#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 -0.37 -4.54 0.00 7.64 -1.26 -4.81 113.62 110.29 1smg n SER 2 Ca 0.00 -0.66 -0.40 0.00 1.01 0.00 0.00 58.87 58.82 1smg n SER 2 Cb 0.00 0.00 -0.05 0.00 -1.01 0.00 0.00 64.21 63.15 1smg n SER 2 CO 0.00 0.00 0.00 1.15 -3.01 0.00 0.00 175.04 173.18 1smg n MET 3 N -1.02 1.12 -0.82 1.43 3.85 -1.26 -4.89 117.12 115.53 1smg n MET 3 Ca 0.00 0.15 -0.33 0.00 -1.00 0.00 0.00 57.70 56.52 1smg n MET 3 Cb 0.00 -3.05 0.11 0.00 -1.05 0.00 0.00 33.22 29.23 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 7.79 0.00 0.25 3.17 -2.24 -1.26 -4.82 114.28 117.17 1smg n THR 4 Ca 0.39 -0.24 0.13 0.00 -2.27 0.00 0.00 64.05 62.06 1smg n THR 4 Cb 0.42 -0.52 0.63 0.00 -2.10 0.00 0.00 70.33 68.76 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 -1.52 0.00 -0.36 3.42 3.32 -2.01 -2.70 116.42 116.57 1smg h ASP 5 Ca -0.44 0.00 0.03 0.00 0.02 0.00 0.00 57.03 56.63 1smg h ASP 5 Cb 1.29 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.83 1smg h ASP 5 CO 0.33 0.13 0.24 0.06 -1.72 0.00 0.00 179.24 178.27 1smg h GLN 6 N 0.00 0.37 0.00 3.56 3.07 -2.00 -0.09 115.11 120.02 1smg h GLN 6 Ca -0.00 -0.02 -0.11 0.00 0.09 0.00 0.00 58.65 58.61 1smg h GLN 6 Cb 0.55 -0.08 -0.02 0.00 0.08 0.00 0.00 27.48 28.01 1smg h GLN 6 CO 0.02 0.25 -0.51 1.96 0.09 0.00 0.00 178.83 180.63 1smg h GLN 7 N 0.38 0.00 -0.30 0.06 4.20 -1.81 -0.36 115.11 117.29 1smg h GLN 7 Ca 0.14 0.00 -0.13 0.00 0.06 0.00 0.00 58.65 58.72 1smg h GLN 7 Cb 0.10 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 27.88 1smg h GLN 7 CO -0.03 0.51 -0.33 0.00 -0.67 0.00 0.00 178.83 178.31 1smg h ALA 8 N 1.49 0.44 0.00 3.87 0.00 -1.11 -2.91 119.26 121.05 1smg h ALA 8 Ca -0.01 -0.42 0.00 0.00 0.00 0.00 0.00 54.91 54.48 1smg h ALA 8 Cb 1.06 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.76 1smg h ALA 8 CO 0.07 0.50 -0.36 1.49 0.00 0.00 0.00 179.25 180.94 1smg h GLU 9 N 0.51 0.00 -0.02 0.00 4.81 -1.41 -3.23 114.58 115.25 1smg h GLU 9 Ca 0.04 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.27 1smg h GLU 9 Cb 0.91 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.29 1smg h GLU 9 CO 0.08 0.00 -0.01 0.00 -0.73 0.00 0.00 179.01 178.35 1smg h ALA 10 N 2.22 0.03 -0.01 2.92 0.00 -0.94 -2.80 119.26 120.67 1smg h ALA 10 Ca 0.00 -0.22 -0.07 0.00 0.00 0.00 0.00 54.91 54.62 1smg h ALA 10 Cb 0.89 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.67 1smg h ALA 10 CO 0.00 -0.25 -0.34 0.00 0.00 0.00 0.00 179.25 178.66 1smg h ARG 11 N -0.37 0.02 -0.80 0.00 3.08 -1.63 -1.53 114.38 113.16 1smg h ARG 11 Ca 0.00 -0.01 -0.02 0.00 0.07 0.00 0.00 59.98 60.03 1smg h ARG 11 Cb 0.44 -0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.45 1smg h ARG 11 CO 0.00 0.36 0.42 0.00 -1.07 0.00 0.00 179.97 179.68 1smg h ALA 12 N 1.64 1.24 0.00 0.04 0.00 -1.54 -2.38 119.26 118.27 1smg h ALA 12 Ca -0.00 -0.13 -0.17 0.00 0.00 0.00 0.00 54.91 54.61 1smg h ALA 12 Cb 0.61 -0.32 -0.03 0.00 0.00 0.00 0.00 17.79 18.05 1smg h ALA 12 CO 0.04 0.60 -0.95 0.35 0.00 0.00 0.00 179.25 179.30 1smg h PHE 13 N 1.12 0.00 -3.20 0.00 3.04 -1.21 -3.44 116.94 113.24 1smg h PHE 13 Ca 0.28 0.00 -0.59 0.00 3.98 0.00 0.00 57.97 61.64 1smg h PHE 13 Cb 0.05 0.00 -0.08 0.00 2.56 0.00 0.00 35.95 38.48 1smg h PHE 13 CO 0.01 0.76 -0.22 -0.51 -2.02 0.00 0.00 178.31 176.33 1smg s LEU 14 N -6.43 4.33 0.51 0.59 1.43 -0.61 -5.08 118.68 113.42 1smg s LEU 14 Ca 0.01 0.77 -0.05 0.00 -1.03 0.00 0.00 54.13 53.83 1smg s LEU 14 Cb 0.09 -2.55 -0.02 0.00 0.03 0.00 0.00 46.19 43.73 1smg s LEU 14 CO 0.79 0.14 0.80 -0.44 0.23 0.00 0.00 176.35 177.88 1smg s SER 15 N 0.01 6.03 0.54 2.29 0.01 -1.26 -4.74 113.70 116.59 1smg s SER 15 Ca 0.22 0.80 0.21 0.00 1.31 0.00 0.00 55.95 58.49 1smg s SER 15 Cb -0.15 -2.02 1.47 0.00 0.21 0.00 0.00 66.02 65.53 1smg s SER 15 CO 0.09 -0.73 2.19 -0.33 0.41 0.00 0.00 173.24 174.87 1smg h GLU 16 N 0.13 0.00 -0.05 12.44 5.08 -1.98 -0.36 114.58 129.85 1smg h GLU 16 Ca -0.46 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 57.85 1smg h GLU 16 Cb 1.22 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.47 1smg h GLU 16 CO 0.61 0.00 -0.16 1.05 -1.00 0.00 0.00 179.01 179.52 1smg h GLU 17 N 0.00 0.08 0.00 2.33 4.11 -2.00 -2.20 114.58 116.90 1smg h GLU 17 Ca -0.00 -0.02 -0.07 0.00 0.07 0.00 0.00 59.36 59.35 1smg h GLU 17 Cb 0.01 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.24 1smg h GLU 17 CO 0.00 0.24 -0.70 0.52 0.07 0.00 0.00 179.01 179.15 1smg h MET 18 N 0.08 0.00 -1.39 1.06 2.86 -1.47 -3.30 114.93 112.76 1smg h MET 18 Ca 0.02 0.00 0.41 0.00 -2.06 0.00 0.00 59.70 58.06 1smg h MET 18 Cb 0.33 0.00 -0.08 0.00 0.06 0.00 0.00 31.60 31.91 1smg h MET 18 CO 0.02 0.29 0.96 0.82 1.06 0.00 0.00 176.91 180.06 1smg h ILE 19 N -1.00 0.26 -0.15 -1.22 2.04 -1.35 0.49 117.51 116.58 1smg h ILE 19 Ca -0.10 -0.03 -0.04 0.00 1.00 0.00 0.00 64.86 65.69 1smg h ILE 19 Cb 0.72 0.17 -0.00 0.00 -0.74 0.00 0.00 36.82 36.96 1smg h ILE 19 CO -0.06 0.02 -0.06 0.00 0.00 0.00 0.00 178.15 178.05 1smg h ALA 20 N 1.40 0.21 -0.93 1.87 0.00 -1.54 -1.24 119.26 119.02 1smg h ALA 20 Ca 0.72 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 55.37 1smg h ALA 20 Cb 2.58 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 20.28 1smg h ALA 20 CO -0.16 -0.01 0.55 0.93 0.00 0.00 0.00 179.25 180.56 1smg h GLU 21 N -0.02 1.27 -0.01 0.00 4.39 -0.14 -1.82 114.58 118.24 1smg h GLU 21 Ca 0.03 -0.12 -0.10 0.00 0.34 0.00 0.00 59.36 59.51 1smg h GLU 21 Cb 0.51 -0.26 -0.01 0.00 -0.10 0.00 0.00 28.75 28.88 1smg h GLU 21 CO 0.02 0.89 -0.48 0.74 -1.16 0.00 0.00 179.01 179.02 1smg h PHE 22 N 1.28 0.03 -0.53 4.33 0.04 -1.24 -2.77 116.94 118.08 1smg h PHE 22 Ca 0.33 -0.01 0.00 0.00 2.80 0.00 0.00 57.97 61.09 1smg h PHE 22 Cb -0.04 -0.01 -0.03 0.00 2.20 0.00 0.00 35.95 38.08 1smg h PHE 22 CO 0.01 0.50 0.33 -0.22 -0.60 0.00 0.00 178.31 178.33 1smg h LYS 23 N 0.02 0.70 0.00 1.51 3.11 -0.34 -0.69 116.57 120.88 1smg h LYS 23 Ca -0.00 -0.05 -0.13 0.00 -2.81 0.00 0.00 60.65 57.65 1smg h LYS 23 Cb 0.86 -0.15 -0.02 0.00 -1.00 0.00 0.00 32.23 31.91 1smg h LYS 23 CO 0.06 0.48 -0.63 0.00 -2.81 0.00 0.00 179.45 176.55 1smg h ALA 24 N 1.65 0.89 0.09 5.00 0.00 -1.35 -2.19 119.26 123.36 1smg h ALA 24 Ca 0.19 -0.57 -0.00 0.00 0.00 0.00 0.00 54.91 54.52 1smg h ALA 24 Cb -0.05 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.64 1smg h ALA 24 CO -0.04 0.79 -0.04 0.00 0.00 0.00 0.00 179.25 179.96 1smg h ALA 25 N 1.37 -0.35 -0.35 0.00 0.00 -1.09 -3.19 119.26 115.65 1smg h ALA 25 Ca -0.01 -0.03 0.10 0.00 0.00 0.00 0.00 54.91 54.98 1smg h ALA 25 Cb 1.16 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.98 1smg h ALA 25 CO 0.08 -0.34 0.51 0.35 0.00 0.00 0.00 179.25 179.85 1smg h PHE 26 N -0.30 0.00 0.46 0.00 3.04 -1.36 -1.42 116.94 117.36 1smg h PHE 26 Ca -0.01 0.00 -0.01 0.00 3.98 0.00 0.00 57.97 61.93 1smg h PHE 26 Cb 0.09 0.00 -0.02 0.00 2.56 0.00 0.00 35.95 38.58 1smg h PHE 26 CO 0.05 0.00 -0.40 -0.44 -2.02 0.00 0.00 178.31 175.50 1smg h ASP 27 N 0.00 -1.07 0.49 0.41 3.32 -1.38 0.18 116.42 118.38 1smg h ASP 27 Ca 0.17 0.08 -0.03 0.00 0.02 0.00 0.00 57.03 57.27 1smg h ASP 27 Cb 1.18 0.35 -0.00 0.00 0.22 0.00 0.00 39.33 41.07 1smg h ASP 27 CO -0.00 -0.56 -0.14 0.00 -1.72 0.00 0.00 179.24 176.82 1smg h MET 28 N -0.86 0.00 0.00 3.56 -0.00 -1.29 -1.72 114.93 114.63 1smg h MET 28 Ca -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.66 1smg h MET 28 Cb 0.74 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.34 1smg h MET 28 CO -0.03 0.14 -0.02 0.74 -0.00 0.00 0.00 176.91 177.73 1smg h PHE 29 N 0.00 0.00 -0.12 -0.10 -1.00 -1.09 -3.23 116.94 111.40 1smg h PHE 29 Ca -0.00 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.78 1smg h PHE 29 Cb 0.42 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.98 1smg h PHE 29 CO 0.00 0.00 0.00 -0.40 -1.61 0.00 0.00 178.31 176.30 1smg n ASP 30 N -2.94 3.05 0.00 2.17 5.75 0.54 -4.58 116.55 120.54 1smg n ASP 30 Ca 0.04 -3.03 0.11 0.00 -0.01 0.00 0.00 54.79 51.91 1smg n ASP 30 Cb 0.51 -0.47 0.64 0.00 -1.03 0.00 0.00 41.12 40.77 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 -0.98 2.28 0.69 2.12 0.00 -0.72 -2.86 120.51 121.04 1smg n ALA 31 Ca 0.18 -0.13 0.09 0.00 0.00 0.00 0.00 53.44 53.58 1smg n ALA 31 Cb 0.75 -1.37 0.40 0.00 0.00 0.00 0.00 19.45 19.23 1smg n ALA 31 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1smg n ASP 32 N -1.10 0.00 0.00 0.00 9.92 -1.26 -4.83 116.55 119.28 1smg n ASP 32 Ca 0.15 0.34 0.00 0.00 -0.53 0.00 0.00 54.79 54.75 1smg n ASP 32 Cb 0.11 -0.43 0.00 0.00 -0.64 0.00 0.00 41.12 40.16 1smg n ASP 32 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1smg n GLY 33 N 0.29 0.57 0.06 0.44 0.00 -1.13 -4.92 105.19 100.50 1smg n GLY 33 Ca 0.06 -0.67 0.10 0.00 0.00 0.00 0.00 46.02 45.50 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 -2.70 -0.77 2.62 -0.02 0.00 -1.26 -4.94 105.19 98.10 1smg n GLY 34 Ca 0.00 -0.58 -0.00 0.00 0.00 0.00 0.00 46.02 45.44 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 1.46 0.21 3.67 -0.02 0.00 -1.26 -4.90 105.19 104.35 1smg n GLY 35 Ca 0.04 -0.01 -0.06 0.00 0.00 0.00 0.00 46.02 46.00 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 -2.01 -0.27 -0.04 1.61 1.47 -1.26 -4.57 116.67 111.59 1smg s ASP 36 Ca 0.00 -0.29 0.01 0.00 1.18 0.00 0.00 52.55 53.46 1smg s ASP 36 Cb 0.00 0.50 0.02 0.00 -0.34 0.00 0.00 42.92 43.10 1smg s ASP 36 CO 0.00 -0.89 -0.05 0.27 0.68 0.00 0.00 175.17 175.17 1smg s ILE 37 N -3.37 0.59 0.27 2.11 -4.36 -0.56 -4.73 121.20 111.15 1smg s ILE 37 Ca 0.09 -0.17 -0.27 0.00 -0.26 0.00 0.00 60.65 60.04 1smg s ILE 37 Cb -0.02 -0.60 -0.15 0.00 1.25 0.00 0.00 42.46 42.94 1smg s ILE 37 CO -0.02 0.23 0.74 -1.20 0.24 0.00 0.00 174.94 174.93 1smg n SER 38 N 3.91 -0.08 0.17 4.36 7.64 -1.26 -3.07 113.62 125.30 1smg n SER 38 Ca -0.24 1.12 0.12 0.00 1.01 0.00 0.00 58.87 60.88 1smg n SER 38 Cb 0.51 -1.12 0.63 0.00 -1.01 0.00 0.00 64.21 63.22 1smg n SER 38 CO 0.00 0.00 0.00 0.71 -3.01 0.00 0.00 175.04 172.74 1smg h THR 39 N 1.42 0.00 -0.62 0.44 1.35 -1.94 -0.69 112.91 112.88 1smg h THR 39 Ca -0.35 -0.03 -0.05 0.00 -0.55 0.00 0.00 66.41 65.44 1smg h THR 39 Cb 1.39 0.57 -0.03 0.00 -1.73 0.00 0.00 68.15 68.36 1smg h THR 39 CO 0.58 0.00 0.20 0.11 -0.25 0.00 0.00 175.52 176.16 1smg h LYS 40 N 0.00 0.93 -0.01 4.72 1.57 -1.96 -1.02 116.57 120.80 1smg h LYS 40 Ca 0.00 -0.17 0.00 0.00 -1.87 0.00 0.00 60.65 58.61 1smg h LYS 40 Cb 0.04 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.20 1smg h LYS 40 CO 0.00 0.79 -0.10 0.00 -0.57 0.00 0.00 179.45 179.57 1smg n ALA 41 N -2.45 2.78 -0.06 3.86 0.00 -0.28 -4.06 120.51 120.30 1smg n ALA 41 Ca 0.05 -0.40 -0.11 0.00 0.00 0.00 0.00 53.44 52.98 1smg n ALA 41 Cb 0.20 -1.19 -0.04 0.00 0.00 0.00 0.00 19.45 18.42 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 1.64 0.28 -2.21 0.00 -0.00 -1.02 -1.43 115.31 112.58 1smg h LEU 42 Ca 0.00 -0.17 0.00 0.00 -0.00 0.00 0.00 57.88 57.71 1smg h LEU 42 Cb 0.46 -0.07 -0.00 0.00 -0.00 0.00 0.00 40.66 41.05 1smg h LEU 42 CO 0.00 0.37 0.27 1.23 -0.00 0.00 0.00 178.44 180.31 1smg h GLY 43 N 0.17 0.00 0.87 0.83 0.00 -1.70 0.36 103.07 103.60 1smg h GLY 43 Ca 0.07 0.00 -0.17 0.00 0.00 0.00 0.00 47.33 47.23 1smg h GLY 43 CO -0.01 0.00 -0.63 -0.84 0.00 0.00 0.00 176.54 175.07 1smg h THR 44 N 0.00 1.39 0.86 4.70 2.02 -1.50 -2.80 112.91 117.58 1smg h THR 44 Ca 0.00 -2.03 -0.04 0.00 0.77 0.00 0.00 66.41 65.12 1smg h THR 44 Cb 0.54 2.45 0.01 0.00 -1.74 0.00 0.00 68.15 69.40 1smg h THR 44 CO -0.00 0.60 -0.41 0.58 0.37 0.00 0.00 175.52 176.66 1smg h VAL 45 N 0.03 0.00 0.00 3.16 2.07 -0.83 -1.86 116.25 118.81 1smg h VAL 45 Ca -0.07 -0.06 0.00 0.00 0.82 0.00 0.00 66.70 67.39 1smg h VAL 45 Cb 1.31 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 31.08 1smg h VAL 45 CO 0.13 0.00 0.26 0.00 0.02 0.00 0.00 177.57 177.97 1smg h MET 46 N -1.21 0.00 -0.16 1.57 -0.00 -1.64 -0.18 114.93 113.32 1smg h MET 46 Ca -0.12 0.00 -0.09 0.00 -0.00 0.00 0.00 59.70 59.49 1smg h MET 46 Cb 0.88 0.00 -0.00 0.00 -0.00 0.00 0.00 31.60 32.48 1smg h MET 46 CO 0.19 0.00 -0.26 -0.09 -0.00 0.00 0.00 176.91 176.76 1smg h ARG 47 N 0.00 0.45 0.00 -0.10 2.43 -1.05 -2.42 114.38 113.70 1smg h ARG 47 Ca 0.00 -0.28 -0.04 0.00 -0.81 0.00 0.00 59.98 58.85 1smg h ARG 47 Cb 0.52 0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 30.09 1smg h ARG 47 CO 0.00 0.87 -0.21 0.00 -1.51 0.00 0.00 179.97 179.12 1smg h MET 48 N 0.08 0.00 0.15 0.20 -0.00 -0.84 -3.32 114.93 111.20 1smg h MET 48 Ca 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 59.70 59.71 1smg h MET 48 Cb 0.84 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.44 1smg h MET 48 CO 0.06 0.21 -0.07 -0.07 -0.00 0.00 0.00 176.91 177.04 1smg h LEU 49 N 0.00 -0.17 0.00 -0.10 3.38 -1.38 -3.48 115.31 113.56 1smg h LEU 49 Ca -0.00 0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1smg h LEU 49 Cb 0.79 0.04 0.00 0.00 0.09 0.00 0.00 40.66 41.58 1smg h LEU 49 CO 0.03 0.01 0.00 0.61 0.09 0.00 0.00 178.44 179.18 1smg n GLY 50 N 0.76 0.00 2.63 0.83 0.00 -0.98 -5.12 105.19 103.32 1smg n GLY 50 Ca -0.02 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.75 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 0.19 -0.58 1.61 -0.21 -0.95 -5.07 119.66 114.64 1smg s GLN 51 Ca 0.00 -0.23 0.04 0.00 0.02 0.00 0.00 55.36 55.20 1smg s GLN 51 Cb 0.00 -1.23 0.15 0.00 1.00 0.00 0.00 33.01 32.94 1smg s GLN 51 CO 0.00 -0.88 0.38 1.21 -2.12 0.00 0.00 175.29 173.88 1smg s ASN 52 N 2.20 4.11 1.03 5.90 2.47 -1.26 -4.43 114.94 124.96 1smg s ASN 52 Ca 0.07 -3.37 -0.10 0.00 0.42 0.00 0.00 52.86 49.88 1smg s ASN 52 Cb -0.16 -1.39 0.14 0.00 -1.45 0.00 0.00 41.25 38.39 1smg s ASN 52 CO -0.25 -0.16 0.77 -0.81 -3.72 0.00 0.00 177.10 172.93 1smg n PRO 53 N 2.59 -1.09 -2.63 0.43 -0.04 -1.26 -5.00 135.00 127.99 1smg n PRO 53 Ca 0.16 -1.19 -0.41 0.00 -0.04 0.00 0.00 63.50 62.01 1smg n PRO 53 Cb 0.36 -0.85 -0.04 0.00 -0.04 0.00 0.00 33.50 32.93 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 -2.63 4.31 0.55 0.52 -4.23 -1.26 -4.88 115.64 108.03 1smg s THR 54 Ca 0.45 1.88 0.40 0.00 -1.18 0.00 0.00 61.69 63.23 1smg s THR 54 Cb -0.02 -4.20 0.60 0.00 1.34 0.00 0.00 72.50 70.22 1smg s THR 54 CO 0.32 0.27 1.73 0.50 -0.54 0.00 0.00 174.62 176.89 1smg h LYS 55 N 5.70 0.00 0.75 3.99 3.11 -1.99 0.59 116.57 128.73 1smg h LYS 55 Ca -0.43 0.00 -0.04 0.00 -2.81 0.00 0.00 60.65 57.37 1smg h LYS 55 Cb 1.21 0.00 0.01 0.00 -1.00 0.00 0.00 32.23 32.45 1smg h LYS 55 CO 0.73 0.00 -0.36 0.93 -2.81 0.00 0.00 179.45 177.94 1smg h GLU 56 N 0.00 -0.97 0.00 1.90 4.39 -2.02 -2.30 114.58 115.58 1smg h GLU 56 Ca 0.66 0.07 -0.02 0.00 0.34 0.00 0.00 59.36 60.40 1smg h GLU 56 Cb 2.69 0.22 -0.00 0.00 -0.10 0.00 0.00 28.75 31.55 1smg h GLU 56 CO -0.01 -0.64 -0.12 0.93 -1.16 0.00 0.00 179.01 178.02 1smg h GLU 57 N -1.04 0.00 0.19 2.33 5.08 -1.31 -2.92 114.58 116.92 1smg h GLU 57 Ca -0.10 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.25 1smg h GLU 57 Cb 0.78 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.03 1smg h GLU 57 CO 0.17 0.12 -0.09 1.25 -1.00 0.00 0.00 179.01 179.45 1smg h LEU 58 N 0.00 -0.22 -0.53 1.33 5.85 -0.75 -1.13 115.31 119.86 1smg h LEU 58 Ca -0.00 -0.07 0.09 0.00 0.84 0.00 0.00 57.88 58.74 1smg h LEU 58 Cb 0.36 0.06 -0.07 0.00 0.37 0.00 0.00 40.66 41.38 1smg h LEU 58 CO 0.02 -0.07 0.12 -0.78 -0.34 0.00 0.00 178.44 177.38 1smg h ASP 59 N -0.35 0.04 0.08 1.25 1.82 -1.23 0.25 116.42 118.27 1smg h ASP 59 Ca -0.03 0.09 -0.02 0.00 -0.39 0.00 0.00 57.03 56.69 1smg h ASP 59 Cb 0.27 0.11 -0.00 0.00 0.68 0.00 0.00 39.33 40.40 1smg h ASP 59 CO 0.04 0.04 -0.07 0.00 -1.61 0.00 0.00 179.24 177.65 1smg h ALA 60 N 1.40 1.81 0.54 -0.78 0.00 -1.51 -2.30 119.26 118.43 1smg h ALA 60 Ca 0.27 -0.07 -0.03 0.00 0.00 0.00 0.00 54.91 55.08 1smg h ALA 60 Cb 0.36 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.14 1smg h ALA 60 CO -0.33 0.09 -0.26 0.82 0.00 0.00 0.00 179.25 179.57 1smg h ILE 61 N 0.00 0.12 -0.92 0.00 2.04 0.75 -1.06 117.51 118.44 1smg h ILE 61 Ca -0.00 -0.47 0.22 0.00 1.00 0.00 0.00 64.86 65.61 1smg h ILE 61 Cb 0.13 0.18 -0.12 0.00 -0.74 0.00 0.00 36.82 36.27 1smg h ILE 61 CO 0.01 0.02 0.45 0.40 0.00 0.00 0.00 178.15 179.03 1smg h ILE 62 N -1.14 0.53 -0.42 -0.67 2.04 -1.08 0.38 117.51 117.15 1smg h ILE 62 Ca -0.07 -0.17 -0.10 0.00 1.00 0.00 0.00 64.86 65.52 1smg h ILE 62 Cb 0.60 0.00 -0.02 0.00 -0.74 0.00 0.00 36.82 36.66 1smg h ILE 62 CO 0.12 0.09 -0.16 -0.08 0.00 0.00 0.00 178.15 178.12 1smg h GLU 63 N 0.48 0.79 0.00 2.37 4.22 -1.37 -1.01 114.58 120.06 1smg h GLU 63 Ca 0.57 -0.29 0.00 0.00 0.08 0.00 0.00 59.36 59.72 1smg h GLU 63 Cb 1.04 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.24 1smg h GLU 63 CO -0.49 0.90 0.00 0.39 -2.18 0.00 0.00 179.01 177.63 1smg n GLU 64 N -4.14 0.03 -0.07 1.92 1.02 0.99 -3.29 120.64 117.11 1smg n GLU 64 Ca 0.01 0.02 -0.10 0.00 -0.02 0.00 0.00 57.16 57.07 1smg n GLU 64 Cb 0.40 -1.50 -0.15 0.00 -0.02 0.00 0.00 31.44 30.17 1smg n GLU 64 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1smg n VAL 65 N -1.49 1.50 -1.49 2.62 0.31 0.78 -4.37 118.33 116.19 1smg n VAL 65 Ca 0.07 -0.82 -0.29 0.00 -0.01 0.00 0.00 64.34 63.29 1smg n VAL 65 Cb 0.32 -0.77 -0.06 0.00 -0.91 0.00 0.00 33.84 32.41 1smg n VAL 65 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1smg n ASP 66 N -2.91 6.99 0.17 4.52 -0.08 -0.44 -4.56 116.55 120.23 1smg n ASP 66 Ca -0.27 -2.93 0.13 0.00 -1.51 0.00 0.00 54.79 50.21 1smg n ASP 66 Cb 1.11 -1.36 0.60 0.00 2.34 0.00 0.00 41.12 43.81 1smg n ASP 66 CO 0.00 0.00 0.00 -0.33 0.12 0.00 0.00 177.20 176.99 1smg h GLU 67 N 3.74 0.00 0.00 -0.67 4.39 -1.76 -1.82 114.58 118.47 1smg h GLU 67 Ca 0.51 0.00 -0.23 0.00 0.34 0.00 0.00 59.36 59.98 1smg h GLU 67 Cb 0.71 0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 29.33 1smg h GLU 67 CO 1.04 0.00 -1.30 -0.44 -1.16 0.00 0.00 179.01 177.15 1smg h ASP 68 N 0.00 0.00 0.00 1.42 3.32 -1.95 -3.46 116.42 115.74 1smg h ASP 68 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1smg h ASP 68 Cb 0.21 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.76 1smg h ASP 68 CO 0.00 0.91 0.00 0.61 -1.72 0.00 0.00 179.24 179.04 1smg n GLY 69 N 1.43 0.62 0.00 2.75 0.00 -0.68 -4.66 105.19 104.65 1smg n GLY 69 Ca -0.08 -0.30 0.14 0.00 0.00 0.00 0.00 46.02 45.78 1smg n GLY 69 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1smg n SER 70 N 0.55 0.00 -1.25 1.61 3.41 -1.26 -4.84 113.62 111.85 1smg n SER 70 Ca 0.00 -0.86 -0.16 0.00 -0.26 0.00 0.00 58.87 57.59 1smg n SER 70 Cb 0.00 -0.01 -0.07 0.00 -0.26 0.00 0.00 64.21 63.87 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 0.76 1.53 3.09 5.00 0.00 -1.26 -4.92 105.19 109.39 1smg n GLY 71 Ca 0.21 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.12 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 -2.35 0.09 -0.10 2.61 -4.23 -1.26 -4.54 115.64 105.86 1smg s THR 72 Ca 0.00 -0.76 -0.01 0.00 -1.18 0.00 0.00 61.69 59.74 1smg s THR 72 Cb 0.00 -0.45 -0.03 0.00 1.34 0.00 0.00 72.50 73.36 1smg s THR 72 CO 0.00 -0.42 -0.03 -0.63 -0.54 0.00 0.00 174.62 173.00 1smg s ILE 73 N -1.50 4.01 0.49 2.99 -1.09 -1.17 -4.89 121.20 120.04 1smg s ILE 73 Ca -0.14 -0.35 0.01 0.00 -2.23 0.00 0.00 60.65 57.93 1smg s ILE 73 Cb -0.07 -2.69 -0.00 0.00 -1.58 0.00 0.00 42.46 38.12 1smg s ILE 73 CO 0.01 0.58 0.02 -0.90 -1.23 0.00 0.00 174.94 173.42 1smg n ASP 74 N 2.48 3.07 -0.14 3.58 5.75 -1.26 -1.50 116.55 128.54 1smg n ASP 74 Ca -0.18 -3.21 -0.03 0.00 -0.01 0.00 0.00 54.79 51.36 1smg n ASP 74 Cb 0.53 0.46 0.05 0.00 -1.03 0.00 0.00 41.12 41.13 1smg n ASP 74 CO 0.00 0.00 0.00 0.15 -0.11 0.00 0.00 177.20 177.24 1smg h PHE 75 N 1.32 0.08 0.05 2.11 3.57 -1.98 0.41 116.94 122.50 1smg h PHE 75 Ca -0.40 0.03 0.02 0.00 3.53 0.00 0.00 57.97 61.15 1smg h PHE 75 Cb 1.26 0.03 -0.04 0.00 2.79 0.00 0.00 35.95 40.00 1smg h PHE 75 CO 0.00 -0.04 -0.22 0.93 -2.23 0.00 0.00 178.31 176.75 1smg h GLU 76 N 0.18 -0.36 0.00 1.11 4.39 -1.96 0.11 114.58 118.05 1smg h GLU 76 Ca 0.23 0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.95 1smg h GLU 76 Cb 0.31 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 29.04 1smg h GLU 76 CO -0.32 -0.24 0.00 0.39 -1.16 0.00 0.00 179.01 177.67 1smg n GLU 77 N -5.35 0.13 0.26 2.33 1.02 -0.87 -3.23 120.64 114.94 1smg n GLU 77 Ca -0.06 0.39 -0.11 0.00 -0.02 0.00 0.00 57.16 57.37 1smg n GLU 77 Cb 0.26 -1.76 -0.05 0.00 -0.02 0.00 0.00 31.44 29.87 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 -0.66 -0.49 -0.32 3.57 0.25 -2.70 116.94 116.60 1smg h PHE 78 Ca 0.00 -0.02 0.14 0.00 3.53 0.00 0.00 57.97 61.63 1smg h PHE 78 Cb 0.29 0.22 -0.02 0.00 2.79 0.00 0.00 35.95 39.23 1smg h PHE 78 CO 0.00 -0.41 0.71 -0.07 -2.23 0.00 0.00 178.31 176.31 1smg h LEU 79 N -1.01 0.00 0.15 0.59 3.38 -1.45 0.12 115.31 117.09 1smg h LEU 79 Ca -0.07 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.89 1smg h LEU 79 Cb 0.54 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.30 1smg h LEU 79 CO 0.12 0.00 -0.07 0.58 0.09 0.00 0.00 178.44 179.16 1smg h VAL 80 N 0.00 1.00 -0.92 1.22 2.07 -1.55 -2.95 116.25 115.10 1smg h VAL 80 Ca 0.23 -0.83 0.22 0.00 0.82 0.00 0.00 66.70 67.15 1smg h VAL 80 Cb 1.65 1.49 -0.06 0.00 -1.52 0.00 0.00 31.29 32.84 1smg h VAL 80 CO -0.00 0.19 0.62 -0.03 0.02 0.00 0.00 177.57 178.36 1smg h MET 81 N -0.61 0.32 0.00 1.57 1.85 -0.57 0.24 114.93 117.73 1smg h MET 81 Ca -0.02 -0.02 0.00 0.00 -0.61 0.00 0.00 59.70 59.05 1smg h MET 81 Cb 0.46 -0.07 0.00 0.00 0.43 0.00 0.00 31.60 32.42 1smg h MET 81 CO 0.03 0.21 0.00 -1.33 -0.40 0.00 0.00 176.91 175.43 1smg n MET 82 N -4.48 0.00 0.00 0.39 2.00 -1.13 -2.94 117.12 110.96 1smg n MET 82 Ca 0.20 0.30 0.01 0.00 0.00 0.00 0.00 57.70 58.21 1smg n MET 82 Cb 0.77 -1.20 0.07 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 -1.39 1.48 0.28 2.03 0.31 -1.13 -2.14 118.33 117.77 1smg n VAL 83 Ca 0.00 0.37 -0.16 0.00 -0.01 0.00 0.00 64.34 64.54 1smg n VAL 83 Cb 0.00 -1.32 -0.08 0.00 -0.91 0.00 0.00 33.84 31.53 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 -0.66 -0.01 5.55 9.65 -0.40 -2.26 114.38 126.25 1smg h ARG 84 Ca 0.00 0.04 0.00 0.00 -1.10 0.00 0.00 59.98 58.92 1smg h ARG 84 Cb 0.04 0.15 0.00 0.00 -1.39 0.00 0.00 29.97 28.77 1smg h ARG 84 CO 0.00 -0.40 -0.61 0.00 2.80 0.00 0.00 179.97 181.75 1smg n GLN 85 N -5.36 0.68 -0.35 0.20 10.64 -1.14 -4.00 117.38 118.06 1smg n GLN 85 Ca -0.12 -0.54 0.10 0.00 -1.83 0.00 0.00 57.00 54.61 1smg n GLN 85 Cb 0.30 -1.49 0.28 0.00 -0.86 0.00 0.00 30.24 28.47 1smg n GLN 85 CO 0.00 0.00 0.00 -1.33 -1.83 0.00 0.00 177.06 173.90 1smg n MET 86 N -0.69 2.58 -0.04 2.61 2.81 -0.91 -4.32 117.12 119.16 1smg n MET 86 Ca 0.08 -2.31 -0.13 0.00 -1.81 0.00 0.00 57.70 53.52 1smg n MET 86 Cb 0.40 -1.53 -0.09 0.00 -0.71 0.00 0.00 33.22 31.29 1smg n MET 86 CO 0.00 0.00 0.00 -0.22 1.51 0.00 0.00 175.97 177.26 1smg h LYS 87 N 3.70 0.22 0.00 0.03 3.64 -1.54 -3.47 116.57 119.15 1smg h LYS 87 Ca 0.00 -0.13 0.00 0.00 -1.27 0.00 0.00 60.65 59.25 1smg h LYS 87 Cb 0.90 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.74 1smg h LYS 87 CO 0.02 0.71 0.00 -1.91 -2.27 0.00 0.00 179.45 176.00 1smg n GLU 88 N -4.63 0.00 -3.08 1.90 2.13 -1.26 -5.07 120.64 110.63 1smg n GLU 88 Ca -0.08 0.00 -0.28 0.00 0.66 0.00 0.00 57.16 57.47 1smg n GLU 88 Cb 0.36 0.00 -0.05 0.00 0.27 0.00 0.00 31.44 32.02 1smg n GLU 88 CO 0.00 0.00 0.00 -0.25 -0.41 0.00 0.00 177.13 176.47 1smg n ASP 89 N 0.00 4.43 0.00 4.31 8.00 -1.26 -5.06 116.55 126.97 1smg n ASP 89 Ca 0.00 -3.61 0.16 0.00 0.71 0.00 0.00 54.79 52.05 1smg n ASP 89 Cb 0.00 -0.64 0.93 0.00 -0.02 0.00 0.00 41.12 41.39 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81