#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 -0.79 -0.35 0.00 0.01 -1.26 -5.12 113.70 106.18 1smg s SER 2 Ca 0.00 0.97 -0.23 0.00 1.31 0.00 0.00 55.95 58.00 1smg s SER 2 Cb 0.00 1.86 0.01 0.00 0.21 0.00 0.00 66.02 68.10 1smg s SER 2 CO 0.00 -0.15 0.80 -0.04 0.41 0.00 0.00 173.24 174.26 1smg s MET 3 N 2.65 3.81 0.59 12.44 1.00 -1.26 -5.02 119.30 133.51 1smg s MET 3 Ca -0.01 0.40 -0.20 0.00 0.00 0.00 0.00 55.69 55.87 1smg s MET 3 Cb -0.09 -3.79 -0.03 0.00 0.00 0.00 0.00 34.83 30.92 1smg s MET 3 CO -0.18 -0.82 1.34 0.25 0.00 0.00 0.00 175.02 175.62 1smg n THR 4 N 5.74 4.28 -0.33 2.05 -2.24 -1.26 -4.76 114.28 117.75 1smg n THR 4 Ca 0.04 -0.50 -0.01 0.00 -2.27 0.00 0.00 64.05 61.31 1smg n THR 4 Cb 0.48 -1.61 0.12 0.00 -2.10 0.00 0.00 70.33 67.22 1smg n THR 4 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1smg h ASP 5 N 1.11 0.97 -0.70 3.42 3.32 -1.98 0.59 116.42 123.15 1smg h ASP 5 Ca -0.51 -0.01 0.07 0.00 0.02 0.00 0.00 57.03 56.61 1smg h ASP 5 Cb 1.32 -0.22 -0.06 0.00 0.22 0.00 0.00 39.33 40.59 1smg h ASP 5 CO 0.56 0.66 0.38 1.56 -1.72 0.00 0.00 179.24 180.68 1smg h GLN 6 N 1.13 0.66 0.00 3.56 4.20 -1.98 0.10 115.11 122.78 1smg h GLN 6 Ca 0.36 -0.04 0.00 0.00 0.06 0.00 0.00 58.65 59.03 1smg h GLN 6 Cb 0.02 -0.15 0.00 0.00 0.30 0.00 0.00 27.48 27.65 1smg h GLN 6 CO -0.12 0.43 0.00 1.96 -0.67 0.00 0.00 178.83 180.43 1smg h GLN 7 N 0.68 0.00 0.10 1.46 4.20 -1.69 -2.09 115.11 117.77 1smg h GLN 7 Ca 0.32 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 59.03 1smg h GLN 7 Cb 0.25 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.03 1smg h GLN 7 CO -0.21 0.00 -0.05 0.00 -0.67 0.00 0.00 178.83 177.90 1smg h ALA 8 N 2.29 -0.14 0.00 3.87 0.00 0.14 -2.80 119.26 122.62 1smg h ALA 8 Ca 0.00 -0.25 -0.09 0.00 0.00 0.00 0.00 54.91 54.57 1smg h ALA 8 Cb 0.75 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.58 1smg h ALA 8 CO 0.00 -0.30 -0.43 1.49 0.00 0.00 0.00 179.25 180.01 1smg h GLU 9 N -0.70 0.00 -0.08 0.00 4.81 -1.43 -3.08 114.58 114.11 1smg h GLU 9 Ca -0.01 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.21 1smg h GLU 9 Cb 0.54 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.91 1smg h GLU 9 CO 0.02 0.43 0.04 0.00 -0.73 0.00 0.00 179.01 178.77 1smg h ALA 10 N 1.57 0.10 0.00 2.92 0.00 -1.40 -1.35 119.26 121.09 1smg h ALA 10 Ca -0.00 -0.08 -0.06 0.00 0.00 0.00 0.00 54.91 54.76 1smg h ALA 10 Cb 1.24 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.99 1smg h ALA 10 CO 0.06 -0.32 -0.31 -0.09 0.00 0.00 0.00 179.25 178.58 1smg h ARG 11 N -0.01 0.00 -0.20 0.00 9.65 -1.55 -0.22 114.38 122.05 1smg h ARG 11 Ca 0.03 0.00 -0.17 0.00 -1.10 0.00 0.00 59.98 58.74 1smg h ARG 11 Cb 0.14 0.00 -0.00 0.00 -1.39 0.00 0.00 29.97 28.72 1smg h ARG 11 CO -0.00 0.31 -0.55 0.00 2.80 0.00 0.00 179.97 182.52 1smg h ALA 12 N 1.69 0.65 0.00 2.80 0.00 -1.35 -3.12 119.26 119.93 1smg h ALA 12 Ca -0.00 -0.52 -0.02 0.00 0.00 0.00 0.00 54.91 54.37 1smg h ALA 12 Cb 0.70 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.40 1smg h ALA 12 CO 0.04 0.69 -0.85 0.35 0.00 0.00 0.00 179.25 179.48 1smg h PHE 13 N 0.47 0.00 -3.52 0.00 3.04 -1.05 -3.44 116.94 112.44 1smg h PHE 13 Ca 0.01 0.00 -0.61 0.00 3.98 0.00 0.00 57.97 61.35 1smg h PHE 13 Cb 1.11 0.00 -0.12 0.00 2.56 0.00 0.00 35.95 39.50 1smg h PHE 13 CO 0.05 0.06 -0.17 -0.51 -2.02 0.00 0.00 178.31 175.72 1smg s LEU 14 N -5.57 4.13 0.39 0.59 1.43 -0.11 -5.07 118.68 114.46 1smg s LEU 14 Ca 0.01 0.50 -0.08 0.00 -1.03 0.00 0.00 54.13 53.53 1smg s LEU 14 Cb 0.09 -2.54 -0.06 0.00 0.03 0.00 0.00 46.19 43.71 1smg s LEU 14 CO 0.77 -0.12 0.71 -0.44 0.23 0.00 0.00 176.35 177.50 1smg s SER 15 N 1.18 6.46 0.35 2.29 0.01 -1.26 -4.76 113.70 117.96 1smg s SER 15 Ca 0.19 0.98 0.23 0.00 1.31 0.00 0.00 55.95 58.66 1smg s SER 15 Cb -0.15 -2.26 1.27 0.00 0.21 0.00 0.00 66.02 65.09 1smg s SER 15 CO 0.08 -0.37 1.72 1.05 0.41 0.00 0.00 173.24 176.13 1smg h GLU 16 N 1.19 0.00 0.33 12.44 4.11 -1.97 -1.57 114.58 129.11 1smg h GLU 16 Ca -0.47 0.00 -0.02 0.00 0.07 0.00 0.00 59.36 58.94 1smg h GLU 16 Cb 1.19 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.44 1smg h GLU 16 CO 0.64 0.00 -0.16 1.49 0.07 0.00 0.00 179.01 181.05 1smg h GLU 17 N 0.00 -0.43 -0.26 1.06 4.81 -2.01 -2.84 114.58 114.92 1smg h GLU 17 Ca 0.00 0.03 -0.06 0.00 -0.13 0.00 0.00 59.36 59.20 1smg h GLU 17 Cb 0.01 0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.48 1smg h GLU 17 CO 0.00 -0.28 -0.08 0.52 -0.73 0.00 0.00 179.01 178.43 1smg h MET 18 N -0.70 0.52 -1.28 1.92 2.86 -1.92 -2.67 114.93 113.66 1smg h MET 18 Ca -0.05 -0.21 0.37 0.00 -2.06 0.00 0.00 59.70 57.76 1smg h MET 18 Cb 0.34 -0.03 -0.05 0.00 0.06 0.00 0.00 31.60 31.92 1smg h MET 18 CO 0.07 0.75 0.92 0.82 1.06 0.00 0.00 176.91 180.53 1smg h ILE 19 N 0.26 0.36 -0.24 -1.22 2.04 -1.41 0.40 117.51 117.69 1smg h ILE 19 Ca 0.06 -0.00 -0.05 0.00 1.00 0.00 0.00 64.86 65.87 1smg h ILE 19 Cb 0.56 0.35 -0.01 0.00 -0.74 0.00 0.00 36.82 36.98 1smg h ILE 19 CO 0.03 0.00 -0.05 0.00 0.00 0.00 0.00 178.15 178.13 1smg h ALA 20 N 1.36 0.33 -0.21 1.87 0.00 -1.21 -2.79 119.26 118.61 1smg h ALA 20 Ca 0.61 -0.26 0.03 0.00 0.00 0.00 0.00 54.91 55.29 1smg h ALA 20 Cb 2.44 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 20.12 1smg h ALA 20 CO -0.02 0.12 0.05 0.93 0.00 0.00 0.00 179.25 180.33 1smg h GLU 21 N 0.21 0.13 -0.70 0.00 5.08 -0.27 -0.93 114.58 118.09 1smg h GLU 21 Ca 0.06 -0.01 0.16 0.00 -1.00 0.00 0.00 59.36 58.58 1smg h GLU 21 Cb 0.50 -0.03 -0.04 0.00 0.50 0.00 0.00 28.75 29.68 1smg h GLU 21 CO 0.02 0.08 0.48 0.74 -1.00 0.00 0.00 179.01 179.34 1smg h PHE 22 N 0.13 0.28 -0.43 4.33 0.04 -1.41 -0.66 116.94 119.21 1smg h PHE 22 Ca 0.09 0.01 0.00 0.00 2.80 0.00 0.00 57.97 60.88 1smg h PHE 22 Cb 0.09 -0.09 -0.02 0.00 2.20 0.00 0.00 35.95 38.13 1smg h PHE 22 CO -0.14 0.10 0.28 -0.22 -0.60 0.00 0.00 178.31 177.73 1smg h LYS 23 N 0.23 0.56 -0.11 1.51 3.11 -0.89 -0.90 116.57 120.09 1smg h LYS 23 Ca 0.34 -0.03 0.03 0.00 -2.81 0.00 0.00 60.65 58.18 1smg h LYS 23 Cb 1.01 -0.13 -0.00 0.00 -1.00 0.00 0.00 32.23 32.11 1smg h LYS 23 CO -0.07 0.37 0.10 0.00 -2.81 0.00 0.00 179.45 177.05 1smg h ALA 24 N 1.16 1.78 0.06 5.00 0.00 -1.02 -2.20 119.26 124.03 1smg h ALA 24 Ca 0.16 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 1smg h ALA 24 Cb -0.07 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.73 1smg h ALA 24 CO -0.04 -0.16 -0.03 0.00 0.00 0.00 0.00 179.25 179.03 1smg h ALA 25 N 1.89 -0.08 -0.31 0.00 0.00 -1.12 -3.29 119.26 116.35 1smg h ALA 25 Ca 0.05 -0.22 0.07 0.00 0.00 0.00 0.00 54.91 54.81 1smg h ALA 25 Cb 0.26 0.03 -0.08 0.00 0.00 0.00 0.00 17.79 18.00 1smg h ALA 25 CO -0.00 -0.09 -0.33 0.35 0.00 0.00 0.00 179.25 179.17 1smg h PHE 26 N -0.98 -0.93 -1.16 0.00 3.57 -1.02 0.13 116.94 116.56 1smg h PHE 26 Ca -0.01 0.05 0.36 0.00 3.53 0.00 0.00 57.97 61.91 1smg h PHE 26 Cb 0.46 0.45 -0.13 0.00 2.79 0.00 0.00 35.95 39.53 1smg h PHE 26 CO 0.11 -0.39 0.73 -0.44 -2.23 0.00 0.00 178.31 176.08 1smg h ASP 27 N -0.31 0.36 0.45 0.41 3.32 -1.55 0.68 116.42 119.79 1smg h ASP 27 Ca 0.14 0.14 -0.26 0.00 0.02 0.00 0.00 57.03 57.07 1smg h ASP 27 Cb 0.55 0.10 0.01 0.00 0.22 0.00 0.00 39.33 40.21 1smg h ASP 27 CO -0.48 -0.11 -1.14 -0.03 -1.72 0.00 0.00 179.24 175.76 1smg h MET 28 N 0.22 0.37 -0.04 3.56 1.85 -0.87 -3.10 114.93 116.93 1smg h MET 28 Ca 0.74 -0.52 0.00 0.00 -0.61 0.00 0.00 59.70 59.31 1smg h MET 28 Cb 2.07 0.17 0.00 0.00 0.43 0.00 0.00 31.60 34.27 1smg h MET 28 CO -0.44 1.20 0.00 1.19 -0.40 0.00 0.00 176.91 178.46 1smg n PHE 29 N -3.65 0.05 -2.10 1.39 3.01 0.21 -3.61 117.46 112.77 1smg n PHE 29 Ca -0.09 -0.03 -0.27 0.00 1.01 0.00 0.00 57.45 58.08 1smg n PHE 29 Cb 0.95 0.00 0.02 0.00 -0.01 0.00 0.00 39.48 40.44 1smg n PHE 29 CO 0.00 0.00 0.00 -0.25 1.01 0.00 0.00 176.76 177.52 1smg n ASP 30 N -0.52 5.22 0.30 4.37 9.92 0.31 -4.57 116.55 131.58 1smg n ASP 30 Ca 0.11 -3.75 0.20 0.00 -0.53 0.00 0.00 54.79 50.82 1smg n ASP 30 Cb 0.10 -0.46 0.97 0.00 -0.64 0.00 0.00 41.12 41.09 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1smg h ALA 31 N 2.33 1.00 0.00 2.24 0.00 -1.73 -1.47 119.26 121.63 1smg h ALA 31 Ca 0.38 0.00 -0.08 0.00 0.00 0.00 0.00 54.91 55.21 1smg h ALA 31 Cb 1.22 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.00 1smg h ALA 31 CO 0.89 0.00 -0.38 -0.44 0.00 0.00 0.00 179.25 179.32 1smg h ASP 32 N 0.00 0.00 0.00 0.00 3.32 -1.90 -3.46 116.42 114.38 1smg h ASP 32 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1smg h ASP 32 Cb 0.21 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.76 1smg h ASP 32 CO 0.00 0.38 0.00 0.61 -1.72 0.00 0.00 179.24 178.51 1smg n GLY 33 N -0.06 0.55 0.13 2.75 0.00 -0.55 -4.87 105.19 103.14 1smg n GLY 33 Ca -0.01 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.13 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 1.23 1.06 3.50 4.60 0.00 -1.26 -5.06 105.19 109.26 1smg n GLY 35 Ca 0.04 -0.44 -0.11 0.00 0.00 0.00 0.00 46.02 45.51 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 -2.46 -0.45 0.02 1.61 1.47 -1.26 -4.60 116.67 111.00 1smg s ASP 36 Ca 0.00 0.17 0.03 0.00 1.18 0.00 0.00 52.55 53.92 1smg s ASP 36 Cb 0.00 0.43 -0.01 0.00 -0.34 0.00 0.00 42.92 43.00 1smg s ASP 36 CO 0.00 -0.64 -0.08 0.27 0.68 0.00 0.00 175.17 175.40 1smg s ILE 37 N -2.64 0.64 0.21 2.11 -4.36 -0.84 -4.82 121.20 111.50 1smg s ILE 37 Ca 0.01 -0.63 -0.31 0.00 -0.26 0.00 0.00 60.65 59.46 1smg s ILE 37 Cb -0.01 -0.59 -0.15 0.00 1.25 0.00 0.00 42.46 42.96 1smg s ILE 37 CO -0.05 -0.02 1.04 -1.54 0.24 0.00 0.00 174.94 174.61 1smg n SER 38 N 2.34 1.04 0.09 4.36 3.41 -1.26 -1.78 113.62 121.82 1smg n SER 38 Ca -0.17 1.15 0.09 0.00 -0.26 0.00 0.00 58.87 59.69 1smg n SER 38 Cb 0.56 -1.21 0.41 0.00 -0.26 0.00 0.00 64.21 63.72 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 0.89 1.05 0.58 6.66 -2.24 -1.25 -1.66 114.28 118.30 1smg n THR 39 Ca 0.13 0.37 0.13 0.00 -2.27 0.00 0.00 64.05 62.41 1smg n THR 39 Cb 0.27 -1.29 0.45 0.00 -2.10 0.00 0.00 70.33 67.66 1smg n THR 39 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 1smg n LYS 40 N -1.99 0.21 -0.03 -0.78 4.76 -1.26 -2.76 118.16 116.31 1smg n LYS 40 Ca 0.01 0.27 0.13 0.00 -2.87 0.00 0.00 58.31 55.85 1smg n LYS 40 Cb 0.15 -1.80 0.52 0.00 -1.84 0.00 0.00 35.03 32.06 1smg n LYS 40 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1smg n ALA 41 N -1.75 2.57 0.11 7.82 0.00 -0.67 -4.15 120.51 124.44 1smg n ALA 41 Ca 0.05 -0.43 -0.13 0.00 0.00 0.00 0.00 53.44 52.92 1smg n ALA 41 Cb 0.35 -1.18 -0.08 0.00 0.00 0.00 0.00 19.45 18.54 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 1.98 -0.21 -1.75 0.00 -0.00 -1.68 -2.10 115.31 111.54 1smg h LEU 42 Ca 0.00 -0.15 0.38 0.00 -0.00 0.00 0.00 57.88 58.11 1smg h LEU 42 Cb 0.42 0.05 -0.05 0.00 -0.00 0.00 0.00 40.66 41.09 1smg h LEU 42 CO 0.00 0.03 1.09 1.23 -0.00 0.00 0.00 178.44 180.79 1smg h GLY 43 N -0.45 0.00 0.61 0.83 0.00 -1.82 0.82 103.07 103.05 1smg h GLY 43 Ca -0.03 0.00 -0.10 0.00 0.00 0.00 0.00 47.33 47.21 1smg h GLY 43 CO 0.04 0.00 -0.37 -0.84 0.00 0.00 0.00 176.54 175.37 1smg h THR 44 N 0.00 1.48 0.67 4.70 2.02 -1.65 -2.56 112.91 117.57 1smg h THR 44 Ca 0.63 -1.93 -0.03 0.00 0.77 0.00 0.00 66.41 65.85 1smg h THR 44 Cb 2.80 2.60 0.01 0.00 -1.74 0.00 0.00 68.15 71.82 1smg h THR 44 CO -0.01 0.54 -0.32 0.58 0.37 0.00 0.00 175.52 176.69 1smg h VAL 45 N -0.30 0.00 -0.95 3.16 2.07 0.83 -2.85 116.25 118.21 1smg h VAL 45 Ca -0.04 -0.05 0.26 0.00 0.82 0.00 0.00 66.70 67.68 1smg h VAL 45 Cb 1.09 0.00 -0.13 0.00 -1.52 0.00 0.00 31.29 30.72 1smg h VAL 45 CO 0.07 0.00 0.47 0.24 0.02 0.00 0.00 177.57 178.37 1smg h MET 46 N -0.96 0.39 -0.65 1.57 2.86 -1.43 0.47 114.93 117.18 1smg h MET 46 Ca -0.09 -0.02 0.13 0.00 -2.06 0.00 0.00 59.70 57.65 1smg h MET 46 Cb 0.69 -0.09 -0.13 0.00 0.06 0.00 0.00 31.60 32.14 1smg h MET 46 CO 0.15 0.26 -0.23 0.00 1.06 0.00 0.00 176.91 178.15 1smg h ARG 47 N 0.40 -0.06 -0.21 1.72 3.08 -1.20 -0.45 114.38 117.66 1smg h ARG 47 Ca 0.63 0.00 -0.20 0.00 0.07 0.00 0.00 59.98 60.48 1smg h ARG 47 Cb 1.27 0.01 0.01 0.00 0.08 0.00 0.00 29.97 31.34 1smg h ARG 47 CO -0.55 -0.04 -0.64 0.00 -1.07 0.00 0.00 179.97 177.67 1smg h MET 48 N -0.06 0.81 -0.47 0.04 -0.00 -0.88 -2.96 114.93 111.40 1smg h MET 48 Ca 0.30 -0.59 0.14 0.00 -0.00 0.00 0.00 59.70 59.55 1smg h MET 48 Cb 0.52 0.10 -0.02 0.00 -0.00 0.00 0.00 31.60 32.20 1smg h MET 48 CO -0.70 1.21 0.56 -0.07 -0.00 0.00 0.00 176.91 177.90 1smg h LEU 49 N 0.56 0.00 0.00 -0.10 3.38 -0.31 -3.43 115.31 115.41 1smg h LEU 49 Ca -0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.95 1smg h LEU 49 Cb 1.26 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.01 1smg h LEU 49 CO 0.14 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.28 1smg n GLY 50 N -1.50 1.12 3.18 0.83 0.00 -0.71 -5.09 105.19 103.02 1smg n GLY 50 Ca 0.09 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.77 1smg n GLY 50 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1smg s GLN 51 N -0.13 2.95 -0.74 1.61 -0.21 -0.61 -5.01 119.66 117.52 1smg s GLN 51 Ca 0.00 -0.89 0.01 0.00 0.02 0.00 0.00 55.36 54.51 1smg s GLN 51 Cb 0.00 -2.84 0.18 0.00 1.00 0.00 0.00 33.01 31.36 1smg s GLN 51 CO 0.00 -0.31 0.56 0.54 -2.12 0.00 0.00 175.29 173.96 1smg s ASN 52 N 1.32 5.24 1.04 5.90 2.20 -1.26 -2.61 114.94 126.77 1smg s ASN 52 Ca 0.02 -3.57 -0.16 0.00 -0.94 0.00 0.00 52.86 48.22 1smg s ASN 52 Cb -0.15 -1.77 0.22 0.00 -2.00 0.00 0.00 41.25 37.55 1smg s ASN 52 CO -0.07 -0.18 1.16 -0.81 -2.94 0.00 0.00 177.10 174.26 1smg n PRO 53 N 2.45 -1.49 -3.50 3.55 -0.04 -1.26 -5.05 135.00 129.66 1smg n PRO 53 Ca 0.17 -1.80 -0.33 0.00 -0.04 0.00 0.00 63.50 61.50 1smg n PRO 53 Cb 0.36 -1.28 -0.05 0.00 -0.04 0.00 0.00 33.50 32.49 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 -3.46 5.01 0.14 0.52 -4.23 -1.26 -4.98 115.64 107.38 1smg s THR 54 Ca 0.67 0.42 -0.20 0.00 -1.18 0.00 0.00 61.69 61.40 1smg s THR 54 Cb -0.03 -3.64 0.01 0.00 1.34 0.00 0.00 72.50 70.18 1smg s THR 54 CO 0.48 0.08 1.67 0.11 -0.54 0.00 0.00 174.62 176.42 1smg h LYS 55 N 3.03 -0.10 -0.69 3.99 6.56 -2.00 0.33 116.57 127.69 1smg h LYS 55 Ca -0.47 0.01 0.14 0.00 -1.06 0.00 0.00 60.65 59.26 1smg h LYS 55 Cb 1.18 0.02 -0.04 0.00 -0.57 0.00 0.00 32.23 32.82 1smg h LYS 55 CO 0.69 -0.07 0.46 1.49 -2.06 0.00 0.00 179.45 179.96 1smg h GLU 56 N -0.10 0.35 -0.18 3.15 4.22 -2.00 0.75 114.58 120.76 1smg h GLU 56 Ca 0.12 -0.02 -0.14 0.00 0.08 0.00 0.00 59.36 59.40 1smg h GLU 56 Cb 0.29 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.45 1smg h GLU 56 CO -0.29 0.23 -0.47 0.93 -2.18 0.00 0.00 179.01 177.23 1smg h GLU 57 N 0.37 0.47 -0.19 1.92 4.39 -1.36 -2.99 114.58 117.19 1smg h GLU 57 Ca 0.33 -0.26 -0.16 0.00 0.34 0.00 0.00 59.36 59.61 1smg h GLU 57 Cb 0.79 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 29.45 1smg h GLU 57 CO -0.09 0.85 -0.55 1.25 -1.16 0.00 0.00 179.01 179.31 1smg h LEU 58 N 0.38 0.63 -0.31 1.33 5.85 0.08 -2.52 115.31 120.74 1smg h LEU 58 Ca 0.02 -0.33 0.00 0.00 0.84 0.00 0.00 57.88 58.41 1smg h LEU 58 Cb 0.97 -0.18 -0.02 0.00 0.37 0.00 0.00 40.66 41.81 1smg h LEU 58 CO 0.09 1.05 0.20 0.44 -0.34 0.00 0.00 178.44 179.88 1smg h ASP 59 N 0.43 0.37 0.11 1.25 3.32 -1.20 -1.12 116.42 119.58 1smg h ASP 59 Ca 0.01 -0.02 -0.08 0.00 0.02 0.00 0.00 57.03 56.96 1smg h ASP 59 Cb 1.09 -0.09 -0.01 0.00 0.22 0.00 0.00 39.33 40.54 1smg h ASP 59 CO 0.10 0.28 -0.26 0.00 -1.72 0.00 0.00 179.24 177.64 1smg h ALA 60 N 1.10 1.31 -0.42 3.45 0.00 -1.50 -2.66 119.26 120.54 1smg h ALA 60 Ca 0.11 -0.30 -0.11 0.00 0.00 0.00 0.00 54.91 54.61 1smg h ALA 60 Cb -0.03 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 1smg h ALA 60 CO -0.02 0.47 -0.18 0.82 0.00 0.00 0.00 179.25 180.34 1smg h ILE 61 N 0.23 1.27 0.00 0.00 2.04 -0.94 -2.29 117.51 117.82 1smg h ILE 61 Ca 0.04 -1.28 -0.01 0.00 1.00 0.00 0.00 64.86 64.61 1smg h ILE 61 Cb 0.58 1.14 -0.00 0.00 -0.74 0.00 0.00 36.82 37.80 1smg h ILE 61 CO 0.04 0.43 -0.04 0.40 0.00 0.00 0.00 178.15 178.99 1smg h ILE 62 N 0.71 0.23 0.00 -0.67 2.04 -0.87 -1.39 117.51 117.57 1smg h ILE 62 Ca 0.11 -0.26 -0.07 0.00 1.00 0.00 0.00 64.86 65.64 1smg h ILE 62 Cb 0.69 1.20 -0.01 0.00 -0.74 0.00 0.00 36.82 37.96 1smg h ILE 62 CO 0.05 0.04 -0.32 -0.08 0.00 0.00 0.00 178.15 177.84 1smg h GLU 63 N 0.00 0.00 0.00 2.37 4.81 -1.35 -1.45 114.58 118.96 1smg h GLU 63 Ca -0.00 0.00 -0.16 0.00 -0.13 0.00 0.00 59.36 59.07 1smg h GLU 63 Cb 0.20 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.55 1smg h GLU 63 CO 0.00 0.32 -2.15 0.39 -0.73 0.00 0.00 179.01 176.84 1smg n GLU 64 N -4.11 0.67 0.10 1.92 1.02 -0.68 -4.28 120.64 115.28 1smg n GLU 64 Ca -0.02 -0.11 -0.05 0.00 -0.02 0.00 0.00 57.16 56.96 1smg n GLU 64 Cb 0.37 -1.52 0.03 0.00 -0.02 0.00 0.00 31.44 30.29 1smg n GLU 64 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1smg h VAL 65 N 0.00 1.56 -1.02 2.62 2.07 -1.17 -3.35 116.25 116.95 1smg h VAL 65 Ca -0.23 -2.72 -0.73 0.00 0.82 0.00 0.00 66.70 63.84 1smg h VAL 65 Cb 1.54 2.47 -0.11 0.00 -1.52 0.00 0.00 31.29 33.67 1smg h VAL 65 CO 0.01 0.78 2.27 -0.67 0.02 0.00 0.00 177.57 179.98 1smg n ASP 66 N -3.60 4.72 0.18 0.57 -0.08 -0.56 -4.74 116.55 113.05 1smg n ASP 66 Ca -0.01 -2.98 0.13 0.00 -1.51 0.00 0.00 54.79 50.42 1smg n ASP 66 Cb 0.78 -1.59 0.68 0.00 2.34 0.00 0.00 41.12 43.32 1smg n ASP 66 CO 0.00 0.00 0.00 1.05 0.12 0.00 0.00 177.20 178.37 1smg h GLU 67 N 6.37 0.00 0.00 -0.67 4.11 -1.87 -2.11 114.58 120.42 1smg h GLU 67 Ca 0.44 0.00 -0.14 0.00 0.07 0.00 0.00 59.36 59.73 1smg h GLU 67 Cb 0.72 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.94 1smg h GLU 67 CO 1.61 0.00 -2.08 -0.40 0.07 0.00 0.00 179.01 178.21 1smg n ASP 68 N -4.40 0.37 -0.20 3.06 5.68 -1.26 -4.99 116.55 114.81 1smg n ASP 68 Ca 0.01 0.00 -0.02 0.00 -0.50 0.00 0.00 54.79 54.28 1smg n ASP 68 Cb 0.26 1.52 -0.00 0.00 -1.14 0.00 0.00 41.12 41.76 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 1.56 0.34 0.03 6.12 0.00 -0.79 -4.90 105.19 107.54 1smg n GLY 69 Ca -0.15 -0.85 0.08 0.00 0.00 0.00 0.00 46.02 45.10 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 1.65 0.13 -0.18 1.61 3.41 -1.26 -4.83 113.62 114.15 1smg n SER 70 Ca -0.02 0.53 -0.02 0.00 -0.26 0.00 0.00 58.87 59.10 1smg n SER 70 Cb 0.43 -0.56 -0.01 0.00 -0.26 0.00 0.00 64.21 63.81 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 -0.10 0.58 3.01 5.00 0.00 -1.26 -5.01 105.19 107.40 1smg n GLY 71 Ca 0.03 -0.71 -0.13 0.00 0.00 0.00 0.00 46.02 45.21 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 -2.05 -0.01 -0.06 2.61 -4.23 -1.26 -3.90 115.64 106.74 1smg s THR 72 Ca 0.00 0.03 -0.10 0.00 -1.18 0.00 0.00 61.69 60.45 1smg s THR 72 Cb 0.00 -0.22 -0.05 0.00 1.34 0.00 0.00 72.50 73.57 1smg s THR 72 CO 0.00 0.01 0.25 -0.63 -0.54 0.00 0.00 174.62 173.72 1smg s ILE 73 N 0.29 5.31 0.37 2.99 -1.09 -0.73 -4.87 121.20 123.46 1smg s ILE 73 Ca -0.02 0.44 0.08 0.00 -2.23 0.00 0.00 60.65 58.93 1smg s ILE 73 Cb -0.03 -3.53 -0.06 0.00 -1.58 0.00 0.00 42.46 37.25 1smg s ILE 73 CO -0.01 0.58 0.01 -1.81 -1.23 0.00 0.00 174.94 172.47 1smg s ASP 74 N -1.12 4.03 0.26 3.58 1.01 -1.26 -1.99 116.67 121.17 1smg s ASP 74 Ca 0.20 -1.14 -0.03 0.00 0.71 0.00 0.00 52.55 52.28 1smg s ASP 74 Cb -0.14 -0.45 0.53 0.00 1.01 0.00 0.00 42.92 43.87 1smg s ASP 74 CO 0.09 -0.32 1.68 0.15 0.21 0.00 0.00 175.17 176.98 1smg h PHE 75 N 1.80 0.35 -0.68 4.23 3.57 -1.99 0.26 116.94 124.48 1smg h PHE 75 Ca -0.43 0.04 0.02 0.00 3.53 0.00 0.00 57.97 61.14 1smg h PHE 75 Cb 1.25 -0.03 -0.04 0.00 2.79 0.00 0.00 35.95 39.92 1smg h PHE 75 CO 0.72 -0.09 0.43 1.05 -2.23 0.00 0.00 178.31 178.19 1smg h GLU 76 N 0.29 0.84 0.00 1.11 4.11 -1.97 0.21 114.58 119.17 1smg h GLU 76 Ca 0.45 -0.05 0.00 0.00 0.07 0.00 0.00 59.36 59.83 1smg h GLU 76 Cb 0.80 -0.19 0.00 0.00 0.50 0.00 0.00 28.75 29.86 1smg h GLU 76 CO -0.53 0.55 0.00 0.93 0.07 0.00 0.00 179.01 180.04 1smg h GLU 77 N 0.86 0.00 0.46 1.06 5.08 -1.02 -3.25 114.58 117.77 1smg h GLU 77 Ca 0.26 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.60 1smg h GLU 77 Cb -0.03 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.23 1smg h GLU 77 CO -0.09 0.00 -0.22 0.35 -1.00 0.00 0.00 179.01 178.05 1smg h PHE 78 N 0.00 -0.58 -1.01 4.33 3.04 0.14 -2.10 116.94 120.76 1smg h PHE 78 Ca 0.00 -0.01 0.29 0.00 3.98 0.00 0.00 57.97 62.23 1smg h PHE 78 Cb 0.48 0.19 -0.04 0.00 2.56 0.00 0.00 35.95 39.14 1smg h PHE 78 CO 0.00 -0.36 0.92 -0.07 -2.02 0.00 0.00 178.31 176.78 1smg h LEU 79 N -0.89 0.00 0.25 0.59 3.38 -1.56 0.19 115.31 117.27 1smg h LEU 79 Ca -0.06 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.89 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 0.10 0.00 -0.12 0.58 0.09 0.00 0.00 178.44 179.10 1smg h VAL 80 N 0.00 0.71 -0.77 1.22 2.07 -1.53 -3.02 116.25 114.92 1smg h VAL 80 Ca 0.48 -0.87 0.14 0.00 0.82 0.00 0.00 66.70 67.27 1smg h VAL 80 Cb 2.32 1.12 -0.05 0.00 -1.52 0.00 0.00 31.29 33.15 1smg h VAL 80 CO -0.01 0.16 0.51 -0.03 0.02 0.00 0.00 177.57 178.22 1smg h MET 81 N -0.85 0.47 0.00 1.57 1.85 0.02 0.47 114.93 118.46 1smg h MET 81 Ca -0.03 -0.03 0.00 0.00 -0.61 0.00 0.00 59.70 59.03 1smg h MET 81 Cb 0.51 -0.11 0.00 0.00 0.43 0.00 0.00 31.60 32.44 1smg h MET 81 CO 0.06 0.31 0.00 -1.33 -0.40 0.00 0.00 176.91 175.55 1smg n MET 82 N -4.49 0.00 0.28 0.39 2.00 -0.80 -2.47 117.12 112.03 1smg n MET 82 Ca 0.15 0.14 0.13 0.00 0.00 0.00 0.00 57.70 58.11 1smg n MET 82 Cb 0.50 -1.14 0.68 0.00 0.00 0.00 0.00 33.22 33.26 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 0.00 -0.07 2.03 2.07 -1.47 -0.78 116.25 118.02 1smg h VAL 83 Ca 0.00 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.53 1smg h VAL 83 Cb 0.00 0.56 -0.02 0.00 -1.52 0.00 0.00 31.29 30.30 1smg h VAL 83 CO 0.00 0.00 -0.19 -0.09 0.02 0.00 0.00 177.57 177.31 1smg h ARG 84 N 0.00 -0.18 -0.02 1.57 9.65 -0.57 -2.98 114.38 121.86 1smg h ARG 84 Ca 0.00 0.01 0.00 0.00 -1.10 0.00 0.00 59.98 58.89 1smg h ARG 84 Cb 0.58 0.04 0.00 0.00 -1.39 0.00 0.00 29.97 29.20 1smg h ARG 84 CO 0.00 -0.12 -0.34 1.04 2.80 0.00 0.00 179.97 183.35 1smg n GLN 85 N -3.58 1.51 0.17 0.20 1.13 -1.08 -4.29 117.38 111.43 1smg n GLN 85 Ca -0.02 -1.11 0.02 0.00 -1.94 0.00 0.00 57.00 53.94 1smg n GLN 85 Cb 0.13 -1.41 0.33 0.00 0.11 0.00 0.00 30.24 29.40 1smg n GLN 85 CO 0.00 0.00 0.00 0.52 -1.44 0.00 0.00 177.06 176.14 1smg h MET 86 N 2.64 0.05 -0.21 -1.09 2.86 -1.03 -2.97 114.93 115.18 1smg h MET 86 Ca 0.00 -0.02 0.01 0.00 -2.06 0.00 0.00 59.70 57.63 1smg h MET 86 Cb 0.73 -0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.38 1smg h MET 86 CO 0.00 0.42 0.12 -0.22 1.06 0.00 0.00 176.91 178.30 1smg h LYS 87 N 0.04 0.25 -2.34 1.72 3.64 -1.71 -3.49 116.57 114.69 1smg h LYS 87 Ca 0.00 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.37 1smg h LYS 87 Cb 0.69 -0.06 0.00 0.00 -0.41 0.00 0.00 32.23 32.46 1smg h LYS 87 CO 0.05 0.17 -0.32 -1.91 -2.27 0.00 0.00 179.45 175.17 1smg n GLU 88 N -4.97 -1.83 -0.11 1.90 4.07 -1.12 -4.93 120.64 113.64 1smg n GLU 88 Ca -0.03 1.64 0.05 0.00 -0.06 0.00 0.00 57.16 58.76 1smg n GLU 88 Cb 0.04 -1.56 0.11 0.00 -0.06 0.00 0.00 31.44 29.98 1smg n GLU 88 CO 0.00 0.00 0.00 -0.25 -0.06 0.00 0.00 177.13 176.82 1smg n ASP 89 N 0.63 2.56 0.00 4.31 8.00 -1.26 -5.18 116.55 125.62 1smg n ASP 89 Ca 0.00 -1.81 0.00 0.00 0.71 0.00 0.00 54.79 53.69 1smg n ASP 89 Cb 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 41.12 40.95 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81