#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 -2.69 0.00 3.41 -1.26 -5.07 113.62 108.01 1smg n SER 2 Ca 0.00 0.00 -0.03 0.00 -0.26 0.00 0.00 58.87 58.58 1smg n SER 2 Cb 0.00 0.00 0.03 0.00 -0.26 0.00 0.00 64.21 63.98 1smg n SER 2 CO 0.00 0.00 0.00 -0.32 -0.16 0.00 0.00 175.04 174.56 1smg s MET 3 N 0.00 0.29 1.11 4.33 0.00 -1.26 -5.15 119.30 118.61 1smg s MET 3 Ca 0.00 -0.27 -0.13 0.00 0.00 0.00 0.00 55.69 55.30 1smg s MET 3 Cb 0.00 -0.01 0.25 0.00 0.00 0.00 0.00 34.83 35.07 1smg s MET 3 CO 0.00 -0.36 1.05 0.95 0.00 0.00 0.00 175.02 176.66 1smg s THR 4 N 1.07 2.05 0.23 10.11 -4.23 -1.26 -4.84 115.64 118.78 1smg s THR 4 Ca 0.23 0.02 0.36 0.00 -1.18 0.00 0.00 61.69 61.11 1smg s THR 4 Cb 0.11 -2.21 0.38 0.00 1.34 0.00 0.00 72.50 72.11 1smg s THR 4 CO -0.11 -0.02 2.07 0.44 -0.54 0.00 0.00 174.62 176.47 1smg h ASP 5 N -2.38 0.00 -0.51 3.99 3.32 -2.01 -2.67 116.42 116.15 1smg h ASP 5 Ca -0.59 0.00 0.02 0.00 0.02 0.00 0.00 57.03 56.48 1smg h ASP 5 Cb 1.33 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.85 1smg h ASP 5 CO 0.52 0.00 0.32 1.56 -1.72 0.00 0.00 179.24 179.92 1smg h GLN 6 N 0.00 0.61 0.00 3.56 4.20 -1.99 -1.47 115.11 120.03 1smg h GLN 6 Ca 0.00 -0.04 -0.03 0.00 0.06 0.00 0.00 58.65 58.65 1smg h GLN 6 Cb 0.23 -0.14 -0.00 0.00 0.30 0.00 0.00 27.48 27.86 1smg h GLN 6 CO 0.00 0.41 -0.12 1.96 -0.67 0.00 0.00 178.83 180.41 1smg h GLN 7 N 0.63 0.00 -0.35 1.46 4.20 -1.82 -2.76 115.11 116.48 1smg h GLN 7 Ca 0.20 0.00 -0.06 0.00 0.06 0.00 0.00 58.65 58.85 1smg h GLN 7 Cb -0.00 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.76 1smg h GLN 7 CO -0.08 0.12 -0.03 0.00 -0.67 0.00 0.00 178.83 178.18 1smg h ALA 8 N 1.88 0.47 0.01 3.87 0.00 -1.21 -1.23 119.26 123.05 1smg h ALA 8 Ca -0.00 -0.26 -0.20 0.00 0.00 0.00 0.00 54.91 54.45 1smg h ALA 8 Cb 1.00 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.64 1smg h ALA 8 CO 0.02 0.26 -0.93 1.49 0.00 0.00 0.00 179.25 180.08 1smg h GLU 9 N 0.43 0.08 0.07 0.00 4.81 -1.42 -2.15 114.58 116.40 1smg h GLU 9 Ca 0.10 -0.11 -0.00 0.00 -0.13 0.00 0.00 59.36 59.22 1smg h GLU 9 Cb 0.50 0.03 0.00 0.00 0.63 0.00 0.00 28.75 29.91 1smg h GLU 9 CO 0.02 0.95 -0.03 0.00 -0.73 0.00 0.00 179.01 179.22 1smg h ALA 10 N 1.01 -0.60 -0.76 2.92 0.00 -1.37 -2.40 119.26 118.06 1smg h ALA 10 Ca -0.03 -0.02 0.11 0.00 0.00 0.00 0.00 54.91 54.97 1smg h ALA 10 Cb 1.61 0.03 -0.05 0.00 0.00 0.00 0.00 17.79 19.39 1smg h ALA 10 CO 0.13 -0.59 0.50 0.00 0.00 0.00 0.00 179.25 179.29 1smg h ARG 11 N -0.14 0.60 -0.77 0.00 3.08 -1.38 0.28 114.38 116.04 1smg h ARG 11 Ca -0.01 -0.04 0.04 0.00 0.07 0.00 0.00 59.98 60.05 1smg h ARG 11 Cb 0.07 -0.13 -0.04 0.00 0.08 0.00 0.00 29.97 29.94 1smg h ARG 11 CO 0.02 0.39 0.51 0.00 -1.07 0.00 0.00 179.97 179.82 1smg h ALA 12 N 1.63 1.57 0.00 0.04 0.00 -1.42 -1.43 119.26 119.64 1smg h ALA 12 Ca 0.35 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.23 1smg h ALA 12 Cb 0.55 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 18.08 1smg h ALA 12 CO -0.13 0.35 -0.74 0.35 0.00 0.00 0.00 179.25 179.07 1smg h PHE 13 N 0.92 0.00 -3.18 0.00 3.57 -0.49 -3.46 116.94 114.29 1smg h PHE 13 Ca 0.31 0.00 -0.58 0.00 3.53 0.00 0.00 57.97 61.23 1smg h PHE 13 Cb 0.09 0.00 -0.04 0.00 2.79 0.00 0.00 35.95 38.79 1smg h PHE 13 CO -0.00 0.00 -0.25 -0.51 -2.23 0.00 0.00 178.31 175.32 1smg s LEU 14 N -5.15 4.29 0.26 0.59 1.43 -0.13 -5.09 118.68 114.88 1smg s LEU 14 Ca 0.03 0.74 0.07 0.00 -1.03 0.00 0.00 54.13 53.94 1smg s LEU 14 Cb 0.10 -3.22 -0.04 0.00 0.03 0.00 0.00 46.19 43.07 1smg s LEU 14 CO 0.75 0.09 0.20 -0.94 0.23 0.00 0.00 176.35 176.68 1smg s SER 15 N -2.10 5.43 0.64 2.29 1.04 -1.26 -4.82 113.70 114.91 1smg s SER 15 Ca 0.38 -0.31 0.39 0.00 0.48 0.00 0.00 55.95 56.90 1smg s SER 15 Cb -0.13 -1.31 2.21 0.00 0.10 0.00 0.00 66.02 66.89 1smg s SER 15 CO 0.21 -0.08 2.33 1.05 0.98 0.00 0.00 173.24 177.72 1smg h GLU 16 N 1.48 0.00 -0.05 4.02 -0.00 -1.98 -0.37 114.58 117.68 1smg h GLU 16 Ca -0.48 0.00 -0.10 0.00 -0.00 0.00 0.00 59.36 58.78 1smg h GLU 16 Cb 1.24 0.00 -0.01 0.00 -0.00 0.00 0.00 28.75 29.98 1smg h GLU 16 CO 0.60 0.00 -0.44 1.49 -0.00 0.00 0.00 179.01 180.67 1smg h GLU 17 N 0.00 0.12 0.00 1.06 4.22 -2.00 -2.67 114.58 115.31 1smg h GLU 17 Ca -0.00 -0.06 -0.09 0.00 0.08 0.00 0.00 59.36 59.30 1smg h GLU 17 Cb 0.02 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.26 1smg h GLU 17 CO 0.00 0.54 -0.89 -1.33 -2.18 0.00 0.00 179.01 175.15 1smg n MET 18 N -4.01 0.50 -0.43 1.92 2.81 -0.24 -4.00 117.12 113.66 1smg n MET 18 Ca -0.02 0.48 0.41 0.00 -1.81 0.00 0.00 57.70 56.76 1smg n MET 18 Cb 0.48 -1.66 0.76 0.00 -0.71 0.00 0.00 33.22 32.10 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 0.25 -0.05 2.02 2.04 -1.42 0.41 117.51 119.77 1smg h ILE 19 Ca -0.13 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.73 1smg h ILE 19 Cb 0.84 0.26 -0.00 0.00 -0.74 0.00 0.00 36.82 37.18 1smg h ILE 19 CO -0.08 0.00 0.01 0.00 0.00 0.00 0.00 178.15 178.08 1smg h ALA 20 N 1.24 0.06 -0.17 1.87 0.00 -1.63 -2.64 119.26 117.99 1smg h ALA 20 Ca 0.68 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.44 1smg h ALA 20 Cb 2.77 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 20.53 1smg h ALA 20 CO -0.01 -0.30 0.06 0.93 0.00 0.00 0.00 179.25 179.94 1smg h GLU 21 N -0.16 0.26 -0.51 0.00 5.08 -0.34 -1.92 114.58 116.99 1smg h GLU 21 Ca 0.01 -0.05 0.15 0.00 -1.00 0.00 0.00 59.36 58.47 1smg h GLU 21 Cb 0.27 -0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.46 1smg h GLU 21 CO 0.00 0.35 0.54 0.74 -1.00 0.00 0.00 179.01 179.65 1smg h PHE 22 N 0.11 0.00 -0.28 4.33 0.04 -1.31 0.41 116.94 120.24 1smg h PHE 22 Ca 0.06 0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.82 1smg h PHE 22 Cb 0.19 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.33 1smg h PHE 22 CO -0.01 0.00 0.15 -0.22 -0.60 0.00 0.00 178.31 177.63 1smg h LYS 23 N 0.00 0.40 -0.89 1.51 1.63 -0.97 -2.05 116.57 116.20 1smg h LYS 23 Ca 0.24 -0.05 0.19 0.00 -0.85 0.00 0.00 60.65 60.18 1smg h LYS 23 Cb 1.32 -0.08 -0.07 0.00 -0.60 0.00 0.00 32.23 32.81 1smg h LYS 23 CO -0.00 0.36 0.59 0.00 -3.45 0.00 0.00 179.45 176.94 1smg h ALA 24 N 1.02 2.09 -0.32 5.00 0.00 -0.98 0.11 119.26 126.17 1smg h ALA 24 Ca 0.10 0.02 -0.14 0.00 0.00 0.00 0.00 54.91 54.89 1smg h ALA 24 Cb 0.08 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 1smg h ALA 24 CO -0.01 -0.36 -0.36 0.00 0.00 0.00 0.00 179.25 178.51 1smg h ALA 25 N 1.61 0.75 0.79 0.00 0.00 -1.42 -2.95 119.26 118.05 1smg h ALA 25 Ca 0.46 -0.43 -0.04 0.00 0.00 0.00 0.00 54.91 54.91 1smg h ALA 25 Cb 1.04 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.71 1smg h ALA 25 CO -0.19 0.66 -0.44 0.35 0.00 0.00 0.00 179.25 179.62 1smg h PHE 26 N 0.62 -1.15 0.00 0.00 3.57 -0.39 -1.17 116.94 118.42 1smg h PHE 26 Ca 0.06 -0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.54 1smg h PHE 26 Cb 0.90 0.40 0.00 0.00 2.79 0.00 0.00 35.95 40.04 1smg h PHE 26 CO 0.05 -0.68 0.13 0.22 -2.23 0.00 0.00 178.31 175.80 1smg h ASP 27 N -1.14 0.00 0.22 0.41 1.82 -1.51 -0.27 116.42 115.96 1smg h ASP 27 Ca -0.11 0.00 -0.30 0.00 -0.39 0.00 0.00 57.03 56.24 1smg h ASP 27 Cb 0.90 0.00 0.03 0.00 0.68 0.00 0.00 39.33 40.93 1smg h ASP 27 CO 0.14 0.00 -1.25 -0.03 -1.61 0.00 0.00 179.24 176.49 1smg h MET 28 N 0.00 0.56 0.14 0.28 4.05 -1.04 -3.05 114.93 115.87 1smg h MET 28 Ca 0.00 -0.77 -0.18 0.00 -0.28 0.00 0.00 59.70 58.47 1smg h MET 28 Cb 0.26 0.26 0.02 0.00 -0.80 0.00 0.00 31.60 31.34 1smg h MET 28 CO 0.00 1.35 -0.80 0.74 0.23 0.00 0.00 176.91 178.43 1smg h PHE 29 N 0.23 0.54 -2.77 1.39 0.04 -0.72 -3.38 116.94 112.27 1smg h PHE 29 Ca -0.18 -0.39 -0.68 0.00 2.80 0.00 0.00 57.97 59.51 1smg h PHE 29 Cb 1.93 -0.02 -0.37 0.00 2.20 0.00 0.00 35.95 39.69 1smg h PHE 29 CO 0.11 1.30 -0.11 -3.47 -0.60 0.00 0.00 178.31 175.54 1smg n ASP 30 N -4.13 4.49 0.00 2.17 2.03 -0.75 -4.89 116.55 115.47 1smg n ASP 30 Ca -0.14 -3.33 0.00 0.00 0.52 0.00 0.00 54.79 51.85 1smg n ASP 30 Cb 0.82 -0.94 0.00 0.00 -0.72 0.00 0.00 41.12 40.28 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 1.48 -0.08 -1.51 -1.67 0.00 -1.15 -4.59 120.51 112.98 1smg n ALA 31 Ca 0.26 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.70 1smg n ALA 31 Cb 0.37 0.21 0.00 0.00 0.00 0.00 0.00 19.45 20.04 1smg n ALA 31 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1smg n ASP 32 N -1.55 0.00 -0.61 0.00 8.00 -1.26 -4.95 116.55 116.17 1smg n ASP 32 Ca 0.00 0.00 0.07 0.00 0.71 0.00 0.00 54.79 55.57 1smg n ASP 32 Cb 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 41.12 41.08 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 3.19 -0.76 0.30 0.44 0.00 -1.26 -3.40 105.19 103.70 1smg n GLY 33 Ca 0.00 -0.50 0.02 0.00 0.00 0.00 0.00 46.02 45.54 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 -1.75 -0.17 0.00 -0.02 0.00 -1.26 -4.77 105.19 97.23 1smg n GLY 34 Ca 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 46.02 45.87 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 0.67 1.62 3.64 -0.02 0.00 -1.22 -5.11 105.19 104.77 1smg n GLY 35 Ca 0.05 0.00 -0.10 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 -2.00 -0.58 0.15 1.61 1.47 -1.26 -4.70 116.67 111.36 1smg s ASP 36 Ca 0.00 1.09 0.04 0.00 1.18 0.00 0.00 52.55 54.86 1smg s ASP 36 Cb 0.00 1.12 -0.04 0.00 -0.34 0.00 0.00 42.92 43.66 1smg s ASP 36 CO 0.00 -0.19 0.17 -0.51 0.68 0.00 0.00 175.17 175.32 1smg s ILE 37 N 0.45 4.73 0.46 2.11 -1.16 -1.05 -4.84 121.20 121.89 1smg s ILE 37 Ca 0.00 -0.93 -0.20 0.00 -0.51 0.00 0.00 60.65 59.01 1smg s ILE 37 Cb -0.05 -3.40 -0.10 0.00 0.61 0.00 0.00 42.46 39.52 1smg s ILE 37 CO -0.05 -0.08 0.98 -0.44 -2.81 0.00 0.00 174.94 172.54 1smg s SER 38 N -3.05 6.74 0.61 4.50 0.01 -1.26 -1.70 113.70 119.54 1smg s SER 38 Ca 0.32 1.71 0.40 0.00 1.31 0.00 0.00 55.95 59.69 1smg s SER 38 Cb -0.11 -2.54 2.07 0.00 0.21 0.00 0.00 66.02 65.66 1smg s SER 38 CO 0.25 -0.50 2.23 0.71 0.41 0.00 0.00 173.24 176.33 1smg h THR 39 N 1.60 0.00 -0.51 1.44 1.35 -1.91 -1.60 112.91 113.29 1smg h THR 39 Ca -0.49 -0.13 0.11 0.00 -0.55 0.00 0.00 66.41 65.35 1smg h THR 39 Cb 1.19 1.10 -0.03 0.00 -1.73 0.00 0.00 68.15 68.68 1smg h THR 39 CO 0.61 0.00 0.35 0.11 -0.25 0.00 0.00 175.52 176.34 1smg h LYS 40 N 0.00 0.22 0.00 4.72 1.57 -1.96 0.11 116.57 121.24 1smg h LYS 40 Ca 0.00 -0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 58.76 1smg h LYS 40 Cb 0.13 -0.05 -0.00 0.00 0.08 0.00 0.00 32.23 32.39 1smg h LYS 40 CO 0.00 0.15 -0.98 0.00 -0.57 0.00 0.00 179.45 178.05 1smg h ALA 41 N 1.74 0.53 -1.41 3.86 0.00 -1.67 -3.34 119.26 118.97 1smg h ALA 41 Ca 0.24 -0.05 0.41 0.00 0.00 0.00 0.00 54.91 55.51 1smg h ALA 41 Cb 0.63 0.01 -0.06 0.00 0.00 0.00 0.00 17.79 18.37 1smg h ALA 41 CO -0.05 0.05 1.01 -0.07 0.00 0.00 0.00 179.25 180.19 1smg h LEU 42 N 0.00 0.04 0.05 0.00 -0.00 -0.75 0.42 115.31 115.07 1smg h LEU 42 Ca -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 57.88 57.89 1smg h LEU 42 Cb 1.03 0.01 -0.01 0.00 -0.00 0.00 0.00 40.66 41.69 1smg h LEU 42 CO 0.00 -0.01 -0.05 1.23 -0.00 0.00 0.00 178.44 179.62 1smg h GLY 43 N 0.03 -0.09 1.32 0.83 0.00 -1.69 -0.74 103.07 102.73 1smg h GLY 43 Ca 0.69 0.06 -0.06 0.00 0.00 0.00 0.00 47.33 48.02 1smg h GLY 43 CO -0.05 -0.05 0.09 -0.84 0.00 0.00 0.00 176.54 175.69 1smg h THR 44 N -0.11 1.23 -0.71 4.70 2.02 -0.46 -2.14 112.91 117.44 1smg h THR 44 Ca 0.01 -0.89 0.06 0.00 0.77 0.00 0.00 66.41 66.36 1smg h THR 44 Cb 0.11 0.73 -0.04 0.00 -1.74 0.00 0.00 68.15 67.20 1smg h THR 44 CO -0.02 0.33 0.47 0.58 0.37 0.00 0.00 175.52 177.25 1smg h VAL 45 N 0.81 1.03 0.00 3.16 2.07 -0.61 -0.71 116.25 122.00 1smg h VAL 45 Ca 0.17 -0.26 0.00 0.00 0.82 0.00 0.00 66.70 67.43 1smg h VAL 45 Cb 0.35 0.21 0.00 0.00 -1.52 0.00 0.00 31.29 30.33 1smg h VAL 45 CO 0.01 0.14 0.00 0.23 0.02 0.00 0.00 177.57 177.96 1smg n MET 46 N -4.48 0.00 -0.10 1.57 2.81 -0.35 -2.23 117.12 114.35 1smg n MET 46 Ca 0.10 0.21 0.26 0.00 -1.81 0.00 0.00 57.70 56.46 1smg n MET 46 Cb 0.22 -1.10 0.59 0.00 -0.71 0.00 0.00 33.22 32.22 1smg n MET 46 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1smg h ARG 47 N 0.00 0.00 0.16 0.03 -0.00 -1.15 -1.48 114.38 111.94 1smg h ARG 47 Ca 0.00 0.00 -0.01 0.00 -0.50 0.00 0.00 59.98 59.47 1smg h ARG 47 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29.97 29.97 1smg h ARG 47 CO 0.00 0.00 -0.08 1.98 0.00 0.00 0.00 179.97 181.87 1smg h MET 48 N 0.00 -0.21 -0.51 0.04 4.05 -0.94 -3.23 114.93 114.13 1smg h MET 48 Ca 0.38 0.01 0.10 0.00 -0.28 0.00 0.00 59.70 59.91 1smg h MET 48 Cb 2.14 0.05 -0.10 0.00 -0.80 0.00 0.00 31.60 32.88 1smg h MET 48 CO -0.00 -0.14 -0.32 -0.07 0.23 0.00 0.00 176.91 176.61 1smg h LEU 49 N -0.25 -1.08 0.00 3.39 3.38 -0.81 -3.44 115.31 116.50 1smg h LEU 49 Ca -0.02 0.21 0.00 0.00 0.09 0.00 0.00 57.88 58.16 1smg h LEU 49 Cb 0.17 0.53 0.00 0.00 0.09 0.00 0.00 40.66 41.45 1smg h LEU 49 CO 0.04 -0.30 0.00 0.61 0.09 0.00 0.00 178.44 178.87 1smg n GLY 50 N -1.43 0.00 3.45 0.83 0.00 -1.03 -5.14 105.19 101.88 1smg n GLY 50 Ca 0.03 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.95 1smg n GLY 50 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1smg s GLN 51 N 0.00 0.58 -0.47 1.61 -2.07 -1.15 -5.00 119.66 113.16 1smg s GLN 51 Ca 0.00 0.94 0.03 0.00 -1.82 0.00 0.00 55.36 54.51 1smg s GLN 51 Cb 0.00 0.13 0.14 0.00 -1.09 0.00 0.00 33.01 32.19 1smg s GLN 51 CO 0.00 -0.13 0.27 -0.80 -1.32 0.00 0.00 175.29 173.30 1smg s ASN 52 N 1.19 3.71 1.02 12.60 0.01 -1.26 -1.30 114.94 130.91 1smg s ASN 52 Ca -0.07 -2.80 -0.10 0.00 -0.71 0.00 0.00 52.86 49.19 1smg s ASN 52 Cb -0.06 -1.13 0.13 0.00 0.41 0.00 0.00 41.25 40.60 1smg s ASN 52 CO -0.12 -0.24 0.71 -0.81 -1.51 0.00 0.00 177.10 175.13 1smg n PRO 53 N 3.32 -0.98 -3.34 -0.60 -0.04 -1.26 -5.04 135.00 127.06 1smg n PRO 53 Ca 0.10 -1.10 -0.38 0.00 -0.04 0.00 0.00 63.50 62.08 1smg n PRO 53 Cb 0.35 -0.78 -0.06 0.00 -0.04 0.00 0.00 33.50 32.97 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 -2.51 4.94 0.65 0.52 -4.23 -1.26 -4.92 115.64 108.82 1smg s THR 54 Ca 0.41 1.05 0.27 0.00 -1.18 0.00 0.00 61.69 62.24 1smg s THR 54 Cb -0.02 -3.83 0.30 0.00 1.34 0.00 0.00 72.50 70.29 1smg s THR 54 CO 0.29 0.50 1.83 0.50 -0.54 0.00 0.00 174.62 177.20 1smg h LYS 55 N 5.17 0.00 0.13 3.99 3.64 -1.98 -1.56 116.57 125.96 1smg h LYS 55 Ca -0.48 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 58.89 1smg h LYS 55 Cb 1.21 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.03 1smg h LYS 55 CO 0.66 0.00 -0.06 0.93 -2.27 0.00 0.00 179.45 178.71 1smg h GLU 56 N 0.00 -0.17 0.00 1.90 3.07 -2.01 -2.40 114.58 114.97 1smg h GLU 56 Ca 0.06 0.01 0.00 0.00 -0.50 0.00 0.00 59.36 58.93 1smg h GLU 56 Cb 0.93 0.04 0.00 0.00 -0.84 0.00 0.00 28.75 28.88 1smg h GLU 56 CO -0.00 -0.12 0.00 0.39 -1.40 0.00 0.00 179.01 177.88 1smg n GLU 57 N -2.58 0.14 -0.03 2.33 1.02 -0.91 -2.24 120.64 118.38 1smg n GLU 57 Ca -0.02 0.57 -0.13 0.00 -0.02 0.00 0.00 57.16 57.56 1smg n GLU 57 Cb 0.07 -1.90 -0.09 0.00 -0.02 0.00 0.00 31.44 29.50 1smg n GLU 57 CO 0.00 0.00 0.00 1.25 1.18 0.00 0.00 177.13 179.56 1smg h LEU 58 N 0.00 0.14 -0.02 -4.62 7.12 -1.06 -1.49 115.31 115.38 1smg h LEU 58 Ca 0.00 -0.48 0.00 0.00 0.13 0.00 0.00 57.88 57.53 1smg h LEU 58 Cb 0.10 -0.04 -0.00 0.00 -0.53 0.00 0.00 40.66 40.19 1smg h LEU 58 CO 0.00 0.59 0.01 -0.78 -0.13 0.00 0.00 178.44 178.13 1smg h ASP 59 N -0.31 0.03 -0.36 1.25 1.82 -0.97 -1.58 116.42 116.31 1smg h ASP 59 Ca 0.01 -0.02 0.01 0.00 -0.39 0.00 0.00 57.03 56.64 1smg h ASP 59 Cb 0.55 -0.01 -0.02 0.00 0.68 0.00 0.00 39.33 40.53 1smg h ASP 59 CO 0.01 0.04 0.24 0.00 -1.61 0.00 0.00 179.24 177.92 1smg h ALA 60 N 0.99 1.78 0.47 -0.78 0.00 -1.59 -2.55 119.26 117.57 1smg h ALA 60 Ca 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 1smg h ALA 60 Cb 0.02 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.68 1smg h ALA 60 CO -0.00 0.20 -0.23 0.82 0.00 0.00 0.00 179.25 180.04 1smg h ILE 61 N 0.45 0.46 -0.96 0.00 2.04 -0.56 -2.68 117.51 116.26 1smg h ILE 61 Ca 0.13 -0.39 0.26 0.00 1.00 0.00 0.00 64.86 65.87 1smg h ILE 61 Cb -0.01 0.62 -0.05 0.00 -0.74 0.00 0.00 36.82 36.63 1smg h ILE 61 CO -0.03 0.06 0.67 0.40 0.00 0.00 0.00 178.15 179.25 1smg h ILE 62 N -0.89 0.55 0.36 -0.67 2.04 -1.01 -0.39 117.51 117.50 1smg h ILE 62 Ca -0.06 -0.04 -0.02 0.00 1.00 0.00 0.00 64.86 65.74 1smg h ILE 62 Cb 0.58 0.42 0.00 0.00 -0.74 0.00 0.00 36.82 37.08 1smg h ILE 62 CO 0.11 0.02 -0.17 -0.33 0.00 0.00 0.00 178.15 177.77 1smg h GLU 63 N 0.12 -0.47 0.00 2.37 5.08 -1.14 -1.32 114.58 119.22 1smg h GLU 63 Ca 0.47 0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.87 1smg h GLU 63 Cb 1.67 0.11 0.00 0.00 0.50 0.00 0.00 28.75 31.02 1smg h GLU 63 CO -0.07 -0.19 0.00 0.39 -1.00 0.00 0.00 179.01 178.14 1smg n GLU 64 N -5.20 0.12 0.08 2.33 -0.58 -0.39 -2.37 120.64 114.63 1smg n GLU 64 Ca -0.10 0.42 -0.20 0.00 -0.42 0.00 0.00 57.16 56.85 1smg n GLU 64 Cb 0.26 -1.75 -0.15 0.00 -0.57 0.00 0.00 31.44 29.23 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 1.11 -0.88 2.62 2.07 -0.63 -3.40 116.25 117.14 1smg h VAL 65 Ca 0.00 -2.70 -0.55 0.00 0.82 0.00 0.00 66.70 64.27 1smg h VAL 65 Cb 0.25 2.81 -0.08 0.00 -1.52 0.00 0.00 31.29 32.76 1smg h VAL 65 CO 0.00 0.83 1.60 -1.81 0.02 0.00 0.00 177.57 178.22 1smg s ASP 66 N -7.19 6.25 0.27 0.57 1.01 -0.54 -4.76 116.67 112.28 1smg s ASP 66 Ca -0.11 -1.75 0.01 0.00 0.71 0.00 0.00 52.55 51.40 1smg s ASP 66 Cb 0.06 -2.58 0.39 0.00 1.01 0.00 0.00 42.92 41.80 1smg s ASP 66 CO 0.87 -1.76 1.75 1.05 0.21 0.00 0.00 175.17 177.29 1smg h GLU 67 N 9.16 0.62 -0.01 8.23 -0.00 -1.81 -2.39 114.58 128.37 1smg h GLU 67 Ca 0.28 -0.20 0.00 0.00 -0.00 0.00 0.00 59.36 59.45 1smg h GLU 67 Cb 0.95 -0.06 0.00 0.00 -0.00 0.00 0.00 28.75 29.64 1smg h GLU 67 CO 1.38 0.73 -0.32 -0.40 -0.00 0.00 0.00 179.01 180.40 1smg n ASP 68 N -4.18 1.36 -3.73 3.06 5.68 -1.26 -4.94 116.55 112.55 1smg n ASP 68 Ca 0.01 -1.11 -0.29 0.00 -0.50 0.00 0.00 54.79 52.90 1smg n ASP 68 Cb 0.35 0.24 0.00 0.00 -1.14 0.00 0.00 41.12 40.57 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 1.36 -0.48 0.22 6.12 0.00 -0.90 -4.80 105.19 106.71 1smg n GLY 69 Ca 0.11 0.13 0.10 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 -1.46 0.00 0.00 1.61 4.64 -1.92 -3.46 113.55 112.96 1smg h SER 70 Ca -0.52 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.80 1smg h SER 70 Cb 1.34 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.43 1smg h SER 70 CO 0.64 0.21 0.00 0.61 -0.87 0.00 0.00 176.83 177.41 1smg n GLY 71 N 0.39 1.23 3.52 -0.77 0.00 -1.26 -5.09 105.19 103.21 1smg n GLY 71 Ca 0.01 0.00 -0.12 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 -2.00 0.00 -0.02 2.61 -4.23 -1.26 -4.68 115.64 106.06 1smg s THR 72 Ca 0.00 -1.53 0.07 0.00 -1.18 0.00 0.00 61.69 59.05 1smg s THR 72 Cb 0.00 -2.49 -0.02 0.00 1.34 0.00 0.00 72.50 71.33 1smg s THR 72 CO 0.00 0.00 -0.23 -0.63 -0.54 0.00 0.00 174.62 173.22 1smg s ILE 73 N -3.44 1.83 0.40 2.99 -1.09 -0.69 -4.83 121.20 116.37 1smg s ILE 73 Ca 0.27 -0.98 0.07 0.00 -2.23 0.00 0.00 60.65 57.78 1smg s ILE 73 Cb -0.00 -1.52 -0.07 0.00 -1.58 0.00 0.00 42.46 39.29 1smg s ILE 73 CO 0.15 0.52 0.07 -1.81 -1.23 0.00 0.00 174.94 172.64 1smg s ASP 74 N -0.48 4.10 0.30 3.58 1.11 -1.26 -2.53 116.67 121.49 1smg s ASP 74 Ca 0.07 -1.23 0.04 0.00 0.18 0.00 0.00 52.55 51.62 1smg s ASP 74 Cb -0.10 -0.44 0.67 0.00 1.07 0.00 0.00 42.92 44.13 1smg s ASP 74 CO -0.00 -0.46 1.82 0.15 1.18 0.00 0.00 175.17 177.86 1smg h PHE 75 N 1.66 1.06 0.37 4.23 3.57 -1.99 0.27 116.94 126.11 1smg h PHE 75 Ca -0.43 0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.09 1smg h PHE 75 Cb 1.25 -0.33 -0.02 0.00 2.79 0.00 0.00 35.95 39.64 1smg h PHE 75 CO 0.69 0.35 -0.31 0.93 -2.23 0.00 0.00 178.31 177.74 1smg h GLU 76 N 0.86 -0.67 0.00 1.11 4.39 -1.98 -0.97 114.58 117.32 1smg h GLU 76 Ca 0.52 0.05 0.00 0.00 0.34 0.00 0.00 59.36 60.26 1smg h GLU 76 Cb 0.68 0.15 0.00 0.00 -0.10 0.00 0.00 28.75 29.48 1smg h GLU 76 CO -0.29 -0.44 0.00 0.39 -1.16 0.00 0.00 179.01 177.50 1smg n GLU 77 N -5.43 0.04 0.24 2.33 1.02 -0.78 -3.53 120.64 114.52 1smg n GLU 77 Ca -0.10 0.21 -0.10 0.00 -0.02 0.00 0.00 57.16 57.15 1smg n GLU 77 Cb 0.34 -1.57 -0.05 0.00 -0.02 0.00 0.00 31.44 30.14 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 -0.59 -1.12 -0.32 3.04 0.91 -2.60 116.94 116.26 1smg h PHE 78 Ca 0.00 -0.01 0.33 0.00 3.98 0.00 0.00 57.97 62.26 1smg h PHE 78 Cb 0.35 0.19 -0.04 0.00 2.56 0.00 0.00 35.95 39.01 1smg h PHE 78 CO 0.00 -0.37 1.04 -0.07 -2.02 0.00 0.00 178.31 176.89 1smg h LEU 79 N -0.90 0.00 0.08 0.59 3.38 -1.53 0.43 115.31 117.36 1smg h LEU 79 Ca -0.06 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.90 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 0.11 0.00 -0.04 0.58 0.09 0.00 0.00 178.44 179.18 1smg h VAL 80 N 0.00 1.17 -0.52 1.22 2.07 -1.60 -2.86 116.25 115.73 1smg h VAL 80 Ca 0.53 -1.09 0.11 0.00 0.82 0.00 0.00 66.70 67.08 1smg h VAL 80 Cb 2.60 1.85 -0.03 0.00 -1.52 0.00 0.00 31.29 34.20 1smg h VAL 80 CO -0.01 0.26 0.36 -0.03 0.02 0.00 0.00 177.57 178.17 1smg h MET 81 N -0.63 0.20 0.35 1.57 1.85 0.22 0.15 114.93 118.64 1smg h MET 81 Ca -0.01 -0.01 -0.02 0.00 -0.61 0.00 0.00 59.70 59.05 1smg h MET 81 Cb 0.51 -0.04 0.00 0.00 0.43 0.00 0.00 31.60 32.50 1smg h MET 81 CO 0.02 0.13 -0.17 0.52 -0.40 0.00 0.00 176.91 177.01 1smg h MET 82 N 0.20 -0.45 0.00 0.39 2.07 -1.34 -2.90 114.93 112.90 1smg h MET 82 Ca 0.24 0.03 0.00 0.00 -2.07 0.00 0.00 59.70 57.90 1smg h MET 82 Cb 0.69 0.10 0.00 0.00 -1.87 0.00 0.00 31.60 30.52 1smg h MET 82 CO -0.04 -0.30 0.00 0.28 1.07 0.00 0.00 176.91 177.92 1smg n VAL 83 N -3.62 1.22 0.24 -2.22 0.31 -1.09 -1.78 118.33 111.39 1smg n VAL 83 Ca -0.06 0.49 0.11 0.00 -0.01 0.00 0.00 64.34 64.87 1smg n VAL 83 Cb 0.18 -1.44 0.58 0.00 -0.91 0.00 0.00 33.84 32.26 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 -0.49 -2.65 114.38 126.44 1smg h ARG 84 Ca 0.00 0.00 -0.09 0.00 -1.10 0.00 0.00 59.98 58.79 1smg h ARG 84 Cb 0.12 0.00 -0.02 0.00 -1.39 0.00 0.00 29.97 28.69 1smg h ARG 84 CO 0.00 0.19 -1.35 0.94 2.80 0.00 0.00 179.97 182.56 1smg n GLN 85 N -3.57 0.15 0.09 0.20 -0.06 -0.73 -4.56 117.38 108.90 1smg n GLN 85 Ca -0.01 0.04 0.09 0.00 -2.00 0.00 0.00 57.00 55.12 1smg n GLN 85 Cb 0.34 -1.08 0.42 0.00 -4.06 0.00 0.00 30.24 25.86 1smg n GLN 85 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1smg n MET 86 N -2.75 0.12 -0.04 3.69 0.00 -0.74 -2.86 117.12 114.55 1smg n MET 86 Ca -0.11 0.44 -0.09 0.00 0.00 0.00 0.00 57.70 57.95 1smg n MET 86 Cb 0.61 -1.77 -0.03 0.00 0.00 0.00 0.00 33.22 32.03 1smg n MET 86 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 175.97 175.75 1smg h LYS 87 N 0.00 0.04 -5.38 3.17 3.64 -1.70 -3.45 116.57 112.89 1smg h LYS 87 Ca 0.00 -0.00 -0.35 0.00 -1.27 0.00 0.00 60.65 59.03 1smg h LYS 87 Cb 0.22 -0.01 -0.09 0.00 -0.41 0.00 0.00 32.23 31.94 1smg h LYS 87 CO 0.00 0.02 -0.51 0.39 -2.27 0.00 0.00 179.45 177.09 1smg n GLU 88 N -5.16 -3.03 -1.08 1.90 1.02 -1.13 -4.80 120.64 108.36 1smg n GLU 88 Ca -0.03 0.41 -0.08 0.00 -0.02 0.00 0.00 57.16 57.45 1smg n GLU 88 Cb 0.11 -5.08 0.15 0.00 -0.02 0.00 0.00 31.44 26.60 1smg n GLU 88 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 1smg n ASP 89 N -2.18 3.13 0.00 1.62 -0.08 -1.26 -5.22 116.55 112.55 1smg n ASP 89 Ca -0.02 -3.82 0.00 0.00 -1.51 0.00 0.00 54.79 49.44 1smg n ASP 89 Cb 0.54 -0.55 0.00 0.00 2.34 0.00 0.00 41.12 43.45 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32