#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 2.87 -4.32 0.00 7.64 -1.26 -5.16 113.62 113.39 1smg n SER 2 Ca 0.00 -2.55 -0.25 0.00 1.01 0.00 0.00 58.87 57.08 1smg n SER 2 Cb 0.00 0.28 -0.12 0.00 -1.01 0.00 0.00 64.21 63.35 1smg n SER 2 CO 0.00 0.00 0.00 -0.32 -3.01 0.00 0.00 175.04 171.71 1smg s MET 3 N -3.27 1.23 0.05 1.43 0.00 -1.26 -5.04 119.30 112.45 1smg s MET 3 Ca 0.01 -1.26 0.02 0.00 0.00 0.00 0.00 55.69 54.46 1smg s MET 3 Cb 0.00 -1.52 -0.03 0.00 0.00 0.00 0.00 34.83 33.28 1smg s MET 3 CO 0.01 0.35 -0.08 0.95 0.00 0.00 0.00 175.02 176.24 1smg s THR 4 N -1.30 0.60 0.33 10.11 -4.23 -1.26 -5.00 115.64 114.89 1smg s THR 4 Ca 0.10 -1.22 0.36 0.00 -1.18 0.00 0.00 61.69 59.75 1smg s THR 4 Cb -0.09 -0.80 0.36 0.00 1.34 0.00 0.00 72.50 73.31 1smg s THR 4 CO 0.05 -0.45 2.10 0.44 -0.54 0.00 0.00 174.62 176.23 1smg h ASP 5 N 4.25 0.00 -0.24 3.99 3.32 -2.01 -2.38 116.42 123.35 1smg h ASP 5 Ca -0.36 0.00 0.03 0.00 0.02 0.00 0.00 57.03 56.72 1smg h ASP 5 Cb 1.20 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.72 1smg h ASP 5 CO 0.44 0.00 0.07 1.56 -1.72 0.00 0.00 179.24 179.60 1smg h GLN 6 N 0.00 0.18 0.00 3.56 4.20 -2.00 -1.06 115.11 119.99 1smg h GLN 6 Ca 0.00 -0.01 -0.04 0.00 0.06 0.00 0.00 58.65 58.66 1smg h GLN 6 Cb 0.01 -0.04 -0.01 0.00 0.30 0.00 0.00 27.48 27.75 1smg h GLN 6 CO 0.00 0.12 -0.20 1.96 -0.67 0.00 0.00 178.83 180.03 1smg h GLN 7 N 0.18 0.00 -0.05 1.46 4.20 -1.80 -2.13 115.11 116.97 1smg h GLN 7 Ca 0.11 0.00 -0.12 0.00 0.06 0.00 0.00 58.65 58.70 1smg h GLN 7 Cb 0.08 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.85 1smg h GLN 7 CO -0.12 0.20 -0.52 0.00 -0.67 0.00 0.00 178.83 177.73 1smg h ALA 8 N 1.80 1.04 0.12 3.87 0.00 -1.20 -1.91 119.26 122.98 1smg h ALA 8 Ca -0.00 -0.48 -0.29 0.00 0.00 0.00 0.00 54.91 54.14 1smg h ALA 8 Cb 0.84 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.54 1smg h ALA 8 CO 0.03 0.66 -1.45 1.49 0.00 0.00 0.00 179.25 179.97 1smg h GLU 9 N 0.11 0.26 -0.03 0.00 4.57 -1.05 -3.01 114.58 115.43 1smg h GLU 9 Ca 0.00 -0.45 0.01 0.00 -1.18 0.00 0.00 59.36 57.74 1smg h GLU 9 Cb 0.95 0.17 -0.01 0.00 -0.16 0.00 0.00 28.75 29.70 1smg h GLU 9 CO 0.07 1.22 -0.02 0.00 -1.18 0.00 0.00 179.01 179.10 1smg h ALA 10 N -0.02 0.00 0.00 2.92 0.00 -1.41 -0.63 119.26 120.12 1smg h ALA 10 Ca -0.31 0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.61 1smg h ALA 10 Cb 1.80 0.05 -0.00 0.00 0.00 0.00 0.00 17.79 19.65 1smg h ALA 10 CO 0.07 -0.51 -0.01 0.00 0.00 0.00 0.00 179.25 178.80 1smg h ARG 11 N -0.03 0.00 0.02 0.00 3.08 -1.50 -1.12 114.38 114.82 1smg h ARG 11 Ca 0.02 0.00 -0.20 0.00 0.07 0.00 0.00 59.98 59.87 1smg h ARG 11 Cb 0.06 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.10 1smg h ARG 11 CO -0.05 0.01 -0.93 0.00 -1.07 0.00 0.00 179.97 177.94 1smg h ALA 12 N 1.99 0.47 0.00 0.04 0.00 -1.02 -3.22 119.26 117.52 1smg h ALA 12 Ca -0.00 -0.77 -0.07 0.00 0.00 0.00 0.00 54.91 54.07 1smg h ALA 12 Cb 0.36 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 1smg h ALA 12 CO 0.00 0.99 -1.00 0.35 0.00 0.00 0.00 179.25 179.59 1smg h PHE 13 N 0.07 0.00 -3.49 0.00 3.57 -0.64 -3.44 116.94 113.01 1smg h PHE 13 Ca -0.04 0.00 -0.61 0.00 3.53 0.00 0.00 57.97 60.84 1smg h PHE 13 Cb 1.59 0.00 -0.12 0.00 2.79 0.00 0.00 35.95 40.21 1smg h PHE 13 CO 0.02 0.25 0.17 -0.51 -2.23 0.00 0.00 178.31 176.01 1smg s LEU 14 N -5.69 4.09 0.86 0.59 1.43 -0.48 -5.05 118.68 114.43 1smg s LEU 14 Ca -0.00 0.63 -0.11 0.00 -1.03 0.00 0.00 54.13 53.61 1smg s LEU 14 Cb 0.09 -2.85 0.11 0.00 0.03 0.00 0.00 46.19 43.56 1smg s LEU 14 CO 0.78 -0.41 1.09 -0.44 0.23 0.00 0.00 176.35 177.60 1smg s SER 15 N 1.53 3.78 0.36 2.29 0.01 -1.26 -4.75 113.70 115.65 1smg s SER 15 Ca 0.26 1.51 0.04 0.00 1.31 0.00 0.00 55.95 59.08 1smg s SER 15 Cb -0.15 -2.21 0.70 0.00 0.21 0.00 0.00 66.02 64.57 1smg s SER 15 CO 0.10 -2.45 2.00 -0.33 0.41 0.00 0.00 173.24 172.97 1smg h GLU 16 N -1.42 0.77 -0.10 12.44 4.39 -1.96 -0.84 114.58 127.86 1smg h GLU 16 Ca -0.48 -0.05 -0.11 0.00 0.34 0.00 0.00 59.36 59.07 1smg h GLU 16 Cb 1.27 -0.17 -0.01 0.00 -0.10 0.00 0.00 28.75 29.74 1smg h GLU 16 CO 0.55 0.51 -0.42 0.93 -1.16 0.00 0.00 179.01 179.41 1smg h GLU 17 N 0.79 0.22 0.13 2.33 5.08 -2.00 -2.48 114.58 118.65 1smg h GLU 17 Ca 0.25 -0.11 -0.01 0.00 -1.00 0.00 0.00 59.36 58.49 1smg h GLU 17 Cb 0.02 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.27 1smg h GLU 17 CO -0.06 0.61 -0.06 0.52 -1.00 0.00 0.00 179.01 179.01 1smg h MET 18 N 0.19 -0.16 -0.28 2.33 2.86 -1.52 -2.67 114.93 115.67 1smg h MET 18 Ca 0.02 0.01 0.08 0.00 -2.06 0.00 0.00 59.70 57.75 1smg h MET 18 Cb 0.82 0.04 -0.01 0.00 0.06 0.00 0.00 31.60 32.51 1smg h MET 18 CO 0.06 0.27 0.21 0.82 1.06 0.00 0.00 176.91 179.33 1smg h ILE 19 N -0.67 0.85 -0.30 -1.22 2.04 -1.35 0.55 117.51 117.41 1smg h ILE 19 Ca -0.02 0.00 -0.13 0.00 1.00 0.00 0.00 64.86 65.72 1smg h ILE 19 Cb 0.51 0.86 -0.01 0.00 -0.74 0.00 0.00 36.82 37.43 1smg h ILE 19 CO 0.03 0.00 -0.34 0.00 0.00 0.00 0.00 178.15 177.84 1smg h ALA 20 N 1.86 0.85 -0.17 1.87 0.00 -1.32 -2.20 119.26 120.15 1smg h ALA 20 Ca 0.13 -0.41 -0.16 0.00 0.00 0.00 0.00 54.91 54.47 1smg h ALA 20 Cb 0.54 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 1smg h ALA 20 CO -0.00 0.64 -0.57 1.49 0.00 0.00 0.00 179.25 180.80 1smg h GLU 21 N 0.55 0.53 -0.40 0.00 4.81 -0.58 -3.07 114.58 116.42 1smg h GLU 21 Ca 0.06 -0.34 -0.09 0.00 -0.13 0.00 0.00 59.36 58.85 1smg h GLU 21 Cb 0.84 0.04 -0.02 0.00 0.63 0.00 0.00 28.75 30.25 1smg h GLU 21 CO 0.07 0.95 -0.14 0.74 -0.73 0.00 0.00 179.01 179.91 1smg h PHE 22 N 0.40 0.81 0.00 0.92 0.04 -1.08 -2.38 116.94 115.65 1smg h PHE 22 Ca 0.00 -0.15 -0.00 0.00 2.80 0.00 0.00 57.97 60.62 1smg h PHE 22 Cb 1.12 -0.21 -0.00 0.00 2.20 0.00 0.00 35.95 39.06 1smg h PHE 22 CO 0.04 0.83 -0.01 -0.22 -0.60 0.00 0.00 178.31 178.35 1smg h LYS 23 N 0.66 0.00 0.16 1.51 3.11 -1.30 -1.17 116.57 119.54 1smg h LYS 23 Ca 0.11 0.00 -0.01 0.00 -2.81 0.00 0.00 60.65 57.94 1smg h LYS 23 Cb 0.61 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.84 1smg h LYS 23 CO 0.04 0.01 -0.07 0.00 -2.81 0.00 0.00 179.45 176.62 1smg h ALA 24 N 1.99 -0.21 0.00 5.00 0.00 -1.43 -2.46 119.26 122.15 1smg h ALA 24 Ca -0.00 -0.08 -0.08 0.00 0.00 0.00 0.00 54.91 54.76 1smg h ALA 24 Cb 0.03 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 1smg h ALA 24 CO 0.00 -0.58 -0.36 0.00 0.00 0.00 0.00 179.25 178.31 1smg h ALA 25 N 0.55 0.95 0.54 0.00 0.00 -1.53 -3.25 119.26 116.53 1smg h ALA 25 Ca -0.02 -0.33 -0.02 0.00 0.00 0.00 0.00 54.91 54.54 1smg h ALA 25 Cb 0.22 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.96 1smg h ALA 25 CO 0.04 0.45 -0.29 0.35 0.00 0.00 0.00 179.25 179.79 1smg h PHE 26 N 0.00 -0.76 -0.40 0.00 3.57 -0.85 -1.68 116.94 116.83 1smg h PHE 26 Ca -0.00 -0.01 0.12 0.00 3.53 0.00 0.00 57.97 61.60 1smg h PHE 26 Cb 0.94 0.26 -0.02 0.00 2.79 0.00 0.00 35.95 39.93 1smg h PHE 26 CO 0.00 -0.46 0.34 -0.44 -2.23 0.00 0.00 178.31 175.52 1smg h ASP 27 N -0.78 0.00 0.50 0.41 5.19 -1.48 -1.78 116.42 118.48 1smg h ASP 27 Ca -0.07 0.00 -0.02 0.00 -0.62 0.00 0.00 57.03 56.32 1smg h ASP 27 Cb 0.61 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 40.11 1smg h ASP 27 CO 0.10 0.00 -0.33 0.24 -3.12 0.00 0.00 179.24 176.13 1smg h MET 28 N 0.00 -0.77 -0.03 3.56 2.86 -1.35 -1.41 114.93 117.79 1smg h MET 28 Ca 0.19 0.05 0.00 0.00 -2.06 0.00 0.00 59.70 57.88 1smg h MET 28 Cb 0.87 0.17 0.00 0.00 0.06 0.00 0.00 31.60 32.71 1smg h MET 28 CO -0.00 -0.51 0.00 1.19 1.06 0.00 0.00 176.91 178.65 1smg n PHE 29 N -5.46 0.04 -2.96 -0.22 3.72 -0.80 -4.09 117.46 107.70 1smg n PHE 29 Ca -0.11 -0.02 -0.32 0.00 -0.05 0.00 0.00 57.45 56.94 1smg n PHE 29 Cb 0.36 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.87 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 -0.52 5.33 0.25 4.37 -0.08 -0.53 -4.60 116.55 120.76 1smg n ASP 30 Ca 0.10 -3.62 0.16 0.00 -1.51 0.00 0.00 54.79 49.92 1smg n ASP 30 Cb 0.08 -0.82 0.57 0.00 2.34 0.00 0.00 41.12 43.29 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 3.79 1.00 0.00 -1.67 0.00 -1.71 -2.41 119.26 118.26 1smg h ALA 31 Ca 0.26 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.17 1smg h ALA 31 Cb 0.50 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1smg h ALA 31 CO 0.97 0.00 0.00 -0.25 0.00 0.00 0.00 179.25 179.97 1smg n ASP 32 N -2.97 0.35 -1.92 0.00 8.00 -1.26 -4.88 116.55 113.86 1smg n ASP 32 Ca 0.01 0.54 -0.17 0.00 0.71 0.00 0.00 54.79 55.88 1smg n ASP 32 Cb 0.34 -0.63 -0.04 0.00 -0.02 0.00 0.00 41.12 40.77 1smg n ASP 32 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1smg n GLY 33 N 1.32 0.62 0.23 0.44 0.00 -0.91 -4.78 105.19 102.10 1smg n GLY 33 Ca 0.06 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.19 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 -0.59 -0.47 2.06 -0.02 0.00 -1.26 -4.85 105.19 100.05 1smg n GLY 34 Ca -0.18 -0.25 0.00 0.00 0.00 0.00 0.00 46.02 45.58 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 0.96 0.47 3.43 -0.02 0.00 -1.26 -4.99 105.19 103.78 1smg n GLY 35 Ca 0.16 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.04 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 -2.00 -0.54 0.21 1.61 1.47 -1.26 -3.67 116.67 112.49 1smg s ASP 36 Ca 0.00 0.95 0.10 0.00 1.18 0.00 0.00 52.55 54.77 1smg s ASP 36 Cb 0.00 0.96 -0.04 0.00 -0.34 0.00 0.00 42.92 43.50 1smg s ASP 36 CO 0.00 -0.27 -0.11 -0.51 0.68 0.00 0.00 175.17 174.96 1smg s ILE 37 N -0.07 3.02 0.30 2.11 -1.16 -0.62 -4.88 121.20 119.91 1smg s ILE 37 Ca -0.03 -1.85 -0.29 0.00 -0.51 0.00 0.00 60.65 57.97 1smg s ILE 37 Cb -0.03 -2.52 -0.11 0.00 0.61 0.00 0.00 42.46 40.41 1smg s ILE 37 CO 0.02 -0.19 1.44 -0.44 -2.81 0.00 0.00 174.94 172.97 1smg s SER 38 N -3.03 6.57 0.62 4.50 0.01 -1.26 -3.10 113.70 118.00 1smg s SER 38 Ca 0.26 2.80 0.34 0.00 1.31 0.00 0.00 55.95 60.66 1smg s SER 38 Cb -0.08 -2.64 2.01 0.00 0.21 0.00 0.00 66.02 65.52 1smg s SER 38 CO 0.15 -0.73 2.28 0.71 0.41 0.00 0.00 173.24 176.06 1smg h THR 39 N 3.27 0.35 -0.91 1.44 1.35 -1.94 -1.20 112.91 115.27 1smg h THR 39 Ca -0.48 0.00 -0.02 0.00 -0.55 0.00 0.00 66.41 65.37 1smg h THR 39 Cb 1.22 0.98 -0.04 0.00 -1.73 0.00 0.00 68.15 68.58 1smg h THR 39 CO 0.72 0.00 0.51 0.07 -0.25 0.00 0.00 175.52 176.57 1smg h LYS 40 N 0.00 1.27 0.00 4.72 2.10 -1.98 -0.36 116.57 122.31 1smg h LYS 40 Ca 0.01 -0.14 0.00 0.00 -2.00 0.00 0.00 60.65 58.51 1smg h LYS 40 Cb 0.05 -0.25 0.00 0.00 -0.90 0.00 0.00 32.23 31.13 1smg h LYS 40 CO -0.00 0.92 0.00 0.00 -2.00 0.00 0.00 179.45 178.37 1smg n ALA 41 N -2.41 2.25 -0.06 0.07 0.00 -0.47 -3.56 120.51 116.34 1smg n ALA 41 Ca 0.10 -0.09 -0.11 0.00 0.00 0.00 0.00 53.44 53.34 1smg n ALA 41 Cb 0.09 -1.44 -0.04 0.00 0.00 0.00 0.00 19.45 18.06 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 0.29 -0.99 0.00 5.85 -0.93 -0.83 115.31 118.70 1smg h LEU 42 Ca 0.00 -0.17 0.30 0.00 0.84 0.00 0.00 57.88 58.85 1smg h LEU 42 Cb 0.46 -0.08 -0.14 0.00 0.37 0.00 0.00 40.66 41.27 1smg h LEU 42 CO 0.00 0.39 0.55 1.23 -0.34 0.00 0.00 178.44 180.27 1smg h GLY 43 N 0.18 1.99 1.53 3.75 0.00 -1.61 0.90 103.07 109.81 1smg h GLY 43 Ca 0.07 -0.24 -0.22 0.00 0.00 0.00 0.00 47.33 46.94 1smg h GLY 43 CO -0.00 -0.43 -0.90 -0.84 0.00 0.00 0.00 176.54 174.36 1smg h THR 44 N 0.37 1.39 0.02 4.70 2.02 -1.62 -2.73 112.91 117.06 1smg h THR 44 Ca 0.70 -2.38 0.03 0.00 0.77 0.00 0.00 66.41 65.54 1smg h THR 44 Cb 1.54 2.35 -0.05 0.00 -1.74 0.00 0.00 68.15 70.26 1smg h THR 44 CO -0.58 0.71 -0.33 0.58 0.37 0.00 0.00 175.52 176.27 1smg h VAL 45 N 0.25 0.29 0.00 3.16 2.07 0.22 0.22 116.25 122.46 1smg h VAL 45 Ca -0.07 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.45 1smg h VAL 45 Cb 1.53 0.29 0.00 0.00 -1.52 0.00 0.00 31.29 31.59 1smg h VAL 45 CO 0.16 0.00 0.00 0.00 0.02 0.00 0.00 177.57 177.75 1smg h MET 46 N -0.49 0.00 0.42 1.57 -0.00 -1.37 -3.20 114.93 111.86 1smg h MET 46 Ca 0.06 0.00 -0.01 0.00 -0.00 0.00 0.00 59.70 59.75 1smg h MET 46 Cb 0.57 0.00 -0.03 0.00 -0.00 0.00 0.00 31.60 32.14 1smg h MET 46 CO -0.26 0.00 -0.51 -0.09 -0.00 0.00 0.00 176.91 176.05 1smg h ARG 47 N 0.00 -0.92 0.00 -0.10 2.43 -0.23 -0.70 114.38 114.86 1smg h ARG 47 Ca 0.00 0.06 0.00 0.00 -0.81 0.00 0.00 59.98 59.23 1smg h ARG 47 Cb 0.33 0.21 0.00 0.00 -0.42 0.00 0.00 29.97 30.09 1smg h ARG 47 CO 0.00 -0.61 0.00 0.00 -1.51 0.00 0.00 179.97 177.85 1smg h MET 48 N -0.95 0.00 -0.03 0.20 -0.00 -1.54 -2.51 114.93 110.09 1smg h MET 48 Ca -0.05 0.00 -0.08 0.00 -0.00 0.00 0.00 59.70 59.57 1smg h MET 48 Cb 0.85 0.00 -0.01 0.00 -0.00 0.00 0.00 31.60 32.44 1smg h MET 48 CO -0.11 0.00 -0.36 -0.07 -0.00 0.00 0.00 176.91 176.37 1smg h LEU 49 N 0.00 0.06 0.00 -0.10 -0.00 -1.15 -3.46 115.31 110.66 1smg h LEU 49 Ca 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 57.88 57.86 1smg h LEU 49 Cb 0.40 -0.02 0.00 0.00 -0.00 0.00 0.00 40.66 41.04 1smg h LEU 49 CO 0.00 0.42 0.00 0.61 -0.00 0.00 0.00 178.44 179.47 1smg n GLY 50 N -0.46 1.13 3.17 0.83 0.00 -0.84 -5.10 105.19 103.93 1smg n GLY 50 Ca -0.02 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.88 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 0.58 -0.44 1.61 -0.21 -0.99 -5.05 119.66 115.16 1smg s GLN 51 Ca 0.00 -0.32 0.07 0.00 0.02 0.00 0.00 55.36 55.13 1smg s GLN 51 Cb 0.00 0.25 0.23 0.00 1.00 0.00 0.00 33.01 34.48 1smg s GLN 51 CO 0.00 -0.15 0.64 -1.71 -2.12 0.00 0.00 175.29 171.95 1smg n ASN 52 N 1.33 -1.38 -4.85 5.90 5.15 -1.26 -3.76 115.26 116.39 1smg n ASN 52 Ca -0.22 -2.87 -0.30 0.00 -0.60 0.00 0.00 54.58 50.60 1smg n ASN 52 Cb 0.56 0.47 0.08 0.00 -0.53 0.00 0.00 39.78 40.36 1smg n ASN 52 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 1smg s PRO 53 N -0.12 2.19 0.41 1.20 0.04 -1.26 -5.07 135.00 132.39 1smg s PRO 53 Ca 0.33 0.40 -0.00 0.00 0.04 0.00 0.00 61.00 61.77 1smg s PRO 53 Cb 0.15 -1.95 -0.02 0.00 0.04 0.00 0.00 34.50 32.72 1smg s PRO 53 CO -0.16 -1.49 0.64 -0.08 0.04 0.00 0.00 177.00 175.94 1smg s THR 54 N -3.35 4.54 0.66 1.26 -1.32 -1.26 -4.93 115.64 111.24 1smg s THR 54 Ca 0.61 -0.40 0.32 0.00 -1.21 0.00 0.00 61.69 61.00 1smg s THR 54 Cb -0.12 -3.68 0.32 0.00 -1.51 0.00 0.00 72.50 67.52 1smg s THR 54 CO 0.52 -0.48 1.98 0.11 -2.21 0.00 0.00 174.62 174.53 1smg h LYS 55 N 0.52 0.00 0.00 7.08 6.56 -1.98 -1.91 116.57 126.84 1smg h LYS 55 Ca -0.48 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.11 1smg h LYS 55 Cb 1.23 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.89 1smg h LYS 55 CO 0.59 0.00 0.00 -1.91 -2.06 0.00 0.00 179.45 176.07 1smg n GLU 56 N -3.00 0.00 0.20 3.15 2.13 -1.26 -1.80 120.64 120.06 1smg n GLU 56 Ca -0.01 0.14 0.14 0.00 0.66 0.00 0.00 57.16 58.09 1smg n GLU 56 Cb 0.36 -1.12 0.72 0.00 0.27 0.00 0.00 31.44 31.68 1smg n GLU 56 CO 0.00 0.00 0.00 1.05 -0.41 0.00 0.00 177.13 177.77 1smg h GLU 57 N 0.00 0.00 0.23 5.31 4.11 -1.93 -2.50 114.58 119.80 1smg h GLU 57 Ca 0.00 0.00 -0.01 0.00 0.07 0.00 0.00 59.36 59.42 1smg h GLU 57 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1smg h GLU 57 CO 0.00 0.00 -0.11 1.25 0.07 0.00 0.00 179.01 180.22 1smg h LEU 58 N 0.00 -0.26 -0.31 3.06 5.85 -1.16 -1.07 115.31 121.43 1smg h LEU 58 Ca 0.00 -0.23 0.06 0.00 0.84 0.00 0.00 57.88 58.55 1smg h LEU 58 Cb 0.02 0.07 -0.05 0.00 0.37 0.00 0.00 40.66 41.06 1smg h LEU 58 CO 0.00 0.12 -0.03 -0.78 -0.34 0.00 0.00 178.44 177.41 1smg h ASP 59 N -0.67 -0.18 -0.71 1.25 3.58 -0.88 -0.75 116.42 118.06 1smg h ASP 59 Ca -0.03 0.08 0.01 0.00 0.42 0.00 0.00 57.03 57.50 1smg h ASP 59 Cb 0.47 0.15 -0.04 0.00 1.72 0.00 0.00 39.33 41.63 1smg h ASP 59 CO 0.05 -0.05 0.47 0.00 -2.88 0.00 0.00 179.24 176.83 1smg h ALA 60 N 1.28 1.50 -0.62 -0.78 0.00 -1.56 -2.04 119.26 117.04 1smg h ALA 60 Ca 0.15 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.99 1smg h ALA 60 Cb 0.21 -0.29 -0.03 0.00 0.00 0.00 0.00 17.79 17.68 1smg h ALA 60 CO -0.27 0.46 0.33 0.82 0.00 0.00 0.00 179.25 180.59 1smg h ILE 61 N 0.96 1.20 -0.18 0.00 2.04 0.20 -2.00 117.51 119.73 1smg h ILE 61 Ca 0.26 -0.53 0.00 0.00 1.00 0.00 0.00 64.86 65.59 1smg h ILE 61 Cb -0.11 0.42 -0.01 0.00 -0.74 0.00 0.00 36.82 36.38 1smg h ILE 61 CO -0.06 0.23 0.12 0.40 0.00 0.00 0.00 178.15 178.84 1smg h ILE 62 N 0.85 1.06 0.00 -0.67 2.04 -0.60 -0.38 117.51 119.81 1smg h ILE 62 Ca 0.22 -0.13 0.00 0.00 1.00 0.00 0.00 64.86 65.94 1smg h ILE 62 Cb 0.06 0.82 0.00 0.00 -0.74 0.00 0.00 36.82 36.96 1smg h ILE 62 CO -0.03 0.06 0.00 1.21 0.00 0.00 0.00 178.15 179.39 1smg n GLU 63 N -4.95 0.01 0.01 2.37 4.07 -1.00 -1.69 120.64 119.46 1smg n GLU 63 Ca -0.04 0.32 0.11 0.00 -0.06 0.00 0.00 57.16 57.49 1smg n GLU 63 Cb 0.04 -1.50 -0.13 0.00 -0.06 0.00 0.00 31.44 29.79 1smg n GLU 63 CO 0.00 0.00 0.00 0.39 -0.06 0.00 0.00 177.13 177.46 1smg n GLU 64 N -1.49 0.61 -0.04 5.31 1.02 -0.28 -4.28 120.64 121.49 1smg n GLU 64 Ca 0.03 -0.12 -0.08 0.00 -0.02 0.00 0.00 57.16 56.97 1smg n GLU 64 Cb 0.12 -1.58 -0.14 0.00 -0.02 0.00 0.00 31.44 29.82 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 -2.29 1.47 -2.04 2.62 0.31 -0.46 -4.51 118.33 113.43 1smg n VAL 65 Ca -0.03 -0.80 -0.42 0.00 -0.01 0.00 0.00 64.34 63.08 1smg n VAL 65 Cb 0.55 -0.82 0.00 0.00 -0.91 0.00 0.00 33.84 32.66 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 -2.93 4.38 0.12 4.52 8.00 -0.73 -4.68 116.55 125.23 1smg n ASP 66 Ca -0.20 -2.93 0.11 0.00 0.71 0.00 0.00 54.79 52.47 1smg n ASP 66 Cb 1.05 -1.61 0.48 0.00 -0.02 0.00 0.00 41.12 41.02 1smg n ASP 66 CO 0.00 0.00 0.00 -1.84 -0.39 0.00 0.00 177.20 174.97 1smg n GLU 67 N 5.61 0.15 -0.05 -1.24 -0.00 -1.26 -2.05 120.64 121.80 1smg n GLU 67 Ca 0.47 0.48 0.01 0.00 -0.00 0.00 0.00 57.16 58.12 1smg n GLU 67 Cb 0.39 -1.85 -0.14 0.00 -0.00 0.00 0.00 31.44 29.84 1smg n GLU 67 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.13 176.73 1smg n ASP 68 N -2.14 0.76 -0.03 -1.84 5.68 -1.26 -4.99 116.55 112.73 1smg n ASP 68 Ca 0.01 0.00 -0.00 0.00 -0.50 0.00 0.00 54.79 54.30 1smg n ASP 68 Cb 0.15 1.40 -0.00 0.00 -1.14 0.00 0.00 41.12 41.53 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 1.69 0.38 0.29 6.12 0.00 -0.87 -4.91 105.19 107.89 1smg n GLY 69 Ca -0.15 -1.00 0.18 0.00 0.00 0.00 0.00 46.02 45.05 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 0.00 0.00 0.00 1.61 4.64 -1.94 -3.45 113.55 114.40 1smg h SER 70 Ca -0.01 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.31 1smg h SER 70 Cb 0.44 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.53 1smg h SER 70 CO 0.01 0.03 0.00 0.61 -0.87 0.00 0.00 176.83 176.61 1smg n GLY 71 N -0.39 0.75 3.08 -0.77 0.00 -1.26 -5.03 105.19 101.56 1smg n GLY 71 Ca -0.01 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.93 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 -2.73 0.17 -0.12 2.61 -4.23 -1.26 -4.73 115.64 105.35 1smg s THR 72 Ca 0.00 -1.42 -0.00 0.00 -1.18 0.00 0.00 61.69 59.09 1smg s THR 72 Cb 0.00 -1.11 -0.02 0.00 1.34 0.00 0.00 72.50 72.71 1smg s THR 72 CO 0.00 -0.78 -0.12 -0.63 -0.54 0.00 0.00 174.62 172.55 1smg s ILE 73 N -3.11 3.19 0.43 2.99 -1.09 -1.18 -4.93 121.20 117.49 1smg s ILE 73 Ca -0.01 -0.62 0.08 0.00 -2.23 0.00 0.00 60.65 57.87 1smg s ILE 73 Cb 0.02 -2.34 0.01 0.00 -1.58 0.00 0.00 42.46 38.57 1smg s ILE 73 CO -0.07 0.53 0.55 -1.81 -1.23 0.00 0.00 174.94 172.91 1smg s ASP 74 N 0.20 5.51 0.46 3.58 1.01 -1.26 -1.59 116.67 124.59 1smg s ASP 74 Ca -0.07 -0.51 0.21 0.00 0.71 0.00 0.00 52.55 52.89 1smg s ASP 74 Cb -0.15 -0.57 1.21 0.00 1.01 0.00 0.00 42.92 44.42 1smg s ASP 74 CO 0.05 -0.79 1.90 0.15 0.21 0.00 0.00 175.17 176.69 1smg h PHE 75 N 0.67 0.33 -0.03 4.23 3.57 -1.99 0.20 116.94 123.93 1smg h PHE 75 Ca -0.39 0.01 -0.15 0.00 3.53 0.00 0.00 57.97 60.96 1smg h PHE 75 Cb 1.28 -0.10 -0.02 0.00 2.79 0.00 0.00 35.95 39.90 1smg h PHE 75 CO 0.43 0.10 -0.68 1.05 -2.23 0.00 0.00 178.31 176.97 1smg h GLU 76 N 0.26 0.13 0.00 1.11 4.11 -1.93 -3.05 114.58 115.21 1smg h GLU 76 Ca 0.40 -0.11 -0.03 0.00 0.07 0.00 0.00 59.36 59.69 1smg h GLU 76 Cb 1.16 0.02 -0.00 0.00 0.50 0.00 0.00 28.75 30.43 1smg h GLU 76 CO -0.10 0.76 -0.40 0.93 0.07 0.00 0.00 179.01 180.28 1smg h GLU 77 N 0.09 0.00 -0.10 1.06 5.08 -1.05 -3.32 114.58 116.34 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 1.22 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.46 1smg h GLU 77 CO 0.10 0.12 -0.04 0.35 -1.00 0.00 0.00 179.01 178.53 1smg h PHE 78 N 0.00 0.24 -1.11 4.33 3.04 -0.92 -2.66 116.94 119.86 1smg h PHE 78 Ca -0.01 -0.06 0.32 0.00 3.98 0.00 0.00 57.97 62.20 1smg h PHE 78 Cb 1.11 -0.06 -0.05 0.00 2.56 0.00 0.00 35.95 39.52 1smg h PHE 78 CO 0.00 0.55 0.79 -0.07 -2.02 0.00 0.00 178.31 177.57 1smg h LEU 79 N -0.14 0.04 0.16 0.59 3.38 -1.64 0.20 115.31 117.90 1smg h LEU 79 Ca 0.02 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.99 1smg h LEU 79 Cb 0.49 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.24 1smg h LEU 79 CO 0.01 0.01 -0.08 0.58 0.09 0.00 0.00 178.44 179.05 1smg h VAL 80 N 0.03 0.95 -1.01 1.22 2.07 -1.62 -2.77 116.25 115.13 1smg h VAL 80 Ca 0.54 -0.96 0.13 0.00 0.82 0.00 0.00 66.70 67.23 1smg h VAL 80 Cb 2.08 1.49 -0.09 0.00 -1.52 0.00 0.00 31.29 33.26 1smg h VAL 80 CO -0.03 0.21 0.63 -0.03 0.02 0.00 0.00 177.57 178.37 1smg h MET 81 N -0.72 0.92 0.85 1.57 1.85 -0.88 0.20 114.93 118.72 1smg h MET 81 Ca -0.02 -0.06 -0.04 0.00 -0.61 0.00 0.00 59.70 58.97 1smg h MET 81 Cb 0.51 -0.21 0.00 0.00 0.43 0.00 0.00 31.60 32.34 1smg h MET 81 CO 0.04 0.61 -0.44 0.52 -0.40 0.00 0.00 176.91 177.24 1smg h MET 82 N 0.95 -1.14 0.00 0.39 2.07 -1.32 -1.47 114.93 114.42 1smg h MET 82 Ca 0.52 0.08 0.00 0.00 -2.07 0.00 0.00 59.70 58.22 1smg h MET 82 Cb 0.57 0.26 0.00 0.00 -1.87 0.00 0.00 31.60 30.56 1smg h MET 82 CO -0.29 -0.76 0.00 0.28 1.07 0.00 0.00 176.91 177.21 1smg n VAL 83 N -5.61 0.88 0.12 -2.22 0.31 -0.93 -2.68 118.33 108.21 1smg n VAL 83 Ca -0.15 0.22 0.08 0.00 -0.01 0.00 0.00 64.34 64.48 1smg n VAL 83 Cb 0.48 -1.01 0.43 0.00 -0.91 0.00 0.00 33.84 32.83 1smg n VAL 83 CO 0.00 0.00 0.00 -1.14 -1.32 0.00 0.00 176.83 174.37 1smg n ARG 84 N -1.38 0.10 0.00 5.55 3.00 0.66 -2.79 116.66 121.80 1smg n ARG 84 Ca 0.05 0.60 0.00 0.00 -0.00 0.00 0.00 57.85 58.49 1smg n ARG 84 Cb 0.12 -1.86 0.00 0.00 0.00 0.00 0.00 32.46 30.72 1smg n ARG 84 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.63 178.67 1smg n GLN 85 N -2.06 0.00 0.00 -0.14 6.02 -1.10 -4.80 117.38 115.30 1smg n GLN 85 Ca -0.01 0.00 0.09 0.00 -0.01 0.00 0.00 57.00 57.07 1smg n GLN 85 Cb 0.05 -0.44 0.49 0.00 1.02 0.00 0.00 30.24 31.35 1smg n GLN 85 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1smg n MET 86 N -1.06 0.38 0.30 -1.09 0.00 -1.09 -3.02 117.12 111.54 1smg n MET 86 Ca 0.00 0.07 0.19 0.00 0.00 0.00 0.00 57.70 57.97 1smg n MET 86 Cb 0.00 -1.50 1.02 0.00 0.00 0.00 0.00 33.22 32.74 1smg n MET 86 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 175.97 177.54 1smg h LYS 87 N 0.00 0.00 -0.09 3.17 2.10 -1.77 -3.38 116.57 116.60 1smg h LYS 87 Ca 0.00 0.00 0.11 0.00 -2.00 0.00 0.00 60.65 58.76 1smg h LYS 87 Cb 0.10 0.00 -0.16 0.00 -0.90 0.00 0.00 32.23 31.27 1smg h LYS 87 CO 0.00 0.00 -0.07 -2.00 -2.00 0.00 0.00 179.45 175.38 1smg s GLU 88 N -4.32 0.08 -0.39 0.07 2.12 -1.17 -5.02 118.70 110.08 1smg s GLU 88 Ca -0.05 -0.05 0.00 0.00 0.36 0.00 0.00 54.97 55.24 1smg s GLU 88 Cb 0.13 0.00 0.36 0.00 0.26 0.00 0.00 34.13 34.88 1smg s GLU 88 CO 0.44 -0.11 1.86 -3.47 -0.54 0.00 0.00 175.26 173.44 1smg n ASP 89 N 3.18 5.59 0.00 -1.70 2.03 -1.26 -5.08 116.55 119.30 1smg n ASP 89 Ca 0.07 -3.23 0.00 0.00 0.52 0.00 0.00 54.79 52.15 1smg n ASP 89 Cb 0.65 -0.91 0.00 0.00 -0.72 0.00 0.00 41.12 40.14 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28