#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 0.00 -3.94 0.00 7.64 -1.26 -4.16 113.62 111.90 1smg n SER 2 Ca 0.00 0.00 -0.31 0.00 1.01 0.00 0.00 58.87 59.57 1smg n SER 2 Cb 0.00 0.00 -0.15 0.00 -1.01 0.00 0.00 64.21 63.05 1smg n SER 2 CO 0.00 0.00 0.00 -0.04 -3.01 0.00 0.00 175.04 171.99 1smg s MET 3 N 0.00 1.42 0.60 1.43 1.00 -1.26 -5.11 119.30 117.39 1smg s MET 3 Ca 0.00 -1.39 -0.19 0.00 0.00 0.00 0.00 55.69 54.11 1smg s MET 3 Cb 0.00 -2.72 -0.03 0.00 0.00 0.00 0.00 34.83 32.08 1smg s MET 3 CO 0.00 -0.81 1.30 0.95 0.00 0.00 0.00 175.02 176.45 1smg s THR 4 N 1.23 2.17 0.16 2.05 -4.23 -1.26 -4.85 115.64 110.91 1smg s THR 4 Ca 0.04 0.12 0.34 0.00 -1.18 0.00 0.00 61.69 61.00 1smg s THR 4 Cb -0.19 -3.05 0.36 0.00 1.34 0.00 0.00 72.50 70.96 1smg s THR 4 CO -0.11 -0.02 2.03 0.44 -0.54 0.00 0.00 174.62 176.42 1smg h ASP 5 N 0.93 0.00 0.30 3.99 3.32 -1.98 -2.75 116.42 120.24 1smg h ASP 5 Ca -0.51 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 56.54 1smg h ASP 5 Cb 1.32 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.85 1smg h ASP 5 CO 0.55 0.00 -0.25 1.56 -1.72 0.00 0.00 179.24 179.38 1smg h GLN 6 N 0.00 -0.54 0.00 3.56 4.20 -2.01 -1.20 115.11 119.13 1smg h GLN 6 Ca 0.00 0.04 0.00 0.00 0.06 0.00 0.00 58.65 58.75 1smg h GLN 6 Cb 0.20 0.12 0.00 0.00 0.30 0.00 0.00 27.48 28.10 1smg h GLN 6 CO 0.00 -0.36 0.00 1.96 -0.67 0.00 0.00 178.83 179.76 1smg h GLN 7 N -0.56 0.00 -0.18 1.46 4.20 -1.83 -2.74 115.11 115.45 1smg h GLN 7 Ca -0.02 0.00 -0.16 0.00 0.06 0.00 0.00 58.65 58.54 1smg h GLN 7 Cb 0.50 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.27 1smg h GLN 7 CO -0.02 0.00 -0.54 0.00 -0.67 0.00 0.00 178.83 177.60 1smg h ALA 8 N 2.33 0.72 0.12 3.87 0.00 -1.08 -2.13 119.26 123.10 1smg h ALA 8 Ca 0.00 -0.51 -0.28 0.00 0.00 0.00 0.00 54.91 54.12 1smg h ALA 8 Cb 0.74 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.44 1smg h ALA 8 CO 0.00 0.68 -1.45 1.49 0.00 0.00 0.00 179.25 179.97 1smg h GLU 9 N 0.42 0.26 0.79 0.00 4.81 -1.22 -3.07 114.58 116.56 1smg h GLU 9 Ca 0.01 -0.44 -0.04 0.00 -0.13 0.00 0.00 59.36 58.76 1smg h GLU 9 Cb 1.07 0.16 0.00 0.00 0.63 0.00 0.00 28.75 30.62 1smg h GLU 9 CO 0.10 1.21 -0.41 0.00 -0.73 0.00 0.00 179.01 179.18 1smg h ALA 10 N -0.03 -1.28 -0.25 2.92 0.00 -1.55 -0.76 119.26 118.31 1smg h ALA 10 Ca -0.31 -0.24 0.07 0.00 0.00 0.00 0.00 54.91 54.44 1smg h ALA 10 Cb 1.80 0.47 -0.01 0.00 0.00 0.00 0.00 17.79 20.05 1smg h ALA 10 CO 0.07 -1.21 0.24 -0.09 0.00 0.00 0.00 179.25 178.26 1smg h ARG 11 N -1.10 0.00 -0.17 0.00 2.43 -1.57 0.91 114.38 114.88 1smg h ARG 11 Ca -0.11 0.00 -0.15 0.00 -0.81 0.00 0.00 59.98 58.91 1smg h ARG 11 Cb 0.85 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.39 1smg h ARG 11 CO 0.16 0.00 -0.53 0.00 -1.51 0.00 0.00 179.97 178.08 1smg h ALA 12 N 1.76 0.75 0.00 2.80 0.00 -1.27 -2.95 119.26 120.35 1smg h ALA 12 Ca 0.12 -0.50 0.00 0.00 0.00 0.00 0.00 54.91 54.53 1smg h ALA 12 Cb 0.60 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.30 1smg h ALA 12 CO -0.00 0.68 -0.57 0.34 0.00 0.00 0.00 179.25 179.71 1smg n PHE 13 N -3.96 0.46 -3.19 0.00 -0.00 0.10 -4.86 117.46 106.00 1smg n PHE 13 Ca -0.03 0.13 -0.34 0.00 -0.00 0.00 0.00 57.45 57.22 1smg n PHE 13 Cb 0.59 -0.59 -0.06 0.00 -0.00 0.00 0.00 39.48 39.42 1smg n PHE 13 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.76 176.25 1smg s LEU 14 N -3.99 4.17 -0.11 -2.13 1.43 0.03 -5.06 118.68 113.02 1smg s LEU 14 Ca 0.07 1.24 -0.08 0.00 -1.03 0.00 0.00 54.13 54.33 1smg s LEU 14 Cb 0.14 -3.82 -0.04 0.00 0.03 0.00 0.00 46.19 42.50 1smg s LEU 14 CO 0.71 -0.10 0.17 -0.44 0.23 0.00 0.00 176.35 176.92 1smg s SER 15 N -2.08 6.43 0.63 2.29 0.01 -1.26 -4.91 113.70 114.81 1smg s SER 15 Ca 0.49 0.52 0.29 0.00 1.31 0.00 0.00 55.95 58.55 1smg s SER 15 Cb -0.12 -2.09 1.56 0.00 0.21 0.00 0.00 66.02 65.57 1smg s SER 15 CO 0.19 0.38 1.87 -0.08 0.41 0.00 0.00 173.24 176.01 1smg h GLU 16 N 5.08 0.00 -0.14 12.44 4.81 -1.97 -0.44 114.58 134.35 1smg h GLU 16 Ca -0.54 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 58.67 1smg h GLU 16 Cb 1.22 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.60 1smg h GLU 16 CO 0.60 0.00 0.01 0.93 -0.73 0.00 0.00 179.01 179.82 1smg h GLU 17 N 0.00 0.24 0.00 1.92 5.08 -2.01 -2.44 114.58 117.38 1smg h GLU 17 Ca 0.00 -0.07 -0.07 0.00 -1.00 0.00 0.00 59.36 58.22 1smg h GLU 17 Cb 0.63 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.84 1smg h GLU 17 CO 0.00 0.46 -0.36 1.98 -1.00 0.00 0.00 179.01 180.09 1smg h MET 18 N -0.00 0.00 -0.96 2.33 4.05 -1.53 -3.34 114.93 115.49 1smg h MET 18 Ca 0.04 0.00 0.29 0.00 -0.28 0.00 0.00 59.70 59.75 1smg h MET 18 Cb 0.34 0.00 -0.15 0.00 -0.80 0.00 0.00 31.60 30.99 1smg h MET 18 CO 0.01 0.96 0.43 0.82 0.23 0.00 0.00 176.91 179.36 1smg h ILE 19 N -1.00 0.29 0.30 1.77 2.04 -1.39 0.44 117.51 119.96 1smg h ILE 19 Ca -0.10 -0.09 0.00 0.00 1.00 0.00 0.00 64.86 65.68 1smg h ILE 19 Cb 1.06 0.00 -0.03 0.00 -0.74 0.00 0.00 36.82 37.11 1smg h ILE 19 CO -0.06 0.05 -0.40 0.00 0.00 0.00 0.00 178.15 177.74 1smg h ALA 20 N 1.84 -0.81 0.00 1.87 0.00 -1.55 -0.02 119.26 120.59 1smg h ALA 20 Ca 0.67 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.46 1smg h ALA 20 Cb 1.47 0.61 0.00 0.00 0.00 0.00 0.00 17.79 19.87 1smg h ALA 20 CO -0.64 -1.00 0.00 0.93 0.00 0.00 0.00 179.25 178.54 1smg h GLU 21 N -0.75 0.00 -0.28 0.00 5.08 -1.12 -2.48 114.58 115.03 1smg h GLU 21 Ca -0.01 0.00 -0.18 0.00 -1.00 0.00 0.00 59.36 58.17 1smg h GLU 21 Cb 0.70 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.95 1smg h GLU 21 CO -0.13 0.00 -0.52 0.74 -1.00 0.00 0.00 179.01 178.10 1smg h PHE 22 N 0.00 1.07 0.00 4.33 -1.00 0.84 -2.88 116.94 119.30 1smg h PHE 22 Ca 0.00 -0.38 -0.02 0.00 2.81 0.00 0.00 57.97 60.38 1smg h PHE 22 Cb 0.23 -0.20 -0.00 0.00 3.61 0.00 0.00 35.95 39.59 1smg h PHE 22 CO 0.00 1.20 -0.11 -0.22 -1.61 0.00 0.00 178.31 177.57 1smg h LYS 23 N 0.62 0.00 -0.48 1.51 3.11 -0.89 -1.89 116.57 118.55 1smg h LYS 23 Ca 0.01 0.00 -0.08 0.00 -2.81 0.00 0.00 60.65 57.78 1smg h LYS 23 Cb 1.13 0.00 -0.02 0.00 -1.00 0.00 0.00 32.23 32.34 1smg h LYS 23 CO 0.12 0.11 0.00 0.00 -2.81 0.00 0.00 179.45 176.87 1smg h ALA 24 N 1.89 0.65 0.00 5.00 0.00 -1.54 -2.77 119.26 122.49 1smg h ALA 24 Ca -0.00 -0.28 -0.09 0.00 0.00 0.00 0.00 54.91 54.54 1smg h ALA 24 Cb 0.32 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 1smg h ALA 24 CO 0.01 0.45 -0.44 0.00 0.00 0.00 0.00 179.25 179.28 1smg h ALA 25 N 0.93 0.76 0.74 0.00 0.00 -1.45 -3.28 119.26 116.95 1smg h ALA 25 Ca 0.14 -0.40 -0.04 0.00 0.00 0.00 0.00 54.91 54.62 1smg h ALA 25 Cb 0.51 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.23 1smg h ALA 25 CO 0.02 0.54 -0.39 0.35 0.00 0.00 0.00 179.25 179.78 1smg h PHE 26 N 0.00 -1.01 0.00 0.00 3.57 -1.07 -1.36 116.94 117.07 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 1.25 0.34 0.00 0.00 2.79 0.00 0.00 35.95 40.33 1smg h PHE 26 CO 0.00 -0.61 0.29 0.38 -2.23 0.00 0.00 178.31 176.14 1smg h ASP 27 N -1.03 0.00 0.14 0.41 3.04 -1.64 -1.07 116.42 116.27 1smg h ASP 27 Ca -0.10 0.00 -0.01 0.00 -3.24 0.00 0.00 57.03 53.68 1smg h ASP 27 Cb 0.80 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 39.10 1smg h ASP 27 CO 0.15 0.00 -0.07 -0.03 -2.04 0.00 0.00 179.24 177.25 1smg h MET 28 N 0.00 -0.18 0.00 4.15 4.05 -1.30 0.11 114.93 121.75 1smg h MET 28 Ca 0.00 0.01 -0.09 0.00 -0.28 0.00 0.00 59.70 59.34 1smg h MET 28 Cb 0.58 0.04 -0.01 0.00 -0.80 0.00 0.00 31.60 31.41 1smg h MET 28 CO 0.00 -0.11 -0.61 0.74 0.23 0.00 0.00 176.91 177.16 1smg h PHE 29 N -0.21 0.00 -2.27 1.39 0.04 -1.18 -3.35 116.94 111.36 1smg h PHE 29 Ca -0.02 0.00 -0.59 0.00 2.80 0.00 0.00 57.97 60.16 1smg h PHE 29 Cb 0.16 0.00 -0.42 0.00 2.20 0.00 0.00 35.95 37.89 1smg h PHE 29 CO -0.06 0.38 -0.64 -3.47 -0.60 0.00 0.00 178.31 173.92 1smg n ASP 30 N -3.10 4.52 0.00 2.17 2.03 -0.68 -4.80 116.55 116.68 1smg n ASP 30 Ca 0.00 -3.69 0.00 0.00 0.52 0.00 0.00 54.79 51.62 1smg n ASP 30 Cb 0.70 -0.56 0.00 0.00 -0.72 0.00 0.00 41.12 40.54 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1smg n ALA 31 N -0.25 -0.13 -1.49 -1.67 0.00 0.36 -4.59 120.51 112.74 1smg n ALA 31 Ca 0.31 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.75 1smg n ALA 31 Cb 0.40 0.22 0.00 0.00 0.00 0.00 0.00 19.45 20.06 1smg n ALA 31 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1smg n ASP 32 N -1.80 0.00 -0.58 0.00 2.03 -1.26 -4.94 116.55 110.00 1smg n ASP 32 Ca 0.00 0.00 0.06 0.00 0.52 0.00 0.00 54.79 55.37 1smg n ASP 32 Cb 0.00 0.00 -0.02 0.00 -0.72 0.00 0.00 41.12 40.38 1smg n ASP 32 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1smg n GLY 33 N 3.62 -0.71 1.07 0.27 0.00 -1.26 -3.41 105.19 104.77 1smg n GLY 33 Ca 0.00 -0.48 0.03 0.00 0.00 0.00 0.00 46.02 45.57 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 -1.58 2.11 0.07 -0.02 0.00 -1.26 -4.75 105.19 99.77 1smg n GLY 34 Ca 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 46.02 45.65 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 0.25 1.25 3.57 -0.02 0.00 -1.22 -5.10 105.19 103.91 1smg n GLY 35 Ca 0.11 -0.03 -0.13 0.00 0.00 0.00 0.00 46.02 45.97 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 -2.04 -0.50 0.20 1.61 1.47 -1.26 -4.20 116.67 111.95 1smg s ASP 36 Ca 0.00 0.62 0.07 0.00 1.18 0.00 0.00 52.55 54.42 1smg s ASP 36 Cb 0.00 0.51 -0.04 0.00 -0.34 0.00 0.00 42.92 43.05 1smg s ASP 36 CO 0.00 -0.42 0.09 -0.51 0.68 0.00 0.00 175.17 175.01 1smg s ILE 37 N -0.92 4.08 0.27 2.11 -1.16 -0.60 -4.77 121.20 120.20 1smg s ILE 37 Ca -0.05 -1.39 -0.29 0.00 -0.51 0.00 0.00 60.65 58.41 1smg s ILE 37 Cb -0.01 -3.12 -0.10 0.00 0.61 0.00 0.00 42.46 39.85 1smg s ILE 37 CO 0.04 -0.21 1.24 -0.44 -2.81 0.00 0.00 174.94 172.76 1smg s SER 38 N -3.32 6.96 0.56 4.50 0.01 -1.26 -2.56 113.70 118.60 1smg s SER 38 Ca 0.30 2.46 0.25 0.00 1.31 0.00 0.00 55.95 60.28 1smg s SER 38 Cb -0.09 -2.63 1.55 0.00 0.21 0.00 0.00 66.02 65.06 1smg s SER 38 CO 0.22 -0.41 2.11 0.71 0.41 0.00 0.00 173.24 176.28 1smg h THR 39 N 3.30 0.64 -0.66 1.44 1.35 -1.93 -1.14 112.91 115.92 1smg h THR 39 Ca -0.47 0.00 0.07 0.00 -0.55 0.00 0.00 66.41 65.46 1smg h THR 39 Cb 1.22 0.88 -0.06 0.00 -1.73 0.00 0.00 68.15 68.46 1smg h THR 39 CO 0.70 0.00 0.35 0.11 -0.25 0.00 0.00 175.52 176.43 1smg h LYS 40 N 0.00 0.61 0.00 4.72 1.57 -1.97 0.92 116.57 122.43 1smg h LYS 40 Ca 0.08 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.83 1smg h LYS 40 Cb 0.41 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.58 1smg h LYS 40 CO -0.00 0.41 0.00 0.00 -0.57 0.00 0.00 179.45 179.29 1smg h ALA 41 N 1.37 1.00 -0.70 3.86 0.00 -1.59 -3.22 119.26 119.98 1smg h ALA 41 Ca 0.31 0.00 0.07 0.00 0.00 0.00 0.00 54.91 55.29 1smg h ALA 41 Cb 0.24 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 17.97 1smg h ALA 41 CO -0.21 0.00 0.38 1.25 0.00 0.00 0.00 179.25 180.67 1smg h LEU 42 N 0.00 0.55 -0.90 0.00 5.85 -0.54 -0.89 115.31 119.38 1smg h LEU 42 Ca 0.00 0.04 0.24 0.00 0.84 0.00 0.00 57.88 59.00 1smg h LEU 42 Cb 0.74 -0.06 -0.14 0.00 0.37 0.00 0.00 40.66 41.57 1smg h LEU 42 CO 0.00 0.34 0.33 1.23 -0.34 0.00 0.00 178.44 180.00 1smg h GLY 43 N 0.68 1.50 1.84 3.75 0.00 -1.55 0.66 103.07 109.95 1smg h GLY 43 Ca 0.33 -0.10 -0.18 0.00 0.00 0.00 0.00 47.33 47.38 1smg h GLY 43 CO -0.21 -0.35 -0.80 -0.84 0.00 0.00 0.00 176.54 174.34 1smg h THR 44 N 0.29 1.49 -0.57 4.70 2.02 -1.42 -3.21 112.91 116.22 1smg h THR 44 Ca 0.58 -2.51 0.05 0.00 0.77 0.00 0.00 66.41 65.30 1smg h THR 44 Cb 1.16 2.37 -0.05 0.00 -1.74 0.00 0.00 68.15 69.89 1smg h THR 44 CO -0.60 0.73 0.30 0.58 0.37 0.00 0.00 175.52 176.90 1smg h VAL 45 N 0.09 0.98 0.43 3.16 2.07 0.12 -2.49 116.25 120.61 1smg h VAL 45 Ca -0.03 -0.20 -0.02 0.00 0.82 0.00 0.00 66.70 67.27 1smg h VAL 45 Cb 1.39 0.34 0.00 0.00 -1.52 0.00 0.00 31.29 31.50 1smg h VAL 45 CO 0.12 0.11 -0.23 0.24 0.02 0.00 0.00 177.57 177.82 1smg h MET 46 N 0.58 -0.59 -1.19 1.57 2.86 -1.31 -1.66 114.93 115.19 1smg h MET 46 Ca 0.25 0.04 0.35 0.00 -2.06 0.00 0.00 59.70 58.28 1smg h MET 46 Cb 0.13 0.13 -0.10 0.00 0.06 0.00 0.00 31.60 31.83 1smg h MET 46 CO -0.16 -0.39 0.78 -0.09 1.06 0.00 0.00 176.91 178.11 1smg h ARG 47 N -0.61 0.21 0.19 1.72 2.43 -0.90 -1.48 114.38 115.95 1smg h ARG 47 Ca -0.05 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.09 1smg h ARG 47 Cb 0.49 -0.05 0.00 0.00 -0.42 0.00 0.00 29.97 29.99 1smg h ARG 47 CO 0.08 0.14 -0.09 0.52 -1.51 0.00 0.00 179.97 179.10 1smg h MET 48 N 0.22 -0.25 0.00 0.20 2.86 -0.90 -3.37 114.93 113.68 1smg h MET 48 Ca 0.69 0.02 0.00 0.00 -2.06 0.00 0.00 59.70 58.34 1smg h MET 48 Cb 2.07 0.06 0.00 0.00 0.06 0.00 0.00 31.60 33.79 1smg h MET 48 CO -0.30 -0.17 0.00 1.28 1.06 0.00 0.00 176.91 178.78 1smg n LEU 49 N -3.49 0.00 0.00 1.22 4.77 -0.73 -4.80 117.00 113.97 1smg n LEU 49 Ca -0.03 0.95 0.00 0.00 -0.03 0.00 0.00 56.01 56.90 1smg n LEU 49 Cb 0.10 -0.45 0.00 0.00 -2.33 0.00 0.00 43.42 40.74 1smg n LEU 49 CO 0.08 -0.45 0.00 0.61 -1.33 0.00 0.00 177.39 176.30 1smg n GLY 50 N -0.99 0.88 0.00 -0.72 0.00 -0.63 -5.11 105.19 98.62 1smg n GLY 50 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.97 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 3.49 -3.74 1.61 0.00 -1.23 -4.67 117.38 112.84 1smg n GLN 51 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 57.00 56.87 1smg n GLN 51 Cb 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 30.24 30.10 1smg n GLN 51 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.06 177.60 1smg s ASN 52 N 0.48 -0.21 1.02 2.61 4.22 -1.26 -1.40 114.94 120.40 1smg s ASN 52 Ca 0.00 0.44 -0.08 0.00 -2.14 0.00 0.00 52.86 51.08 1smg s ASN 52 Cb 0.00 0.33 0.11 0.00 1.28 0.00 0.00 41.25 42.97 1smg s ASN 52 CO 0.00 -0.16 0.58 -0.81 -2.04 0.00 0.00 177.10 174.67 1smg n PRO 53 N 4.18 -0.84 -2.77 3.55 -0.04 -1.26 -4.98 135.00 132.83 1smg n PRO 53 Ca -0.25 -0.90 -0.39 0.00 -0.04 0.00 0.00 63.50 61.92 1smg n PRO 53 Cb 0.53 -0.64 -0.06 0.00 -0.04 0.00 0.00 33.50 33.29 1smg n PRO 53 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1smg s THR 54 N -2.23 4.14 0.53 0.52 -4.23 -1.26 -4.89 115.64 108.21 1smg s THR 54 Ca 0.34 1.96 0.38 0.00 -1.18 0.00 0.00 61.69 63.19 1smg s THR 54 Cb -0.01 -4.19 0.59 0.00 1.34 0.00 0.00 72.50 70.23 1smg s THR 54 CO 0.24 0.35 1.72 0.50 -0.54 0.00 0.00 174.62 176.89 1smg h LYS 55 N 3.74 0.04 0.86 3.99 3.64 -1.99 0.12 116.57 126.97 1smg h LYS 55 Ca -0.46 -0.00 -0.04 0.00 -1.27 0.00 0.00 60.65 58.88 1smg h LYS 55 Cb 1.20 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 33.01 1smg h LYS 55 CO 0.67 0.03 -0.49 0.93 -2.27 0.00 0.00 179.45 178.31 1smg h GLU 56 N 0.04 -1.21 0.00 1.90 4.39 -2.01 -1.54 114.58 116.15 1smg h GLU 56 Ca 0.69 0.08 0.00 0.00 0.34 0.00 0.00 59.36 60.47 1smg h GLU 56 Cb 2.64 0.27 0.00 0.00 -0.10 0.00 0.00 28.75 31.57 1smg h GLU 56 CO -0.07 -0.80 0.00 0.93 -1.16 0.00 0.00 179.01 177.91 1smg h GLU 57 N -1.25 0.00 0.53 2.33 4.39 -1.38 -2.90 114.58 116.29 1smg h GLU 57 Ca -0.12 0.00 -0.03 0.00 0.34 0.00 0.00 59.36 59.56 1smg h GLU 57 Cb 0.99 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 29.65 1smg h GLU 57 CO 0.14 0.00 -0.25 1.25 -1.16 0.00 0.00 179.01 178.99 1smg h LEU 58 N 0.00 -0.60 0.08 1.33 5.85 -0.38 -0.38 115.31 121.21 1smg h LEU 58 Ca 0.00 -0.06 0.01 0.00 0.84 0.00 0.00 57.88 58.67 1smg h LEU 58 Cb 0.17 0.16 -0.02 0.00 0.37 0.00 0.00 40.66 41.34 1smg h LEU 58 CO 0.00 -0.25 -0.14 0.44 -0.34 0.00 0.00 178.44 178.16 1smg h ASP 59 N -1.00 -0.38 -0.64 1.25 3.32 -1.24 -0.63 116.42 117.10 1smg h ASP 59 Ca -0.07 0.04 0.15 0.00 0.02 0.00 0.00 57.03 57.17 1smg h ASP 59 Cb 0.62 0.14 -0.04 0.00 0.22 0.00 0.00 39.33 40.28 1smg h ASP 59 CO 0.12 -0.20 0.44 0.00 -1.72 0.00 0.00 179.24 177.88 1smg h ALA 60 N 0.61 2.29 -0.51 3.45 0.00 -1.56 0.87 119.26 124.40 1smg h ALA 60 Ca 0.02 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 54.85 1smg h ALA 60 Cb 0.29 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 1smg h ALA 60 CO -0.08 -0.46 0.02 0.82 0.00 0.00 0.00 179.25 179.56 1smg h ILE 61 N 0.22 1.26 -0.38 0.00 2.04 0.46 -2.62 117.51 118.49 1smg h ILE 61 Ca 0.31 -1.05 -0.04 0.00 1.00 0.00 0.00 64.86 65.08 1smg h ILE 61 Cb 0.90 0.93 -0.02 0.00 -0.74 0.00 0.00 36.82 37.89 1smg h ILE 61 CO -0.06 0.37 0.07 0.40 0.00 0.00 0.00 178.15 178.93 1smg h ILE 62 N 0.75 1.19 0.00 -0.67 2.04 -0.03 0.62 117.51 121.41 1smg h ILE 62 Ca 0.15 -0.68 0.00 0.00 1.00 0.00 0.00 64.86 65.32 1smg h ILE 62 Cb 0.49 0.82 0.00 0.00 -0.74 0.00 0.00 36.82 37.39 1smg h ILE 62 CO 0.02 0.24 0.00 -0.33 0.00 0.00 0.00 178.15 178.09 1smg h GLU 63 N 0.56 0.00 0.00 2.37 4.39 -1.03 -1.14 114.58 119.73 1smg h GLU 63 Ca 0.13 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.83 1smg h GLU 63 Cb 0.25 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.90 1smg h GLU 63 CO 0.00 0.00 -1.59 0.39 -1.16 0.00 0.00 179.01 176.65 1smg n GLU 64 N -2.85 0.71 0.09 2.33 1.02 -0.44 -4.34 120.64 117.17 1smg n GLU 64 Ca -0.00 -0.13 0.12 0.00 -0.02 0.00 0.00 57.16 57.13 1smg n GLU 64 Cb 0.21 -1.38 0.02 0.00 -0.02 0.00 0.00 31.44 30.27 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 -1.96 0.55 -2.41 2.62 0.31 0.08 -4.42 118.33 113.10 1smg n VAL 65 Ca -0.02 -0.49 -0.43 0.00 -0.01 0.00 0.00 64.34 63.39 1smg n VAL 65 Cb 0.41 -0.27 0.01 0.00 -0.91 0.00 0.00 33.84 33.07 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 -2.55 5.26 0.20 4.52 8.00 -0.47 -4.72 116.55 126.79 1smg n ASP 66 Ca 0.00 -3.15 0.04 0.00 0.71 0.00 0.00 54.79 52.39 1smg n ASP 66 Cb 0.53 -1.45 0.41 0.00 -0.02 0.00 0.00 41.12 40.59 1smg n ASP 66 CO 0.00 0.00 0.00 -0.33 -0.39 0.00 0.00 177.20 176.48 1smg h GLU 67 N 5.68 0.00 -0.17 -1.24 5.08 -1.88 -1.67 114.58 120.38 1smg h GLU 67 Ca 0.37 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.73 1smg h GLU 67 Cb 0.62 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.87 1smg h GLU 67 CO 1.60 0.32 0.00 -0.40 -1.00 0.00 0.00 179.01 179.52 1smg n ASP 68 N -4.11 2.05 -4.17 1.42 5.68 -1.26 -4.92 116.55 111.24 1smg n ASP 68 Ca -0.02 -1.75 -0.36 0.00 -0.50 0.00 0.00 54.79 52.17 1smg n ASP 68 Cb 0.36 -0.11 -0.04 0.00 -1.14 0.00 0.00 41.12 40.20 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 1.22 -0.44 0.18 6.12 0.00 -0.63 -4.78 105.19 106.85 1smg n GLY 69 Ca 0.17 0.11 0.07 0.00 0.00 0.00 0.00 46.02 46.37 1smg n GLY 69 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1smg h SER 70 N -1.25 0.00 0.00 1.61 4.64 -1.91 -3.47 113.55 113.17 1smg h SER 70 Ca -0.56 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.76 1smg h SER 70 Cb 1.36 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.45 1smg h SER 70 CO 0.76 0.28 0.00 0.61 -0.87 0.00 0.00 176.83 177.62 1smg n GLY 71 N 1.15 0.58 3.22 -0.77 0.00 -1.26 -5.05 105.19 103.07 1smg n GLY 71 Ca 0.03 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.91 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 -2.24 0.02 -0.02 2.61 -4.23 -1.26 -4.74 115.64 105.78 1smg s THR 72 Ca 0.00 -2.00 0.08 0.00 -1.18 0.00 0.00 61.69 58.59 1smg s THR 72 Cb 0.00 -2.50 -0.02 0.00 1.34 0.00 0.00 72.50 71.32 1smg s THR 72 CO 0.00 0.00 -0.25 -0.63 -0.54 0.00 0.00 174.62 173.20 1smg s ILE 73 N -3.98 2.01 0.20 2.99 -1.09 -1.06 -4.89 121.20 115.39 1smg s ILE 73 Ca 0.39 -1.08 0.07 0.00 -2.23 0.00 0.00 60.65 57.80 1smg s ILE 73 Cb 0.06 -1.68 -0.04 0.00 -1.58 0.00 0.00 42.46 39.23 1smg s ILE 73 CO 0.16 0.57 0.08 -1.81 -1.23 0.00 0.00 174.94 172.71 1smg s ASP 74 N -0.54 5.14 0.59 3.58 1.01 -1.26 -1.56 116.67 123.62 1smg s ASP 74 Ca 0.08 -0.31 0.35 0.00 0.71 0.00 0.00 52.55 53.38 1smg s ASP 74 Cb -0.10 -1.21 1.24 0.00 1.01 0.00 0.00 42.92 43.86 1smg s ASP 74 CO -0.00 0.05 1.44 0.15 0.21 0.00 0.00 175.17 177.01 1smg h PHE 75 N 2.26 0.00 0.08 4.23 3.57 -1.98 0.72 116.94 125.81 1smg h PHE 75 Ca -0.47 0.00 -0.14 0.00 3.53 0.00 0.00 57.97 60.89 1smg h PHE 75 Cb 1.21 0.00 0.01 0.00 2.79 0.00 0.00 35.95 39.97 1smg h PHE 75 CO 0.60 0.00 -0.59 0.93 -2.23 0.00 0.00 178.31 177.02 1smg h GLU 76 N 0.00 0.27 0.00 1.11 5.08 -1.93 -3.17 114.58 115.93 1smg h GLU 76 Ca 0.63 -0.39 -0.05 0.00 -1.00 0.00 0.00 59.36 58.55 1smg h GLU 76 Cb 3.09 0.14 -0.01 0.00 0.50 0.00 0.00 28.75 32.47 1smg h GLU 76 CO -0.01 1.14 -0.24 0.93 -1.00 0.00 0.00 179.01 179.84 1smg h GLU 77 N -0.42 0.00 -0.06 2.33 5.08 0.05 -2.99 114.58 118.57 1smg h GLU 77 Ca -0.10 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.25 1smg h GLU 77 Cb 1.41 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.66 1smg h GLU 77 CO 0.11 0.24 -0.02 0.35 -1.00 0.00 0.00 179.01 178.69 1smg h PHE 78 N 0.00 0.14 -0.86 4.33 3.57 -1.28 -2.57 116.94 120.28 1smg h PHE 78 Ca -0.00 -0.03 0.25 0.00 3.53 0.00 0.00 57.97 61.71 1smg h PHE 78 Cb 0.55 -0.03 -0.04 0.00 2.79 0.00 0.00 35.95 39.22 1smg h PHE 78 CO 0.00 0.47 0.61 -0.07 -2.23 0.00 0.00 178.31 177.09 1smg h LEU 79 N -0.23 0.02 -0.40 0.59 3.38 -1.50 0.35 115.31 117.53 1smg h LEU 79 Ca 0.02 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 57.84 1smg h LEU 79 Cb 0.43 -0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.17 1smg h LEU 79 CO 0.01 0.01 -0.32 0.58 0.09 0.00 0.00 178.44 178.81 1smg h VAL 80 N 0.02 1.27 -0.45 1.22 2.07 -1.47 -2.87 116.25 116.05 1smg h VAL 80 Ca 0.41 -1.49 0.07 0.00 0.82 0.00 0.00 66.70 66.51 1smg h VAL 80 Cb 1.61 1.34 -0.06 0.00 -1.52 0.00 0.00 31.29 32.66 1smg h VAL 80 CO -0.02 0.50 0.12 -0.03 0.02 0.00 0.00 177.57 178.17 1smg h MET 81 N 0.74 0.26 0.50 1.57 1.85 -0.10 0.14 114.93 119.89 1smg h MET 81 Ca 0.07 -0.02 -0.02 0.00 -0.61 0.00 0.00 59.70 59.12 1smg h MET 81 Cb 0.91 -0.06 0.00 0.00 0.43 0.00 0.00 31.60 32.88 1smg h MET 81 CO 0.08 0.17 -0.24 0.52 -0.40 0.00 0.00 176.91 177.05 1smg h MET 82 N 0.27 -0.64 0.00 0.39 2.07 -1.46 -2.35 114.93 113.21 1smg h MET 82 Ca 0.22 0.04 0.00 0.00 -2.07 0.00 0.00 59.70 57.89 1smg h MET 82 Cb 0.25 0.15 0.00 0.00 -1.87 0.00 0.00 31.60 30.13 1smg h MET 82 CO -0.26 -0.43 0.29 0.28 1.07 0.00 0.00 176.91 177.86 1smg h VAL 83 N -0.72 0.00 0.62 -2.22 2.07 -1.43 -2.20 116.25 112.38 1smg h VAL 83 Ca -0.07 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.42 1smg h VAL 83 Cb 0.51 0.60 0.01 0.00 -1.52 0.00 0.00 31.29 30.89 1smg h VAL 83 CO 0.11 0.00 -0.30 -0.09 0.02 0.00 0.00 177.57 177.31 1smg h ARG 84 N 0.00 -0.80 0.00 1.57 9.65 -0.17 -2.77 114.38 121.86 1smg h ARG 84 Ca 0.00 0.05 0.00 0.00 -1.10 0.00 0.00 59.98 58.93 1smg h ARG 84 Cb 0.57 0.18 0.00 0.00 -1.39 0.00 0.00 29.97 29.34 1smg h ARG 84 CO 0.00 -0.53 0.00 1.04 2.80 0.00 0.00 179.97 183.28 1smg n GLN 85 N -4.88 0.13 -0.89 0.20 1.13 -0.87 -2.18 117.38 110.02 1smg n GLN 85 Ca -0.10 0.20 -0.08 0.00 -1.94 0.00 0.00 57.00 55.08 1smg n GLN 85 Cb 0.33 -1.50 0.23 0.00 0.11 0.00 0.00 30.24 29.41 1smg n GLN 85 CO 0.00 0.00 0.00 -1.33 -1.44 0.00 0.00 177.06 174.29 1smg n MET 86 N -1.35 3.04 -1.59 -1.09 2.81 -0.97 -4.13 117.12 113.83 1smg n MET 86 Ca 0.05 -2.54 -0.04 0.00 -1.81 0.00 0.00 57.70 53.36 1smg n MET 86 Cb 0.12 -2.05 -0.00 0.00 -0.71 0.00 0.00 33.22 30.58 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 -0.24 0.44 -3.67 0.03 5.02 -0.93 -4.99 118.16 113.83 1smg n LYS 87 Ca 0.37 -1.37 -0.29 0.00 -2.02 0.00 0.00 58.31 55.00 1smg n LYS 87 Cb 1.28 0.27 -0.13 0.00 -0.02 0.00 0.00 35.03 36.42 1smg n LYS 87 CO 0.00 0.00 0.00 -2.00 -0.52 0.00 0.00 177.40 174.88 1smg s GLU 88 N -0.22 1.08 1.54 1.97 2.12 -1.26 -5.03 118.70 118.90 1smg s GLU 88 Ca 0.09 -1.76 0.00 0.00 0.36 0.00 0.00 54.97 53.66 1smg s GLU 88 Cb 0.19 -2.10 0.00 0.00 0.26 0.00 0.00 34.13 32.48 1smg s GLU 88 CO -0.06 -1.15 0.00 -0.25 -0.54 0.00 0.00 175.26 173.26 1smg n ASP 89 N 3.80 0.00 -0.29 -1.70 8.00 -1.26 -5.08 116.55 120.02 1smg n ASP 89 Ca 0.08 0.00 0.15 0.00 0.71 0.00 0.00 54.79 55.73 1smg n ASP 89 Cb 0.36 0.00 0.70 0.00 -0.02 0.00 0.00 41.12 42.15 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81