#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 -4.63 0.00 3.41 -1.26 -5.07 113.62 106.08 1smg n SER 2 Ca 0.00 -1.60 -0.43 0.00 -0.26 0.00 0.00 58.87 56.58 1smg n SER 2 Cb 0.00 -0.12 -0.02 0.00 -0.26 0.00 0.00 64.21 63.81 1smg n SER 2 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1smg s MET 3 N 0.00 3.91 1.13 4.33 0.00 -1.26 -5.02 119.30 122.40 1smg s MET 3 Ca 0.00 1.04 -0.19 0.00 0.00 0.00 0.00 55.69 56.54 1smg s MET 3 Cb 0.00 -3.84 0.27 0.00 0.00 0.00 0.00 34.83 31.26 1smg s MET 3 CO -0.00 -1.12 1.20 0.95 0.00 0.00 0.00 175.02 176.05 1smg s THR 4 N 4.20 1.72 0.09 3.16 -4.23 -1.26 -4.79 115.64 114.52 1smg s THR 4 Ca 0.51 0.00 -0.16 0.00 -1.18 0.00 0.00 61.69 60.86 1smg s THR 4 Cb -0.13 -2.69 -0.09 0.00 1.34 0.00 0.00 72.50 70.93 1smg s THR 4 CO 0.23 0.00 1.42 0.44 -0.54 0.00 0.00 174.62 176.17 1smg h ASP 5 N -2.30 0.65 -0.98 3.99 3.32 -1.98 -1.01 116.42 118.11 1smg h ASP 5 Ca -0.44 -0.45 0.09 0.00 0.02 0.00 0.00 57.03 56.25 1smg h ASP 5 Cb 1.26 -0.18 -0.07 0.00 0.22 0.00 0.00 39.33 40.56 1smg h ASP 5 CO 0.32 0.97 0.63 0.06 -1.72 0.00 0.00 179.24 179.50 1smg h GLN 6 N 0.34 1.04 0.00 3.56 3.07 -2.00 0.13 115.11 121.25 1smg h GLN 6 Ca 0.05 -0.06 -0.02 0.00 0.09 0.00 0.00 58.65 58.71 1smg h GLN 6 Cb 0.77 -0.23 -0.00 0.00 0.08 0.00 0.00 27.48 28.09 1smg h GLN 6 CO 0.06 0.69 -0.09 1.96 0.09 0.00 0.00 178.83 181.53 1smg h GLN 7 N 1.07 0.00 -0.21 0.06 4.20 -1.88 -2.79 115.11 115.56 1smg h GLN 7 Ca 0.44 0.00 -0.14 0.00 0.06 0.00 0.00 58.65 59.02 1smg h GLN 7 Cb 0.30 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.08 1smg h GLN 7 CO -0.20 0.09 -0.40 0.00 -0.67 0.00 0.00 178.83 177.65 1smg h ALA 8 N 1.91 0.33 0.00 3.87 0.00 0.61 -2.68 119.26 123.31 1smg h ALA 8 Ca -0.00 -0.45 -0.11 0.00 0.00 0.00 0.00 54.91 54.34 1smg h ALA 8 Cb 0.97 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.69 1smg h ALA 8 CO 0.01 0.43 -0.55 0.93 0.00 0.00 0.00 179.25 180.08 1smg h GLU 9 N 0.34 0.00 0.35 0.00 5.08 -1.36 -2.50 114.58 116.48 1smg h GLU 9 Ca 0.01 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.35 1smg h GLU 9 Cb 1.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.25 1smg h GLU 9 CO 0.09 0.55 -0.17 0.00 -1.00 0.00 0.00 179.01 178.48 1smg h ALA 10 N 1.45 -0.47 0.00 3.43 0.00 -1.42 -1.19 119.26 121.06 1smg h ALA 10 Ca -0.01 -0.18 -0.02 0.00 0.00 0.00 0.00 54.91 54.71 1smg h ALA 10 Cb 1.21 0.18 -0.00 0.00 0.00 0.00 0.00 17.79 19.18 1smg h ALA 10 CO 0.07 -0.62 -0.10 0.00 0.00 0.00 0.00 179.25 178.60 1smg h ARG 11 N -0.75 0.00 -0.05 0.00 3.08 -1.54 -1.36 114.38 113.75 1smg h ARG 11 Ca -0.05 0.00 -0.19 0.00 0.07 0.00 0.00 59.98 59.82 1smg h ARG 11 Cb 0.51 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.55 1smg h ARG 11 CO 0.08 0.10 -0.77 0.00 -1.07 0.00 0.00 179.97 178.31 1smg h ALA 12 N 1.90 0.59 0.00 0.04 0.00 -1.18 -3.10 119.26 117.50 1smg h ALA 12 Ca -0.00 -0.63 0.00 0.00 0.00 0.00 0.00 54.91 54.28 1smg h ALA 12 Cb 0.44 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.17 1smg h ALA 12 CO 0.01 0.79 -0.61 0.35 0.00 0.00 0.00 179.25 179.80 1smg h PHE 13 N 0.22 0.00 -3.24 0.00 3.04 -0.73 -3.45 116.94 112.78 1smg h PHE 13 Ca -0.04 0.00 -0.59 0.00 3.98 0.00 0.00 57.97 61.32 1smg h PHE 13 Cb 1.35 0.00 -0.08 0.00 2.56 0.00 0.00 35.95 39.78 1smg h PHE 13 CO 0.04 0.00 -0.24 -0.51 -2.02 0.00 0.00 178.31 175.58 1smg s LEU 14 N -4.89 4.30 0.44 0.59 1.43 -0.56 -5.07 118.68 114.93 1smg s LEU 14 Ca 0.05 0.70 -0.20 0.00 -1.03 0.00 0.00 54.13 53.65 1smg s LEU 14 Cb 0.11 -2.53 -0.11 0.00 0.03 0.00 0.00 46.19 43.70 1smg s LEU 14 CO 0.73 0.11 0.95 -0.44 0.23 0.00 0.00 176.35 177.92 1smg s SER 15 N 0.22 6.89 0.58 2.29 0.01 -1.26 -4.84 113.70 117.59 1smg s SER 15 Ca 0.21 1.66 0.28 0.00 1.31 0.00 0.00 55.95 59.41 1smg s SER 15 Cb -0.14 -2.53 1.73 0.00 0.21 0.00 0.00 66.02 65.28 1smg s SER 15 CO 0.08 -0.38 2.21 1.05 0.41 0.00 0.00 173.24 176.61 1smg h GLU 16 N 1.79 0.00 0.39 12.44 4.11 -1.97 -0.16 114.58 131.18 1smg h GLU 16 Ca -0.49 0.00 -0.02 0.00 0.07 0.00 0.00 59.36 58.92 1smg h GLU 16 Cb 1.18 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.43 1smg h GLU 16 CO 0.61 0.00 -0.19 0.93 0.07 0.00 0.00 179.01 180.44 1smg h GLU 17 N 0.00 -0.50 0.00 1.06 5.08 -2.00 -1.04 114.58 117.18 1smg h GLU 17 Ca 0.02 0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.42 1smg h GLU 17 Cb 0.12 0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.48 1smg h GLU 17 CO -0.00 -0.20 0.00 0.52 -1.00 0.00 0.00 179.01 178.33 1smg h MET 18 N -0.98 0.00 0.12 2.33 2.86 -1.86 -2.47 114.93 114.93 1smg h MET 18 Ca -0.05 0.00 -0.28 0.00 -2.06 0.00 0.00 59.70 57.31 1smg h MET 18 Cb 0.54 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.20 1smg h MET 18 CO 0.09 0.00 -1.27 0.82 1.06 0.00 0.00 176.91 177.60 1smg h ILE 19 N 0.00 1.46 0.00 -1.22 2.04 -0.90 -3.10 117.51 115.79 1smg h ILE 19 Ca 0.00 -3.04 -0.07 0.00 1.00 0.00 0.00 64.86 62.75 1smg h ILE 19 Cb 0.34 2.92 -0.01 0.00 -0.74 0.00 0.00 36.82 39.33 1smg h ILE 19 CO 0.00 0.88 -0.34 0.00 0.00 0.00 0.00 178.15 178.70 1smg h ALA 20 N 0.58 1.36 -0.00 1.87 0.00 -0.71 -2.52 119.26 119.84 1smg h ALA 20 Ca -0.15 -0.31 -0.17 0.00 0.00 0.00 0.00 54.91 54.29 1smg h ALA 20 Cb 1.97 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 19.69 1smg h ALA 20 CO 0.20 0.42 -0.80 1.05 0.00 0.00 0.00 179.25 180.12 1smg h GLU 21 N 0.00 0.08 -0.63 0.00 4.11 -1.56 -3.20 114.58 113.39 1smg h GLU 21 Ca -0.00 -0.08 -0.05 0.00 0.07 0.00 0.00 59.36 59.29 1smg h GLU 21 Cb 0.63 0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.87 1smg h GLU 21 CO 0.04 0.83 0.19 0.74 0.07 0.00 0.00 179.01 180.89 1smg h PHE 22 N 0.05 1.02 -0.21 2.06 -1.00 -1.37 -1.67 116.94 115.81 1smg h PHE 22 Ca -0.02 -0.11 0.06 0.00 2.81 0.00 0.00 57.97 60.72 1smg h PHE 22 Cb 1.40 -0.29 -0.01 0.00 3.61 0.00 0.00 35.95 40.66 1smg h PHE 22 CO 0.01 0.84 0.41 -0.22 -1.61 0.00 0.00 178.31 177.73 1smg h LYS 23 N 0.91 0.00 0.73 1.51 3.11 -1.52 -1.84 116.57 119.47 1smg h LYS 23 Ca 0.20 0.00 -0.04 0.00 -2.81 0.00 0.00 60.65 58.01 1smg h LYS 23 Cb 0.30 0.00 0.01 0.00 -1.00 0.00 0.00 32.23 31.54 1smg h LYS 23 CO -0.01 0.00 -0.35 0.00 -2.81 0.00 0.00 179.45 176.28 1smg h ALA 24 N 1.39 -1.09 -0.88 5.00 0.00 -1.42 -2.13 119.26 120.12 1smg h ALA 24 Ca 0.10 -0.22 0.05 0.00 0.00 0.00 0.00 54.91 54.85 1smg h ALA 24 Cb 0.91 0.38 -0.05 0.00 0.00 0.00 0.00 17.79 19.03 1smg h ALA 24 CO -0.00 -1.02 0.58 0.00 0.00 0.00 0.00 179.25 178.80 1smg h ALA 25 N -1.40 1.50 0.23 0.00 0.00 -1.47 -2.46 119.26 115.68 1smg h ALA 25 Ca -0.10 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.78 1smg h ALA 25 Cb 0.76 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 18.24 1smg h ALA 25 CO 0.17 0.38 -0.42 0.35 0.00 0.00 0.00 179.25 179.72 1smg h PHE 26 N 1.03 -1.20 0.00 0.00 3.57 -1.30 0.16 116.94 119.19 1smg h PHE 26 Ca 0.37 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.89 1smg h PHE 26 Cb 0.14 0.49 0.00 0.00 2.79 0.00 0.00 35.95 39.37 1smg h PHE 26 CO -0.00 -0.51 0.19 0.22 -2.23 0.00 0.00 178.31 175.98 1smg h ASP 27 N -0.70 0.00 0.54 0.41 3.58 -1.13 0.60 116.42 119.72 1smg h ASP 27 Ca -0.03 0.00 -0.03 0.00 0.42 0.00 0.00 57.03 57.40 1smg h ASP 27 Cb 0.66 0.00 0.01 0.00 1.72 0.00 0.00 39.33 41.71 1smg h ASP 27 CO -0.16 0.00 -0.26 -0.03 -2.88 0.00 0.00 179.24 175.92 1smg h MET 28 N 0.00 -0.69 -0.00 0.28 4.05 -0.23 -3.13 114.93 115.21 1smg h MET 28 Ca 0.00 0.05 0.00 0.00 -0.28 0.00 0.00 59.70 59.47 1smg h MET 28 Cb 0.39 0.16 0.00 0.00 -0.80 0.00 0.00 31.60 31.35 1smg h MET 28 CO 0.00 -0.46 -0.01 1.19 0.23 0.00 0.00 176.91 177.86 1smg n PHE 29 N -4.46 0.00 -2.27 1.39 3.72 -0.99 -4.29 117.46 110.56 1smg n PHE 29 Ca -0.09 0.00 -0.42 0.00 -0.05 0.00 0.00 57.45 56.89 1smg n PHE 29 Cb 0.28 -0.31 0.00 0.00 -0.94 0.00 0.00 39.48 38.52 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 -1.30 5.03 0.00 4.37 2.03 0.17 -4.49 116.55 122.35 1smg n ASP 30 Ca 0.13 -3.09 0.13 0.00 0.52 0.00 0.00 54.79 52.49 1smg n ASP 30 Cb 0.26 -1.49 0.70 0.00 -0.72 0.00 0.00 41.12 39.87 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 4.01 2.37 0.01 -1.67 0.00 -1.26 -3.25 120.51 120.72 1smg n ALA 31 Ca 0.41 -0.13 -0.07 0.00 0.00 0.00 0.00 53.44 53.65 1smg n ALA 31 Cb 0.36 -1.44 0.11 0.00 0.00 0.00 0.00 19.45 18.48 1smg n ALA 31 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 1smg h ASP 32 N 0.00 0.54 0.00 0.00 3.58 -1.83 -3.46 116.42 115.25 1smg h ASP 32 Ca 0.00 -0.25 0.00 0.00 0.42 0.00 0.00 57.03 57.20 1smg h ASP 32 Cb 0.23 -0.15 0.00 0.00 1.72 0.00 0.00 39.33 41.12 1smg h ASP 32 CO 0.00 0.92 0.00 0.61 -2.88 0.00 0.00 179.24 177.89 1smg n GLY 33 N 0.05 2.43 0.18 -0.78 0.00 -1.20 -4.82 105.19 101.05 1smg n GLY 33 Ca -0.02 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.12 1smg n GLY 33 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1smg h GLY 34 N 0.00 0.00 0.00 -0.02 0.00 -1.90 -3.47 103.07 97.68 1smg h GLY 34 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1smg h GLY 34 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.15 1smg n GLY 35 N 1.16 0.75 3.64 4.60 0.00 -1.26 -5.13 105.19 108.95 1smg n GLY 35 Ca 0.04 -0.58 -0.06 0.00 0.00 0.00 0.00 46.02 45.42 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 -1.41 -0.73 0.40 1.61 1.47 -1.26 -4.36 116.67 112.39 1smg s ASP 36 Ca 0.00 1.19 0.08 0.00 1.18 0.00 0.00 52.55 54.99 1smg s ASP 36 Cb 0.00 1.29 -0.03 0.00 -0.34 0.00 0.00 42.92 43.84 1smg s ASP 36 CO 0.00 -0.19 0.30 -0.51 0.68 0.00 0.00 175.17 175.45 1smg s ILE 37 N 1.35 2.68 0.12 2.11 2.07 -0.51 -4.56 121.20 124.45 1smg s ILE 37 Ca -0.08 -1.46 -0.24 0.00 -1.41 0.00 0.00 60.65 57.45 1smg s ILE 37 Cb -0.04 -3.01 -0.07 0.00 0.13 0.00 0.00 42.46 39.46 1smg s ILE 37 CO -0.16 -0.03 0.74 -0.44 -1.91 0.00 0.00 174.94 173.14 1smg s SER 38 N -4.04 7.30 0.63 4.50 0.01 -1.26 -2.17 113.70 118.67 1smg s SER 38 Ca 0.45 1.54 0.36 0.00 1.31 0.00 0.00 55.95 59.60 1smg s SER 38 Cb -0.02 -2.47 2.02 0.00 0.21 0.00 0.00 66.02 65.76 1smg s SER 38 CO 0.26 0.17 2.23 0.71 0.41 0.00 0.00 173.24 177.02 1smg h THR 39 N 3.57 0.23 -0.02 1.44 1.35 -1.90 -0.22 112.91 117.35 1smg h THR 39 Ca -0.47 0.00 -0.21 0.00 -0.55 0.00 0.00 66.41 65.18 1smg h THR 39 Cb 1.21 0.92 -0.00 0.00 -1.73 0.00 0.00 68.15 68.55 1smg h THR 39 CO 0.67 0.00 -0.88 0.11 -0.25 0.00 0.00 175.52 175.17 1smg h LYS 40 N 0.00 0.40 0.00 4.72 1.57 -1.97 -2.90 116.57 118.40 1smg h LYS 40 Ca 0.02 -0.40 0.00 0.00 -1.87 0.00 0.00 60.65 58.40 1smg h LYS 40 Cb 0.19 0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.61 1smg h LYS 40 CO -0.00 1.06 0.00 0.00 -0.57 0.00 0.00 179.45 179.94 1smg n ALA 41 N -2.53 1.70 -0.25 3.86 0.00 -0.10 -2.93 120.51 120.25 1smg n ALA 41 Ca -0.06 -0.05 -0.07 0.00 0.00 0.00 0.00 53.44 53.26 1smg n ALA 41 Cb 0.80 -1.24 0.05 0.00 0.00 0.00 0.00 19.45 19.05 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 0.96 -1.45 0.00 4.07 -1.42 -1.61 115.31 115.87 1smg h LEU 42 Ca 0.00 -0.17 0.21 0.00 0.08 0.00 0.00 57.88 58.00 1smg h LEU 42 Cb 0.26 -0.25 -0.07 0.00 1.08 0.00 0.00 40.66 41.67 1smg h LEU 42 CO 0.00 0.87 0.61 1.23 -1.08 0.00 0.00 178.44 180.07 1smg h GLY 43 N 1.00 0.98 1.93 0.83 0.00 -1.72 0.43 103.07 106.53 1smg h GLY 43 Ca 0.23 -0.20 -0.18 0.00 0.00 0.00 0.00 47.33 47.18 1smg h GLY 43 CO -0.02 -0.02 -0.83 -0.84 0.00 0.00 0.00 176.54 174.83 1smg h THR 44 N 0.44 1.55 -0.33 4.70 2.02 -1.52 -2.93 112.91 116.85 1smg h THR 44 Ca 0.50 -2.72 -0.08 0.00 0.77 0.00 0.00 66.41 64.88 1smg h THR 44 Cb 1.20 2.48 -0.01 0.00 -1.74 0.00 0.00 68.15 70.08 1smg h THR 44 CO -0.21 0.78 -0.11 0.58 0.37 0.00 0.00 175.52 176.94 1smg h VAL 45 N 0.04 1.28 0.37 3.16 2.07 0.44 -2.83 116.25 120.77 1smg h VAL 45 Ca -0.02 -1.18 -0.02 0.00 0.82 0.00 0.00 66.70 66.30 1smg h VAL 45 Cb 1.45 1.37 0.00 0.00 -1.52 0.00 0.00 31.29 32.60 1smg h VAL 45 CO 0.11 0.38 -0.18 0.24 0.02 0.00 0.00 177.57 178.15 1smg h MET 46 N 0.42 -0.47 -1.04 1.57 2.86 -1.36 -1.41 114.93 115.49 1smg h MET 46 Ca 0.08 0.03 0.31 0.00 -2.06 0.00 0.00 59.70 58.07 1smg h MET 46 Cb 0.61 0.11 -0.14 0.00 0.06 0.00 0.00 31.60 32.25 1smg h MET 46 CO 0.04 -0.16 0.62 0.07 1.06 0.00 0.00 176.91 178.54 1smg h ARG 47 N -0.86 0.34 0.01 1.72 0.11 -0.35 2.00 114.38 117.34 1smg h ARG 47 Ca -0.05 -0.02 -0.00 0.00 0.10 0.00 0.00 59.98 60.01 1smg h ARG 47 Cb 0.54 -0.08 0.00 0.00 1.11 0.00 0.00 29.97 31.54 1smg h ARG 47 CO 0.08 0.23 -0.00 0.52 0.10 0.00 0.00 179.97 180.89 1smg h MET 48 N 0.35 -0.01 -2.11 0.08 2.86 -1.37 -3.37 114.93 111.36 1smg h MET 48 Ca 0.71 0.00 -0.77 0.00 -2.06 0.00 0.00 59.70 57.59 1smg h MET 48 Cb 1.68 0.00 -0.29 0.00 0.06 0.00 0.00 31.60 33.05 1smg h MET 48 CO -0.52 -0.01 0.82 1.47 1.06 0.00 0.00 176.91 179.73 1smg n LEU 49 N -2.06 7.06 0.00 1.22 -0.00 -0.54 -4.87 117.00 117.81 1smg n LEU 49 Ca -0.00 -5.19 0.00 0.00 -0.00 0.00 0.00 56.01 50.82 1smg n LEU 49 Cb 0.00 -1.04 0.00 0.00 -0.00 0.00 0.00 43.42 42.38 1smg n LEU 49 CO 0.00 1.97 0.00 0.61 -0.00 0.00 0.00 177.39 179.98 1smg n GLY 50 N -0.28 -0.53 3.28 1.47 0.00 0.66 -4.76 105.19 105.04 1smg n GLY 50 Ca 0.48 0.61 -0.13 0.00 0.00 0.00 0.00 46.02 46.98 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 1.39 -0.59 1.61 -2.07 -0.28 -4.75 119.66 114.98 1smg s GLN 51 Ca 0.00 -1.67 0.06 0.00 -1.82 0.00 0.00 55.36 51.93 1smg s GLN 51 Cb 0.00 0.32 0.22 0.00 -1.09 0.00 0.00 33.01 32.45 1smg s GLN 51 CO 0.00 -0.50 0.59 0.27 -1.32 0.00 0.00 175.29 174.33 1smg n ASN 52 N -0.60 2.41 -2.84 12.60 0.23 -1.26 -0.16 115.26 125.65 1smg n ASN 52 Ca 0.03 -3.12 0.00 0.00 -0.53 0.00 0.00 54.58 50.96 1smg n ASN 52 Cb 0.65 -0.68 0.00 0.00 -2.08 0.00 0.00 39.78 37.67 1smg n ASN 52 CO 0.00 0.00 0.00 -0.81 -0.93 0.00 0.00 177.26 175.52 1smg n PRO 53 N 1.51 0.69 -2.98 -0.53 -0.04 -1.26 -5.03 135.00 127.36 1smg n PRO 53 Ca 0.26 0.00 -0.35 0.00 -0.04 0.00 0.00 63.50 63.37 1smg n PRO 53 Cb 0.42 0.00 -0.06 0.00 -0.04 0.00 0.00 33.50 33.82 1smg n PRO 53 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1smg s THR 54 N -0.26 4.47 0.65 0.52 -1.32 -1.26 -4.91 115.64 113.53 1smg s THR 54 Ca 0.00 1.39 0.31 0.00 -1.21 0.00 0.00 61.69 62.18 1smg s THR 54 Cb 0.00 -3.80 0.32 0.00 -1.51 0.00 0.00 72.50 67.51 1smg s THR 54 CO 0.00 0.01 1.96 0.50 -2.21 0.00 0.00 174.62 174.89 1smg h LYS 55 N 2.84 0.00 0.02 7.08 3.64 -2.00 -2.74 116.57 125.41 1smg h LYS 55 Ca -0.48 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 58.90 1smg h LYS 55 Cb 1.19 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.01 1smg h LYS 55 CO 0.64 0.00 -0.01 1.49 -2.27 0.00 0.00 179.45 179.30 1smg h GLU 56 N 0.00 -0.03 -1.07 1.90 4.57 -2.01 -1.66 114.58 116.29 1smg h GLU 56 Ca 0.03 0.00 0.33 0.00 -1.18 0.00 0.00 59.36 58.54 1smg h GLU 56 Cb 0.66 0.01 -0.13 0.00 -0.16 0.00 0.00 28.75 29.12 1smg h GLU 56 CO -0.00 -0.02 0.65 1.49 -1.18 0.00 0.00 179.01 179.95 1smg h GLU 57 N -0.03 0.30 -0.34 1.92 4.57 -1.89 0.42 114.58 119.53 1smg h GLU 57 Ca -0.00 -0.02 0.05 0.00 -1.18 0.00 0.00 59.36 58.21 1smg h GLU 57 Cb 0.02 -0.07 -0.04 0.00 -0.16 0.00 0.00 28.75 28.50 1smg h GLU 57 CO 0.00 0.20 0.08 -0.07 -1.18 0.00 0.00 179.01 178.04 1smg h LEU 58 N 0.31 0.03 -0.37 1.64 -0.00 -1.40 -0.18 115.31 115.34 1smg h LEU 58 Ca 0.72 0.05 0.02 0.00 -0.00 0.00 0.00 57.88 58.67 1smg h LEU 58 Cb 1.78 0.07 -0.03 0.00 -0.00 0.00 0.00 40.66 42.48 1smg h LEU 58 CO -0.50 0.05 0.20 -0.78 -0.00 0.00 0.00 178.44 177.42 1smg h ASP 59 N 0.20 0.31 0.23 -0.43 3.58 0.78 0.45 116.42 121.55 1smg h ASP 59 Ca 0.16 0.01 -0.00 0.00 0.42 0.00 0.00 57.03 57.62 1smg h ASP 59 Cb 0.17 -0.05 -0.00 0.00 1.72 0.00 0.00 39.33 41.17 1smg h ASP 59 CO -0.20 0.23 -0.02 0.00 -2.88 0.00 0.00 179.24 176.36 1smg h ALA 60 N 1.18 1.15 0.00 -0.78 0.00 -0.95 -2.07 119.26 117.79 1smg h ALA 60 Ca 0.15 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.01 1smg h ALA 60 Cb 0.04 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.83 1smg h ALA 60 CO -0.09 0.03 -0.13 0.82 0.00 0.00 0.00 179.25 179.88 1smg h ILE 61 N 0.00 1.61 0.00 0.00 2.04 0.87 -3.18 117.51 118.85 1smg h ILE 61 Ca -0.00 -1.98 -0.01 0.00 1.00 0.00 0.00 64.86 63.87 1smg h ILE 61 Cb 0.15 2.92 -0.00 0.00 -0.74 0.00 0.00 36.82 39.14 1smg h ILE 61 CO 0.00 0.53 -0.06 0.40 0.00 0.00 0.00 178.15 179.02 1smg h ILE 62 N -0.68 0.47 -0.42 -0.67 2.04 -0.85 -1.56 117.51 115.84 1smg h ILE 62 Ca -0.02 -0.31 -0.10 0.00 1.00 0.00 0.00 64.86 65.44 1smg h ILE 62 Cb 0.94 1.21 -0.02 0.00 -0.74 0.00 0.00 36.82 38.21 1smg h ILE 62 CO 0.03 0.06 -0.14 -0.08 0.00 0.00 0.00 178.15 178.02 1smg h GLU 63 N 0.00 0.77 0.00 2.37 4.57 -1.37 -0.18 114.58 120.73 1smg h GLU 63 Ca -0.00 -0.27 0.00 0.00 -1.18 0.00 0.00 59.36 57.91 1smg h GLU 63 Cb 0.20 -0.06 0.00 0.00 -0.16 0.00 0.00 28.75 28.73 1smg h GLU 63 CO 0.01 0.87 -0.72 0.93 -1.18 0.00 0.00 179.01 178.92 1smg h GLU 64 N 0.69 0.00 0.00 1.92 5.08 -1.37 -3.31 114.58 117.60 1smg h GLU 64 Ca 0.11 0.00 -0.05 0.00 -1.00 0.00 0.00 59.36 58.42 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 0.00 -0.89 0.28 -1.00 0.00 0.00 179.01 177.44 1smg h VAL 65 N 0.00 0.21 -1.29 3.13 2.07 -1.03 -3.38 116.25 115.96 1smg h VAL 65 Ca 0.00 -1.37 -0.75 0.00 0.82 0.00 0.00 66.70 65.40 1smg h VAL 65 Cb 0.88 1.81 -0.14 0.00 -1.52 0.00 0.00 31.29 32.32 1smg h VAL 65 CO 0.00 0.12 2.21 0.47 0.02 0.00 0.00 177.57 180.39 1smg n ASP 66 N -2.86 6.77 0.31 0.57 8.00 -0.10 -4.68 116.55 124.55 1smg n ASP 66 Ca -0.02 -3.14 0.20 0.00 0.71 0.00 0.00 54.79 52.54 1smg n ASP 66 Cb 0.64 -1.41 0.94 0.00 -0.02 0.00 0.00 41.12 41.27 1smg n ASP 66 CO 0.00 0.00 0.00 1.05 -0.39 0.00 0.00 177.20 177.86 1smg h GLU 67 N 5.10 0.00 0.00 -1.24 4.11 -1.82 -2.72 114.58 118.01 1smg h GLU 67 Ca 0.56 0.00 -0.27 0.00 0.07 0.00 0.00 59.36 59.72 1smg h GLU 67 Cb 0.45 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.65 1smg h GLU 67 CO 1.54 0.01 -2.15 -0.40 0.07 0.00 0.00 179.01 178.08 1smg n ASP 68 N -3.14 0.70 -0.53 3.06 5.68 -1.26 -5.00 116.55 116.05 1smg n ASP 68 Ca -0.01 0.00 -0.04 0.00 -0.50 0.00 0.00 54.79 54.24 1smg n ASP 68 Cb 0.19 1.07 0.00 0.00 -1.14 0.00 0.00 41.12 41.24 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 1.85 0.34 0.24 6.12 0.00 -1.03 -4.92 105.19 107.81 1smg n GLY 69 Ca -0.25 -0.69 0.10 0.00 0.00 0.00 0.00 46.02 45.18 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 -0.10 0.00 0.00 1.61 4.64 -1.95 -3.46 113.55 114.30 1smg h SER 70 Ca -0.08 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.24 1smg h SER 70 Cb 1.06 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.15 1smg h SER 70 CO 0.09 0.17 0.00 0.61 -0.87 0.00 0.00 176.83 176.84 1smg n GLY 71 N -0.60 0.92 3.63 -0.77 0.00 -1.26 -5.07 105.19 102.04 1smg n GLY 71 Ca -0.02 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.88 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 -1.34 0.07 0.00 -1.18 0.00 0.00 61.69 59.24 1smg s THR 72 Cb 0.00 -2.77 -0.02 0.00 1.34 0.00 0.00 72.50 71.05 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 -2.66 2.34 0.39 2.99 -1.09 -0.92 -4.89 121.20 117.35 1smg s ILE 73 Ca 0.24 -1.05 0.08 0.00 -2.23 0.00 0.00 60.65 57.69 1smg s ILE 73 Cb -0.03 -1.86 -0.05 0.00 -1.58 0.00 0.00 42.46 38.95 1smg s ILE 73 CO 0.17 0.55 0.15 -1.81 -1.23 0.00 0.00 174.94 172.77 1smg s ASP 74 N -0.75 4.46 0.41 3.58 1.01 -1.26 -1.43 116.67 122.70 1smg s ASP 74 Ca 0.11 -0.99 0.15 0.00 0.71 0.00 0.00 52.55 52.53 1smg s ASP 74 Cb -0.10 -0.55 1.02 0.00 1.01 0.00 0.00 42.92 44.31 1smg s ASP 74 CO -0.00 -0.45 1.88 0.15 0.21 0.00 0.00 175.17 176.96 1smg h PHE 75 N 1.50 0.57 -0.38 4.23 3.57 -2.00 0.12 116.94 124.55 1smg h PHE 75 Ca -0.43 0.02 -0.08 0.00 3.53 0.00 0.00 57.97 61.01 1smg h PHE 75 Cb 1.25 -0.18 -0.01 0.00 2.79 0.00 0.00 35.95 39.80 1smg h PHE 75 CO 0.64 0.19 -0.08 0.93 -2.23 0.00 0.00 178.31 177.75 1smg h GLU 76 N 0.46 0.72 0.00 1.11 4.39 -1.95 -2.57 114.58 116.75 1smg h GLU 76 Ca 0.43 -0.27 0.00 0.00 0.34 0.00 0.00 59.36 59.86 1smg h GLU 76 Cb 0.97 -0.04 0.00 0.00 -0.10 0.00 0.00 28.75 29.58 1smg h GLU 76 CO -0.16 0.86 0.00 0.93 -1.16 0.00 0.00 179.01 179.48 1smg h GLU 77 N 0.53 0.00 0.47 2.33 5.08 -1.41 -3.27 114.58 118.32 1smg h GLU 77 Ca 0.10 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.44 1smg h GLU 77 Cb 0.59 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.84 1smg h GLU 77 CO 0.03 0.00 -0.23 0.35 -1.00 0.00 0.00 179.01 178.17 1smg h PHE 78 N 0.00 -0.59 -0.54 4.33 3.57 -0.44 -2.60 116.94 120.68 1smg h PHE 78 Ca 0.00 -0.01 0.16 0.00 3.53 0.00 0.00 57.97 61.64 1smg h PHE 78 Cb 0.63 0.19 -0.02 0.00 2.79 0.00 0.00 35.95 39.54 1smg h PHE 78 CO 0.00 -0.36 0.60 -0.07 -2.23 0.00 0.00 178.31 176.25 1smg h LEU 79 N -0.93 0.00 -0.25 0.59 3.38 -1.61 0.29 115.31 116.78 1smg h LEU 79 Ca -0.06 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.79 1smg h LEU 79 Cb 0.48 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.23 1smg h LEU 79 CO 0.11 0.00 -0.29 0.58 0.09 0.00 0.00 178.44 178.93 1smg h VAL 80 N 0.00 1.31 -0.60 1.22 2.07 -1.56 -2.74 116.25 115.96 1smg h VAL 80 Ca 0.26 -1.47 0.04 0.00 0.82 0.00 0.00 66.70 66.35 1smg h VAL 80 Cb 1.46 1.68 -0.05 0.00 -1.52 0.00 0.00 31.29 32.87 1smg h VAL 80 CO -0.00 0.46 0.34 -0.03 0.02 0.00 0.00 177.57 178.36 1smg h MET 81 N 0.35 0.63 0.95 1.57 -1.53 -0.05 1.05 114.93 117.91 1smg h MET 81 Ca 0.03 -0.04 -0.05 0.00 -3.44 0.00 0.00 59.70 56.21 1smg h MET 81 Cb 0.86 -0.14 0.01 0.00 -0.55 0.00 0.00 31.60 31.77 1smg h MET 81 CO 0.07 0.42 -0.46 0.52 0.14 0.00 0.00 176.91 177.60 1smg h MET 82 N 0.65 -1.23 0.00 0.39 2.86 -1.48 -2.09 114.93 114.03 1smg h MET 82 Ca 0.26 0.08 0.00 0.00 -2.06 0.00 0.00 59.70 57.98 1smg h MET 82 Cb 0.10 0.28 0.00 0.00 0.06 0.00 0.00 31.60 32.04 1smg h MET 82 CO -0.14 -0.82 0.00 0.28 1.06 0.00 0.00 176.91 177.29 1smg n VAL 83 N -5.44 0.06 -0.12 -2.22 0.31 -1.04 -2.16 118.33 107.73 1smg n VAL 83 Ca -0.16 0.02 -0.08 0.00 -0.01 0.00 0.00 64.34 64.10 1smg n VAL 83 Cb 0.50 -0.67 0.07 0.00 -0.91 0.00 0.00 33.84 32.83 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 0.86 0.00 5.55 9.65 0.19 -3.29 114.38 127.34 1smg h ARG 84 Ca 0.00 -0.33 0.00 0.00 -1.10 0.00 0.00 59.98 58.55 1smg h ARG 84 Cb 0.03 -0.05 0.00 0.00 -1.39 0.00 0.00 29.97 28.57 1smg h ARG 84 CO 0.00 0.97 -0.94 1.04 2.80 0.00 0.00 179.97 183.83 1smg n GLN 85 N -4.13 0.00 0.18 0.20 1.13 -1.20 -4.58 117.38 108.99 1smg n GLN 85 Ca 0.01 0.00 0.17 0.00 -1.94 0.00 0.00 57.00 55.23 1smg n GLN 85 Cb 0.42 -0.89 0.64 0.00 0.11 0.00 0.00 30.24 30.52 1smg n GLN 85 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1smg h MET 86 N 0.00 0.00 0.12 -1.09 -0.00 -1.63 -1.74 114.93 110.59 1smg h MET 86 Ca 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 59.70 59.69 1smg h MET 86 Cb 0.94 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.55 1smg h MET 86 CO 0.00 0.00 -0.06 -0.22 -0.00 0.00 0.00 176.91 176.63 1smg h LYS 87 N 0.00 -0.16 -6.45 -0.10 3.11 -1.76 -3.47 116.57 107.75 1smg h LYS 87 Ca 0.13 0.01 -0.62 0.00 -2.81 0.00 0.00 60.65 57.36 1smg h LYS 87 Cb 1.26 0.04 -0.23 0.00 -1.00 0.00 0.00 32.23 32.29 1smg h LYS 87 CO -0.00 -0.10 -0.85 -2.00 -2.81 0.00 0.00 179.45 173.69 1smg s GLU 88 N -2.03 1.33 -0.38 1.90 2.12 -0.65 -5.10 118.70 115.89 1smg s GLU 88 Ca -0.02 -1.18 0.03 0.00 0.36 0.00 0.00 54.97 54.16 1smg s GLU 88 Cb 0.00 -1.63 0.16 0.00 0.26 0.00 0.00 34.13 32.91 1smg s GLU 88 CO 0.07 0.39 0.37 -0.51 -0.54 0.00 0.00 175.26 175.04 1smg s ASP 89 N -1.75 1.28 0.00 -1.70 1.11 -1.26 -4.57 116.67 109.78 1smg s ASP 89 Ca 0.10 -1.72 0.01 0.00 0.18 0.00 0.00 52.55 51.11 1smg s ASP 89 Cb -0.10 0.46 0.03 0.00 1.07 0.00 0.00 42.92 44.39 1smg s ASP 89 CO 0.04 -0.25 0.53 0.00 1.18 0.00 0.00 175.17 176.67