#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smg s SER 2 N 0.00 4.55 -0.30 0.00 0.15 -1.26 -5.14 113.70 111.70 1smg s SER 2 Ca 0.00 -1.33 -0.17 0.00 0.70 0.00 0.00 55.95 55.14 1smg s SER 2 Cb 0.00 0.50 0.20 0.00 -1.71 0.00 0.00 66.02 65.02 1smg s SER 2 CO 0.00 -1.10 1.26 0.00 1.20 0.00 0.00 173.24 174.60 1smg s MET 3 N -4.24 0.05 0.74 5.44 0.00 -1.26 -5.15 119.30 114.88 1smg s MET 3 Ca 0.29 0.10 -0.13 0.00 0.00 0.00 0.00 55.69 55.94 1smg s MET 3 Cb -0.02 0.03 0.04 0.00 0.00 0.00 0.00 34.83 34.89 1smg s MET 3 CO 0.18 -0.01 1.14 0.95 0.00 0.00 0.00 175.02 177.27 1smg s THR 4 N 1.43 2.85 -0.28 3.16 -4.23 -1.26 -4.86 115.64 112.45 1smg s THR 4 Ca -0.05 0.36 0.24 0.00 -1.18 0.00 0.00 61.69 61.05 1smg s THR 4 Cb -0.02 -2.81 0.25 0.00 1.34 0.00 0.00 72.50 71.26 1smg s THR 4 CO -0.12 -0.28 1.72 0.44 -0.54 0.00 0.00 174.62 175.84 1smg h ASP 5 N -0.58 0.00 0.38 3.99 3.32 -2.02 -1.91 116.42 119.60 1smg h ASP 5 Ca -0.46 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 56.57 1smg h ASP 5 Cb 1.26 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.81 1smg h ASP 5 CO 0.51 0.00 -0.12 1.56 -1.72 0.00 0.00 179.24 179.47 1smg h GLN 6 N 0.00 0.00 0.00 3.56 4.20 -2.01 -1.69 115.11 119.17 1smg h GLN 6 Ca 0.00 0.00 -0.11 0.00 0.06 0.00 0.00 58.65 58.60 1smg h GLN 6 Cb 0.18 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 27.94 1smg h GLN 6 CO 0.00 0.12 -0.53 1.96 -0.67 0.00 0.00 178.83 179.71 1smg h GLN 7 N 0.00 0.00 -0.04 1.46 1.08 -1.70 -1.94 115.11 113.97 1smg h GLN 7 Ca -0.00 0.00 -0.13 0.00 -1.45 0.00 0.00 58.65 57.07 1smg h GLN 7 Cb 0.34 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.76 1smg h GLN 7 CO 0.02 0.53 -0.55 0.00 -0.95 0.00 0.00 178.83 177.87 1smg h ALA 8 N 1.47 0.99 0.05 3.87 0.00 -1.46 -1.99 119.26 122.20 1smg h ALA 8 Ca -0.01 -0.51 -0.28 0.00 0.00 0.00 0.00 54.91 54.11 1smg h ALA 8 Cb 1.15 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.82 1smg h ALA 8 CO 0.07 0.69 -1.51 0.93 0.00 0.00 0.00 179.25 179.43 1smg h GLU 9 N 0.10 0.11 0.33 0.00 5.08 -1.49 -2.42 114.58 116.29 1smg h GLU 9 Ca -0.00 -0.18 -0.02 0.00 -1.00 0.00 0.00 59.36 58.16 1smg h GLU 9 Cb 1.01 0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.33 1smg h GLU 9 CO 0.08 0.88 -0.16 0.00 -1.00 0.00 0.00 179.01 178.81 1smg h ALA 10 N 0.75 -0.44 -0.44 3.43 0.00 -1.30 -1.96 119.26 119.30 1smg h ALA 10 Ca -0.22 -0.19 -0.14 0.00 0.00 0.00 0.00 54.91 54.36 1smg h ALA 10 Cb 1.96 0.17 -0.01 0.00 0.00 0.00 0.00 17.79 19.91 1smg h ALA 10 CO 0.12 -0.52 -0.29 0.00 0.00 0.00 0.00 179.25 178.57 1smg h ARG 11 N -0.90 0.97 -0.12 0.00 3.08 -1.53 -0.45 114.38 115.43 1smg h ARG 11 Ca -0.04 -0.45 -0.01 0.00 0.07 0.00 0.00 59.98 59.54 1smg h ARG 11 Cb 0.52 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.55 1smg h ARG 11 CO 0.07 1.12 0.05 0.00 -1.07 0.00 0.00 179.97 180.14 1smg h ALA 12 N 0.84 1.86 0.00 0.04 0.00 -1.50 -1.87 119.26 118.62 1smg h ALA 12 Ca 0.09 -0.04 -0.16 0.00 0.00 0.00 0.00 54.91 54.80 1smg h ALA 12 Cb 0.87 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.58 1smg h ALA 12 CO 0.08 0.12 -1.25 0.35 0.00 0.00 0.00 179.25 178.54 1smg h PHE 13 N 0.17 0.00 -3.21 0.00 3.57 -1.09 -3.46 116.94 112.92 1smg h PHE 13 Ca 0.04 0.00 -0.56 0.00 3.53 0.00 0.00 57.97 60.99 1smg h PHE 13 Cb 0.04 0.00 -0.03 0.00 2.79 0.00 0.00 35.95 38.75 1smg h PHE 13 CO 0.00 0.60 -0.24 -0.51 -2.23 0.00 0.00 178.31 175.93 1smg s LEU 14 N -5.95 4.21 0.21 0.59 1.43 -0.20 -5.09 118.68 113.89 1smg s LEU 14 Ca -0.02 0.67 0.05 0.00 -1.03 0.00 0.00 54.13 53.81 1smg s LEU 14 Cb 0.08 -3.42 -0.03 0.00 0.03 0.00 0.00 46.19 42.85 1smg s LEU 14 CO 0.80 -0.02 0.25 -0.55 0.23 0.00 0.00 176.35 177.06 1smg s SER 15 N -2.59 5.92 0.39 2.29 0.15 -1.26 -4.80 113.70 113.81 1smg s SER 15 Ca 0.43 -0.05 0.26 0.00 0.70 0.00 0.00 55.95 57.28 1smg s SER 15 Cb -0.12 -1.64 1.41 0.00 -1.71 0.00 0.00 66.02 63.96 1smg s SER 15 CO 0.25 -0.01 1.79 -0.33 1.20 0.00 0.00 173.24 176.14 1smg h GLU 16 N 1.67 0.00 0.00 5.44 5.08 -1.96 -0.76 114.58 124.04 1smg h GLU 16 Ca -0.49 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.87 1smg h GLU 16 Cb 1.22 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.47 1smg h GLU 16 CO 0.63 0.00 0.00 0.39 -1.00 0.00 0.00 179.01 179.03 1smg n GLU 17 N -2.42 0.00 0.22 2.33 1.02 -1.26 -1.72 120.64 118.81 1smg n GLU 17 Ca -0.02 0.46 0.15 0.00 -0.02 0.00 0.00 57.16 57.74 1smg n GLU 17 Cb 0.06 -1.23 0.66 0.00 -0.02 0.00 0.00 31.44 30.91 1smg n GLU 17 CO 0.00 0.00 0.00 0.52 1.18 0.00 0.00 177.13 178.83 1smg h MET 18 N 0.00 0.00 -0.05 3.49 2.86 -1.95 -2.55 114.93 116.72 1smg h MET 18 Ca 0.00 0.00 -0.21 0.00 -2.06 0.00 0.00 59.70 57.43 1smg h MET 18 Cb 0.00 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.66 1smg h MET 18 CO 0.00 0.00 -0.84 0.82 1.06 0.00 0.00 176.91 177.95 1smg h ILE 19 N 0.00 1.37 -0.23 -1.22 2.04 -1.18 -3.15 117.51 115.14 1smg h ILE 19 Ca 0.00 -2.25 -0.11 0.00 1.00 0.00 0.00 64.86 63.50 1smg h ILE 19 Cb 0.35 2.23 -0.01 0.00 -0.74 0.00 0.00 36.82 38.65 1smg h ILE 19 CO 0.00 0.68 -0.33 0.00 0.00 0.00 0.00 178.15 178.50 1smg h ALA 20 N 0.78 1.01 -0.78 1.87 0.00 -0.90 -2.97 119.26 118.27 1smg h ALA 20 Ca -0.06 -0.39 0.00 0.00 0.00 0.00 0.00 54.91 54.46 1smg h ALA 20 Cb 1.45 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 19.09 1smg h ALA 20 CO 0.15 0.60 0.51 0.93 0.00 0.00 0.00 179.25 181.43 1smg h GLU 21 N 0.41 1.04 -0.09 0.00 5.08 -1.51 -1.32 114.58 118.17 1smg h GLU 21 Ca 0.05 -0.07 0.03 0.00 -1.00 0.00 0.00 59.36 58.36 1smg h GLU 21 Cb 0.78 -0.23 -0.00 0.00 0.50 0.00 0.00 28.75 29.80 1smg h GLU 21 CO 0.06 0.70 0.07 0.74 -1.00 0.00 0.00 179.01 179.58 1smg h PHE 22 N 1.06 0.00 0.00 4.33 0.04 -1.51 -0.40 116.94 120.46 1smg h PHE 22 Ca 0.28 0.00 -0.06 0.00 2.80 0.00 0.00 57.97 60.99 1smg h PHE 22 Cb -0.10 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.04 1smg h PHE 22 CO -0.01 0.00 -0.29 -0.22 -0.60 0.00 0.00 178.31 177.19 1smg h LYS 23 N 0.00 0.00 0.28 1.51 3.11 -1.25 -1.53 116.57 118.69 1smg h LYS 23 Ca 0.04 0.00 -0.01 0.00 -2.81 0.00 0.00 60.65 57.87 1smg h LYS 23 Cb 0.18 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.41 1smg h LYS 23 CO -0.00 0.29 -0.14 0.00 -2.81 0.00 0.00 179.45 176.79 1smg h ALA 24 N 1.71 -0.38 0.00 5.00 0.00 -1.04 -2.98 119.26 121.57 1smg h ALA 24 Ca -0.00 -0.18 -0.04 0.00 0.00 0.00 0.00 54.91 54.69 1smg h ALA 24 Cb 0.53 0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.46 1smg h ALA 24 CO 0.04 -0.55 -0.18 0.00 0.00 0.00 0.00 179.25 178.56 1smg h ALA 25 N -0.13 1.28 -0.01 0.00 0.00 -1.54 -3.25 119.26 115.62 1smg h ALA 25 Ca -0.04 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.71 1smg h ALA 25 Cb 0.49 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 1smg h ALA 25 CO 0.06 0.23 -0.05 0.35 0.00 0.00 0.00 179.25 179.84 1smg h PHE 26 N 0.00 -0.13 0.00 0.00 3.57 -1.11 0.23 116.94 119.49 1smg h PHE 26 Ca -0.00 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.50 1smg h PHE 26 Cb 0.45 0.06 0.00 0.00 2.79 0.00 0.00 35.95 39.25 1smg h PHE 26 CO 0.00 -0.05 0.24 -0.44 -2.23 0.00 0.00 178.31 175.83 1smg h ASP 27 N -0.05 0.00 -0.86 0.41 3.32 -1.62 -0.59 116.42 117.04 1smg h ASP 27 Ca 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 57.03 57.02 1smg h ASP 27 Cb 0.06 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 39.57 1smg h ASP 27 CO -0.03 0.00 0.42 -0.03 -1.72 0.00 0.00 179.24 177.88 1smg h MET 28 N 0.00 1.23 -0.01 3.56 4.05 -0.59 -2.04 114.93 121.12 1smg h MET 28 Ca 0.00 -0.17 0.00 0.00 -0.28 0.00 0.00 59.70 59.25 1smg h MET 28 Cb 0.48 -0.22 0.00 0.00 -0.80 0.00 0.00 31.60 31.06 1smg h MET 28 CO 0.00 0.93 -0.14 1.19 0.23 0.00 0.00 176.91 179.13 1smg n PHE 29 N -4.31 0.00 -3.11 1.39 3.72 -0.25 -4.45 117.46 110.45 1smg n PHE 29 Ca 0.09 0.00 -0.38 0.00 -0.05 0.00 0.00 57.45 57.11 1smg n PHE 29 Cb 0.13 -0.04 -0.02 0.00 -0.94 0.00 0.00 39.48 38.61 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 0.04 5.64 0.28 4.37 -0.08 -0.77 -4.81 116.55 121.23 1smg n ASP 30 Ca 0.15 -3.45 0.13 0.00 -1.51 0.00 0.00 54.79 50.10 1smg n ASP 30 Cb 0.40 -1.06 0.81 0.00 2.34 0.00 0.00 41.12 43.61 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 4.90 1.61 0.22 -1.67 0.00 -1.78 -2.21 119.26 120.33 1smg h ALA 31 Ca 0.22 -0.02 -0.33 0.00 0.00 0.00 0.00 54.91 54.77 1smg h ALA 31 Cb 0.61 -0.00 0.02 0.00 0.00 0.00 0.00 17.79 18.42 1smg h ALA 31 CO 1.16 0.03 -1.55 0.22 0.00 0.00 0.00 179.25 179.11 1smg h ASP 32 N 0.00 0.72 -0.53 0.00 1.82 -1.92 -3.49 116.42 113.02 1smg h ASP 32 Ca -0.00 -0.93 0.00 0.00 -0.39 0.00 0.00 57.03 55.71 1smg h ASP 32 Cb 0.06 -0.23 0.00 0.00 0.68 0.00 0.00 39.33 39.83 1smg h ASP 32 CO 0.00 1.73 0.00 0.61 -1.61 0.00 0.00 179.24 179.97 1smg n GLY 33 N 1.78 0.79 0.73 -0.78 0.00 -0.83 -4.98 105.19 101.90 1smg n GLY 33 Ca -0.20 -0.23 0.10 0.00 0.00 0.00 0.00 46.02 45.68 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 -0.26 0.75 2.48 -0.02 0.00 -1.26 -4.88 105.19 101.99 1smg n GLY 34 Ca 0.00 -0.49 -0.06 0.00 0.00 0.00 0.00 46.02 45.47 1smg n GLY 34 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1smg n GLY 35 N 1.21 0.79 3.64 -0.02 0.00 -1.26 -4.94 105.19 104.61 1smg n GLY 35 Ca 0.16 -0.22 -0.07 0.00 0.00 0.00 0.00 46.02 45.88 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 -2.44 -0.71 -0.14 1.61 1.47 -1.26 -4.21 116.67 110.98 1smg s ASP 36 Ca 0.00 1.21 -0.03 0.00 1.18 0.00 0.00 52.55 54.91 1smg s ASP 36 Cb 0.00 1.27 -0.03 0.00 -0.34 0.00 0.00 42.92 43.83 1smg s ASP 36 CO 0.00 -0.20 -0.04 0.27 0.68 0.00 0.00 175.17 175.88 1smg s ILE 37 N 1.10 3.88 0.61 2.11 -4.36 0.51 -4.77 121.20 120.29 1smg s ILE 37 Ca -0.06 -0.37 -0.18 0.00 -0.26 0.00 0.00 60.65 59.79 1smg s ILE 37 Cb -0.05 -2.68 -0.11 0.00 1.25 0.00 0.00 42.46 40.87 1smg s ILE 37 CO -0.13 0.51 0.11 -1.54 0.24 0.00 0.00 174.94 174.13 1smg n SER 38 N 3.31 -2.73 0.00 4.36 3.41 -1.26 -1.85 113.62 118.86 1smg n SER 38 Ca -0.18 0.62 0.04 0.00 -0.26 0.00 0.00 58.87 59.09 1smg n SER 38 Cb 0.53 -1.00 0.19 0.00 -0.26 0.00 0.00 64.21 63.67 1smg n SER 38 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 175.04 175.23 1smg n THR 39 N -1.82 1.25 0.06 6.66 -2.24 -1.26 -2.25 114.28 114.68 1smg n THR 39 Ca 0.08 0.31 -0.21 0.00 -2.27 0.00 0.00 64.05 61.97 1smg n THR 39 Cb 0.49 -1.16 -0.11 0.00 -2.10 0.00 0.00 70.33 67.44 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 0.66 0.00 -0.78 2.10 -1.97 -3.06 116.57 113.51 1smg h LYS 40 Ca 0.00 -0.77 0.00 0.00 -2.00 0.00 0.00 60.65 57.88 1smg h LYS 40 Cb 0.13 0.23 0.00 0.00 -0.90 0.00 0.00 32.23 31.69 1smg h LYS 40 CO 0.00 1.34 0.00 0.00 -2.00 0.00 0.00 179.45 178.79 1smg n ALA 41 N -2.65 1.80 -0.02 0.07 0.00 -0.95 -2.78 120.51 115.97 1smg n ALA 41 Ca -0.12 -0.06 -0.00 0.00 0.00 0.00 0.00 53.44 53.26 1smg n ALA 41 Cb 0.92 -1.26 0.29 0.00 0.00 0.00 0.00 19.45 19.40 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 0.53 -1.59 0.00 -0.00 -1.61 -1.86 115.31 110.78 1smg h LEU 42 Ca 0.00 -0.09 -0.05 0.00 -0.00 0.00 0.00 57.88 57.74 1smg h LEU 42 Cb 0.23 -0.14 -0.01 0.00 -0.00 0.00 0.00 40.66 40.75 1smg h LEU 42 CO 0.00 0.57 -0.22 1.23 -0.00 0.00 0.00 178.44 180.03 1smg h GLY 43 N 0.83 0.00 1.05 0.83 0.00 -1.71 -1.41 103.07 102.67 1smg h GLY 43 Ca 0.12 0.00 -0.21 0.00 0.00 0.00 0.00 47.33 47.24 1smg h GLY 43 CO 0.01 0.00 -0.75 -0.84 0.00 0.00 0.00 176.54 174.95 1smg h THR 44 N 0.00 1.32 -0.02 4.70 2.02 -1.54 -3.17 112.91 116.23 1smg h THR 44 Ca -0.00 -2.02 -0.10 0.00 0.77 0.00 0.00 66.41 65.06 1smg h THR 44 Cb 0.41 2.23 -0.01 0.00 -1.74 0.00 0.00 68.15 69.03 1smg h THR 44 CO 0.03 0.62 -0.44 0.58 0.37 0.00 0.00 175.52 176.68 1smg h VAL 45 N 0.31 1.32 -0.18 3.16 2.07 -1.20 -2.03 116.25 119.69 1smg h VAL 45 Ca -0.07 -1.53 0.05 0.00 0.82 0.00 0.00 66.70 65.98 1smg h VAL 45 Cb 1.41 1.80 -0.06 0.00 -1.52 0.00 0.00 31.29 32.91 1smg h VAL 45 CO 0.15 0.44 -0.24 0.24 0.02 0.00 0.00 177.57 178.18 1smg h MET 46 N 0.04 -0.27 0.00 1.57 2.86 -1.24 -1.14 114.93 116.75 1smg h MET 46 Ca -0.00 0.02 0.00 0.00 -2.06 0.00 0.00 59.70 57.66 1smg h MET 46 Cb 0.79 0.06 0.00 0.00 0.06 0.00 0.00 31.60 32.51 1smg h MET 46 CO 0.06 -0.18 -0.13 0.07 1.06 0.00 0.00 176.91 177.79 1smg h ARG 47 N -0.28 0.00 -0.02 1.72 -0.00 -1.54 -3.18 114.38 111.09 1smg h ARG 47 Ca 0.12 0.00 -0.06 0.00 -0.00 0.00 0.00 59.98 60.04 1smg h ARG 47 Cb 0.45 0.00 -0.01 0.00 -0.00 0.00 0.00 29.97 30.42 1smg h ARG 47 CO -0.34 0.00 -0.28 0.00 -0.00 0.00 0.00 179.97 179.34 1smg h MET 48 N 0.00 0.03 0.00 0.08 -0.00 -0.47 -2.52 114.93 112.05 1smg h MET 48 Ca 0.00 -0.01 -0.06 0.00 -0.00 0.00 0.00 59.70 59.63 1smg h MET 48 Cb 0.89 -0.00 -0.01 0.00 -0.00 0.00 0.00 31.60 32.48 1smg h MET 48 CO 0.00 0.31 -1.18 1.28 -0.00 0.00 0.00 176.91 177.32 1smg n LEU 49 N -4.19 0.82 0.00 -0.10 4.77 -0.86 -5.00 117.00 112.44 1smg n LEU 49 Ca -0.02 0.33 0.00 0.00 -0.03 0.00 0.00 56.01 56.29 1smg n LEU 49 Cb 0.34 -0.01 0.00 0.00 -2.33 0.00 0.00 43.42 41.42 1smg n LEU 49 CO 0.38 -0.07 0.00 0.61 -1.33 0.00 0.00 177.39 176.98 1smg n GLY 50 N 1.26 2.61 3.61 -0.72 0.00 -0.95 -5.09 105.19 105.92 1smg n GLY 50 Ca -0.04 -0.60 -0.50 0.00 0.00 0.00 0.00 46.02 44.88 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 1.42 -3.48 1.61 10.64 -1.24 -4.69 117.38 121.63 1smg n GLN 51 Ca 0.00 0.51 -0.28 0.00 -1.83 0.00 0.00 57.00 55.40 1smg n GLN 51 Cb 0.00 -2.18 -0.13 0.00 -0.86 0.00 0.00 30.24 27.07 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 0.55 3.04 0.92 2.61 3.04 -1.26 -3.33 114.94 120.51 1smg s ASN 52 Ca 0.82 -1.72 0.00 0.00 0.04 0.00 0.00 52.86 52.00 1smg s ASN 52 Cb -0.87 -0.28 0.00 0.00 -1.54 0.00 0.00 41.25 38.56 1smg s ASN 52 CO 0.45 -0.36 0.00 -0.81 -3.04 0.00 0.00 177.10 173.34 1smg n PRO 53 N 4.60 -0.16 -2.64 0.43 -0.04 -1.26 -5.04 135.00 130.90 1smg n PRO 53 Ca 0.04 0.00 -0.31 0.00 -0.04 0.00 0.00 63.50 63.19 1smg n PRO 53 Cb 0.40 0.00 -0.03 0.00 -0.04 0.00 0.00 33.50 33.83 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 -0.92 4.72 0.10 0.52 -4.23 -1.26 -4.94 115.64 109.64 1smg s THR 54 Ca 0.00 0.76 -0.33 0.00 -1.18 0.00 0.00 61.69 60.94 1smg s THR 54 Cb 0.00 -3.75 -0.14 0.00 1.34 0.00 0.00 72.50 69.95 1smg s THR 54 CO 0.00 -0.64 1.58 0.11 -0.54 0.00 0.00 174.62 175.12 1smg h LYS 55 N 0.95 -0.78 -0.41 3.99 1.79 -2.00 -1.50 116.57 118.61 1smg h LYS 55 Ca -0.47 0.05 0.08 0.00 -2.18 0.00 0.00 60.65 58.14 1smg h LYS 55 Cb 1.19 0.18 -0.08 0.00 -1.58 0.00 0.00 32.23 31.93 1smg h LYS 55 CO 0.63 -0.52 -0.15 1.49 -1.08 0.00 0.00 179.45 179.81 1smg h GLU 56 N -0.81 -0.07 -0.98 3.15 4.81 -2.00 0.19 114.58 118.86 1smg h GLU 56 Ca -0.02 0.00 0.24 0.00 -0.13 0.00 0.00 59.36 59.45 1smg h GLU 56 Cb 0.77 0.02 -0.08 0.00 0.63 0.00 0.00 28.75 30.08 1smg h GLU 56 CO -0.17 -0.04 0.64 1.49 -0.73 0.00 0.00 179.01 180.20 1smg h GLU 57 N -0.07 0.41 -0.29 1.92 4.81 -1.81 0.27 114.58 119.82 1smg h GLU 57 Ca 0.20 -0.02 -0.13 0.00 -0.13 0.00 0.00 59.36 59.27 1smg h GLU 57 Cb 0.37 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.65 1smg h GLU 57 CO -0.46 0.27 -0.37 1.25 -0.73 0.00 0.00 179.01 178.97 1smg h LEU 58 N 0.42 0.69 -0.35 1.64 6.46 0.37 -2.85 115.31 121.69 1smg h LEU 58 Ca 0.54 -0.30 0.02 0.00 -0.12 0.00 0.00 57.88 58.02 1smg h LEU 58 Cb 1.34 -0.19 -0.03 0.00 -0.73 0.00 0.00 40.66 41.05 1smg h LEU 58 CO -0.24 0.99 0.19 0.44 -0.62 0.00 0.00 178.44 179.20 1smg h ASP 59 N 0.55 0.29 0.49 1.25 3.32 0.14 0.17 116.42 122.63 1smg h ASP 59 Ca 0.05 0.01 -0.00 0.00 0.02 0.00 0.00 57.03 57.11 1smg h ASP 59 Cb 0.89 -0.05 -0.00 0.00 0.22 0.00 0.00 39.33 40.39 1smg h ASP 59 CO 0.08 0.21 -0.02 0.00 -1.72 0.00 0.00 179.24 177.80 1smg h ALA 60 N 1.17 1.04 0.13 3.45 0.00 -1.40 -2.36 119.26 121.29 1smg h ALA 60 Ca 0.14 -0.01 -0.30 0.00 0.00 0.00 0.00 54.91 54.74 1smg h ALA 60 Cb 0.03 -0.00 0.03 0.00 0.00 0.00 0.00 17.79 17.85 1smg h ALA 60 CO -0.08 0.02 -1.25 0.82 0.00 0.00 0.00 179.25 178.75 1smg h ILE 61 N 0.00 1.29 -0.63 0.00 2.04 -0.77 -2.61 117.51 116.83 1smg h ILE 61 Ca -0.00 -2.48 -0.01 0.00 1.00 0.00 0.00 64.86 63.37 1smg h ILE 61 Cb 0.26 2.75 -0.03 0.00 -0.74 0.00 0.00 36.82 39.06 1smg h ILE 61 CO 0.00 0.75 0.36 0.40 0.00 0.00 0.00 178.15 179.67 1smg h ILE 62 N 0.24 1.19 -0.38 -0.67 2.04 -0.73 -0.34 117.51 118.86 1smg h ILE 62 Ca -0.19 -0.45 -0.09 0.00 1.00 0.00 0.00 64.86 65.12 1smg h ILE 62 Cb 1.93 0.35 -0.01 0.00 -0.74 0.00 0.00 36.82 38.35 1smg h ILE 62 CO 0.24 0.20 -0.10 -0.08 0.00 0.00 0.00 178.15 178.42 1smg h GLU 63 N 0.85 0.75 0.00 2.37 4.57 -1.58 -1.26 114.58 120.27 1smg h GLU 63 Ca 0.22 -0.29 -0.04 0.00 -1.18 0.00 0.00 59.36 58.08 1smg h GLU 63 Cb 0.01 -0.04 -0.01 0.00 -0.16 0.00 0.00 28.75 28.55 1smg h GLU 63 CO -0.04 0.89 -0.18 1.49 -1.18 0.00 0.00 179.01 179.99 1smg h GLU 64 N 0.55 0.00 0.11 1.92 4.22 -1.16 -2.82 114.58 117.40 1smg h GLU 64 Ca 0.10 0.00 -0.30 0.00 0.08 0.00 0.00 59.36 59.24 1smg h GLU 64 Cb 0.62 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.86 1smg h GLU 64 CO 0.04 0.18 -1.46 0.28 -2.18 0.00 0.00 179.01 175.86 1smg h VAL 65 N 0.00 1.23 -0.54 0.32 2.07 -0.76 -3.37 116.25 115.19 1smg h VAL 65 Ca -0.00 -2.86 -0.73 0.00 0.82 0.00 0.00 66.70 63.93 1smg h VAL 65 Cb 0.48 2.79 -0.08 0.00 -1.52 0.00 0.00 31.29 32.95 1smg h VAL 65 CO 0.02 0.83 2.75 -0.67 0.02 0.00 0.00 177.57 180.52 1smg n ASP 66 N -3.45 4.70 0.02 0.57 2.03 -0.50 -4.67 116.55 115.26 1smg n ASP 66 Ca -0.14 -2.94 0.06 0.00 0.52 0.00 0.00 54.79 52.29 1smg n ASP 66 Cb 1.04 -1.58 0.27 0.00 -0.72 0.00 0.00 41.12 40.12 1smg n ASP 66 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 1smg n GLU 67 N 5.00 0.03 -0.10 -0.67 -0.58 -1.26 -3.34 120.64 119.72 1smg n GLU 67 Ca 0.49 0.35 -0.18 0.00 -0.42 0.00 0.00 57.16 57.40 1smg n GLU 67 Cb 0.37 -1.56 -0.06 0.00 -0.57 0.00 0.00 31.44 29.61 1smg n GLU 67 CO 0.00 0.00 0.00 -0.40 -0.48 0.00 0.00 177.13 176.25 1smg n ASP 68 N -1.62 1.71 0.00 1.62 5.75 -1.26 -5.04 116.55 117.70 1smg n ASP 68 Ca 0.02 0.29 0.00 0.00 -0.01 0.00 0.00 54.79 55.09 1smg n ASP 68 Cb 0.13 -0.68 0.00 0.00 -1.03 0.00 0.00 41.12 39.54 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 1.64 1.97 0.00 6.12 0.00 -1.21 -4.98 105.19 108.72 1smg n GLY 69 Ca -0.33 0.00 0.12 0.00 0.00 0.00 0.00 46.02 45.82 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 0.00 0.00 -0.74 1.61 3.41 -1.26 -4.87 113.62 111.77 1smg n SER 70 Ca 0.00 0.10 -0.07 0.00 -0.26 0.00 0.00 58.87 58.64 1smg n SER 70 Cb 0.00 -0.35 -0.01 0.00 -0.26 0.00 0.00 64.21 63.59 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 0.94 0.20 3.54 5.00 0.00 -1.26 -5.01 105.19 108.60 1smg n GLY 71 Ca 0.10 -0.62 -0.15 0.00 0.00 0.00 0.00 46.02 45.35 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 -2.33 0.00 -0.02 2.61 -4.23 -1.26 -4.65 115.64 105.76 1smg s THR 72 Ca 0.00 -0.03 -0.02 0.00 -1.18 0.00 0.00 61.69 60.46 1smg s THR 72 Cb 0.00 -0.93 -0.04 0.00 1.34 0.00 0.00 72.50 72.87 1smg s THR 72 CO 0.00 -0.01 0.14 -0.63 -0.54 0.00 0.00 174.62 173.57 1smg s ILE 73 N -0.22 5.15 0.30 2.99 -1.09 -0.77 -4.89 121.20 122.67 1smg s ILE 73 Ca -0.04 -0.23 0.03 0.00 -2.23 0.00 0.00 60.65 58.18 1smg s ILE 73 Cb -0.03 -3.37 -0.06 0.00 -1.58 0.00 0.00 42.46 37.42 1smg s ILE 73 CO 0.04 0.36 0.06 1.51 -1.23 0.00 0.00 174.94 175.68 1smg s ASP 74 N -1.77 2.07 0.26 3.58 -4.77 -1.26 -0.36 116.67 114.41 1smg s ASP 74 Ca 0.24 -1.37 -0.02 0.00 -3.30 0.00 0.00 52.55 48.11 1smg s ASP 74 Cb -0.12 -0.02 0.49 0.00 -1.09 0.00 0.00 42.92 42.18 1smg s ASP 74 CO 0.15 -0.63 1.78 0.15 0.70 0.00 0.00 175.17 177.33 1smg h PHE 75 N 2.20 0.83 -0.69 2.11 3.57 -2.00 0.20 116.94 123.17 1smg h PHE 75 Ca -0.40 0.03 0.08 0.00 3.53 0.00 0.00 57.97 61.21 1smg h PHE 75 Cb 1.24 -0.24 -0.06 0.00 2.79 0.00 0.00 35.95 39.68 1smg h PHE 75 CO 0.55 0.26 0.36 0.93 -2.23 0.00 0.00 178.31 178.18 1smg h GLU 76 N 0.71 0.62 0.00 1.11 5.08 -1.95 0.10 114.58 120.25 1smg h GLU 76 Ca 0.44 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.77 1smg h GLU 76 Cb 0.55 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.66 1smg h GLU 76 CO -0.32 0.41 0.00 0.39 -1.00 0.00 0.00 179.01 178.50 1smg n GLU 77 N -4.83 0.25 0.39 2.33 1.02 -0.18 -3.81 120.64 115.81 1smg n GLU 77 Ca 0.10 0.22 -0.17 0.00 -0.02 0.00 0.00 57.16 57.29 1smg n GLU 77 Cb 0.23 -1.80 -0.08 0.00 -0.02 0.00 0.00 31.44 29.77 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 -0.93 -0.95 -0.32 3.04 0.20 -2.39 116.94 115.58 1smg h PHE 78 Ca 0.00 -0.02 0.28 0.00 3.98 0.00 0.00 57.97 62.20 1smg h PHE 78 Cb 0.70 0.31 -0.04 0.00 2.56 0.00 0.00 35.95 39.48 1smg h PHE 78 CO 0.00 -0.56 0.68 -0.07 -2.02 0.00 0.00 178.31 176.34 1smg h LEU 79 N -1.19 0.01 -0.11 0.59 3.38 -1.62 0.82 115.31 117.20 1smg h LEU 79 Ca -0.10 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.86 1smg h LEU 79 Cb 0.79 -0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.53 1smg h LEU 79 CO 0.17 0.00 0.03 0.58 0.09 0.00 0.00 178.44 179.31 1smg h VAL 80 N 0.01 1.18 -0.68 1.22 2.07 -1.56 -2.86 116.25 115.63 1smg h VAL 80 Ca 0.46 -0.56 0.12 0.00 0.82 0.00 0.00 66.70 67.54 1smg h VAL 80 Cb 1.81 1.35 -0.09 0.00 -1.52 0.00 0.00 31.29 32.83 1smg h VAL 80 CO -0.01 0.16 0.22 -0.03 0.02 0.00 0.00 177.57 177.93 1smg h MET 81 N -0.01 0.35 0.00 1.57 -1.53 -0.46 0.12 114.93 114.97 1smg h MET 81 Ca 0.04 -0.02 0.00 0.00 -3.44 0.00 0.00 59.70 56.27 1smg h MET 81 Cb 0.23 -0.08 0.00 0.00 -0.55 0.00 0.00 31.60 31.20 1smg h MET 81 CO -0.00 0.23 0.00 -1.33 0.14 0.00 0.00 176.91 175.95 1smg n MET 82 N -5.06 0.00 0.29 0.39 2.00 -1.09 -1.01 117.12 112.64 1smg n MET 82 Ca 0.11 0.62 0.16 0.00 0.00 0.00 0.00 57.70 58.59 1smg n MET 82 Cb 0.36 -1.42 0.79 0.00 0.00 0.00 0.00 33.22 32.96 1smg n MET 82 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 175.97 176.25 1smg h VAL 83 N 0.00 0.07 -0.40 2.03 2.07 -1.40 0.97 116.25 119.59 1smg h VAL 83 Ca 0.00 0.00 -0.09 0.00 0.82 0.00 0.00 66.70 67.43 1smg h VAL 83 Cb 0.00 0.65 -0.01 0.00 -1.52 0.00 0.00 31.29 30.41 1smg h VAL 83 CO 0.00 0.00 -0.09 -0.09 0.02 0.00 0.00 177.57 177.41 1smg h ARG 84 N 0.00 0.77 0.47 1.57 9.65 0.78 -2.49 114.38 125.13 1smg h ARG 84 Ca 0.04 -0.29 -0.02 0.00 -1.10 0.00 0.00 59.98 58.60 1smg h ARG 84 Cb 0.77 -0.05 0.00 0.00 -1.39 0.00 0.00 29.97 29.30 1smg h ARG 84 CO -0.00 0.90 -0.23 1.96 2.80 0.00 0.00 179.97 185.40 1smg h GLN 85 N 0.59 -0.61 -1.43 0.20 1.08 0.13 -3.08 115.11 111.99 1smg h GLN 85 Ca 0.10 0.04 0.44 0.00 -1.45 0.00 0.00 58.65 57.78 1smg h GLN 85 Cb 0.61 0.14 -0.10 0.00 -0.05 0.00 0.00 27.48 28.08 1smg h GLN 85 CO 0.04 -0.41 0.98 0.00 -0.95 0.00 0.00 178.83 178.49 1smg h MET 86 N -1.09 0.08 -3.06 1.46 -0.00 -1.60 -2.14 114.93 108.57 1smg h MET 86 Ca -0.06 -0.00 -0.72 0.00 -0.00 0.00 0.00 59.70 58.91 1smg h MET 86 Cb 0.48 -0.02 -0.34 0.00 -0.00 0.00 0.00 31.60 31.72 1smg h MET 86 CO 0.11 0.05 0.08 1.63 -0.00 0.00 0.00 176.91 178.77 1smg n LYS 87 N -4.41 3.13 -1.80 -0.10 5.02 -0.94 -5.05 118.16 114.00 1smg n LYS 87 Ca 0.36 -4.53 -0.41 0.00 -2.02 0.00 0.00 58.31 51.71 1smg n LYS 87 Cb 1.49 -2.42 -0.01 0.00 -0.02 0.00 0.00 35.03 34.07 1smg n LYS 87 CO 0.00 0.00 0.00 -1.83 -0.52 0.00 0.00 177.40 175.05 1smg s GLU 88 N -1.88 4.12 -1.20 1.97 -1.05 -0.81 -2.12 118.70 117.74 1smg s GLU 88 Ca 0.31 2.56 -0.07 0.00 -0.15 0.00 0.00 54.97 57.62 1smg s GLU 88 Cb -0.01 -3.00 0.01 0.00 -0.44 0.00 0.00 34.13 30.68 1smg s GLU 88 CO -0.05 -0.58 1.04 -0.25 0.95 0.00 0.00 175.26 176.37 1smg n ASP 89 N 1.49 -5.68 0.00 0.83 9.92 -1.26 -5.12 116.55 116.73 1smg n ASP 89 Ca 0.05 -0.48 0.00 0.00 -0.53 0.00 0.00 54.79 53.83 1smg n ASP 89 Cb 0.38 -4.53 0.00 0.00 -0.64 0.00 0.00 41.12 36.33 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33