#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 -1.89 -4.61 0.00 2.88 -1.26 -4.44 113.62 104.30 1smg n SER 2 Ca 0.00 0.00 -0.40 0.00 -1.33 0.00 0.00 58.87 57.14 1smg n SER 2 Cb 0.00 0.00 -0.07 0.00 -0.75 0.00 0.00 64.21 63.39 1smg n SER 2 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1smg s MET 3 N 0.00 4.02 0.21 -1.46 0.00 -1.26 -5.01 119.30 115.79 1smg s MET 3 Ca 0.00 0.33 -0.32 0.00 0.00 0.00 0.00 55.69 55.69 1smg s MET 3 Cb 0.00 -3.68 -0.14 0.00 0.00 0.00 0.00 34.83 31.02 1smg s MET 3 CO 0.00 -0.42 1.48 0.25 0.00 0.00 0.00 175.02 176.32 1smg n THR 4 N 5.23 0.57 0.40 3.16 -2.24 -1.26 -4.81 114.28 115.33 1smg n THR 4 Ca -0.03 -0.14 0.07 0.00 -2.27 0.00 0.00 64.05 61.68 1smg n THR 4 Cb 0.49 -1.50 0.33 0.00 -2.10 0.00 0.00 70.33 67.55 1smg n THR 4 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1smg n ASP 5 N 2.64 0.17 -0.04 3.42 8.00 -1.26 -3.01 116.55 126.47 1smg n ASP 5 Ca 0.14 0.55 -0.08 0.00 0.71 0.00 0.00 54.79 56.10 1smg n ASP 5 Cb 0.30 -0.58 -0.02 0.00 -0.02 0.00 0.00 41.12 40.80 1smg n ASP 5 CO 0.00 0.00 0.00 1.56 -0.39 0.00 0.00 177.20 178.37 1smg h GLN 6 N 0.00 0.07 0.00 -1.24 4.20 -2.01 -1.17 115.11 114.96 1smg h GLN 6 Ca 0.00 -0.00 -0.04 0.00 0.06 0.00 0.00 58.65 58.66 1smg h GLN 6 Cb 0.24 -0.01 -0.01 0.00 0.30 0.00 0.00 27.48 27.99 1smg h GLN 6 CO 0.00 0.04 -0.20 -0.56 -0.67 0.00 0.00 178.83 177.45 1smg h GLN 7 N 0.07 0.00 0.00 1.46 3.07 -1.88 -2.92 115.11 114.91 1smg h GLN 7 Ca 0.10 0.00 -0.06 0.00 0.09 0.00 0.00 58.65 58.78 1smg h GLN 7 Cb 0.12 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 27.67 1smg h GLN 7 CO -0.16 0.20 -0.27 0.00 0.09 0.00 0.00 178.83 178.69 1smg h ALA 8 N 1.80 1.18 0.00 0.06 0.00 -1.31 -2.33 119.26 118.66 1smg h ALA 8 Ca -0.00 -0.24 -0.14 0.00 0.00 0.00 0.00 54.91 54.53 1smg h ALA 8 Cb 0.89 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.62 1smg h ALA 8 CO 0.03 0.33 -0.77 1.49 0.00 0.00 0.00 179.25 180.32 1smg h GLU 9 N 0.00 0.00 0.03 0.00 4.81 -1.18 -3.03 114.58 115.21 1smg h GLU 9 Ca -0.00 0.00 0.03 0.00 -0.13 0.00 0.00 59.36 59.26 1smg h GLU 9 Cb 0.64 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 29.97 1smg h GLU 9 CO 0.03 0.99 -0.32 0.00 -0.73 0.00 0.00 179.01 178.99 1smg h ALA 10 N -0.31 -0.48 0.00 2.92 0.00 -1.53 0.84 119.26 120.70 1smg h ALA 10 Ca -0.21 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.67 1smg h ALA 10 Cb 1.18 0.55 -0.00 0.00 0.00 0.00 0.00 17.79 19.52 1smg h ALA 10 CO -0.13 -0.84 -0.02 0.00 0.00 0.00 0.00 179.25 178.26 1smg h ARG 11 N -0.48 0.00 -0.70 0.00 3.08 -1.60 -0.38 114.38 114.30 1smg h ARG 11 Ca 0.05 0.00 -0.06 0.00 0.07 0.00 0.00 59.98 60.05 1smg h ARG 11 Cb 0.56 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.58 1smg h ARG 11 CO -0.25 0.02 0.21 0.00 -1.07 0.00 0.00 179.97 178.89 1smg h ALA 12 N 1.98 1.06 0.00 0.04 0.00 -0.72 -2.43 119.26 119.19 1smg h ALA 12 Ca -0.00 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.69 1smg h ALA 12 Cb 0.05 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 17.57 1smg h ALA 12 CO 0.00 0.64 -0.63 0.35 0.00 0.00 0.00 179.25 179.61 1smg h PHE 13 N 1.03 0.00 -3.46 0.00 3.57 -0.58 -3.44 116.94 114.06 1smg h PHE 13 Ca 0.23 0.00 -0.60 0.00 3.53 0.00 0.00 57.97 61.13 1smg h PHE 13 Cb 0.30 0.00 -0.11 0.00 2.79 0.00 0.00 35.95 38.93 1smg h PHE 13 CO 0.02 0.00 -0.14 -0.51 -2.23 0.00 0.00 178.31 175.45 1smg s LEU 14 N -4.52 4.16 0.37 0.59 1.43 -0.26 -5.06 118.68 115.39 1smg s LEU 14 Ca 0.05 0.59 -0.12 0.00 -1.03 0.00 0.00 54.13 53.63 1smg s LEU 14 Cb 0.12 -2.59 -0.07 0.00 0.03 0.00 0.00 46.19 43.68 1smg s LEU 14 CO 0.72 -0.10 0.75 -0.94 0.23 0.00 0.00 176.35 177.01 1smg s SER 15 N 1.04 6.60 0.62 2.29 1.04 -1.26 -4.80 113.70 119.23 1smg s SER 15 Ca 0.21 1.16 0.41 0.00 0.48 0.00 0.00 55.95 58.21 1smg s SER 15 Cb -0.15 -2.33 2.25 0.00 0.10 0.00 0.00 66.02 65.89 1smg s SER 15 CO 0.09 -0.33 2.27 -0.33 0.98 0.00 0.00 173.24 175.92 1smg h GLU 16 N 1.60 0.00 -0.19 4.02 5.08 -1.97 -0.68 114.58 122.44 1smg h GLU 16 Ca -0.47 0.00 -0.12 0.00 -1.00 0.00 0.00 59.36 57.76 1smg h GLU 16 Cb 1.18 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.42 1smg h GLU 16 CO 0.64 0.00 -0.40 1.49 -1.00 0.00 0.00 179.01 179.74 1smg h GLU 17 N 0.00 0.44 0.00 2.33 4.81 -2.01 -2.97 114.58 117.18 1smg h GLU 17 Ca 0.00 -0.22 -0.23 0.00 -0.13 0.00 0.00 59.36 58.78 1smg h GLU 17 Cb 0.03 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.37 1smg h GLU 17 CO 0.00 0.77 -1.36 -1.33 -0.73 0.00 0.00 179.01 176.36 1smg n MET 18 N -4.03 0.55 -0.32 1.92 2.81 -0.35 -4.06 117.12 113.63 1smg n MET 18 Ca -0.02 0.51 0.35 0.00 -1.81 0.00 0.00 57.70 56.74 1smg n MET 18 Cb 0.50 -1.69 0.69 0.00 -0.71 0.00 0.00 33.22 32.01 1smg n MET 18 CO 0.00 0.00 0.00 0.82 1.51 0.00 0.00 175.97 178.30 1smg h ILE 19 N -1.00 0.19 -0.06 2.02 2.04 -1.42 0.47 117.51 119.76 1smg h ILE 19 Ca -0.35 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.50 1smg h ILE 19 Cb 1.23 0.24 -0.00 0.00 -0.74 0.00 0.00 36.82 37.55 1smg h ILE 19 CO -0.21 0.00 -0.02 0.00 0.00 0.00 0.00 178.15 177.92 1smg h ALA 20 N 1.08 0.08 -0.97 1.87 0.00 -1.66 -1.94 119.26 117.72 1smg h ALA 20 Ca 0.58 -0.22 0.04 0.00 0.00 0.00 0.00 54.91 55.30 1smg h ALA 20 Cb 2.63 -0.02 -0.06 0.00 0.00 0.00 0.00 17.79 20.34 1smg h ALA 20 CO -0.01 -0.19 0.63 0.93 0.00 0.00 0.00 179.25 180.62 1smg h GLU 21 N -0.26 1.19 0.00 0.00 5.08 -0.22 -0.56 114.58 119.80 1smg h GLU 21 Ca 0.01 -0.07 -0.06 0.00 -1.00 0.00 0.00 59.36 58.24 1smg h GLU 21 Cb 0.45 -0.27 -0.01 0.00 0.50 0.00 0.00 28.75 29.42 1smg h GLU 21 CO 0.01 0.78 -0.28 0.74 -1.00 0.00 0.00 179.01 179.26 1smg h PHE 22 N 1.22 0.00 0.00 4.33 0.04 -1.35 -1.65 116.94 119.53 1smg h PHE 22 Ca 0.39 0.00 0.00 0.00 2.80 0.00 0.00 57.97 61.16 1smg h PHE 22 Cb 0.01 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.16 1smg h PHE 22 CO -0.01 0.28 0.00 1.17 -0.60 0.00 0.00 178.31 179.16 1smg n LYS 23 N -4.02 0.04 0.07 1.51 0.00 -0.22 -2.10 118.16 113.43 1smg n LYS 23 Ca -0.02 0.30 -0.18 0.00 0.00 0.00 0.00 58.31 58.41 1smg n LYS 23 Cb 0.35 -1.50 -0.14 0.00 0.00 0.00 0.00 35.03 33.73 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 2.35 0.24 0.00 3.14 0.00 -1.29 -3.32 119.26 120.39 1smg h ALA 24 Ca 0.00 -1.11 -0.09 0.00 0.00 0.00 0.00 54.91 53.71 1smg h ALA 24 Cb 0.14 0.30 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 1smg h ALA 24 CO 0.00 1.11 -0.43 0.00 0.00 0.00 0.00 179.25 179.93 1smg h ALA 25 N 0.43 0.77 0.81 0.00 0.00 -1.54 -3.31 119.26 116.42 1smg h ALA 25 Ca -0.26 -0.39 -0.04 0.00 0.00 0.00 0.00 54.91 54.22 1smg h ALA 25 Cb 2.03 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 19.76 1smg h ALA 25 CO 0.17 0.54 -0.43 0.35 0.00 0.00 0.00 179.25 179.87 1smg h PHE 26 N 0.00 -1.14 0.00 0.00 3.57 -1.60 -1.30 116.94 116.47 1smg h PHE 26 Ca -0.00 -0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.48 1smg h PHE 26 Cb 1.23 0.39 0.00 0.00 2.79 0.00 0.00 35.95 40.36 1smg h PHE 26 CO 0.00 -0.68 0.12 0.38 -2.23 0.00 0.00 178.31 175.90 1smg h ASP 27 N -1.15 0.00 0.11 0.41 3.04 -1.67 -0.76 116.42 116.40 1smg h ASP 27 Ca -0.11 0.00 -0.15 0.00 -3.24 0.00 0.00 57.03 53.53 1smg h ASP 27 Cb 0.90 0.00 -0.01 0.00 -1.04 0.00 0.00 39.33 39.18 1smg h ASP 27 CO 0.15 0.00 -0.54 0.24 -2.04 0.00 0.00 179.24 177.05 1smg h MET 28 N 0.00 0.46 -0.57 4.15 2.86 -1.32 -3.06 114.93 117.46 1smg h MET 28 Ca 0.00 -0.29 0.00 0.00 -2.06 0.00 0.00 59.70 57.35 1smg h MET 28 Cb 0.24 0.03 0.00 0.00 0.06 0.00 0.00 31.60 31.93 1smg h MET 28 CO 0.00 0.89 0.00 1.19 1.06 0.00 0.00 176.91 180.05 1smg n PHE 29 N -3.95 1.07 -1.90 -0.22 3.72 -0.31 -4.70 117.46 111.17 1smg n PHE 29 Ca -0.03 -0.58 -0.41 0.00 -0.05 0.00 0.00 57.45 56.39 1smg n PHE 29 Cb 0.59 -0.14 -0.01 0.00 -0.94 0.00 0.00 39.48 38.99 1smg n PHE 29 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 176.76 176.31 1smg n ASP 30 N 0.97 7.17 -0.13 4.37 5.75 -1.07 -4.59 116.55 129.03 1smg n ASP 30 Ca 0.22 -2.99 -0.05 0.00 -0.01 0.00 0.00 54.79 51.97 1smg n ASP 30 Cb 0.72 -1.46 0.04 0.00 -1.03 0.00 0.00 41.12 39.39 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1smg h ALA 31 N 5.07 0.46 -0.03 2.12 0.00 -1.86 -0.87 119.26 124.15 1smg h ALA 31 Ca 0.66 0.08 -0.11 0.00 0.00 0.00 0.00 54.91 55.54 1smg h ALA 31 Cb 0.40 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 1smg h ALA 31 CO 1.62 -0.30 -0.48 -0.44 0.00 0.00 0.00 179.25 179.64 1smg h ASP 32 N 0.23 0.07 0.00 0.00 5.19 -1.88 -3.46 116.42 116.57 1smg h ASP 32 Ca 0.20 -0.03 0.00 0.00 -0.62 0.00 0.00 57.03 56.58 1smg h ASP 32 Cb 0.23 -0.02 0.00 0.00 0.18 0.00 0.00 39.33 39.72 1smg h ASP 32 CO -0.25 0.54 0.00 0.61 -3.12 0.00 0.00 179.24 177.02 1smg n GLY 33 N -0.10 0.64 0.00 2.75 0.00 -0.33 -4.86 105.19 103.29 1smg n GLY 33 Ca -0.02 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.11 1smg n GLY 33 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1smg n GLY 34 N -2.43 -0.94 0.75 -0.02 0.00 -1.26 -4.82 105.19 96.47 1smg n GLY 34 Ca 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.91 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 0.50 1.19 3.63 -0.02 0.00 -1.26 -5.07 105.19 104.16 1smg n GLY 35 Ca 0.11 -0.36 -0.04 0.00 0.00 0.00 0.00 46.02 45.73 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 -2.38 -0.73 -0.01 1.61 1.47 -1.25 -3.72 116.67 111.66 1smg s ASP 36 Ca 0.00 1.15 0.01 0.00 1.18 0.00 0.00 52.55 54.89 1smg s ASP 36 Cb 0.00 1.37 -0.04 0.00 -0.34 0.00 0.00 42.92 43.91 1smg s ASP 36 CO 0.00 -0.18 0.01 0.27 0.68 0.00 0.00 175.17 175.95 1smg s ILE 37 N 1.61 4.23 0.56 2.11 -0.00 -0.04 -4.75 121.20 124.92 1smg s ILE 37 Ca -0.09 -0.55 -0.20 0.00 -0.00 0.00 0.00 60.65 59.80 1smg s ILE 37 Cb -0.05 -2.89 -0.05 0.00 -0.00 0.00 0.00 42.46 39.48 1smg s ILE 37 CO -0.17 0.39 1.17 -0.24 -0.00 0.00 0.00 174.94 176.09 1smg n SER 38 N 1.42 1.77 0.05 4.36 2.88 -1.26 -2.11 113.62 120.73 1smg n SER 38 Ca -0.15 0.91 0.07 0.00 -1.33 0.00 0.00 58.87 58.38 1smg n SER 38 Cb 0.53 -1.48 0.33 0.00 -0.75 0.00 0.00 64.21 62.84 1smg n SER 38 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 1smg n THR 39 N -1.31 1.15 -0.02 2.46 -2.24 -1.26 -2.09 114.28 110.98 1smg n THR 39 Ca 0.12 0.35 -0.01 0.00 -2.27 0.00 0.00 64.05 62.24 1smg n THR 39 Cb 0.45 -1.22 0.28 0.00 -2.10 0.00 0.00 70.33 67.74 1smg n THR 39 CO 0.00 0.00 0.00 0.07 -0.57 0.00 0.00 175.07 174.57 1smg h LYS 40 N 0.00 0.56 0.00 -0.78 2.10 -1.96 -1.76 116.57 114.73 1smg h LYS 40 Ca 0.00 -0.12 0.00 0.00 -2.00 0.00 0.00 60.65 58.53 1smg h LYS 40 Cb 0.21 -0.08 0.00 0.00 -0.90 0.00 0.00 32.23 31.46 1smg h LYS 40 CO 0.00 0.59 -0.48 0.00 -2.00 0.00 0.00 179.45 177.56 1smg n ALA 41 N -2.48 3.42 -0.03 0.07 0.00 -0.89 -4.21 120.51 116.40 1smg n ALA 41 Ca 0.02 -0.33 -0.10 0.00 0.00 0.00 0.00 53.44 53.03 1smg n ALA 41 Cb 0.25 -1.15 -0.04 0.00 0.00 0.00 0.00 19.45 18.51 1smg n ALA 41 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1smg h LEU 42 N 0.00 -1.14 -1.01 0.00 -0.00 -1.31 0.15 115.31 112.00 1smg h LEU 42 Ca 0.00 0.17 0.37 0.00 -0.00 0.00 0.00 57.88 58.41 1smg h LEU 42 Cb 0.52 0.49 -0.16 0.00 -0.00 0.00 0.00 40.66 41.50 1smg h LEU 42 CO 0.00 -0.37 0.57 1.23 -0.00 0.00 0.00 178.44 179.86 1smg h GLY 43 N -0.40 2.14 0.86 0.83 0.00 -1.73 0.91 103.07 105.69 1smg h GLY 43 Ca 0.11 -0.20 -0.06 0.00 0.00 0.00 0.00 47.33 47.18 1smg h GLY 43 CO -0.41 -0.62 -0.06 -0.84 0.00 0.00 0.00 176.54 174.60 1smg h THR 44 N 0.18 1.28 0.07 4.70 2.02 -1.00 -2.58 112.91 117.59 1smg h THR 44 Ca 0.79 -1.08 0.01 0.00 0.77 0.00 0.00 66.41 66.90 1smg h THR 44 Cb 1.94 1.45 -0.04 0.00 -1.74 0.00 0.00 68.15 69.76 1smg h THR 44 CO -0.67 0.34 -0.44 0.58 0.37 0.00 0.00 175.52 175.70 1smg h VAL 45 N 0.26 0.00 -0.42 3.16 2.07 0.17 0.25 116.25 121.74 1smg h VAL 45 Ca 0.07 0.00 0.12 0.00 0.82 0.00 0.00 66.70 67.71 1smg h VAL 45 Cb 0.53 0.00 -0.02 0.00 -1.52 0.00 0.00 31.29 30.29 1smg h VAL 45 CO 0.03 0.00 0.45 0.24 0.02 0.00 0.00 177.57 178.30 1smg h MET 46 N -0.61 0.00 -0.34 1.57 2.86 -1.39 0.59 114.93 117.61 1smg h MET 46 Ca -0.00 0.00 -0.06 0.00 -2.06 0.00 0.00 59.70 57.58 1smg h MET 46 Cb 0.62 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.27 1smg h MET 46 CO -0.26 0.00 -0.02 -0.09 1.06 0.00 0.00 176.91 177.61 1smg h ARG 47 N 0.00 0.61 0.09 1.72 9.65 -0.11 -2.53 114.38 123.82 1smg h ARG 47 Ca 0.20 -0.20 -0.00 0.00 -1.10 0.00 0.00 59.98 58.87 1smg h ARG 47 Cb 1.09 -0.05 0.00 0.00 -1.39 0.00 0.00 29.97 29.62 1smg h ARG 47 CO -0.00 0.75 -0.04 1.98 2.80 0.00 0.00 179.97 185.45 1smg h MET 48 N 0.42 -0.12 -0.70 0.20 4.05 -0.25 -3.25 114.93 115.28 1smg h MET 48 Ca 0.09 0.01 0.13 0.00 -0.28 0.00 0.00 59.70 59.65 1smg h MET 48 Cb 0.48 0.03 -0.13 0.00 -0.80 0.00 0.00 31.60 31.17 1smg h MET 48 CO 0.02 0.38 -0.26 -0.07 0.23 0.00 0.00 176.91 177.21 1smg h LEU 49 N -0.71 -0.94 0.00 3.39 3.38 -1.42 -3.46 115.31 115.55 1smg h LEU 49 Ca -0.01 0.23 0.00 0.00 0.09 0.00 0.00 57.88 58.19 1smg h LEU 49 Cb 0.55 0.53 0.00 0.00 0.09 0.00 0.00 40.66 41.83 1smg h LEU 49 CO 0.02 -0.27 0.00 0.61 0.09 0.00 0.00 178.44 178.89 1smg n GLY 50 N -1.47 -0.27 3.42 0.83 0.00 -0.95 -5.11 105.19 101.63 1smg n GLY 50 Ca 0.08 0.22 -0.38 0.00 0.00 0.00 0.00 46.02 45.94 1smg n GLY 50 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1smg n GLN 51 N 0.00 0.37 -3.41 1.61 10.64 -1.24 -4.77 117.38 120.59 1smg n GLN 51 Ca 0.00 0.15 -0.22 0.00 -1.83 0.00 0.00 57.00 55.10 1smg n GLN 51 Cb 0.00 -1.59 -0.10 0.00 -0.86 0.00 0.00 30.24 27.69 1smg n GLN 51 CO 0.00 0.00 0.00 1.21 -1.83 0.00 0.00 177.06 176.44 1smg s ASN 52 N -1.20 1.99 0.99 2.61 3.84 -1.26 -3.84 114.94 118.07 1smg s ASN 52 Ca 0.65 -1.71 -0.16 0.00 0.21 0.00 0.00 52.86 51.85 1smg s ASN 52 Cb -0.43 0.16 0.20 0.00 -0.55 0.00 0.00 41.25 40.64 1smg s ASN 52 CO 0.58 -0.30 1.26 -2.16 -2.79 0.00 0.00 177.10 173.69 1smg s PRO 53 N 1.42 0.45 0.10 0.43 0.04 -1.26 -5.05 135.00 131.12 1smg s PRO 53 Ca 0.16 -0.27 -0.12 0.00 0.04 0.00 0.00 61.00 60.81 1smg s PRO 53 Cb -0.18 -1.81 -0.06 0.00 0.04 0.00 0.00 34.50 32.49 1smg s PRO 53 CO -0.06 -2.57 0.47 -0.08 0.04 0.00 0.00 177.00 174.80 1smg s THR 54 N -3.68 4.98 0.60 1.26 -1.32 -1.26 -4.94 115.64 111.29 1smg s THR 54 Ca 0.72 0.66 0.29 0.00 -1.21 0.00 0.00 61.69 62.15 1smg s THR 54 Cb -0.06 -3.69 0.36 0.00 -1.51 0.00 0.00 72.50 67.60 1smg s THR 54 CO 0.53 0.30 1.97 0.11 -2.21 0.00 0.00 174.62 175.32 1smg h LYS 55 N 3.75 0.00 0.00 7.08 1.57 -1.97 -0.83 116.57 126.16 1smg h LYS 55 Ca -0.49 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.29 1smg h LYS 55 Cb 1.20 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.51 1smg h LYS 55 CO 0.66 0.00 0.00 0.39 -0.57 0.00 0.00 179.45 179.93 1smg n GLU 56 N -3.59 0.00 0.13 3.15 1.02 -1.26 -1.78 120.64 118.30 1smg n GLU 56 Ca 0.04 0.35 0.09 0.00 -0.02 0.00 0.00 57.16 57.62 1smg n GLU 56 Cb 0.50 -1.32 0.48 0.00 -0.02 0.00 0.00 31.44 31.08 1smg n GLU 56 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 1smg n GLU 57 N -1.54 0.12 -0.04 3.49 4.71 -1.09 -1.97 120.64 124.33 1smg n GLU 57 Ca 0.00 0.58 -0.13 0.00 -0.01 0.00 0.00 57.16 57.61 1smg n GLU 57 Cb 0.00 -1.87 -0.08 0.00 -1.01 0.00 0.00 31.44 28.48 1smg n GLU 57 CO 0.00 0.00 0.00 1.25 0.09 0.00 0.00 177.13 178.47 1smg h LEU 58 N 0.00 0.26 0.03 -4.62 5.85 -0.81 -0.86 115.31 115.15 1smg h LEU 58 Ca 0.00 -0.46 -0.00 0.00 0.84 0.00 0.00 57.88 58.26 1smg h LEU 58 Cb 0.05 -0.07 0.00 0.00 0.37 0.00 0.00 40.66 41.01 1smg h LEU 58 CO 0.00 0.66 -0.02 -0.78 -0.34 0.00 0.00 178.44 177.97 1smg h ASP 59 N -0.15 -0.04 -0.50 1.25 3.58 -0.69 -1.28 116.42 118.59 1smg h ASP 59 Ca 0.02 -0.03 -0.00 0.00 0.42 0.00 0.00 57.03 57.44 1smg h ASP 59 Cb 0.58 0.01 -0.03 0.00 1.72 0.00 0.00 39.33 41.62 1smg h ASP 59 CO 0.02 0.00 0.31 0.00 -2.88 0.00 0.00 179.24 176.69 1smg h ALA 60 N 0.90 1.57 -0.66 -0.78 0.00 -1.58 -1.82 119.26 116.89 1smg h ALA 60 Ca -0.00 -0.06 -0.05 0.00 0.00 0.00 0.00 54.91 54.79 1smg h ALA 60 Cb 0.06 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.61 1smg h ALA 60 CO 0.01 0.37 0.20 0.82 0.00 0.00 0.00 179.25 180.65 1smg h ILE 61 N 0.71 1.25 0.00 0.00 2.04 -0.55 -1.98 117.51 118.98 1smg h ILE 61 Ca 0.19 -0.88 -0.03 0.00 1.00 0.00 0.00 64.86 65.14 1smg h ILE 61 Cb -0.02 0.57 -0.00 0.00 -0.74 0.00 0.00 36.82 36.62 1smg h ILE 61 CO -0.04 0.34 -0.13 0.40 0.00 0.00 0.00 178.15 178.72 1smg h ILE 62 N 0.96 0.86 0.00 -0.67 2.04 -0.40 -1.13 117.51 119.17 1smg h ILE 62 Ca 0.21 -0.48 -0.04 0.00 1.00 0.00 0.00 64.86 65.56 1smg h ILE 62 Cb 0.31 1.27 -0.01 0.00 -0.74 0.00 0.00 36.82 37.66 1smg h ILE 62 CO -0.01 0.12 -0.18 -0.33 0.00 0.00 0.00 178.15 177.76 1smg h GLU 63 N 0.00 0.00 0.00 2.37 4.39 -1.00 -2.02 114.58 118.33 1smg h GLU 63 Ca -0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1smg h GLU 63 Cb 0.26 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.91 1smg h GLU 63 CO 0.02 0.18 -1.05 0.39 -1.16 0.00 0.00 179.01 177.38 1smg n GLU 64 N -3.60 0.13 0.02 2.33 -0.58 -0.48 -4.32 120.64 114.14 1smg n GLU 64 Ca -0.01 -0.02 -0.22 0.00 -0.42 0.00 0.00 57.16 56.48 1smg n GLU 64 Cb 0.31 -1.52 -0.14 0.00 -0.57 0.00 0.00 31.44 29.52 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 0.86 -0.74 2.62 2.07 -0.89 -3.40 116.25 116.76 1smg h VAL 65 Ca 0.00 -2.40 -0.59 0.00 0.82 0.00 0.00 66.70 64.53 1smg h VAL 65 Cb 0.60 2.63 -0.07 0.00 -1.52 0.00 0.00 31.29 32.93 1smg h VAL 65 CO 0.00 0.79 1.93 -0.67 0.02 0.00 0.00 177.57 179.64 1smg n ASP 66 N -3.72 4.42 0.28 0.57 -0.08 -0.81 -4.71 116.55 112.51 1smg n ASP 66 Ca -0.28 -2.86 0.17 0.00 -1.51 0.00 0.00 54.79 50.31 1smg n ASP 66 Cb 0.99 -1.74 0.78 0.00 2.34 0.00 0.00 41.12 43.49 1smg n ASP 66 CO 0.00 0.00 0.00 1.05 0.12 0.00 0.00 177.20 178.37 1smg h GLU 67 N 8.11 0.00 -0.00 -0.67 4.11 -1.87 -2.07 114.58 122.19 1smg h GLU 67 Ca 0.39 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.82 1smg h GLU 67 Cb 0.88 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.13 1smg h GLU 67 CO 1.41 0.06 -0.94 -0.40 0.07 0.00 0.00 179.01 179.20 1smg n ASP 68 N -3.25 0.96 -1.80 3.06 5.75 -1.26 -4.94 116.55 115.06 1smg n ASP 68 Ca -0.01 -0.93 -0.18 0.00 -0.01 0.00 0.00 54.79 53.66 1smg n ASP 68 Cb 0.25 0.91 -0.06 0.00 -1.03 0.00 0.00 41.12 41.20 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 1.50 1.02 0.05 6.12 0.00 -0.78 -4.77 105.19 108.33 1smg n GLY 69 Ca 0.04 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.12 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 -1.33 0.19 0.00 1.61 3.41 -1.26 -4.79 113.62 111.44 1smg n SER 70 Ca -0.19 0.57 0.00 0.00 -0.26 0.00 0.00 58.87 58.99 1smg n SER 70 Cb 0.61 -0.60 0.00 0.00 -0.26 0.00 0.00 64.21 63.97 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 -0.85 0.74 2.92 5.00 0.00 -1.26 -5.03 105.19 106.71 1smg n GLY 71 Ca 0.01 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.92 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 -2.57 0.06 -0.00 2.61 -4.23 -1.26 -4.63 115.64 105.61 1smg s THR 72 Ca 0.00 -0.36 -0.06 0.00 -1.18 0.00 0.00 61.69 60.09 1smg s THR 72 Cb 0.00 -0.12 -0.05 0.00 1.34 0.00 0.00 72.50 73.67 1smg s THR 72 CO 0.00 -0.19 0.25 -0.63 -0.54 0.00 0.00 174.62 173.51 1smg s ILE 73 N -0.57 5.33 0.38 2.99 -1.09 -0.90 -4.94 121.20 122.41 1smg s ILE 73 Ca -0.06 0.13 0.08 0.00 -2.23 0.00 0.00 60.65 58.57 1smg s ILE 73 Cb -0.04 -3.55 -0.07 0.00 -1.58 0.00 0.00 42.46 37.22 1smg s ILE 73 CO -0.00 0.38 0.01 -1.81 -1.23 0.00 0.00 174.94 172.28 1smg s ASP 74 N -1.69 3.98 0.18 3.58 1.11 -1.26 -0.86 116.67 121.70 1smg s ASP 74 Ca 0.27 -1.22 -0.14 0.00 0.18 0.00 0.00 52.55 51.63 1smg s ASP 74 Cb -0.13 -0.42 0.16 0.00 1.07 0.00 0.00 42.92 43.60 1smg s ASP 74 CO 0.16 -0.37 1.70 0.15 1.18 0.00 0.00 175.17 177.99 1smg h PHE 75 N 1.79 0.06 -0.21 4.23 3.57 -1.99 0.20 116.94 124.58 1smg h PHE 75 Ca -0.43 0.03 0.06 0.00 3.53 0.00 0.00 57.97 61.16 1smg h PHE 75 Cb 1.25 0.04 -0.01 0.00 2.79 0.00 0.00 35.95 40.02 1smg h PHE 75 CO 0.72 -0.05 0.16 0.93 -2.23 0.00 0.00 178.31 177.84 1smg h GLU 76 N 0.17 0.00 0.00 1.11 5.08 -1.96 0.66 114.58 119.64 1smg h GLU 76 Ca 0.23 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.59 1smg h GLU 76 Cb 0.32 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.57 1smg h GLU 76 CO -0.34 0.00 -0.70 0.93 -1.00 0.00 0.00 179.01 177.90 1smg h GLU 77 N 0.00 0.00 -0.36 2.33 5.08 -1.12 -3.33 114.58 117.18 1smg h GLU 77 Ca 0.10 0.00 -0.09 0.00 -1.00 0.00 0.00 59.36 58.37 1smg h GLU 77 Cb 0.42 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.66 1smg h GLU 77 CO -0.00 0.00 -0.11 0.35 -1.00 0.00 0.00 179.01 178.25 1smg h PHE 78 N 0.00 0.81 -0.57 4.33 3.04 0.16 -2.43 116.94 122.28 1smg h PHE 78 Ca -0.00 -0.18 0.07 0.00 3.98 0.00 0.00 57.97 61.84 1smg h PHE 78 Cb 1.01 -0.19 -0.03 0.00 2.56 0.00 0.00 35.95 39.29 1smg h PHE 78 CO 0.00 0.88 0.38 -0.07 -2.02 0.00 0.00 178.31 177.48 1smg h LEU 79 N 0.50 0.42 0.56 0.59 3.38 -1.61 -0.07 115.31 119.09 1smg h LEU 79 Ca 0.09 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 58.03 1smg h LEU 79 Cb 0.63 -0.09 0.01 0.00 0.09 0.00 0.00 40.66 41.30 1smg h LEU 79 CO 0.04 0.27 -0.27 0.58 0.09 0.00 0.00 178.44 179.15 1smg h VAL 80 N 0.48 0.00 -0.20 1.22 2.07 -1.61 -2.06 116.25 116.15 1smg h VAL 80 Ca 0.25 -0.37 0.06 0.00 0.82 0.00 0.00 66.70 67.46 1smg h VAL 80 Cb 0.38 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 30.14 1smg h VAL 80 CO -0.07 0.00 0.34 -0.03 0.02 0.00 0.00 177.57 177.83 1smg h MET 81 N -1.13 0.00 0.25 1.57 1.85 -1.14 0.50 114.93 116.83 1smg h MET 81 Ca -0.08 0.00 -0.01 0.00 -0.61 0.00 0.00 59.70 59.00 1smg h MET 81 Cb 0.58 0.00 0.00 0.00 0.43 0.00 0.00 31.60 32.61 1smg h MET 81 CO 0.13 0.00 -0.12 1.98 -0.40 0.00 0.00 176.91 178.50 1smg h MET 82 N 0.00 -0.32 0.00 0.39 -1.53 -0.79 -3.10 114.93 109.58 1smg h MET 82 Ca 0.10 0.02 0.00 0.00 -3.44 0.00 0.00 59.70 56.38 1smg h MET 82 Cb 0.78 0.07 0.00 0.00 -0.55 0.00 0.00 31.60 31.91 1smg h MET 82 CO -0.00 0.00 0.00 0.28 0.14 0.00 0.00 176.91 177.33 1smg n VAL 83 N -5.01 0.03 0.28 -5.77 0.31 -0.63 -2.66 118.33 104.89 1smg n VAL 83 Ca -0.07 0.01 0.16 0.00 -0.01 0.00 0.00 64.34 64.42 1smg n VAL 83 Cb 0.24 -0.65 0.76 0.00 -0.91 0.00 0.00 33.84 33.28 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 -0.85 -3.19 114.38 125.53 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 0.02 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.60 1smg h ARG 84 CO 0.00 0.07 -0.26 0.00 2.80 0.00 0.00 179.97 182.58 1smg n GLN 85 N -3.28 0.81 0.30 0.20 10.64 -1.18 -4.76 117.38 120.10 1smg n GLN 85 Ca -0.01 0.00 0.19 0.00 -1.83 0.00 0.00 57.00 55.35 1smg n GLN 85 Cb 0.26 -0.63 0.85 0.00 -0.86 0.00 0.00 30.24 29.86 1smg n GLN 85 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1smg h MET 86 N 0.00 0.00 0.00 2.61 -0.00 -1.66 -3.24 114.93 112.64 1smg h MET 86 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.70 1smg h MET 86 Cb 0.26 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 31.86 1smg h MET 86 CO 0.00 0.01 0.00 1.17 -0.00 0.00 0.00 176.91 178.09 1smg n LYS 87 N -3.11 0.00 -2.79 -0.10 4.81 -1.21 -4.72 118.16 111.04 1smg n LYS 87 Ca -0.01 0.60 -0.23 0.00 -0.87 0.00 0.00 58.31 57.80 1smg n LYS 87 Cb 0.23 -1.50 0.02 0.00 0.02 0.00 0.00 35.03 33.81 1smg n LYS 87 CO 0.00 0.00 0.00 -1.83 1.17 0.00 0.00 177.40 176.74 1smg s GLU 88 N -2.99 2.93 -0.29 1.64 4.04 -1.22 -5.07 118.70 117.73 1smg s GLU 88 Ca 0.00 -0.44 -0.02 0.00 0.04 0.00 0.00 54.97 54.55 1smg s GLU 88 Cb 0.00 -2.48 0.04 0.00 0.02 0.00 0.00 34.13 31.71 1smg s GLU 88 CO 0.00 -0.45 -0.01 0.34 -1.84 0.00 0.00 175.26 173.30 1smg s ASP 89 N -4.28 4.79 0.00 0.83 2.15 -1.26 -4.92 116.67 113.98 1smg s ASP 89 Ca 0.51 -1.15 0.00 0.00 0.43 0.00 0.00 52.55 52.34 1smg s ASP 89 Cb -0.10 -1.71 0.00 0.00 -0.30 0.00 0.00 42.92 40.80 1smg s ASP 89 CO 0.40 -0.23 0.00 0.00 -0.17 0.00 0.00 175.17 175.17