smg h ASP 27 N 0.75 0.00 0.62 0.41 1.82 -1.61 0.19 116.42 118.60 1smg h ASP 27 Ca 0.23 0.00 -0.24 0.00 -0.39 0.00 0.00 57.03 56.63 1smg h ASP 27 Cb -0.03 0.00 -0.00 0.00 0.68 0.00 0.00 39.33 39.98 1smg h ASP 27 CO -0.08 0.00 -1.08 -0.03 -1.61 0.00 0.00 179.24 176.45 1smg h MET 28 N 0.00 0.24 -0.02 0.28 4.05 -0.99 -3.07 114.93 115.41 1smg h MET 28 Ca 0.13 -0.34 0.00 0.00 -0.28 0.00 0.00 59.70 59.20 1smg h MET 28 Cb 0.73 0.12 0.00 0.00 -0.80 0.00 0.00 31.60 31.64 1smg h MET 28 CO -0.00 1.11 0.00 1.19 0.23 0.00 0.00 176.91 179.44 1smg n PHE 29 N -3.57 0.03 -2.51 1.39 3.01 0.63 -3.79 117.46 112.65 1smg n PHE 29 Ca -0.06 -0.02 -0.28 0.00 1.01 0.00 0.00 57.45 58.10 1smg n PHE 29 Cb 0.93 0.00 -0.00 0.00 -0.01 0.00 0.00 39.48 40.40 1smg n PHE 29 CO 0.00 0.00 0.00 -3.47 1.01 0.00 0.00 176.76 174.30 1smg n ASP 30 N -0.55 4.90 0.25 4.37 -0.08 -0.99 -4.61 116.55 119.85 1smg n ASP 30 Ca 0.08 -3.72 0.14 0.00 -1.51 0.00 0.00 54.79 49.78 1smg n ASP 30 Cb 0.06 -0.52 0.57 0.00 2.34 0.00 0.00 41.12 43.57 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1smg h ALA 31 N 2.68 1.02 0.00 -1.67 0.00 -1.77 -2.66 119.26 116.87 1smg h ALA 31 Ca 0.30 -0.09 -0.09 0.00 0.00 0.00 0.00 54.91 55.03 1smg h ALA 31 Cb 0.79 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.56 1smg h ALA 31 CO 0.89 0.12 -0.42 -0.44 0.00 0.00 0.00 179.25 179.40 1smg h ASP 32 N 0.00 0.00 0.00 0.00 5.19 -1.93 -3.47 116.42 116.21 1smg h ASP 32 Ca -0.00 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.41 1smg h ASP 32 Cb 0.62 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.13 1smg h ASP 32 CO 0.01 0.42 0.00 0.61 -3.12 0.00 0.00 179.24 177.16 1smg n GLY 33 N 0.05 0.98 0.09 2.75 0.00 -1.00 -4.96 105.19 103.10 1smg n GLY 33 Ca -0.01 -0.54 0.11 0.00 0.00 0.00 0.00 46.02 45.58 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 -1.26 -0.95 2.24 -0.02 0.00 -1.26 -4.93 105.19 99.01 1smg n GLY 34 Ca 0.00 -0.47 -0.06 0.00 0.00 0.00 0.00 46.02 45.49 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 1.47 0.85 3.63 -0.02 0.00 -1.26 -4.97 105.19 104.88 1smg n GLY 35 Ca 0.06 -0.58 -0.12 0.00 0.00 0.00 0.00 46.02 45.38 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 -2.76 -0.60 -0.14 1.61 1.47 -1.26 -4.28 116.67 110.71 1smg s ASP 36 Ca 0.00 1.17 -0.01 0.00 1.18 0.00 0.00 52.55 54.88 1smg s ASP 36 Cb 0.00 1.18 -0.02 0.00 -0.34 0.00 0.00 42.92 43.74 1smg s ASP 36 CO 0.00 -0.20 -0.10 0.27 0.68 0.00 0.00 175.17 175.82 1smg s ILE 37 N 0.31 3.34 0.29 2.11 -4.36 -0.25 -4.82 121.20 117.82 1smg s ILE 37 Ca 0.02 -0.56 -0.27 0.00 -0.26 0.00 0.00 60.65 59.58 1smg s ILE 37 Cb -0.05 -2.43 -0.15 0.00 1.25 0.00 0.00 42.46 41.08 1smg s ILE 37 CO -0.03 0.51 0.73 -1.20 0.24 0.00 0.00 174.94 175.20 1smg n SER 38 N 3.55 -0.07 0.22 4.36 7.64 -1.26 -2.78 113.62 125.28 1smg n SER 38 Ca -0.18 1.10 0.15 0.00 1.01 0.00 0.00 58.87 60.95 1smg n SER 38 Cb 0.53 -1.14 0.81 0.00 -1.01 0.00 0.00 64.21 63.40 1smg n SER 38 CO 0.00 0.00 0.00 0.71 -3.01 0.00 0.00 175.04 172.74 1smg h THR 39 N 1.38 0.00 -0.78 0.44 1.35 -1.92 -0.88 112.91 112.50 1smg h THR 39 Ca -0.36 -0.02 -0.01 0.00 -0.55 0.00 0.00 66.41 65.47 1smg h THR 39 Cb 1.39 0.69 -0.04 0.00 -1.73 0.00 0.00 68.15 68.46 1smg h THR 39 CO 0.57 0.00 0.45 0.11 -0.25 0.00 0.00 175.52 176.41 1smg h LYS 40 N 0.00 1.07 -0.01 4.72 1.57 -1.94 -0.57 116.57 121.41 1smg h LYS 40 Ca 0.00 -0.10 0.00 0.00 -1.87 0.00 0.00 60.65 58.68 1smg h LYS 40 Cb 0.02 -0.22 0.00 0.00 0.08 0.00 0.00 32.23 32.11 1smg h LYS 40 CO 0.00 0.76 -0.20 0.00 -0.57 0.00 0.00 179.45 179.44 1smg n ALA 41 N -2.42 2.97 -0.01 3.86 0.00 -0.35 -4.06 120.51 120.50 1smg n ALA 41 Ca 0.08 -0.39 -0.11 0.00 0.00 0.00 0.00 53.44 53.02 1smg n ALA 41 Cb 0.08 -1.17 -0.06 0.00 0.00 0.00 0.00 19.45 18.30 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 1.24 0.12 -2.74 0.00 -0.00 -0.95 -0.75 115.31 112.24 1smg h LEU 42 Ca 0.00 -0.12 -0.00 0.00 -0.00 0.00 0.00 57.88 57.76 1smg h LEU 42 Cb 0.48 -0.03 -0.00 0.00 -0.00 0.00 0.00 40.66 41.11 1smg h LEU 42 CO 0.00 0.21 -0.01 1.23 -0.00 0.00 0.00 178.44 179.87 1smg h GLY 43 N 0.02 0.00 1.87 0.83 0.00 -1.70 0.29 103.07 104.38 1smg h GLY 43 Ca 0.03 0.00 -0.17 0.00 0.00 0.00 0.00 47.33 47.19 1smg h GLY 43 CO -0.00 0.00 -0.77 -0.84 0.00 0.00 0.00 176.54 174.93 1smg h THR 44 N 0.00 1.49 -0.29 4.70 2.02 -1.36 -3.19 112.91 116.29 1smg h THR 44 Ca -0.00 -2.47 -0.13 0.00 0.77 0.00 0.00 66.41 64.58 1smg h THR 44 Cb 0.04 2.34 -0.00 0.00 -1.74 0.00 0.00 68.15 68.78 1smg h THR 44 CO 0.00 0.71 -0.35 0.58 0.37 0.00 0.00 175.52 176.84 1smg h VAL 45 N 0.08 1.30 -0.43 3.16 2.07 -0.34 -2.92 116.25 119.16 1smg h VAL 45 Ca -0.02 -1.53 0.07 0.00 0.82 0.00 0.00 66.70 66.04 1smg h VAL 45 Cb 1.35 1.60 -0.09 0.00 -1.52 0.00 0.00 31.29 32.63 1smg h VAL 45 CO 0.11 0.49 -0.43 0.24 0.02 0.00 0.00 177.57 178.00 1smg h MET 46 N 0.50 -0.30 -0.95 1.57 2.86 -1.48 0.22 114.93 117.34 1smg h MET 46 Ca 0.04 0.02 0.05 0.00 -2.06 0.00 0.00 59.70 57.75 1smg h MET 46 Cb 0.93 0.07 -0.06 0.00 0.06 0.00 0.00 31.60 32.60 1smg h MET 46 CO 0.08 -0.20 0.62 0.00 1.06 0.00 0.00 176.91 178.47 1smg h ARG 47 N -0.31 1.11 -0.56 1.72 3.08 -1.35 0.22 114.38 118.29 1smg h ARG 47 Ca 0.14 -0.07 0.09 0.00 0.07 0.00 0.00 59.98 60.22 1smg h ARG 47 Cb 0.58 -0.25 -0.07 0.00 0.08 0.00 0.00 29.97 30.31 1smg h ARG 47 CO -0.59 0.73 0.15 0.52 -1.07 0.00 0.00 179.97 179.72 1smg h MET 48 N 1.14 0.30 0.00 0.04 2.86 -0.41 0.11 114.93 118.97 1smg h MET 48 Ca 0.39 -0.02 -0.00 0.00 -2.06 0.00 0.00 59.70 58.01 1smg h MET 48 Cb 0.10 -0.07 -0.00 0.00 0.06 0.00 0.00 31.60 31.69 1smg h MET 48 CO -0.14 0.20 -0.01 -0.07 1.06 0.00 0.00 176.91 177.95 1smg h LEU 49 N 0.31 0.00 0.00 1.22 3.38 -0.49 -3.46 115.31 116.26 1smg h LEU 49 Ca 0.28 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.25 1smg h LEU 49 Cb 0.38 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.13 1smg h LEU 49 CO -0.33 0.01 0.00 0.61 0.09 0.00 0.00 178.44 178.82 1smg n GLY 50 N 0.75 1.95 3.72 0.83 0.00 0.38 -5.09 105.19 107.74 1smg n GLY 50 Ca 0.03 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.63 1smg n GLY 50 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1smg s GLN 51 N 0.00 4.18 -0.48 1.61 1.11 0.62 -4.80 119.66 121.91 1smg s GLN 51 Ca 0.00 2.46 0.07 0.00 0.01 0.00 0.00 55.36 57.90 1smg s GLN 51 Cb 0.00 -3.12 0.25 0.00 -1.01 0.00 0.00 33.01 29.13 1smg s GLN 51 CO 0.00 -0.66 0.61 -1.71 0.01 0.00 0.00 175.29 173.54 1smg n ASN 52 N 3.95 1.50 -4.86 5.90 4.05 -1.26 -1.71 115.26 122.83 1smg n ASN 52 Ca 0.15 -2.98 -0.29 0.00 0.45 0.00 0.00 54.58 51.91 1smg n ASN 52 Cb 0.37 -0.65 0.10 0.00 1.23 0.00 0.00 39.78 40.83 1smg n ASN 52 CO 0.00 0.00 0.00 -2.16 -3.05 0.00 0.00 177.26 172.05 1smg s PRO 53 N -1.71 1.84 0.17 1.20 0.04 -1.26 -5.01 135.00 130.27 1smg s PRO 53 Ca 0.37 0.24 -0.30 0.00 0.04 0.00 0.00 61.00 61.35 1smg s PRO 53 Cb 0.17 -1.92 -0.07 0.00 0.04 0.00 0.00 34.50 32.71 1smg s PRO 53 CO -0.08 -1.71 1.10 -0.08 0.04 0.00 0.00 177.00 176.27 1smg s THR 54 N -3.44 3.90 0.55 1.26 -1.32 -1.26 -4.89 115.64 110.44 1smg s THR 54 Ca 0.62 1.63 0.28 0.00 -1.21 0.00 0.00 61.69 63.01 1smg s THR 54 Cb -0.12 -4.04 0.42 0.00 -1.51 0.00 0.00 72.50 67.25 1smg s THR 54 CO 0.51 0.27 1.95 0.50 -2.21 0.00 0.00 174.62 175.64 1smg h LYS 55 N 5.17 0.00 0.44 7.08 3.11 -1.99 -1.45 116.57 128.93 1smg h LYS 55 Ca -0.44 0.00 -0.02 0.00 -2.81 0.00 0.00 60.65 57.38 1smg h LYS 55 Cb 1.21 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 32.45 1smg h LYS 55 CO 0.73 0.00 -0.21 0.93 -2.81 0.00 0.00 179.45 178.08 1smg h GLU 56 N 0.00 -0.57 0.00 1.90 4.39 -2.02 -2.47 114.58 115.80 1smg h GLU 56 Ca 0.29 0.04 0.00 0.00 0.34 0.00 0.00 59.36 60.03 1smg h GLU 56 Cb 1.23 0.13 0.00 0.00 -0.10 0.00 0.00 28.75 30.01 1smg h GLU 56 CO -0.00 -0.27 0.00 1.49 -1.16 0.00 0.00 179.01 179.07 1smg h GLU 57 N -0.89 0.00 0.51 2.33 4.57 -1.69 -2.74 114.58 116.67 1smg h GLU 57 Ca -0.06 0.00 -0.03 0.00 -1.18 0.00 0.00 59.36 58.09 1smg h GLU 57 Cb 0.57 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 29.16 1smg h GLU 57 CO 0.10 0.00 -0.25 1.25 -1.18 0.00 0.00 179.01 178.93 1smg h LEU 58 N 0.00 -0.58 -0.87 1.64 6.46 -0.86 -1.29 115.31 119.81 1smg h LEU 58 Ca 0.00 -0.02 0.22 0.00 -0.12 0.00 0.00 57.88 57.96 1smg h LEU 58 Cb 0.03 0.15 -0.15 0.00 -0.73 0.00 0.00 40.66 39.96 1smg h LEU 58 CO 0.00 -0.17 0.09 -0.78 -0.62 0.00 0.00 178.44 176.96 1smg h ASP 59 N -1.13 -0.27 -0.74 1.25 3.58 -1.16 0.78 116.42 118.73 1smg h ASP 59 Ca -0.07 0.22 -0.06 0.00 0.42 0.00 0.00 57.03 57.54 1smg h ASP 59 Cb 0.57 0.36 -0.03 0.00 1.72 0.00 0.00 39.33 41.95 1smg h ASP 59 CO 0.12 -0.22 0.22 0.00 -2.88 0.00 0.00 179.24 176.47 1smg h ALA 60 N 1.81 0.98 0.45 -0.78 0.00 -1.52 -2.79 119.26 117.40 1smg h ALA 60 Ca 0.52 -0.23 -0.02 0.00 0.00 0.00 0.00 54.91 55.17 1smg h ALA 60 Cb 1.01 -0.29 -0.00 0.00 0.00 0.00 0.00 17.79 18.51 1smg h ALA 60 CO -0.74 0.67 -0.27 0.82 0.00 0.00 0.00 179.25 179.74 1smg h ILE 61 N 1.12 0.00 -1.47 0.00 2.04 0.18 -1.78 117.51 117.59 1smg h ILE 61 Ca 0.24 0.00 0.45 0.00 1.00 0.00 0.00 64.86 66.55 1smg h ILE 61 Cb 0.33 0.00 -0.10 0.00 -0.74 0.00 0.00 36.82 36.31 1smg h ILE 61 CO -0.00 0.00 1.01 0.40 0.00 0.00 0.00 178.15 179.56 1smg h ILE 62 N -0.67 0.17 0.10 -0.67 2.04 -1.20 0.35 117.51 117.62 1smg h ILE 62 Ca -0.06 -0.02 -0.00 0.00 1.00 0.00 0.00 64.86 65.77 1smg h ILE 62 Cb 0.53 0.09 0.00 0.00 -0.74 0.00 0.00 36.82 36.71 1smg h ILE 62 CO 0.06 0.01 -0.05 -0.33 0.00 0.00 0.00 178.15 177.85 1smg h GLU 63 N 0.07 -0.12 0.00 2.37 5.08 -1.07 -1.71 114.58 119.20 1smg h GLU 63 Ca 0.80 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 59.16 1smg h GLU 63 Cb 2.81 0.03 0.00 0.00 0.50 0.00 0.00 28.75 32.08 1smg h GLU 63 CO -0.22 0.23 0.00 -0.85 -1.00 0.00 0.00 179.01 177.17 1smg n GLU 64 N -4.98 0.14 -0.02 2.33 0.28 0.97 -3.29 120.64 116.07 1smg n GLU 64 Ca -0.08 0.10 -0.22 0.00 -0.16 0.00 0.00 57.16 56.80 1smg n GLU 64 Cb 0.22 -1.50 -0.13 0.00 1.43 0.00 0.00 31.44 31.45 1smg n GLU 64 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 177.13 177.25 1smg h VAL 65 N 0.00 0.86 -2.00 3.84 2.07 -0.59 -3.40 116.25 117.02 1smg h VAL 65 Ca 0.00 -2.32 -0.74 0.00 0.82 0.00 0.00 66.70 64.46 1smg h VAL 65 Cb 0.30 2.51 -0.17 0.00 -1.52 0.00 0.00 31.29 32.41 1smg h VAL 65 CO 0.00 0.67 1.50 -0.67 0.02 0.00 0.00 177.57 179.09 1smg n ASP 66 N -3.91 5.20 0.27 0.57 -0.08 -0.66 -4.76 116.55 113.17 1smg n ASP 66 Ca -0.29 -3.00 0.14 0.00 -1.51 0.00 0.00 54.79 50.12 1smg n ASP 66 Cb 0.89 -1.56 0.74 0.00 2.34 0.00 0.00 41.12 43.53 1smg n ASP 66 CO 0.00 0.00 0.00 -0.33 0.12 0.00 0.00 177.20 176.99 1smg h GLU 67 N 6.88 0.00 0.00 -0.67 4.39 -1.79 -1.55 114.58 121.84 1smg h GLU 67 Ca 0.34 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.04 1smg h GLU 67 Cb 0.83 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.48 1smg h GLU 67 CO 1.32 0.11 -0.73 -0.40 -1.16 0.00 0.00 179.01 178.15 1smg n ASP 68 N -3.48 0.64 -4.05 1.42 5.68 -1.26 -4.95 116.55 110.54 1smg n ASP 68 Ca -0.01 -0.38 -0.31 0.00 -0.50 0.00 0.00 54.79 53.59 1smg n ASP 68 Cb 0.25 0.52 -0.01 0.00 -1.14 0.00 0.00 41.12 40.74 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 1.46 -0.37 0.00 6.12 0.00 -0.59 -4.78 105.19 107.04 1smg n GLY 69 Ca 0.04 0.15 0.09 0.00 0.00 0.00 0.00 46.02 46.31 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 -2.82 0.00 0.00 1.61 3.41 -1.26 -4.83 113.62 109.73 1smg n SER 70 Ca -0.08 0.05 0.00 0.00 -0.26 0.00 0.00 58.87 58.58 1smg n SER 70 Cb 0.57 -0.30 0.00 0.00 -0.26 0.00 0.00 64.21 64.22 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 0.35 3.35 3.04 5.00 0.00 -1.26 -5.01 105.19 110.65 1smg n GLY 71 Ca 0.09 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.03 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 -2.72 0.18 0.23 2.61 -4.23 -1.26 -4.48 115.64 105.96 1smg s THR 72 Ca 0.00 -1.36 0.06 0.00 -1.18 0.00 0.00 61.69 59.21 1smg s THR 72 Cb 0.00 -0.89 -0.03 0.00 1.34 0.00 0.00 72.50 72.92 1smg s THR 72 CO 0.00 -0.74 0.23 -0.63 -0.54 0.00 0.00 174.62 172.94 1smg s ILE 73 N -2.67 4.70 0.35 2.99 1.01 -1.12 -4.93 121.20 121.54 1smg s ILE 73 Ca -0.05 -1.21 0.04 0.00 0.00 0.00 0.00 60.65 59.43 1smg s ILE 73 Cb -0.01 -3.52 -0.06 0.00 0.01 0.00 0.00 42.46 38.88 1smg s ILE 73 CO -0.05 -0.29 0.06 -1.81 0.00 0.00 0.00 174.94 172.85 1smg s ASP 74 N -3.73 2.57 0.34 3.58 1.11 -1.26 -1.09 116.67 118.19 1smg s ASP 74 Ca 0.33 -1.43 0.08 0.00 0.18 0.00 0.00 52.55 51.71 1smg s ASP 74 Cb -0.09 -0.01 0.78 0.00 1.07 0.00 0.00 42.92 44.68 1smg s ASP 74 CO 0.26 -0.65 1.83 0.15 1.18 0.00 0.00 175.17 177.94 1smg h PHE 75 N 2.03 0.92 0.49 4.23 3.57 -1.99 0.25 116.94 126.44 1smg h PHE 75 Ca -0.40 0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.11 1smg h PHE 75 Cb 1.25 -0.28 -0.01 0.00 2.79 0.00 0.00 35.95 39.69 1smg h PHE 75 CO 0.74 0.29 -0.39 0.93 -2.23 0.00 0.00 178.31 177.65 1smg h GLU 76 N 0.73 -0.81 0.00 1.11 4.39 -1.95 -1.35 114.58 116.70 1smg h GLU 76 Ca 0.50 0.06 0.00 0.00 0.34 0.00 0.00 59.36 60.26 1smg h GLU 76 Cb 0.79 0.19 0.00 0.00 -0.10 0.00 0.00 28.75 29.63 1smg h GLU 76 CO -0.26 -0.54 0.00 0.39 -1.16 0.00 0.00 179.01 177.43 1smg n GLU 77 N -4.77 0.03 0.13 2.33 1.02 -0.92 -3.07 120.64 115.40 1smg n GLU 77 Ca -0.10 0.24 -0.13 0.00 -0.02 0.00 0.00 57.16 57.15 1smg n GLU 77 Cb 0.37 -1.50 -0.08 0.00 -0.02 0.00 0.00 31.44 30.21 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 -0.34 -0.94 -0.32 3.04 0.65 -2.97 116.94 116.06 1smg h PHE 78 Ca 0.00 -0.01 0.26 0.00 3.98 0.00 0.00 57.97 62.20 1smg h PHE 78 Cb 0.23 0.11 -0.14 0.00 2.56 0.00 0.00 35.95 38.71 1smg h PHE 78 CO 0.00 0.01 0.44 -0.07 -2.02 0.00 0.00 178.31 176.67 1smg h LEU 79 N -0.75 0.35 0.23 0.59 3.38 -1.41 0.40 115.31 118.10 1smg h LEU 79 Ca -0.04 0.18 0.01 0.00 0.09 0.00 0.00 57.88 58.12 1smg h LEU 79 Cb 0.50 0.16 -0.03 0.00 0.09 0.00 0.00 40.66 41.37 1smg h LEU 79 CO 0.06 -0.07 -0.35 0.58 0.09 0.00 0.00 178.44 178.75 1smg h VAL 80 N 0.35 0.27 -0.73 1.22 2.07 -1.66 0.37 116.25 118.15 1smg h VAL 80 Ca 0.63 0.00 0.21 0.00 0.82 0.00 0.00 66.70 68.36 1smg h VAL 80 Cb 1.30 0.27 -0.03 0.00 -1.52 0.00 0.00 31.29 31.32 1smg h VAL 80 CO -0.58 0.00 0.59 -0.03 0.02 0.00 0.00 177.57 177.57 1smg h MET 81 N -0.65 0.00 0.29 1.57 1.85 -0.79 0.21 114.93 117.41 1smg h MET 81 Ca 0.00 0.00 -0.01 0.00 -0.61 0.00 0.00 59.70 59.08 1smg h MET 81 Cb 0.63 0.00 0.00 0.00 0.43 0.00 0.00 31.60 32.66 1smg h MET 81 CO -0.13 0.00 -0.14 0.52 -0.40 0.00 0.00 176.91 176.76 1smg h MET 82 N 0.00 -0.37 0.00 0.39 2.07 -0.44 -3.02 114.93 113.55 1smg h MET 82 Ca 0.34 0.03 0.00 0.00 -2.07 0.00 0.00 59.70 58.00 1smg h MET 82 Cb 1.52 0.08 0.00 0.00 -1.87 0.00 0.00 31.60 31.34 1smg h MET 82 CO -0.00 -0.06 0.00 0.28 1.07 0.00 0.00 176.91 178.19 1smg n VAL 83 N -5.04 1.42 0.11 -2.22 0.31 -0.62 -2.41 118.33 109.89 1smg n VAL 83 Ca -0.08 0.40 0.20 0.00 -0.01 0.00 0.00 64.34 64.85 1smg n VAL 83 Cb 0.25 -1.30 0.76 0.00 -0.91 0.00 0.00 33.84 32.63 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 0.00 0.00 5.55 9.65 -0.86 -2.66 114.38 126.06 1smg h ARG 84 Ca 0.00 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.88 1smg h ARG 84 Cb 0.13 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.71 1smg h ARG 84 CO 0.00 0.00 0.00 0.00 2.80 0.00 0.00 179.97 182.77 1smg n GLN 85 N -3.77 2.01 -0.16 0.20 0.00 -1.01 -4.70 117.38 109.95 1smg n GLN 85 Ca 0.06 -0.10 0.03 0.00 0.00 0.00 0.00 57.00 56.99 1smg n GLN 85 Cb 0.55 -0.44 0.10 0.00 0.00 0.00 0.00 30.24 30.45 1smg n GLN 85 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.06 175.73 1smg n MET 86 N -0.31 1.70 0.00 2.61 2.81 -1.01 -1.74 117.12 121.18 1smg n MET 86 Ca 0.00 -0.82 0.00 0.00 -1.81 0.00 0.00 57.70 55.07 1smg n MET 86 Cb 0.05 -1.35 0.00 0.00 -0.71 0.00 0.00 33.22 31.21 1smg n MET 86 CO 0.00 0.00 0.00 1.63 1.51 0.00 0.00 175.97 179.11 1smg n LYS 87 N 0.14 0.29 0.00 0.03 4.76 -1.21 -4.79 118.16 117.39 1smg n LYS 87 Ca 0.07 -0.49 0.00 0.00 -2.87 0.00 0.00 58.31 55.02 1smg n LYS 87 Cb 0.29 -0.69 0.00 0.00 -1.84 0.00 0.00 35.03 32.80 1smg n LYS 87 CO 0.00 0.00 0.00 -0.85 -1.37 0.00 0.00 177.40 175.18 1smg n GLU 88 N -0.08 0.00 0.00 1.97 0.28 -1.22 -4.83 120.64 116.76 1smg n GLU 88 Ca 0.00 0.00 0.09 0.00 -0.16 0.00 0.00 57.16 57.09 1smg n GLU 88 Cb 0.27 -0.20 0.45 0.00 1.43 0.00 0.00 31.44 33.39 1smg n GLU 88 CO 0.00 0.00 0.00 -3.47 -0.16 0.00 0.00 177.13 173.50 1smg n ASP 89 N -1.81 0.00 0.00 -1.84 -0.08 -0.71 -5.11 116.55 106.99 1smg n ASP 89 Ca 0.00 0.23 0.00 0.00 -1.51 0.00 0.00 54.79 53.51 1smg n ASP 89 Cb 0.00 -0.38 0.00 0.00 2.34 0.00 0.00 41.12 43.08 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32