#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 6.75 -0.43 0.00 1.04 -1.26 -4.97 113.70 114.84 1smg s SER 2 Ca 0.00 -2.30 -0.41 0.00 0.48 0.00 0.00 55.95 53.72 1smg s SER 2 Cb 0.00 -2.41 -0.17 0.00 0.10 0.00 0.00 66.02 63.54 1smg s SER 2 CO 0.00 -1.00 2.04 1.15 0.98 0.00 0.00 173.24 176.41 1smg n MET 3 N 6.45 0.44 -0.83 4.02 3.85 -1.26 -4.90 117.12 124.89 1smg n MET 3 Ca 0.29 0.13 -0.21 0.00 -1.00 0.00 0.00 57.70 56.91 1smg n MET 3 Cb 0.47 -1.84 0.17 0.00 -1.05 0.00 0.00 33.22 30.97 1smg n MET 3 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 175.97 176.22 1smg n THR 4 N 6.16 0.00 -0.12 3.17 -2.24 -1.26 -4.73 114.28 115.26 1smg n THR 4 Ca 0.45 -0.40 -0.12 0.00 -2.27 0.00 0.00 64.05 61.71 1smg n THR 4 Cb 0.05 -1.26 0.00 0.00 -2.10 0.00 0.00 70.33 67.03 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 -2.00 0.98 -0.36 3.42 5.19 -1.98 -0.63 116.42 121.03 1smg h ASP 5 Ca -0.29 -0.42 0.05 0.00 -0.62 0.00 0.00 57.03 55.76 1smg h ASP 5 Cb 0.85 -0.27 -0.05 0.00 0.18 0.00 0.00 39.33 40.05 1smg h ASP 5 CO 0.19 1.21 0.08 1.56 -3.12 0.00 0.00 179.24 179.16 1smg h GLN 6 N 0.78 0.21 0.00 3.56 4.20 -2.00 0.47 115.11 122.32 1smg h GLN 6 Ca 0.08 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.78 1smg h GLN 6 Cb 0.90 -0.05 0.00 0.00 0.30 0.00 0.00 27.48 28.64 1smg h GLN 6 CO 0.08 0.14 0.00 1.96 -0.67 0.00 0.00 178.83 180.34 1smg h GLN 7 N 0.21 0.00 0.38 1.46 4.20 -1.89 -2.17 115.11 117.30 1smg h GLN 7 Ca 0.17 0.00 -0.02 0.00 0.06 0.00 0.00 58.65 58.86 1smg h GLN 7 Cb 0.19 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.97 1smg h GLN 7 CO -0.21 0.00 -0.18 0.00 -0.67 0.00 0.00 178.83 177.76 1smg h ALA 8 N 2.38 -0.51 -0.09 3.87 0.00 0.70 -2.30 119.26 123.31 1smg h ALA 8 Ca 0.00 -0.16 -0.15 0.00 0.00 0.00 0.00 54.91 54.60 1smg h ALA 8 Cb 0.65 0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.63 1smg h ALA 8 CO 0.00 -0.51 -0.58 0.93 0.00 0.00 0.00 179.25 179.09 1smg h GLU 9 N -1.06 0.30 0.35 0.00 3.07 -1.42 -1.82 114.58 114.00 1smg h GLU 9 Ca -0.05 -0.20 -0.02 0.00 -0.50 0.00 0.00 59.36 58.59 1smg h GLU 9 Cb 0.48 0.03 0.00 0.00 -0.84 0.00 0.00 28.75 28.42 1smg h GLU 9 CO 0.09 0.80 -0.18 0.00 -1.40 0.00 0.00 179.01 178.31 1smg h ALA 10 N 1.15 -1.10 -0.34 3.43 0.00 -1.46 -1.61 119.26 119.33 1smg h ALA 10 Ca -0.00 -0.10 0.06 0.00 0.00 0.00 0.00 54.91 54.87 1smg h ALA 10 Cb 1.09 0.23 -0.02 0.00 0.00 0.00 0.00 17.79 19.09 1smg h ALA 10 CO 0.09 -1.07 0.23 -0.09 0.00 0.00 0.00 179.25 178.42 1smg h ARG 11 N -0.49 0.16 -0.95 0.00 9.65 -1.50 -0.74 114.38 120.51 1smg h ARG 11 Ca -0.05 -0.01 0.04 0.00 -1.10 0.00 0.00 59.98 58.87 1smg h ARG 11 Cb 0.38 -0.04 -0.06 0.00 -1.39 0.00 0.00 29.97 28.86 1smg h ARG 11 CO 0.07 0.11 0.62 0.00 2.80 0.00 0.00 179.97 183.57 1smg h ALA 12 N 1.82 1.28 0.00 2.80 0.00 -0.97 -1.52 119.26 122.68 1smg h ALA 12 Ca 0.15 -0.04 -0.12 0.00 0.00 0.00 0.00 54.91 54.91 1smg h ALA 12 Cb 0.39 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1smg h ALA 12 CO -0.02 0.47 -0.62 0.35 0.00 0.00 0.00 179.25 179.43 1smg h PHE 13 N 1.18 0.00 -3.35 0.00 3.57 -0.19 -3.44 116.94 114.72 1smg h PHE 13 Ca 0.39 0.00 -0.58 0.00 3.53 0.00 0.00 57.97 61.31 1smg h PHE 13 Cb 0.04 0.00 -0.09 0.00 2.79 0.00 0.00 35.95 38.70 1smg h PHE 13 CO -0.01 0.55 -0.14 -0.51 -2.23 0.00 0.00 178.31 175.96 1smg s LEU 14 N -6.42 4.25 0.46 0.59 1.43 -0.57 -5.07 118.68 113.34 1smg s LEU 14 Ca 0.03 0.75 0.06 0.00 -1.03 0.00 0.00 54.13 53.95 1smg s LEU 14 Cb 0.08 -2.66 0.02 0.00 0.03 0.00 0.00 46.19 43.66 1smg s LEU 14 CO 0.76 -0.02 0.63 -0.44 0.23 0.00 0.00 176.35 177.51 1smg s SER 15 N 0.71 5.53 0.54 2.29 0.01 -1.26 -4.78 113.70 116.73 1smg s SER 15 Ca 0.25 -0.34 0.23 0.00 1.31 0.00 0.00 55.95 57.39 1smg s SER 15 Cb -0.15 -0.66 1.39 0.00 0.21 0.00 0.00 66.02 66.81 1smg s SER 15 CO 0.09 -0.89 2.05 -0.33 0.41 0.00 0.00 173.24 174.58 1smg h GLU 16 N 0.47 0.00 -0.40 12.44 5.08 -1.97 -0.45 114.58 129.76 1smg h GLU 16 Ca -0.40 0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 57.82 1smg h GLU 16 Cb 1.28 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.53 1smg h GLU 16 CO 0.46 0.00 -0.31 1.49 -1.00 0.00 0.00 179.01 179.65 1smg h GLU 17 N 0.00 0.91 0.31 2.33 4.22 -2.00 -2.62 114.58 117.73 1smg h GLU 17 Ca 0.16 -0.45 -0.02 0.00 0.08 0.00 0.00 59.36 59.13 1smg h GLU 17 Cb 0.67 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.92 1smg h GLU 17 CO -0.00 1.11 -0.15 0.52 -2.18 0.00 0.00 179.01 178.30 1smg h MET 18 N 0.73 -0.40 -0.05 1.92 2.86 -1.48 -2.96 114.93 115.55 1smg h MET 18 Ca 0.07 0.03 0.02 0.00 -2.06 0.00 0.00 59.70 57.76 1smg h MET 18 Cb 0.90 0.09 -0.00 0.00 0.06 0.00 0.00 31.60 32.65 1smg h MET 18 CO 0.08 -0.09 0.43 0.82 1.06 0.00 0.00 176.91 179.21 1smg h ILE 19 N -0.96 0.04 -0.34 -1.22 2.04 -1.38 0.11 117.51 115.79 1smg h ILE 19 Ca -0.04 0.00 -0.08 0.00 1.00 0.00 0.00 64.86 65.74 1smg h ILE 19 Cb 0.50 0.58 -0.01 0.00 -0.74 0.00 0.00 36.82 37.15 1smg h ILE 19 CO 0.07 0.00 -0.09 0.00 0.00 0.00 0.00 178.15 178.13 1smg h ALA 20 N 1.19 0.47 0.14 1.87 0.00 -1.29 -2.59 119.26 119.06 1smg h ALA 20 Ca 0.02 -0.30 -0.31 0.00 0.00 0.00 0.00 54.91 54.33 1smg h ALA 20 Cb 0.88 -0.12 0.03 0.00 0.00 0.00 0.00 17.79 18.58 1smg h ALA 20 CO -0.00 0.32 -1.28 0.93 0.00 0.00 0.00 179.25 179.22 1smg h GLU 21 N 0.44 0.62 -0.67 0.00 3.07 -0.86 -3.28 114.58 113.91 1smg h GLU 21 Ca 0.08 -0.85 0.11 0.00 -0.50 0.00 0.00 59.36 58.20 1smg h GLU 21 Cb 0.60 0.29 -0.08 0.00 -0.84 0.00 0.00 28.75 28.71 1smg h GLU 21 CO 0.04 1.39 0.26 0.74 -1.40 0.00 0.00 179.01 180.03 1smg h PHE 22 N 0.26 0.44 -0.41 4.33 0.04 -1.40 0.17 116.94 120.38 1smg h PHE 22 Ca -0.20 0.03 0.04 0.00 2.80 0.00 0.00 57.97 60.65 1smg h PHE 22 Cb 1.95 -0.10 -0.02 0.00 2.20 0.00 0.00 35.95 39.98 1smg h PHE 22 CO 0.12 0.09 0.27 -0.22 -0.60 0.00 0.00 178.31 177.97 1smg h LYS 23 N 0.43 0.37 -0.74 1.51 1.63 -1.53 -1.77 116.57 116.47 1smg h LYS 23 Ca 0.35 -0.02 0.14 0.00 -0.85 0.00 0.00 60.65 60.26 1smg h LYS 23 Cb 0.47 -0.08 -0.09 0.00 -0.60 0.00 0.00 32.23 31.92 1smg h LYS 23 CO -0.34 0.24 0.30 0.00 -3.45 0.00 0.00 179.45 176.20 1smg h ALA 24 N 1.77 1.04 0.09 5.00 0.00 -0.70 -0.90 119.26 125.55 1smg h ALA 24 Ca 0.17 0.11 -0.00 0.00 0.00 0.00 0.00 54.91 55.19 1smg h ALA 24 Cb 0.22 0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.09 1smg h ALA 24 CO -0.04 -0.20 -0.04 0.00 0.00 0.00 0.00 179.25 178.97 1smg h ALA 25 N 1.54 -0.12 -0.09 0.00 0.00 -1.35 -2.80 119.26 116.44 1smg h ALA 25 Ca 0.41 -0.25 0.01 0.00 0.00 0.00 0.00 54.91 55.08 1smg h ALA 25 Cb 0.60 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.42 1smg h ALA 25 CO -0.39 -0.16 -0.09 0.35 0.00 0.00 0.00 179.25 178.96 1smg h PHE 26 N -0.93 -0.27 -0.67 0.00 3.04 -1.14 0.54 116.94 117.51 1smg h PHE 26 Ca -0.01 0.02 0.19 0.00 3.98 0.00 0.00 57.97 62.15 1smg h PHE 26 Cb 0.53 0.13 -0.03 0.00 2.56 0.00 0.00 35.95 39.15 1smg h PHE 26 CO 0.12 -0.07 0.52 0.22 -2.02 0.00 0.00 178.31 177.08 1smg h ASP 27 N -0.04 0.00 -0.75 0.41 3.58 -1.33 0.64 116.42 118.93 1smg h ASP 27 Ca 0.02 0.00 0.04 0.00 0.42 0.00 0.00 57.03 57.51 1smg h ASP 27 Cb 0.08 0.00 -0.05 0.00 1.72 0.00 0.00 39.33 41.08 1smg h ASP 27 CO -0.11 0.00 0.46 -0.03 -2.88 0.00 0.00 179.24 176.68 1smg h MET 28 N 0.00 0.85 -1.28 0.28 4.05 0.35 -2.17 114.93 117.01 1smg h MET 28 Ca 0.32 -0.05 -0.68 0.00 -0.28 0.00 0.00 59.70 59.00 1smg h MET 28 Cb 1.36 -0.19 -0.31 0.00 -0.80 0.00 0.00 31.60 31.66 1smg h MET 28 CO -0.00 0.56 0.62 1.19 0.23 0.00 0.00 176.91 179.51 1smg n PHE 29 N -4.67 3.12 -2.50 1.39 3.72 0.21 -4.67 117.46 114.06 1smg n PHE 29 Ca 0.09 -2.74 -0.31 0.00 -0.05 0.00 0.00 57.45 54.44 1smg n PHE 29 Cb 0.13 -1.16 -0.00 0.00 -0.94 0.00 0.00 39.48 37.51 1smg n PHE 29 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 176.76 176.31 1smg n ASP 30 N -0.76 5.39 0.00 4.37 5.75 -0.82 -4.16 116.55 126.32 1smg n ASP 30 Ca 0.57 -3.73 0.12 0.00 -0.01 0.00 0.00 54.79 51.74 1smg n ASP 30 Cb 0.58 -0.65 0.72 0.00 -1.03 0.00 0.00 41.12 40.74 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1smg n ALA 31 N -0.40 2.53 0.18 2.12 0.00 -1.26 -3.20 120.51 120.47 1smg n ALA 31 Ca 0.40 -0.15 0.04 0.00 0.00 0.00 0.00 53.44 53.74 1smg n ALA 31 Cb 0.49 -1.40 0.32 0.00 0.00 0.00 0.00 19.45 18.86 1smg n ALA 31 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1smg h ASP 32 N 0.00 0.00 0.00 0.00 3.32 -1.86 -3.47 116.42 114.42 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 0.00 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 1smg h ASP 32 CO 0.00 0.41 0.00 0.61 -1.72 0.00 0.00 179.24 178.54 1smg n GLY 33 N 0.14 2.84 0.19 2.75 0.00 -1.19 -4.78 105.19 105.14 1smg n GLY 33 Ca -0.01 -0.11 0.15 0.00 0.00 0.00 0.00 46.02 46.05 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 0.00 -0.59 1.81 -0.02 0.00 -1.26 -4.92 105.19 100.20 1smg n GLY 34 Ca 0.00 -0.29 -0.02 0.00 0.00 0.00 0.00 46.02 45.70 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 1.06 0.39 3.53 -0.02 0.00 -1.26 -5.08 105.19 103.80 1smg n GLY 35 Ca 0.21 -0.12 -0.15 0.00 0.00 0.00 0.00 46.02 45.97 1smg n GLY 35 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1smg s ASP 36 N -2.93 -0.64 0.40 1.61 1.47 -1.26 -4.64 116.67 110.67 1smg s ASP 36 Ca 0.07 1.08 0.08 0.00 1.18 0.00 0.00 52.55 54.95 1smg s ASP 36 Cb -0.01 1.06 -0.03 0.00 -0.34 0.00 0.00 42.92 43.60 1smg s ASP 36 CO 0.13 -0.34 0.33 -0.51 0.68 0.00 0.00 175.17 175.46 1smg s ILE 37 N -0.17 2.77 0.01 2.11 2.07 -1.14 -4.44 121.20 122.42 1smg s ILE 37 Ca -0.04 -1.41 -0.07 0.00 -1.41 0.00 0.00 60.65 57.73 1smg s ILE 37 Cb -0.03 -3.03 -0.05 0.00 0.13 0.00 0.00 42.46 39.48 1smg s ILE 37 CO 0.04 -0.04 0.27 -0.44 -1.91 0.00 0.00 174.94 172.86 1smg s SER 38 N -4.07 6.50 0.56 4.50 0.01 -1.26 -2.86 113.70 117.08 1smg s SER 38 Ca 0.46 0.57 0.25 0.00 1.31 0.00 0.00 55.95 58.53 1smg s SER 38 Cb -0.03 -2.09 1.52 0.00 0.21 0.00 0.00 66.02 65.63 1smg s SER 38 CO 0.27 0.25 2.12 0.71 0.41 0.00 0.00 173.24 177.00 1smg h THR 39 N 3.04 0.68 -0.14 1.44 1.35 -1.93 0.17 112.91 117.51 1smg h THR 39 Ca -0.50 0.00 -0.14 0.00 -0.55 0.00 0.00 66.41 65.22 1smg h THR 39 Cb 1.20 0.89 -0.01 0.00 -1.73 0.00 0.00 68.15 68.50 1smg h THR 39 CO 0.66 0.00 -0.51 0.50 -0.25 0.00 0.00 175.52 175.92 1smg h LYS 40 N 0.00 0.40 0.00 4.72 3.64 -1.97 -2.31 116.57 121.05 1smg h LYS 40 Ca 0.08 -0.23 0.00 0.00 -1.27 0.00 0.00 60.65 59.23 1smg h LYS 40 Cb 0.37 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.21 1smg h LYS 40 CO -0.00 0.81 0.00 0.00 -2.27 0.00 0.00 179.45 177.99 1smg n ALA 41 N -2.49 2.15 -0.16 5.00 0.00 0.52 -3.45 120.51 122.07 1smg n ALA 41 Ca -0.02 -0.05 -0.07 0.00 0.00 0.00 0.00 53.44 53.30 1smg n ALA 41 Cb 0.57 -1.43 0.02 0.00 0.00 0.00 0.00 19.45 18.60 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 0.55 -1.89 0.00 4.07 -0.77 -0.84 115.31 116.43 1smg h LEU 42 Ca 0.00 -0.01 0.41 0.00 0.08 0.00 0.00 57.88 58.36 1smg h LEU 42 Cb 0.53 -0.14 -0.07 0.00 1.08 0.00 0.00 40.66 42.06 1smg h LEU 42 CO 0.00 0.40 1.00 1.23 -1.08 0.00 0.00 178.44 179.99 1smg h GLY 43 N 0.65 0.22 0.97 0.83 0.00 -1.69 0.75 103.07 104.81 1smg h GLY 43 Ca 0.18 -0.03 -0.19 0.00 0.00 0.00 0.00 47.33 47.28 1smg h GLY 43 CO -0.04 -0.05 -0.74 -0.84 0.00 0.00 0.00 176.54 174.87 1smg h THR 44 N 0.04 1.36 0.42 4.70 2.02 -1.38 -3.10 112.91 116.97 1smg h THR 44 Ca 0.70 -2.08 -0.02 0.00 0.77 0.00 0.00 66.41 65.78 1smg h THR 44 Cb 2.67 2.40 0.00 0.00 -1.74 0.00 0.00 68.15 71.48 1smg h THR 44 CO -0.07 0.63 -0.20 0.58 0.37 0.00 0.00 175.52 176.82 1smg h VAL 45 N 0.15 0.59 -0.11 3.16 2.07 0.64 -0.55 116.25 122.20 1smg h VAL 45 Ca -0.08 -0.17 0.02 0.00 0.82 0.00 0.00 66.70 67.28 1smg h VAL 45 Cb 1.41 0.67 -0.03 0.00 -1.52 0.00 0.00 31.29 31.83 1smg h VAL 45 CO 0.15 0.03 -0.24 0.24 0.02 0.00 0.00 177.57 177.77 1smg h MET 46 N -0.66 -0.20 -0.59 1.57 2.86 -1.38 0.40 114.93 116.92 1smg h MET 46 Ca -0.06 0.01 0.17 0.00 -2.06 0.00 0.00 59.70 57.77 1smg h MET 46 Cb 0.48 0.05 -0.02 0.00 0.06 0.00 0.00 31.60 32.17 1smg h MET 46 CO 0.09 -0.14 0.49 0.00 1.06 0.00 0.00 176.91 178.42 1smg h ARG 47 N -0.21 0.00 -0.66 1.72 3.08 -1.56 0.15 114.38 116.90 1smg h ARG 47 Ca 0.02 0.00 -0.07 0.00 0.07 0.00 0.00 59.98 60.00 1smg h ARG 47 Cb 0.27 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.30 1smg h ARG 47 CO -0.22 0.00 0.14 1.98 -1.07 0.00 0.00 179.97 180.80 1smg h MET 48 N 0.00 1.07 0.00 0.04 4.05 0.14 -2.17 114.93 118.06 1smg h MET 48 Ca 0.28 -0.27 0.00 0.00 -0.28 0.00 0.00 59.70 59.43 1smg h MET 48 Cb 1.27 -0.13 0.00 0.00 -0.80 0.00 0.00 31.60 31.94 1smg h MET 48 CO -0.00 0.97 0.00 -0.07 0.23 0.00 0.00 176.91 178.03 1smg h LEU 49 N 0.99 0.00 0.00 3.39 3.38 0.62 -3.46 115.31 120.23 1smg h LEU 49 Ca 0.20 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.17 1smg h LEU 49 Cb 0.39 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.14 1smg h LEU 49 CO 0.01 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.15 1smg n GLY 50 N 0.41 1.80 3.90 0.83 0.00 -0.82 -5.12 105.19 106.19 1smg n GLY 50 Ca 0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.00 3.55 -0.40 1.61 -1.52 -0.97 -4.97 119.66 116.96 1smg s GLN 51 Ca 0.00 -0.17 0.10 0.00 -1.95 0.00 0.00 55.36 53.34 1smg s GLN 51 Cb 0.00 -3.02 0.33 0.00 -0.22 0.00 0.00 33.01 30.11 1smg s GLN 51 CO 0.00 0.60 0.83 0.27 -0.25 0.00 0.00 175.29 176.74 1smg n ASN 52 N 0.69 -0.14 -2.18 5.90 2.04 -1.26 -3.43 115.26 116.89 1smg n ASN 52 Ca -0.08 -3.19 -0.02 0.00 -0.44 0.00 0.00 54.58 50.86 1smg n ASN 52 Cb 0.52 0.12 0.01 0.00 -2.53 0.00 0.00 39.78 37.90 1smg n ASN 52 CO 0.00 0.00 0.00 -0.81 -0.44 0.00 0.00 177.26 176.01 1smg n PRO 53 N 0.39 -0.24 -3.42 -0.53 -0.04 -1.26 -5.04 135.00 124.87 1smg n PRO 53 Ca 0.19 -0.11 -0.37 0.00 -0.04 0.00 0.00 63.50 63.17 1smg n PRO 53 Cb 0.66 -0.08 -0.06 0.00 -0.04 0.00 0.00 33.50 33.99 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 -1.15 4.92 0.46 0.52 -4.23 -1.26 -4.93 115.64 109.96 1smg s THR 54 Ca 0.04 0.88 0.31 0.00 -1.18 0.00 0.00 61.69 61.74 1smg s THR 54 Cb -0.00 -3.75 0.51 0.00 1.34 0.00 0.00 72.50 70.59 1smg s THR 54 CO 0.03 0.45 1.66 0.50 -0.54 0.00 0.00 174.62 176.72 1smg h LYS 55 N 4.24 0.12 -0.10 3.99 3.64 -2.01 0.51 116.57 126.97 1smg h LYS 55 Ca -0.50 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 58.87 1smg h LYS 55 Cb 1.21 -0.03 -0.00 0.00 -0.41 0.00 0.00 32.23 33.00 1smg h LYS 55 CO 0.64 0.08 0.03 0.93 -2.27 0.00 0.00 179.45 178.86 1smg h GLU 56 N 0.12 0.15 -0.96 1.90 4.39 -2.00 -2.30 114.58 115.87 1smg h GLU 56 Ca 0.77 -0.03 0.25 0.00 0.34 0.00 0.00 59.36 60.68 1smg h GLU 56 Cb 2.49 -0.02 -0.06 0.00 -0.10 0.00 0.00 28.75 31.05 1smg h GLU 56 CO -0.31 0.29 0.65 1.49 -1.16 0.00 0.00 179.01 179.98 1smg h GLU 57 N -0.02 0.24 0.20 2.33 4.81 -0.35 -1.03 114.58 120.75 1smg h GLU 57 Ca 0.03 -0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.24 1smg h GLU 57 Cb 0.20 -0.05 0.00 0.00 0.63 0.00 0.00 28.75 29.53 1smg h GLU 57 CO -0.00 0.16 -0.10 -0.07 -0.73 0.00 0.00 179.01 178.27 1smg h LEU 58 N 0.24 -0.23 -1.05 1.64 4.07 -1.22 -1.55 115.31 117.21 1smg h LEU 58 Ca 0.50 -0.29 0.25 0.00 0.08 0.00 0.00 57.88 58.42 1smg h LEU 58 Cb 1.52 0.06 -0.12 0.00 1.08 0.00 0.00 40.66 43.19 1smg h LEU 58 CO -0.14 0.23 0.60 -0.78 -1.08 0.00 0.00 178.44 177.28 1smg h ASP 59 N -0.77 0.64 -0.30 -0.43 1.82 -0.85 0.27 116.42 116.80 1smg h ASP 59 Ca -0.03 0.13 -0.17 0.00 -0.39 0.00 0.00 57.03 56.58 1smg h ASP 59 Cb 0.51 0.04 -0.00 0.00 0.68 0.00 0.00 39.33 40.55 1smg h ASP 59 CO 0.05 0.09 -0.46 0.00 -1.61 0.00 0.00 179.24 177.30 1smg h ALA 60 N 1.73 0.46 0.71 -0.78 0.00 -1.32 -2.48 119.26 117.57 1smg h ALA 60 Ca 0.65 -0.48 -0.03 0.00 0.00 0.00 0.00 54.91 55.05 1smg h ALA 60 Cb 1.29 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 19.00 1smg h ALA 60 CO -0.46 0.61 -0.43 0.82 0.00 0.00 0.00 179.25 179.79 1smg h ILE 61 N 0.61 0.00 -0.94 0.00 2.04 0.55 -0.62 117.51 119.16 1smg h ILE 61 Ca 0.03 0.00 0.20 0.00 1.00 0.00 0.00 64.86 66.09 1smg h ILE 61 Cb 1.06 0.00 -0.08 0.00 -0.74 0.00 0.00 36.82 37.06 1smg h ILE 61 CO 0.11 0.00 0.61 0.40 0.00 0.00 0.00 178.15 179.26 1smg h ILE 62 N -1.06 0.69 -0.24 -0.67 2.04 -1.31 0.44 117.51 117.39 1smg h ILE 62 Ca -0.10 -0.17 -0.09 0.00 1.00 0.00 0.00 64.86 65.50 1smg h ILE 62 Cb 0.85 0.14 -0.01 0.00 -0.74 0.00 0.00 36.82 37.05 1smg h ILE 62 CO 0.10 0.09 -0.25 -0.33 0.00 0.00 0.00 178.15 177.77 1smg h GLU 63 N 0.50 0.46 -0.02 2.37 5.08 -0.93 -1.90 114.58 120.15 1smg h GLU 63 Ca 0.50 -0.17 0.00 0.00 -1.00 0.00 0.00 59.36 58.69 1smg h GLU 63 Cb 1.11 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.33 1smg h GLU 63 CO -0.23 0.68 -0.14 0.39 -1.00 0.00 0.00 179.01 178.70 1smg n GLU 64 N -4.13 1.64 -0.12 2.33 -0.58 0.60 -4.35 120.64 116.03 1smg n GLU 64 Ca -0.00 -1.20 -0.25 0.00 -0.42 0.00 0.00 57.16 55.29 1smg n GLU 64 Cb 0.40 -1.48 -0.10 0.00 -0.57 0.00 0.00 31.44 29.69 1smg n GLU 64 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1smg n VAL 65 N 0.37 1.53 -2.26 2.62 0.31 0.12 -4.67 118.33 116.34 1smg n VAL 65 Ca 0.14 -0.20 -0.33 0.00 -0.01 0.00 0.00 64.34 63.93 1smg n VAL 65 Cb 0.46 -1.99 -0.04 0.00 -0.91 0.00 0.00 33.84 31.36 1smg n VAL 65 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 1smg s ASP 66 N -7.11 5.72 0.13 4.52 2.15 -0.75 -4.71 116.67 116.61 1smg s ASP 66 Ca -0.34 -1.63 0.16 0.00 0.43 0.00 0.00 52.55 51.18 1smg s ASP 66 Cb 0.11 -2.58 0.71 0.00 -0.30 0.00 0.00 42.92 40.86 1smg s ASP 66 CO 0.51 -2.31 1.50 -1.84 -0.17 0.00 0.00 175.17 172.86 1smg n GLU 67 N 8.52 0.08 -0.01 4.34 0.28 -1.26 -1.82 120.64 130.77 1smg n GLU 67 Ca 0.43 0.40 0.11 0.00 -0.16 0.00 0.00 57.16 57.94 1smg n GLU 67 Cb 0.47 -1.68 -0.16 0.00 1.43 0.00 0.00 31.44 31.50 1smg n GLU 67 CO 0.00 0.00 0.00 -0.40 -0.16 0.00 0.00 177.13 176.57 1smg n ASP 68 N -1.84 0.23 -2.84 -1.84 5.68 -1.26 -4.97 116.55 109.71 1smg n ASP 68 Ca 0.02 -0.07 -0.20 0.00 -0.50 0.00 0.00 54.79 54.04 1smg n ASP 68 Cb 0.14 1.89 0.01 0.00 -1.14 0.00 0.00 41.12 42.03 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 1.32 -0.50 0.24 6.12 0.00 -0.75 -4.82 105.19 106.79 1smg n GLY 69 Ca -0.03 0.06 0.13 0.00 0.00 0.00 0.00 46.02 46.18 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 -0.68 0.00 0.00 1.61 4.64 -1.93 -3.46 113.55 113.73 1smg h SER 70 Ca -0.44 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.88 1smg h SER 70 Cb 1.31 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.40 1smg h SER 70 CO 0.51 0.12 0.00 0.61 -0.87 0.00 0.00 176.83 177.20 1smg n GLY 71 N 0.25 1.17 3.35 -0.77 0.00 -1.26 -5.09 105.19 102.84 1smg n GLY 71 Ca 0.01 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.89 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 0.18 2.61 -4.23 -1.26 -4.76 115.64 106.18 1smg s THR 72 Ca 0.00 -0.03 0.04 0.00 -1.18 0.00 0.00 61.69 60.52 1smg s THR 72 Cb 0.00 -0.64 -0.03 0.00 1.34 0.00 0.00 72.50 73.17 1smg s THR 72 CO 0.00 -0.02 0.26 -0.63 -0.54 0.00 0.00 174.62 173.70 1smg s ILE 73 N 0.11 5.06 0.31 2.99 1.01 -1.14 -4.97 121.20 124.58 1smg s ILE 73 Ca -0.01 -0.90 0.03 0.00 0.00 0.00 0.00 60.65 59.77 1smg s ILE 73 Cb -0.03 -3.65 -0.05 0.00 0.01 0.00 0.00 42.46 38.74 1smg s ILE 73 CO 0.01 -0.17 0.10 -0.62 0.00 0.00 0.00 174.94 174.26 1smg s ASP 74 N -3.44 1.90 0.22 3.58 2.15 -1.26 -2.88 116.67 116.94 1smg s ASP 74 Ca 0.34 -1.46 -0.07 0.00 0.43 0.00 0.00 52.55 51.78 1smg s ASP 74 Cb -0.10 0.18 0.35 0.00 -0.30 0.00 0.00 42.92 43.05 1smg s ASP 74 CO 0.27 -0.75 1.74 0.15 -0.17 0.00 0.00 175.17 176.41 1smg h PHE 75 N 2.17 0.46 0.06 -5.34 3.57 -1.99 0.26 116.94 116.13 1smg h PHE 75 Ca -0.38 0.03 0.03 0.00 3.53 0.00 0.00 57.97 61.18 1smg h PHE 75 Cb 1.25 -0.10 -0.05 0.00 2.79 0.00 0.00 35.95 39.84 1smg h PHE 75 CO 0.77 0.10 -0.35 0.93 -2.23 0.00 0.00 178.31 177.52 1smg h GLU 76 N 0.44 -0.53 0.00 1.11 5.08 -1.98 0.83 114.58 119.54 1smg h GLU 76 Ca 0.35 0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.75 1smg h GLU 76 Cb 0.47 0.12 0.00 0.00 0.50 0.00 0.00 28.75 29.84 1smg h GLU 76 CO -0.34 -0.35 0.00 0.39 -1.00 0.00 0.00 179.01 177.71 1smg n GLU 77 N -5.43 0.05 0.22 2.33 1.02 -0.85 -3.59 120.64 114.39 1smg n GLU 77 Ca -0.06 0.24 -0.09 0.00 -0.02 0.00 0.00 57.16 57.22 1smg n GLU 77 Cb 0.35 -1.59 -0.04 0.00 -0.02 0.00 0.00 31.44 30.14 1smg n GLU 77 CO 0.00 0.00 0.00 0.35 1.18 0.00 0.00 177.13 178.66 1smg h PHE 78 N 0.00 -0.56 -1.15 -0.32 3.57 0.20 -2.94 116.94 115.74 1smg h PHE 78 Ca 0.00 -0.01 0.33 0.00 3.53 0.00 0.00 57.97 61.82 1smg h PHE 78 Cb 0.34 0.18 -0.05 0.00 2.79 0.00 0.00 35.95 39.22 1smg h PHE 78 CO 0.00 -0.35 0.89 -0.07 -2.23 0.00 0.00 178.31 176.55 1smg h LEU 79 N -0.86 0.00 0.83 0.59 3.38 -1.55 -1.05 115.31 116.65 1smg h LEU 79 Ca -0.06 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.87 1smg h LEU 79 Cb 0.46 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.22 1smg h LEU 79 CO 0.10 0.00 -0.40 0.58 0.09 0.00 0.00 178.44 178.81 1smg h VAL 80 N 0.00 0.00 -1.00 1.22 2.07 -1.63 -2.65 116.25 114.27 1smg h VAL 80 Ca 0.55 -0.10 0.19 0.00 0.82 0.00 0.00 66.70 68.16 1smg h VAL 80 Cb 2.32 0.00 -0.10 0.00 -1.52 0.00 0.00 31.29 31.98 1smg h VAL 80 CO -0.01 0.00 0.61 0.00 0.02 0.00 0.00 177.57 178.20 1smg h MET 81 N -1.22 0.70 0.00 1.57 -0.00 -1.07 0.11 114.93 115.02 1smg h MET 81 Ca -0.11 -0.04 0.00 0.00 -0.00 0.00 0.00 59.70 59.54 1smg h MET 81 Cb 0.85 -0.16 0.00 0.00 -0.00 0.00 0.00 31.60 32.30 1smg h MET 81 CO 0.19 0.46 0.00 -1.33 -0.00 0.00 0.00 176.91 176.23 1smg n MET 82 N -4.72 0.00 0.10 -0.10 2.00 -1.03 -1.79 117.12 111.58 1smg n MET 82 Ca 0.23 0.41 0.06 0.00 0.00 0.00 0.00 57.70 58.41 1smg n MET 82 Cb 0.59 -1.30 0.35 0.00 0.00 0.00 0.00 33.22 32.86 1smg n MET 82 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 175.97 176.25 1smg n VAL 83 N -1.58 1.31 0.17 2.03 0.31 -1.02 -1.64 118.33 117.91 1smg n VAL 83 Ca 0.00 0.65 0.03 0.00 -0.01 0.00 0.00 64.34 65.01 1smg n VAL 83 Cb 0.00 -1.65 0.40 0.00 -0.91 0.00 0.00 33.84 31.68 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 0.08 0.00 5.55 2.43 0.04 -3.31 114.38 119.17 1smg h ARG 84 Ca 0.00 -0.02 -0.09 0.00 -0.81 0.00 0.00 59.98 59.06 1smg h ARG 84 Cb 0.08 -0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 29.61 1smg h ARG 84 CO 0.00 0.33 -1.35 1.04 -1.51 0.00 0.00 179.97 178.48 1smg n GLN 85 N -4.21 0.90 -0.30 0.20 1.13 -0.65 -4.67 117.38 109.77 1smg n GLN 85 Ca -0.02 0.03 0.11 0.00 -1.94 0.00 0.00 57.00 55.17 1smg n GLN 85 Cb 0.32 -1.12 0.24 0.00 0.11 0.00 0.00 30.24 29.78 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 0.07 0.00 -1.09 -0.00 -1.54 -3.15 114.93 109.22 1smg h MET 86 Ca -0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.56 1smg h MET 86 Cb 1.23 -0.02 0.00 0.00 -0.00 0.00 0.00 31.60 32.82 1smg h MET 86 CO -0.01 0.05 0.00 1.63 -0.00 0.00 0.00 176.91 178.57 1smg n LYS 87 N -5.40 0.00 -3.65 -0.10 4.76 -1.24 -4.98 118.16 107.54 1smg n LYS 87 Ca 0.19 0.00 -0.00 0.00 -2.87 0.00 0.00 58.31 55.63 1smg n LYS 87 Cb 0.63 -0.32 -0.07 0.00 -1.84 0.00 0.00 35.03 33.43 1smg n LYS 87 CO 0.00 0.00 0.00 -1.83 -1.37 0.00 0.00 177.40 174.20 1smg s GLU 88 N 0.00 0.02 -0.29 1.97 -1.05 -1.19 -5.06 118.70 113.10 1smg s GLU 88 Ca 0.00 0.03 0.19 0.00 -0.15 0.00 0.00 54.97 55.04 1smg s GLU 88 Cb 0.00 0.01 0.49 0.00 -0.44 0.00 0.00 34.13 34.19 1smg s GLU 88 CO 0.00 -0.00 1.08 -3.47 0.95 0.00 0.00 175.26 173.82 1smg n ASP 89 N 2.23 2.12 0.00 0.83 -0.08 -1.26 -5.04 116.55 115.35 1smg n ASP 89 Ca -0.13 -2.47 0.00 0.00 -1.51 0.00 0.00 54.79 50.67 1smg n ASP 89 Cb 0.57 -0.47 0.00 0.00 2.34 0.00 0.00 41.12 43.55 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32