#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 3.04 -1.21 0.00 0.01 -1.26 -5.05 113.70 109.23 1smg s SER 2 Ca 0.00 -0.52 -0.14 0.00 1.31 0.00 0.00 55.95 56.60 1smg s SER 2 Cb 0.00 -1.01 0.17 0.00 0.21 0.00 0.00 66.02 65.38 1smg s SER 2 CO 0.00 0.21 1.45 -0.04 0.41 0.00 0.00 173.24 175.27 1smg s MET 3 N 0.01 4.09 0.23 12.44 1.00 -1.26 -5.00 119.30 130.82 1smg s MET 3 Ca -0.09 -2.57 -0.30 0.00 0.00 0.00 0.00 55.69 52.73 1smg s MET 3 Cb -0.15 -5.08 -0.09 0.00 0.00 0.00 0.00 34.83 29.50 1smg s MET 3 CO 0.05 -1.79 1.32 0.95 0.00 0.00 0.00 175.02 175.56 1smg s THR 4 N 1.66 3.05 -0.96 2.05 -4.23 -1.26 -4.87 115.64 111.09 1smg s THR 4 Ca 0.43 0.91 0.13 0.00 -1.18 0.00 0.00 61.69 61.98 1smg s THR 4 Cb -0.03 -3.58 0.11 0.00 1.34 0.00 0.00 72.50 70.35 1smg s THR 4 CO 0.00 0.15 1.42 0.47 -0.54 0.00 0.00 174.62 176.13 1smg n ASP 5 N 2.21 0.04 0.33 3.99 8.00 -1.26 -3.29 116.55 126.57 1smg n ASP 5 Ca 0.05 0.51 -0.18 0.00 0.71 0.00 0.00 54.79 55.88 1smg n ASP 5 Cb 0.42 -0.52 -0.09 0.00 -0.02 0.00 0.00 41.12 40.91 1smg n ASP 5 CO 0.00 0.00 0.00 1.56 -0.39 0.00 0.00 177.20 178.37 1smg h GLN 6 N 0.00 -0.98 0.00 -1.24 1.08 -2.00 -1.75 115.11 110.22 1smg h GLN 6 Ca 0.00 0.07 0.00 0.00 -1.45 0.00 0.00 58.65 57.27 1smg h GLN 6 Cb 0.22 0.22 0.00 0.00 -0.05 0.00 0.00 27.48 27.87 1smg h GLN 6 CO 0.00 -0.65 0.00 -0.56 -0.95 0.00 0.00 178.83 176.67 1smg h GLN 7 N -1.02 0.00 -0.56 1.46 3.07 -1.82 -2.64 115.11 113.60 1smg h GLN 7 Ca -0.07 0.00 -0.08 0.00 0.09 0.00 0.00 58.65 58.59 1smg h GLN 7 Cb 0.86 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 28.39 1smg h GLN 7 CO 0.01 0.00 0.03 0.00 0.09 0.00 0.00 178.83 178.95 1smg h ALA 8 N 2.10 0.99 0.09 0.06 0.00 -1.37 -0.47 119.26 120.67 1smg h ALA 8 Ca 0.00 -0.28 -0.31 0.00 0.00 0.00 0.00 54.91 54.32 1smg h ALA 8 Cb 0.64 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.20 1smg h ALA 8 CO 0.00 0.62 -1.62 1.49 0.00 0.00 0.00 179.25 179.74 1smg h GLU 9 N 0.87 0.20 0.28 0.00 4.81 -1.24 -3.03 114.58 116.47 1smg h GLU 9 Ca 0.17 -0.34 -0.01 0.00 -0.13 0.00 0.00 59.36 59.04 1smg h GLU 9 Cb 0.48 0.13 0.00 0.00 0.63 0.00 0.00 28.75 29.99 1smg h GLU 9 CO 0.02 1.01 -0.13 0.00 -0.73 0.00 0.00 179.01 179.18 1smg h ALA 10 N 0.53 -0.70 -0.46 2.92 0.00 -1.40 0.04 119.26 120.19 1smg h ALA 10 Ca -0.27 -0.08 0.09 0.00 0.00 0.00 0.00 54.91 54.64 1smg h ALA 10 Cb 2.01 0.15 -0.07 0.00 0.00 0.00 0.00 17.79 19.87 1smg h ALA 10 CO 0.13 -0.67 0.02 -0.09 0.00 0.00 0.00 179.25 178.64 1smg h ARG 11 N -0.56 0.13 0.00 0.00 2.43 -1.28 0.25 114.38 115.35 1smg h ARG 11 Ca -0.04 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.11 1smg h ARG 11 Cb 0.29 -0.03 -0.00 0.00 -0.42 0.00 0.00 29.97 29.81 1smg h ARG 11 CO 0.06 0.09 -0.05 0.00 -1.51 0.00 0.00 179.97 178.56 1smg h ALA 12 N 1.40 1.78 0.00 2.80 0.00 -1.60 -0.57 119.26 123.07 1smg h ALA 12 Ca 0.23 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 1smg h ALA 12 Cb 0.33 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.11 1smg h ALA 12 CO -0.37 0.06 -0.25 0.35 0.00 0.00 0.00 179.25 179.04 1smg h PHE 13 N 0.00 0.00 -3.18 0.00 3.04 0.14 -3.45 116.94 113.49 1smg h PHE 13 Ca -0.00 0.00 -0.58 0.00 3.98 0.00 0.00 57.97 61.37 1smg h PHE 13 Cb 0.09 0.00 -0.04 0.00 2.56 0.00 0.00 35.95 38.56 1smg h PHE 13 CO 0.00 0.07 -0.24 -0.51 -2.02 0.00 0.00 178.31 175.61 1smg s LEU 14 N -6.09 4.29 0.49 0.59 1.43 0.17 -5.06 118.68 114.50 1smg s LEU 14 Ca 0.05 0.75 -0.07 0.00 -1.03 0.00 0.00 54.13 53.84 1smg s LEU 14 Cb 0.06 -3.20 -0.04 0.00 0.03 0.00 0.00 46.19 43.04 1smg s LEU 14 CO 0.70 0.09 0.82 -0.44 0.23 0.00 0.00 176.35 177.75 1smg s SER 15 N -2.06 6.31 0.47 2.29 0.01 -1.26 -4.88 113.70 114.57 1smg s SER 15 Ca 0.38 1.03 0.12 0.00 1.31 0.00 0.00 55.95 58.80 1smg s SER 15 Cb -0.13 -2.29 1.09 0.00 0.21 0.00 0.00 66.02 64.90 1smg s SER 15 CO 0.21 -0.59 2.10 -0.08 0.41 0.00 0.00 173.24 175.29 1smg h GLU 16 N 0.34 0.21 -0.27 12.44 4.81 -1.98 -1.07 114.58 129.05 1smg h GLU 16 Ca -0.47 -0.01 -0.09 0.00 -0.13 0.00 0.00 59.36 58.66 1smg h GLU 16 Cb 1.20 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 30.52 1smg h GLU 16 CO 0.62 0.15 -0.23 1.05 -0.73 0.00 0.00 179.01 179.88 1smg h GLU 17 N 0.21 0.50 0.13 1.92 4.11 -2.00 -1.92 114.58 117.54 1smg h GLU 17 Ca 0.06 -0.18 -0.01 0.00 0.07 0.00 0.00 59.36 59.30 1smg h GLU 17 Cb 0.00 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.22 1smg h GLU 17 CO -0.01 0.70 -0.06 0.52 0.07 0.00 0.00 179.01 180.23 1smg h MET 18 N 0.45 -0.17 -0.62 1.06 2.86 -1.61 -3.21 114.93 113.70 1smg h MET 18 Ca 0.07 0.01 0.18 0.00 -2.06 0.00 0.00 59.70 57.90 1smg h MET 18 Cb 0.64 0.04 -0.02 0.00 0.06 0.00 0.00 31.60 32.31 1smg h MET 18 CO 0.05 0.01 0.59 0.82 1.06 0.00 0.00 176.91 179.43 1smg h ILE 19 N -1.03 0.37 -0.41 -1.22 2.04 -1.37 0.22 117.51 116.11 1smg h ILE 19 Ca -0.02 0.00 -0.06 0.00 1.00 0.00 0.00 64.86 65.79 1smg h ILE 19 Cb 0.25 0.55 -0.02 0.00 -0.74 0.00 0.00 36.82 36.86 1smg h ILE 19 CO 0.03 0.00 0.04 0.00 0.00 0.00 0.00 178.15 178.21 1smg h ALA 20 N 1.40 0.55 -0.03 1.87 0.00 -1.37 -2.12 119.26 119.57 1smg h ALA 20 Ca 0.29 -0.24 -0.02 0.00 0.00 0.00 0.00 54.91 54.95 1smg h ALA 20 Cb 1.47 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 19.10 1smg h ALA 20 CO -0.00 0.30 -0.04 0.93 0.00 0.00 0.00 179.25 180.43 1smg h GLU 21 N 0.55 0.09 -0.89 0.00 5.08 -0.60 -2.99 114.58 115.83 1smg h GLU 21 Ca 0.12 -0.05 0.21 0.00 -1.00 0.00 0.00 59.36 58.64 1smg h GLU 21 Cb 0.43 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 29.62 1smg h GLU 21 CO 0.01 0.58 0.60 0.74 -1.00 0.00 0.00 179.01 179.95 1smg h PHE 22 N -0.40 0.40 -0.42 4.33 0.04 -1.36 0.11 116.94 119.64 1smg h PHE 22 Ca 0.00 0.01 -0.06 0.00 2.80 0.00 0.00 57.97 60.72 1smg h PHE 22 Cb 0.57 -0.12 -0.02 0.00 2.20 0.00 0.00 35.95 38.58 1smg h PHE 22 CO 0.10 0.10 0.01 -0.22 -0.60 0.00 0.00 178.31 177.71 1smg h LYS 23 N 0.30 0.74 -0.67 1.51 1.63 -1.24 -1.90 116.57 116.94 1smg h LYS 23 Ca 0.45 -0.23 0.12 0.00 -0.85 0.00 0.00 60.65 60.14 1smg h LYS 23 Cb 1.29 -0.07 -0.08 0.00 -0.60 0.00 0.00 32.23 32.76 1smg h LYS 23 CO -0.14 0.81 0.25 0.00 -3.45 0.00 0.00 179.45 176.93 1smg h ALA 24 N 0.90 0.90 0.00 5.00 0.00 -0.67 0.20 119.26 125.59 1smg h ALA 24 Ca 0.12 0.10 -0.08 0.00 0.00 0.00 0.00 54.91 55.05 1smg h ALA 24 Cb 0.47 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 1smg h ALA 24 CO 0.02 -0.20 -0.38 0.00 0.00 0.00 0.00 179.25 178.68 1smg h ALA 25 N 1.48 1.18 0.02 0.00 0.00 -1.31 -3.26 119.26 117.37 1smg h ALA 25 Ca 0.35 -0.35 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1smg h ALA 25 Cb 0.49 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 1smg h ALA 25 CO -0.36 0.48 -0.15 0.35 0.00 0.00 0.00 179.25 179.57 1smg h PHE 26 N 0.00 -0.44 -0.49 0.00 3.57 0.23 0.28 116.94 120.09 1smg h PHE 26 Ca -0.00 0.01 0.14 0.00 3.53 0.00 0.00 57.97 61.65 1smg h PHE 26 Cb 0.77 0.19 -0.02 0.00 2.79 0.00 0.00 35.95 39.68 1smg h PHE 26 CO 0.00 -0.17 0.64 -0.44 -2.23 0.00 0.00 178.31 176.12 1smg h ASP 27 N -0.20 0.00 -0.19 0.41 3.32 -1.59 0.15 116.42 118.32 1smg h ASP 27 Ca 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.05 1smg h ASP 27 Cb 0.21 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.75 1smg h ASP 27 CO -0.09 0.00 0.12 -0.03 -1.72 0.00 0.00 179.24 177.52 1smg h MET 28 N 0.00 0.26 -0.71 3.56 4.05 -0.49 -2.22 114.93 119.38 1smg h MET 28 Ca 0.23 -0.02 -0.12 0.00 -0.28 0.00 0.00 59.70 59.51 1smg h MET 28 Cb 1.52 -0.06 -0.07 0.00 -0.80 0.00 0.00 31.60 32.19 1smg h MET 28 CO -0.00 0.20 0.16 1.97 0.23 0.00 0.00 176.91 179.47 1smg n PHE 29 N -4.93 2.16 -1.60 1.39 -1.74 0.46 -4.32 117.46 108.88 1smg n PHE 29 Ca -0.03 -0.94 -0.22 0.00 -0.56 0.00 0.00 57.45 55.69 1smg n PHE 29 Cb 0.04 -0.59 0.10 0.00 1.52 0.00 0.00 39.48 40.55 1smg n PHE 29 CO 0.00 0.00 0.00 -3.47 -0.56 0.00 0.00 176.76 172.73 1smg n ASP 30 N 0.17 5.02 0.21 5.98 -0.08 -0.81 -4.61 116.55 122.44 1smg n ASP 30 Ca 0.33 -3.77 0.13 0.00 -1.51 0.00 0.00 54.79 49.97 1smg n ASP 30 Cb 1.25 -0.65 0.70 0.00 2.34 0.00 0.00 41.12 44.75 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 1.72 1.07 -0.23 -1.67 0.00 -1.75 -0.40 119.26 117.99 1smg h ALA 31 Ca 0.42 0.00 -0.16 0.00 0.00 0.00 0.00 54.91 55.17 1smg h ALA 31 Cb 1.43 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.22 1smg h ALA 31 CO 0.94 -0.07 -0.52 -0.44 0.00 0.00 0.00 179.25 179.16 1smg h ASP 32 N 0.00 0.72 0.00 0.00 5.19 -1.91 -3.47 116.42 116.95 1smg h ASP 32 Ca 0.00 -0.37 0.00 0.00 -0.62 0.00 0.00 57.03 56.04 1smg h ASP 32 Cb 0.17 -0.21 0.00 0.00 0.18 0.00 0.00 39.33 39.47 1smg h ASP 32 CO 0.00 1.11 0.00 0.61 -3.12 0.00 0.00 179.24 177.84 1smg n GLY 33 N 0.24 0.49 0.07 2.75 0.00 -0.16 -4.91 105.19 103.66 1smg n GLY 33 Ca -0.03 -0.75 0.11 0.00 0.00 0.00 0.00 46.02 45.35 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 -2.85 -0.97 1.12 -0.02 0.00 -1.26 -4.93 105.19 96.27 1smg n GLY 34 Ca 0.00 -0.48 0.00 0.00 0.00 0.00 0.00 46.02 45.54 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 1.48 0.72 3.47 -0.02 0.00 -1.26 -5.03 105.19 104.54 1smg n GLY 35 Ca 0.06 -0.04 -0.13 0.00 0.00 0.00 0.00 46.02 45.91 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 -2.03 -0.60 -0.17 1.61 -4.77 -1.26 -4.11 116.67 105.33 1smg s ASP 36 Ca 0.00 1.15 -0.07 0.00 -3.30 0.00 0.00 52.55 50.33 1smg s ASP 36 Cb 0.00 1.16 -0.04 0.00 -1.09 0.00 0.00 42.92 42.95 1smg s ASP 36 CO 0.00 -0.20 0.06 0.27 0.70 0.00 0.00 175.17 176.00 1smg s ILE 37 N 0.34 4.79 0.91 2.11 -4.36 -0.40 -4.83 121.20 119.77 1smg s ILE 37 Ca -0.00 -0.03 -0.13 0.00 -0.26 0.00 0.00 60.65 60.22 1smg s ILE 37 Cb -0.04 -3.15 0.04 0.00 1.25 0.00 0.00 42.46 40.56 1smg s ILE 37 CO 0.00 0.48 0.55 -1.20 0.24 0.00 0.00 174.94 175.01 1smg n SER 38 N 3.38 -1.52 0.00 4.36 7.64 -1.26 -2.47 113.62 123.74 1smg n SER 38 Ca -0.17 0.39 0.09 0.00 1.01 0.00 0.00 58.87 60.19 1smg n SER 38 Cb 0.52 -1.26 0.47 0.00 -1.01 0.00 0.00 64.21 62.94 1smg n SER 38 CO 0.00 0.00 0.00 0.35 -3.01 0.00 0.00 175.04 172.38 1smg n THR 39 N -3.51 0.35 -0.13 0.44 -2.24 -1.26 -2.71 114.28 105.22 1smg n THR 39 Ca 0.08 0.09 -0.11 0.00 -2.27 0.00 0.00 64.05 61.84 1smg n THR 39 Cb 0.53 -0.80 0.01 0.00 -2.10 0.00 0.00 70.33 67.97 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 0.93 -0.01 -0.78 2.10 -1.98 -2.68 116.57 114.16 1smg h LYS 40 Ca 0.00 -0.43 0.00 0.00 -2.00 0.00 0.00 60.65 58.22 1smg h LYS 40 Cb 0.12 -0.02 0.00 0.00 -0.90 0.00 0.00 32.23 31.43 1smg h LYS 40 CO 0.00 1.09 -0.25 0.00 -2.00 0.00 0.00 179.45 178.29 1smg n ALA 41 N -2.52 3.06 0.27 0.07 0.00 -1.10 -3.85 120.51 116.43 1smg n ALA 41 Ca -0.01 -0.38 0.11 0.00 0.00 0.00 0.00 53.44 53.17 1smg n ALA 41 Cb 0.48 -1.17 0.74 0.00 0.00 0.00 0.00 19.45 19.51 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 1.00 0.00 0.00 0.00 -0.00 -1.48 -0.28 115.31 114.55 1smg h LEU 42 Ca 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 57.88 57.88 1smg h LEU 42 Cb 0.48 0.00 -0.00 0.00 -0.00 0.00 0.00 40.66 41.14 1smg h LEU 42 CO 0.00 0.07 -0.06 1.23 -0.00 0.00 0.00 178.44 179.67 1smg h GLY 43 N 0.32 0.00 0.30 0.83 0.00 -1.70 -3.13 103.07 99.69 1smg h GLY 43 Ca -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.33 1smg h GLY 43 CO 0.01 0.00 -0.02 -0.84 0.00 0.00 0.00 176.54 175.69 1smg h THR 44 N 0.00 1.39 0.00 4.70 2.02 -1.27 -3.14 112.91 116.61 1smg h THR 44 Ca -0.00 -1.55 -0.01 0.00 0.77 0.00 0.00 66.41 65.63 1smg h THR 44 Cb 1.01 2.39 -0.00 0.00 -1.74 0.00 0.00 68.15 69.81 1smg h THR 44 CO 0.00 0.38 -0.03 0.58 0.37 0.00 0.00 175.52 176.83 1smg h VAL 45 N -0.75 0.80 0.43 3.16 2.07 -1.60 -1.26 116.25 119.10 1smg h VAL 45 Ca -0.00 -0.09 -0.01 0.00 0.82 0.00 0.00 66.70 67.41 1smg h VAL 45 Cb 0.66 1.05 -0.01 0.00 -1.52 0.00 0.00 31.29 31.47 1smg h VAL 45 CO 0.01 0.02 -0.34 0.24 0.02 0.00 0.00 177.57 177.52 1smg h MET 46 N 0.00 -0.74 0.00 1.57 2.86 -1.49 -1.62 114.93 115.50 1smg h MET 46 Ca -0.00 0.05 0.00 0.00 -2.06 0.00 0.00 59.70 57.69 1smg h MET 46 Cb 0.05 0.17 0.00 0.00 0.06 0.00 0.00 31.60 31.88 1smg h MET 46 CO 0.00 -0.50 0.00 0.00 1.06 0.00 0.00 176.91 177.48 1smg h ARG 47 N -0.77 0.00 -0.23 1.72 3.08 -1.14 -2.51 114.38 114.52 1smg h ARG 47 Ca -0.04 0.00 -0.20 0.00 0.07 0.00 0.00 59.98 59.81 1smg h ARG 47 Cb 0.67 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.72 1smg h ARG 47 CO -0.01 0.00 -0.63 1.98 -1.07 0.00 0.00 179.97 180.24 1smg h MET 48 N 0.00 0.84 0.00 0.04 1.85 -0.68 -3.37 114.93 113.61 1smg h MET 48 Ca 0.00 -0.59 0.00 0.00 -0.61 0.00 0.00 59.70 58.50 1smg h MET 48 Cb 0.68 0.09 0.00 0.00 0.43 0.00 0.00 31.60 32.80 1smg h MET 48 CO 0.00 1.21 -0.05 -0.07 -0.40 0.00 0.00 176.91 177.61 1smg h LEU 49 N 0.60 0.00 0.00 3.39 3.38 -1.32 -3.49 115.31 117.87 1smg h LEU 49 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1smg h LEU 49 Cb 1.25 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.00 1smg h LEU 49 CO 0.14 0.21 0.00 0.61 0.09 0.00 0.00 178.44 179.49 1smg n GLY 50 N 1.86 0.06 3.68 0.83 0.00 -1.11 -5.12 105.19 105.40 1smg n GLY 50 Ca -0.01 -0.06 -0.44 0.00 0.00 0.00 0.00 46.02 45.52 1smg n GLY 50 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1smg n GLN 51 N -1.15 2.11 -3.08 1.61 3.00 -0.96 -4.82 117.38 114.09 1smg n GLN 51 Ca 0.00 0.75 -0.17 0.00 -0.01 0.00 0.00 57.00 57.57 1smg n GLN 51 Cb 0.00 -2.41 -0.01 0.00 0.00 0.00 0.00 30.24 27.82 1smg n GLN 51 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.06 177.33 1smg n ASN 52 N 2.04 -0.05 -4.85 1.08 6.94 -1.26 -2.20 115.26 116.96 1smg n ASN 52 Ca 0.11 -3.11 -0.30 0.00 -0.02 0.00 0.00 54.58 51.26 1smg n ASN 52 Cb 0.32 -0.02 0.06 0.00 -2.36 0.00 0.00 39.78 37.79 1smg n ASN 52 CO 0.00 0.00 0.00 -2.16 -1.03 0.00 0.00 177.26 174.07 1smg s PRO 53 N -1.58 2.55 0.42 -0.53 0.04 -1.26 -5.03 135.00 129.61 1smg s PRO 53 Ca 0.35 0.52 -0.22 0.00 0.04 0.00 0.00 61.00 61.69 1smg s PRO 53 Cb 0.31 -1.98 -0.09 0.00 0.04 0.00 0.00 34.50 32.77 1smg s PRO 53 CO -0.09 -1.27 1.01 -0.08 0.04 0.00 0.00 177.00 176.61 1smg s THR 54 N -3.29 3.98 0.62 1.26 -1.32 -1.26 -4.88 115.64 110.75 1smg s THR 54 Ca 0.59 1.37 0.31 0.00 -1.21 0.00 0.00 61.69 62.75 1smg s THR 54 Cb -0.12 -3.63 0.31 0.00 -1.51 0.00 0.00 72.50 67.55 1smg s THR 54 CO 0.53 -0.14 1.95 0.50 -2.21 0.00 0.00 174.62 175.24 1smg h LYS 55 N 2.13 0.00 -0.86 7.08 3.64 -1.98 -0.58 116.57 126.00 1smg h LYS 55 Ca -0.49 0.00 0.02 0.00 -1.27 0.00 0.00 60.65 58.92 1smg h LYS 55 Cb 1.20 0.00 -0.05 0.00 -0.41 0.00 0.00 32.23 32.98 1smg h LYS 55 CO 0.61 0.00 0.56 0.93 -2.27 0.00 0.00 179.45 179.29 1smg h GLU 56 N 0.00 1.08 0.00 1.90 3.07 -2.01 -1.95 114.58 116.67 1smg h GLU 56 Ca 0.00 -0.07 -0.29 0.00 -0.50 0.00 0.00 59.36 58.51 1smg h GLU 56 Cb 0.56 -0.24 -0.05 0.00 -0.84 0.00 0.00 28.75 28.18 1smg h GLU 56 CO 0.00 0.72 -1.68 1.49 -1.40 0.00 0.00 179.01 178.13 1smg h GLU 57 N 1.11 0.01 -0.44 2.33 4.81 -1.49 -3.34 114.58 117.58 1smg h GLU 57 Ca 0.33 -0.01 0.01 0.00 -0.13 0.00 0.00 59.36 59.57 1smg h GLU 57 Cb -0.05 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.31 1smg h GLU 57 CO -0.10 0.53 0.28 1.25 -0.73 0.00 0.00 179.01 180.24 1smg h LEU 58 N 0.00 0.46 -0.24 1.64 5.85 -1.22 -0.70 115.31 121.09 1smg h LEU 58 Ca -0.28 -0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.44 1smg h LEU 58 Cb 2.00 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 42.92 1smg h LEU 58 CO 0.08 0.33 0.16 -0.78 -0.34 0.00 0.00 178.44 177.89 1smg h ASP 59 N 0.56 0.28 0.27 1.25 3.58 -1.51 -1.14 116.42 119.70 1smg h ASP 59 Ca 0.17 -0.02 -0.01 0.00 0.42 0.00 0.00 57.03 57.59 1smg h ASP 59 Cb -0.02 -0.07 -0.00 0.00 1.72 0.00 0.00 39.33 40.95 1smg h ASP 59 CO -0.06 0.22 -0.07 0.00 -2.88 0.00 0.00 179.24 176.45 1smg h ALA 60 N 1.08 1.29 -0.01 -0.78 0.00 -1.59 -2.43 119.26 116.83 1smg h ALA 60 Ca 0.09 -0.06 -0.17 0.00 0.00 0.00 0.00 54.91 54.77 1smg h ALA 60 Cb -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 17.77 1smg h ALA 60 CO -0.02 0.08 -0.66 0.82 0.00 0.00 0.00 179.25 179.48 1smg h ILE 61 N 0.00 1.40 -0.91 0.00 2.04 0.02 -2.90 117.51 117.17 1smg h ILE 61 Ca -0.00 -2.09 0.10 0.00 1.00 0.00 0.00 64.86 63.87 1smg h ILE 61 Cb 0.22 2.55 -0.08 0.00 -0.74 0.00 0.00 36.82 38.77 1smg h ILE 61 CO 0.01 0.62 0.55 0.40 0.00 0.00 0.00 178.15 179.72 1smg h ILE 62 N -0.02 0.93 -0.37 -0.67 2.04 -0.78 0.21 117.51 118.85 1smg h ILE 62 Ca -0.08 -0.31 -0.07 0.00 1.00 0.00 0.00 64.86 65.40 1smg h ILE 62 Cb 1.36 -0.05 -0.01 0.00 -0.74 0.00 0.00 36.82 37.37 1smg h ILE 62 CO 0.13 0.17 -0.03 -0.08 0.00 0.00 0.00 178.15 178.33 1smg h GLU 63 N 0.91 0.68 0.00 2.37 4.81 -1.55 -1.60 114.58 120.20 1smg h GLU 63 Ca 0.44 -0.23 0.00 0.00 -0.13 0.00 0.00 59.36 59.43 1smg h GLU 63 Cb 0.38 -0.05 0.00 0.00 0.63 0.00 0.00 28.75 29.71 1smg h GLU 63 CO -0.24 0.80 0.00 0.39 -0.73 0.00 0.00 179.01 179.23 1smg n GLU 64 N -4.44 0.10 0.01 1.92 -0.58 -0.67 -3.08 120.64 113.90 1smg n GLU 64 Ca -0.01 0.23 -0.18 0.00 -0.42 0.00 0.00 57.16 56.78 1smg n GLU 64 Cb 0.31 -1.66 -0.14 0.00 -0.57 0.00 0.00 31.44 29.38 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 0.77 -0.93 2.62 2.07 -0.14 -3.40 116.25 117.24 1smg h VAL 65 Ca 0.00 -2.50 -0.71 0.00 0.82 0.00 0.00 66.70 64.31 1smg h VAL 65 Cb 0.44 2.54 -0.10 0.00 -1.52 0.00 0.00 31.29 32.64 1smg h VAL 65 CO 0.00 0.79 2.30 0.47 0.02 0.00 0.00 177.57 181.15 1smg n ASP 66 N -3.38 4.70 0.19 0.57 8.00 -0.64 -4.71 116.55 121.28 1smg n ASP 66 Ca -0.26 -2.94 0.14 0.00 0.71 0.00 0.00 54.79 52.45 1smg n ASP 66 Cb 1.05 -1.65 0.65 0.00 -0.02 0.00 0.00 41.12 41.15 1smg n ASP 66 CO 0.00 0.00 0.00 -0.33 -0.39 0.00 0.00 177.20 176.48 1smg h GLU 67 N 6.72 0.00 0.00 -1.24 5.08 -1.79 -1.65 114.58 121.70 1smg h GLU 67 Ca 0.45 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.81 1smg h GLU 67 Cb 0.76 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.01 1smg h GLU 67 CO 1.58 0.00 -1.29 -0.40 -1.00 0.00 0.00 179.01 177.90 1smg n ASP 68 N -2.51 0.71 -3.54 1.42 5.68 -1.26 -4.98 116.55 112.07 1smg n ASP 68 Ca 0.00 -0.64 -0.23 0.00 -0.50 0.00 0.00 54.79 53.42 1smg n ASP 68 Cb 0.17 1.32 0.08 0.00 -1.14 0.00 0.00 41.12 41.55 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 1.42 -0.51 0.04 6.12 0.00 -0.62 -4.86 105.19 106.78 1smg n GLY 69 Ca 0.01 0.23 0.13 0.00 0.00 0.00 0.00 46.02 46.39 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 -2.98 0.27 0.00 1.61 3.41 -1.26 -4.88 113.62 109.79 1smg n SER 70 Ca -0.03 0.53 0.00 0.00 -0.26 0.00 0.00 58.87 59.11 1smg n SER 70 Cb 0.57 -0.60 0.00 0.00 -0.26 0.00 0.00 64.21 63.92 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 1.29 0.65 3.78 5.00 0.00 -1.26 -5.03 105.19 109.62 1smg n GLY 71 Ca 0.06 -0.40 -0.08 0.00 0.00 0.00 0.00 46.02 45.60 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 -0.01 2.61 -4.23 -1.26 -4.74 115.64 106.01 1smg s THR 72 Ca 0.00 -1.02 0.06 0.00 -1.18 0.00 0.00 61.69 59.54 1smg s THR 72 Cb 0.00 -1.98 -0.03 0.00 1.34 0.00 0.00 72.50 71.83 1smg s THR 72 CO 0.00 -0.01 -0.17 -0.63 -0.54 0.00 0.00 174.62 173.27 1smg s ILE 73 N -3.93 2.80 0.38 2.99 -1.09 -1.03 -4.87 121.20 116.45 1smg s ILE 73 Ca 0.13 -0.94 0.08 0.00 -2.23 0.00 0.00 60.65 57.68 1smg s ILE 73 Cb -0.05 -2.11 -0.06 0.00 -1.58 0.00 0.00 42.46 38.66 1smg s ILE 73 CO 0.06 0.50 0.05 -1.81 -1.23 0.00 0.00 174.94 172.52 1smg s ASP 74 N -0.95 4.13 0.20 3.58 1.11 -1.26 -1.28 116.67 122.20 1smg s ASP 74 Ca 0.12 -1.14 -0.12 0.00 0.18 0.00 0.00 52.55 51.60 1smg s ASP 74 Cb -0.10 -0.47 0.23 0.00 1.07 0.00 0.00 42.92 43.65 1smg s ASP 74 CO 0.02 -0.38 1.72 0.15 1.18 0.00 0.00 175.17 177.85 1smg h PHE 75 N 1.70 0.21 -0.62 4.23 3.57 -1.99 0.15 116.94 124.19 1smg h PHE 75 Ca -0.43 0.03 0.13 0.00 3.53 0.00 0.00 57.97 61.23 1smg h PHE 75 Cb 1.25 -0.01 -0.04 0.00 2.79 0.00 0.00 35.95 39.94 1smg h PHE 75 CO 0.69 0.00 0.42 1.05 -2.23 0.00 0.00 178.31 178.25 1smg h GLU 76 N 0.27 0.27 0.00 1.11 4.11 -1.95 0.13 114.58 118.52 1smg h GLU 76 Ca 0.27 -0.02 -0.04 0.00 0.07 0.00 0.00 59.36 59.64 1smg h GLU 76 Cb 0.37 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.55 1smg h GLU 76 CO -0.34 0.18 -0.63 0.93 0.07 0.00 0.00 179.01 179.22 1smg h GLU 77 N 0.28 0.00 0.31 1.06 5.08 -1.17 -3.35 114.58 116.79 1smg h GLU 77 Ca 0.30 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.65 1smg h GLU 77 Cb 0.77 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.01 1smg h GLU 77 CO -0.07 0.14 -0.23 0.35 -1.00 0.00 0.00 179.01 178.20 1smg h PHE 78 N 0.00 -0.61 -0.80 4.33 3.57 0.15 -0.89 116.94 122.68 1smg h PHE 78 Ca -0.02 -0.00 0.23 0.00 3.53 0.00 0.00 57.97 61.71 1smg h PHE 78 Cb 1.16 0.23 -0.03 0.00 2.79 0.00 0.00 35.95 40.09 1smg h PHE 78 CO 0.00 -0.35 0.66 -0.07 -2.23 0.00 0.00 178.31 176.31 1smg h LEU 79 N -0.54 0.00 -0.34 0.59 3.38 -1.67 0.28 115.31 117.00 1smg h LEU 79 Ca -0.02 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 57.79 1smg h LEU 79 Cb 0.47 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.22 1smg h LEU 79 CO -0.00 0.00 -0.38 0.58 0.09 0.00 0.00 178.44 178.73 1smg h VAL 80 N 0.00 1.28 -0.81 1.22 2.07 -1.34 -2.93 116.25 115.74 1smg h VAL 80 Ca 0.38 -1.56 0.04 0.00 0.82 0.00 0.00 66.70 66.38 1smg h VAL 80 Cb 1.69 1.48 -0.05 0.00 -1.52 0.00 0.00 31.29 32.88 1smg h VAL 80 CO -0.00 0.51 0.52 0.24 0.02 0.00 0.00 177.57 178.86 1smg h MET 81 N 0.66 0.96 0.00 1.57 2.86 -0.12 0.25 114.93 121.11 1smg h MET 81 Ca 0.05 -0.06 0.00 0.00 -2.06 0.00 0.00 59.70 57.63 1smg h MET 81 Cb 0.98 -0.22 0.00 0.00 0.06 0.00 0.00 31.60 32.42 1smg h MET 81 CO 0.09 0.64 0.00 -1.33 1.06 0.00 0.00 176.91 177.37 1smg n MET 82 N -4.60 0.00 0.23 1.72 2.00 -1.12 -2.98 117.12 112.37 1smg n MET 82 Ca 0.10 0.22 0.10 0.00 0.00 0.00 0.00 57.70 58.13 1smg n MET 82 Cb 0.10 -1.10 0.56 0.00 0.00 0.00 0.00 33.22 32.78 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 -0.04 2.03 2.07 -1.58 -1.68 116.25 117.05 1smg h VAL 83 Ca 0.00 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.56 1smg h VAL 83 Cb 0.00 0.46 -0.06 0.00 -1.52 0.00 0.00 31.29 30.17 1smg h VAL 83 CO 0.00 0.00 -0.35 0.03 0.02 0.00 0.00 177.57 177.27 1smg h ARG 84 N 0.00 -0.47 0.00 1.57 3.08 -0.39 -2.99 114.38 115.18 1smg h ARG 84 Ca 0.00 0.03 -0.01 0.00 0.07 0.00 0.00 59.98 60.07 1smg h ARG 84 Cb 0.53 0.11 -0.00 0.00 0.08 0.00 0.00 29.97 30.69 1smg h ARG 84 CO 0.00 -0.31 -1.74 1.04 -1.07 0.00 0.00 179.97 177.89 1smg n GLN 85 N -5.43 0.51 0.07 0.04 1.13 -0.99 -4.30 117.38 108.42 1smg n GLN 85 Ca -0.05 -0.14 0.07 0.00 -1.94 0.00 0.00 57.00 54.94 1smg n GLN 85 Cb 0.34 -1.38 0.32 0.00 0.11 0.00 0.00 30.24 29.63 1smg n GLN 85 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1smg n MET 86 N -2.07 0.07 0.30 -1.09 0.00 -0.67 -1.85 117.12 111.82 1smg n MET 86 Ca -0.04 0.47 0.18 0.00 0.00 0.00 0.00 57.70 58.31 1smg n MET 86 Cb 0.43 -1.70 0.97 0.00 0.00 0.00 0.00 33.22 32.93 1smg n MET 86 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 175.97 176.84 1smg h LYS 87 N 0.00 0.00 -5.37 3.17 1.57 -1.71 -3.48 116.57 110.75 1smg h LYS 87 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1smg h LYS 87 Cb 0.12 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.43 1smg h LYS 87 CO 0.00 0.03 -1.01 -1.91 -0.57 0.00 0.00 179.45 175.99 1smg n GLU 88 N -3.44 -2.94 -0.18 3.15 2.13 -0.77 -4.85 120.64 113.73 1smg n GLU 88 Ca -0.02 2.45 0.08 0.00 0.66 0.00 0.00 57.16 60.32 1smg n GLU 88 Cb 0.13 -4.55 0.23 0.00 0.27 0.00 0.00 31.44 27.52 1smg n GLU 88 CO 0.00 0.00 0.00 -0.40 -0.41 0.00 0.00 177.13 176.32 1smg n ASP 89 N 0.86 2.14 0.00 4.31 5.75 -1.26 -5.20 116.55 123.15 1smg n ASP 89 Ca -0.01 -1.93 0.00 0.00 -0.01 0.00 0.00 54.79 52.84 1smg n ASP 89 Cb 0.11 -0.23 0.00 0.00 -1.03 0.00 0.00 41.12 39.97 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09