#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 2.51 -4.38 0.00 2.88 -1.26 -4.87 113.62 108.50 1smg n SER 2 Ca 0.00 1.07 -0.46 0.00 -1.33 0.00 0.00 58.87 58.15 1smg n SER 2 Cb 0.00 -1.25 -0.02 0.00 -0.75 0.00 0.00 64.21 62.19 1smg n SER 2 CO 0.00 0.00 0.00 -0.32 -1.23 0.00 0.00 175.04 173.49 1smg s MET 3 N 2.38 3.66 0.63 -1.46 0.00 -1.26 -5.03 119.30 118.21 1smg s MET 3 Ca 0.90 -2.25 -0.12 0.00 0.00 0.00 0.00 55.69 54.22 1smg s MET 3 Cb -0.90 -4.64 -0.03 0.00 0.00 0.00 0.00 34.83 29.26 1smg s MET 3 CO 0.53 -1.49 1.04 0.95 0.00 0.00 0.00 175.02 176.05 1smg s THR 4 N 1.07 4.34 0.25 10.11 -4.23 -1.26 -4.89 115.64 121.03 1smg s THR 4 Ca 0.25 0.85 0.30 0.00 -1.18 0.00 0.00 61.69 61.91 1smg s THR 4 Cb -0.08 -3.62 0.30 0.00 1.34 0.00 0.00 72.50 70.44 1smg s THR 4 CO -0.09 -0.90 1.91 0.44 -0.54 0.00 0.00 174.62 175.45 1smg h ASP 5 N -0.18 0.00 -0.71 3.99 3.32 -1.99 -1.41 116.42 119.44 1smg h ASP 5 Ca -0.45 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 56.59 1smg h ASP 5 Cb 1.20 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.72 1smg h ASP 5 CO 0.60 0.00 0.37 1.56 -1.72 0.00 0.00 179.24 180.05 1smg h GLN 6 N 0.00 1.00 0.00 3.56 4.20 -2.00 -1.85 115.11 120.01 1smg h GLN 6 Ca 0.00 -0.13 -0.02 0.00 0.06 0.00 0.00 58.65 58.56 1smg h GLN 6 Cb 0.15 -0.19 -0.00 0.00 0.30 0.00 0.00 27.48 27.73 1smg h GLN 6 CO 0.00 0.76 -0.12 1.96 -0.67 0.00 0.00 178.83 180.76 1smg h GLN 7 N 0.98 0.00 -0.14 1.46 1.08 -1.59 -2.74 115.11 114.15 1smg h GLN 7 Ca 0.25 0.00 -0.11 0.00 -1.45 0.00 0.00 58.65 57.34 1smg h GLN 7 Cb 0.06 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.48 1smg h GLN 7 CO -0.04 0.12 -0.38 0.00 -0.95 0.00 0.00 178.83 177.58 1smg h ALA 8 N 1.88 1.10 0.01 3.87 0.00 -1.28 -0.53 119.26 124.31 1smg h ALA 8 Ca -0.00 -0.40 -0.15 0.00 0.00 0.00 0.00 54.91 54.36 1smg h ALA 8 Cb 1.00 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.67 1smg h ALA 8 CO 0.02 0.58 -0.82 0.93 0.00 0.00 0.00 179.25 179.95 1smg h GLU 9 N 0.26 0.01 0.87 0.00 5.08 -1.44 -2.95 114.58 116.42 1smg h GLU 9 Ca 0.03 -0.02 -0.04 0.00 -1.00 0.00 0.00 59.36 58.33 1smg h GLU 9 Cb 0.78 0.01 0.01 0.00 0.50 0.00 0.00 28.75 30.05 1smg h GLU 9 CO 0.06 1.01 -0.42 0.00 -1.00 0.00 0.00 179.01 178.66 1smg h ALA 10 N -0.30 -1.20 -0.01 3.43 0.00 -1.55 -1.52 119.26 118.11 1smg h ALA 10 Ca -0.22 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 54.44 1smg h ALA 10 Cb 1.22 0.45 -0.00 0.00 0.00 0.00 0.00 17.79 19.46 1smg h ALA 10 CO -0.12 -1.12 0.04 -0.09 0.00 0.00 0.00 179.25 177.96 1smg h ARG 11 N -1.27 0.00 -0.02 0.00 2.43 -1.30 0.13 114.38 114.36 1smg h ARG 11 Ca -0.12 0.00 -0.18 0.00 -0.81 0.00 0.00 59.98 58.87 1smg h ARG 11 Cb 0.89 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.43 1smg h ARG 11 CO 0.20 0.00 -0.80 0.00 -1.51 0.00 0.00 179.97 177.85 1smg h ALA 12 N 1.92 0.60 0.00 2.80 0.00 -1.24 -3.16 119.26 120.18 1smg h ALA 12 Ca 0.01 -0.67 -0.01 0.00 0.00 0.00 0.00 54.91 54.23 1smg h ALA 12 Cb 0.10 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.81 1smg h ALA 12 CO -0.00 0.86 -0.86 0.35 0.00 0.00 0.00 179.25 179.60 1smg h PHE 13 N 0.14 0.00 -3.08 0.00 3.57 -0.02 -3.46 116.94 114.09 1smg h PHE 13 Ca -0.03 0.00 -0.60 0.00 3.53 0.00 0.00 57.97 60.87 1smg h PHE 13 Cb 1.40 0.00 -0.05 0.00 2.79 0.00 0.00 35.95 40.09 1smg h PHE 13 CO 0.03 0.05 -0.20 -0.51 -2.23 0.00 0.00 178.31 175.45 1smg s LEU 14 N -5.56 4.42 0.54 0.59 1.43 -0.37 -5.09 118.68 114.64 1smg s LEU 14 Ca 0.01 0.92 0.08 0.00 -1.03 0.00 0.00 54.13 54.11 1smg s LEU 14 Cb 0.09 -2.78 0.06 0.00 0.03 0.00 0.00 46.19 43.59 1smg s LEU 14 CO 0.77 0.25 0.74 -0.94 0.23 0.00 0.00 176.35 177.40 1smg s SER 15 N -1.37 5.23 0.21 2.29 1.04 -1.26 -4.84 113.70 115.00 1smg s SER 15 Ca 0.28 -0.64 -0.10 0.00 0.48 0.00 0.00 55.95 55.97 1smg s SER 15 Cb -0.16 -0.07 0.16 0.00 0.10 0.00 0.00 66.02 66.05 1smg s SER 15 CO 0.15 -1.19 1.87 -0.08 0.98 0.00 0.00 173.24 174.97 1smg h GLU 16 N 0.27 1.04 0.00 4.02 4.81 -1.98 -1.48 114.58 121.25 1smg h GLU 16 Ca -0.34 -0.08 -0.08 0.00 -0.13 0.00 0.00 59.36 58.73 1smg h GLU 16 Cb 1.28 -0.22 -0.01 0.00 0.63 0.00 0.00 28.75 30.43 1smg h GLU 16 CO 0.42 0.71 -0.39 1.49 -0.73 0.00 0.00 179.01 180.52 1smg h GLU 17 N 1.05 0.00 0.38 1.92 4.22 -1.99 -2.56 114.58 117.60 1smg h GLU 17 Ca 0.28 0.00 -0.02 0.00 0.08 0.00 0.00 59.36 59.70 1smg h GLU 17 Cb -0.08 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.18 1smg h GLU 17 CO -0.06 0.39 -0.18 0.52 -2.18 0.00 0.00 179.01 177.50 1smg h MET 18 N 0.00 -0.50 -0.18 1.92 2.86 -1.68 -3.01 114.93 114.35 1smg h MET 18 Ca -0.00 0.03 0.05 0.00 -2.06 0.00 0.00 59.70 57.72 1smg h MET 18 Cb 0.74 0.11 -0.01 0.00 0.06 0.00 0.00 31.60 32.50 1smg h MET 18 CO 0.05 -0.33 0.40 0.82 1.06 0.00 0.00 176.91 178.90 1smg h ILE 19 N -0.94 0.17 -0.36 -1.22 2.04 -1.36 0.13 117.51 115.96 1smg h ILE 19 Ca -0.05 0.00 -0.10 0.00 1.00 0.00 0.00 64.86 65.71 1smg h ILE 19 Cb 0.40 0.65 -0.01 0.00 -0.74 0.00 0.00 36.82 37.11 1smg h ILE 19 CO 0.09 0.00 -0.15 0.00 0.00 0.00 0.00 178.15 178.08 1smg h ALA 20 N 1.38 0.51 -0.07 1.87 0.00 -1.33 -1.54 119.26 120.08 1smg h ALA 20 Ca 0.09 -0.34 -0.05 0.00 0.00 0.00 0.00 54.91 54.61 1smg h ALA 20 Cb 0.88 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.54 1smg h ALA 20 CO -0.00 0.42 -0.15 0.93 0.00 0.00 0.00 179.25 180.45 1smg h GLU 21 N 0.54 0.22 -0.15 0.00 5.08 -0.64 -3.03 114.58 116.61 1smg h GLU 21 Ca 0.08 -0.15 0.04 0.00 -1.00 0.00 0.00 59.36 58.34 1smg h GLU 21 Cb 0.69 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.95 1smg h GLU 21 CO 0.05 0.74 0.11 0.74 -1.00 0.00 0.00 179.01 179.65 1smg h PHE 22 N -0.26 0.00 -0.25 4.33 0.04 -1.46 -0.31 116.94 119.04 1smg h PHE 22 Ca 0.00 0.00 -0.03 0.00 2.80 0.00 0.00 57.97 60.74 1smg h PHE 22 Cb 0.74 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.87 1smg h PHE 22 CO 0.12 0.00 0.03 -0.22 -0.60 0.00 0.00 178.31 177.64 1smg h LYS 23 N 0.00 0.36 -1.00 1.51 1.63 -1.15 -2.13 116.57 115.79 1smg h LYS 23 Ca 0.07 -0.05 0.01 0.00 -0.85 0.00 0.00 60.65 59.83 1smg h LYS 23 Cb 0.29 -0.06 -0.05 0.00 -0.60 0.00 0.00 32.23 31.80 1smg h LYS 23 CO -0.00 0.36 0.66 0.00 -3.45 0.00 0.00 179.45 177.03 1smg h ALA 24 N 1.69 1.27 -0.34 5.00 0.00 -1.07 -2.40 119.26 123.40 1smg h ALA 24 Ca 0.08 -0.07 -0.06 0.00 0.00 0.00 0.00 54.91 54.87 1smg h ALA 24 Cb 0.19 -0.40 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 1smg h ALA 24 CO 0.00 0.65 -0.00 0.00 0.00 0.00 0.00 179.25 179.90 1smg h ALA 25 N 1.37 0.46 0.14 0.00 0.00 -1.46 -2.71 119.26 117.07 1smg h ALA 25 Ca 0.37 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 55.04 1smg h ALA 25 Cb -0.14 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.49 1smg h ALA 25 CO -0.08 0.23 -0.37 0.35 0.00 0.00 0.00 179.25 179.37 1smg h PHE 26 N 0.42 -1.07 -1.04 0.00 3.57 -1.23 0.41 116.94 117.99 1smg h PHE 26 Ca 0.10 0.02 0.29 0.00 3.53 0.00 0.00 57.97 61.91 1smg h PHE 26 Cb 0.45 0.45 -0.06 0.00 2.79 0.00 0.00 35.95 39.58 1smg h PHE 26 CO 0.04 -0.44 0.72 -0.44 -2.23 0.00 0.00 178.31 175.97 1smg h ASP 27 N -0.57 0.15 0.49 0.41 3.32 -1.50 0.16 116.42 118.88 1smg h ASP 27 Ca -0.01 0.03 -0.02 0.00 0.02 0.00 0.00 57.03 57.04 1smg h ASP 27 Cb 0.56 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.11 1smg h ASP 27 CO -0.17 0.04 -0.24 0.24 -1.72 0.00 0.00 179.24 177.39 1smg h MET 28 N 0.14 -0.64 -0.12 3.56 2.86 -0.60 -2.25 114.93 117.88 1smg h MET 28 Ca 0.53 0.04 0.00 0.00 -2.06 0.00 0.00 59.70 58.21 1smg h MET 28 Cb 1.82 0.14 0.00 0.00 0.06 0.00 0.00 31.60 33.62 1smg h MET 28 CO -0.10 -0.38 0.00 1.19 1.06 0.00 0.00 176.91 178.68 1smg n PHE 29 N -5.34 0.16 -2.32 -0.22 3.72 -0.28 -3.86 117.46 109.33 1smg n PHE 29 Ca -0.12 -0.08 -0.29 0.00 -0.05 0.00 0.00 57.45 56.92 1smg n PHE 29 Cb 0.29 0.00 0.01 0.00 -0.94 0.00 0.00 39.48 38.84 1smg n PHE 29 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 1smg n ASP 30 N -0.16 5.19 0.00 4.37 2.03 0.42 -4.52 116.55 123.87 1smg n ASP 30 Ca 0.06 -3.74 0.13 0.00 0.52 0.00 0.00 54.79 51.76 1smg n ASP 30 Cb 0.12 -0.54 0.65 0.00 -0.72 0.00 0.00 41.12 40.62 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1smg n ALA 31 N -0.53 2.31 0.12 -1.67 0.00 -1.24 -3.15 120.51 116.35 1smg n ALA 31 Ca 0.42 -0.12 -0.03 0.00 0.00 0.00 0.00 53.44 53.72 1smg n ALA 31 Cb 0.64 -1.44 0.12 0.00 0.00 0.00 0.00 19.45 18.77 1smg n ALA 31 CO 0.00 0.00 0.00 0.38 0.00 0.00 0.00 177.50 177.88 1smg h ASP 32 N 0.00 0.05 0.00 0.00 2.03 -1.92 -3.47 116.42 113.11 1smg h ASP 32 Ca 0.00 -0.03 0.00 0.00 -0.73 0.00 0.00 57.03 56.27 1smg h ASP 32 Cb 0.34 -0.02 0.00 0.00 -0.83 0.00 0.00 39.33 38.82 1smg h ASP 32 CO 0.00 0.71 0.00 0.61 -1.03 0.00 0.00 179.24 179.53 1smg n GLY 33 N 0.41 0.84 0.06 7.15 0.00 -1.19 -4.96 105.19 107.50 1smg n GLY 33 Ca -0.01 -0.63 -0.02 0.00 0.00 0.00 0.00 46.02 45.36 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 -1.19 -0.91 0.00 -0.02 0.00 -1.26 -4.99 105.19 96.81 1smg n GLY 34 Ca 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 46.02 45.65 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 1.68 1.06 3.49 -0.02 0.00 -1.26 -5.07 105.19 105.06 1smg n GLY 35 Ca -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.68 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 -2.00 -0.61 0.16 1.61 -4.77 -1.26 -4.33 116.67 105.48 1smg s ASP 36 Ca 0.00 1.16 0.05 0.00 -3.30 0.00 0.00 52.55 50.45 1smg s ASP 36 Cb 0.00 1.17 -0.04 0.00 -1.09 0.00 0.00 42.92 42.96 1smg s ASP 36 CO 0.00 -0.22 0.16 -0.51 0.70 0.00 0.00 175.17 175.30 1smg s ILE 37 N 0.25 4.59 0.33 2.11 -1.16 -1.07 -4.86 121.20 121.39 1smg s ILE 37 Ca -0.00 -1.04 -0.29 0.00 -0.51 0.00 0.00 60.65 58.81 1smg s ILE 37 Cb -0.04 -3.35 -0.11 0.00 0.61 0.00 0.00 42.46 39.57 1smg s ILE 37 CO 0.01 -0.11 1.42 -0.44 -2.81 0.00 0.00 174.94 173.01 1smg s SER 38 N -3.13 6.56 0.60 4.50 0.01 -1.26 -2.45 113.70 118.52 1smg s SER 38 Ca 0.31 2.84 0.37 0.00 1.31 0.00 0.00 55.95 60.78 1smg s SER 38 Cb -0.10 -2.65 1.86 0.00 0.21 0.00 0.00 66.02 65.34 1smg s SER 38 CO 0.24 -0.72 2.18 0.71 0.41 0.00 0.00 173.24 176.06 1smg h THR 39 N 3.14 0.12 0.00 1.44 1.35 -1.92 -1.24 112.91 115.81 1smg h THR 39 Ca -0.49 -0.29 -0.03 0.00 -0.55 0.00 0.00 66.41 65.05 1smg h THR 39 Cb 1.23 1.25 -0.00 0.00 -1.73 0.00 0.00 68.15 68.89 1smg h THR 39 CO 0.69 0.02 -0.17 0.07 -0.25 0.00 0.00 175.52 175.88 1smg h LYS 40 N 0.00 0.00 0.00 4.72 2.10 -1.92 -2.62 116.57 118.86 1smg h LYS 40 Ca -0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1smg h LYS 40 Cb 0.25 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.58 1smg h LYS 40 CO 0.00 0.17 -0.18 0.00 -2.00 0.00 0.00 179.45 177.44 1smg n ALA 41 N -2.18 2.57 -0.01 0.07 0.00 -0.47 -3.90 120.51 116.59 1smg n ALA 41 Ca 0.01 -0.13 -0.09 0.00 0.00 0.00 0.00 53.44 53.23 1smg n ALA 41 Cb 0.44 -1.37 -0.03 0.00 0.00 0.00 0.00 19.45 18.48 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 -0.34 -1.39 0.00 4.07 -1.50 0.37 115.31 116.52 1smg h LEU 42 Ca 0.00 0.07 0.44 0.00 0.08 0.00 0.00 57.88 58.47 1smg h LEU 42 Cb 0.64 0.18 -0.13 0.00 1.08 0.00 0.00 40.66 42.42 1smg h LEU 42 CO 0.00 -0.14 0.84 1.23 -1.08 0.00 0.00 178.44 179.29 1smg h GLY 43 N -0.12 1.35 0.76 0.83 0.00 -1.76 1.14 103.07 105.28 1smg h GLY 43 Ca 0.09 -0.11 -0.15 0.00 0.00 0.00 0.00 47.33 47.16 1smg h GLY 43 CO -0.21 -0.42 -0.59 -0.84 0.00 0.00 0.00 176.54 174.47 1smg h THR 44 N 0.08 1.44 0.54 4.70 2.02 -1.21 -3.16 112.91 117.32 1smg h THR 44 Ca 0.83 -2.10 -0.03 0.00 0.77 0.00 0.00 66.41 65.88 1smg h THR 44 Cb 2.59 2.65 0.00 0.00 -1.74 0.00 0.00 68.15 71.65 1smg h THR 44 CO -0.44 0.61 -0.30 0.58 0.37 0.00 0.00 175.52 176.34 1smg h VAL 45 N -0.15 0.00 -0.40 3.16 2.07 0.23 -1.60 116.25 119.55 1smg h VAL 45 Ca -0.08 0.00 0.12 0.00 0.82 0.00 0.00 66.70 67.56 1smg h VAL 45 Cb 1.31 0.00 -0.02 0.00 -1.52 0.00 0.00 31.29 31.07 1smg h VAL 45 CO 0.12 0.00 0.74 0.24 0.02 0.00 0.00 177.57 178.69 1smg h MET 46 N -0.77 0.00 -0.00 1.57 2.86 -1.18 0.28 114.93 117.68 1smg h MET 46 Ca -0.07 0.00 -0.12 0.00 -2.06 0.00 0.00 59.70 57.44 1smg h MET 46 Cb 0.61 0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.28 1smg h MET 46 CO 0.10 0.00 -0.48 -0.09 1.06 0.00 0.00 176.91 177.50 1smg h ARG 47 N 0.00 0.33 0.11 1.72 2.43 -1.27 -1.01 114.38 116.69 1smg h ARG 47 Ca 0.19 -0.35 -0.01 0.00 -0.81 0.00 0.00 59.98 59.01 1smg h ARG 47 Cb 1.67 0.10 0.00 0.00 -0.42 0.00 0.00 29.97 31.32 1smg h ARG 47 CO -0.00 1.04 -0.05 0.52 -1.51 0.00 0.00 179.97 179.97 1smg h MET 48 N -0.25 -0.14 -0.77 0.20 2.86 0.02 -3.29 114.93 113.57 1smg h MET 48 Ca -0.06 0.01 0.13 0.00 -2.06 0.00 0.00 59.70 57.72 1smg h MET 48 Cb 1.21 0.03 -0.14 0.00 0.06 0.00 0.00 31.60 32.77 1smg h MET 48 CO 0.09 0.35 -0.35 -0.07 1.06 0.00 0.00 176.91 178.00 1smg h LEU 49 N -0.76 -1.24 0.00 1.22 3.38 -1.42 -3.44 115.31 113.05 1smg h LEU 49 Ca -0.01 0.26 0.00 0.00 0.09 0.00 0.00 57.88 58.22 1smg h LEU 49 Cb 0.56 0.64 0.00 0.00 0.09 0.00 0.00 40.66 41.95 1smg h LEU 49 CO 0.02 -0.30 0.00 0.61 0.09 0.00 0.00 178.44 178.87 1smg n GLY 50 N -1.46 -0.22 3.61 0.83 0.00 -1.17 -5.11 105.19 101.66 1smg n GLY 50 Ca 0.07 -0.09 -0.02 0.00 0.00 0.00 0.00 46.02 45.99 1smg n GLY 50 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1smg s GLN 51 N 0.00 0.36 -0.55 1.61 2.00 -0.39 -5.02 119.66 117.68 1smg s GLN 51 Ca 0.00 0.67 0.07 0.00 -2.00 0.00 0.00 55.36 54.09 1smg s GLN 51 Cb 0.00 0.14 0.25 0.00 0.80 0.00 0.00 33.01 34.20 1smg s GLN 51 CO 0.00 -0.08 0.66 0.09 -0.50 0.00 0.00 175.29 175.45 1smg n ASN 52 N 3.91 2.38 -4.14 6.67 4.13 -1.26 -3.73 115.26 123.22 1smg n ASN 52 Ca -0.17 -3.15 -0.30 0.00 1.68 0.00 0.00 54.58 52.64 1smg n ASN 52 Cb 0.57 -0.66 0.19 0.00 -1.54 0.00 0.00 39.78 38.34 1smg n ASN 52 CO 0.00 0.00 0.00 -2.16 0.28 0.00 0.00 177.26 175.38 1smg s PRO 53 N -1.96 0.40 0.04 3.52 0.04 -1.26 -5.00 135.00 130.78 1smg s PRO 53 Ca 0.38 -0.30 -0.30 0.00 0.04 0.00 0.00 61.00 60.82 1smg s PRO 53 Cb 0.15 -1.81 -0.05 0.00 0.04 0.00 0.00 34.50 32.84 1smg s PRO 53 CO -0.05 -2.59 1.10 0.95 0.04 0.00 0.00 177.00 176.45 1smg s THR 54 N -3.70 4.36 0.36 1.26 -4.23 -1.26 -4.89 115.64 107.54 1smg s THR 54 Ca 0.72 1.71 0.16 0.00 -1.18 0.00 0.00 61.69 63.11 1smg s THR 54 Cb -0.06 -4.10 0.36 0.00 1.34 0.00 0.00 72.50 70.05 1smg s THR 54 CO 0.53 0.14 1.70 0.11 -0.54 0.00 0.00 174.62 176.57 1smg h LYS 55 N 6.69 0.36 0.51 3.99 1.57 -1.99 -0.84 116.57 126.87 1smg h LYS 55 Ca -0.42 -0.02 -0.02 0.00 -1.87 0.00 0.00 60.65 58.32 1smg h LYS 55 Cb 1.22 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 33.44 1smg h LYS 55 CO 0.78 0.24 -0.36 0.93 -0.57 0.00 0.00 179.45 180.48 1smg h GLU 56 N 0.37 -0.80 -0.37 3.15 3.07 -2.01 -0.98 114.58 117.01 1smg h GLU 56 Ca 0.69 0.05 0.11 0.00 -0.50 0.00 0.00 59.36 59.71 1smg h GLU 56 Cb 1.64 0.18 -0.01 0.00 -0.84 0.00 0.00 28.75 29.72 1smg h GLU 56 CO -0.47 -0.53 0.45 1.49 -1.40 0.00 0.00 179.01 178.54 1smg h GLU 57 N -0.83 0.00 -0.11 2.33 4.81 -1.59 0.02 114.58 119.21 1smg h GLU 57 Ca -0.07 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.14 1smg h GLU 57 Cb 0.68 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.05 1smg h GLU 57 CO 0.04 0.00 -0.03 1.25 -0.73 0.00 0.00 179.01 179.54 1smg h LEU 58 N 0.00 0.22 -0.27 1.64 6.46 -0.13 -1.36 115.31 121.88 1smg h LEU 58 Ca 0.18 -0.37 0.03 0.00 -0.12 0.00 0.00 57.88 57.59 1smg h LEU 58 Cb 1.07 -0.06 -0.03 0.00 -0.73 0.00 0.00 40.66 40.91 1smg h LEU 58 CO -0.00 0.54 0.10 -0.78 -0.62 0.00 0.00 178.44 177.68 1smg h ASP 59 N -0.10 0.12 -0.85 1.25 3.58 -0.20 -1.37 116.42 118.86 1smg h ASP 59 Ca 0.03 0.03 0.03 0.00 0.42 0.00 0.00 57.03 57.53 1smg h ASP 59 Cb 0.45 0.01 -0.05 0.00 1.72 0.00 0.00 39.33 41.46 1smg h ASP 59 CO 0.01 0.10 0.56 0.00 -2.88 0.00 0.00 179.24 177.04 1smg h ALA 60 N 1.16 1.46 -0.46 -0.78 0.00 -1.45 -1.52 119.26 117.67 1smg h ALA 60 Ca 0.12 -0.05 -0.00 0.00 0.00 0.00 0.00 54.91 54.98 1smg h ALA 60 Cb 0.08 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.54 1smg h ALA 60 CO -0.11 0.47 0.28 0.82 0.00 0.00 0.00 179.25 180.71 1smg h ILE 61 N 1.08 1.13 -0.70 0.00 2.04 -0.21 -2.23 117.51 118.63 1smg h ILE 61 Ca 0.33 -0.29 -0.05 0.00 1.00 0.00 0.00 64.86 65.86 1smg h ILE 61 Cb -0.01 0.51 -0.03 0.00 -0.74 0.00 0.00 36.82 36.55 1smg h ILE 61 CO -0.09 0.13 0.25 0.40 0.00 0.00 0.00 178.15 178.85 1smg h ILE 62 N 0.61 1.24 0.00 -0.67 2.04 -0.50 0.05 117.51 120.29 1smg h ILE 62 Ca 0.16 -0.80 0.00 0.00 1.00 0.00 0.00 64.86 65.23 1smg h ILE 62 Cb -0.03 0.44 0.00 0.00 -0.74 0.00 0.00 36.82 36.49 1smg h ILE 62 CO -0.03 0.32 0.00 -0.62 0.00 0.00 0.00 178.15 177.81 1smg n GLU 63 N -4.28 0.16 -0.00 2.37 1.02 -0.65 -1.83 120.64 117.42 1smg n GLU 63 Ca 0.06 0.50 0.07 0.00 -0.02 0.00 0.00 57.16 57.77 1smg n GLU 63 Cb 0.19 -1.87 -0.10 0.00 -0.02 0.00 0.00 31.44 29.64 1smg n GLU 63 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 1smg n GLU 64 N -2.18 1.22 0.01 3.49 -0.58 -0.41 -4.43 120.64 117.76 1smg n GLU 64 Ca 0.01 -0.08 -0.06 0.00 -0.42 0.00 0.00 57.16 56.61 1smg n GLU 64 Cb 0.15 -1.29 -0.12 0.00 -0.57 0.00 0.00 31.44 29.61 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 0.97 -1.07 2.62 2.07 -0.27 -3.39 116.25 117.18 1smg h VAL 65 Ca 0.00 -2.72 -0.72 0.00 0.82 0.00 0.00 66.70 64.08 1smg h VAL 65 Cb 0.54 2.44 -0.11 0.00 -1.52 0.00 0.00 31.29 32.64 1smg h VAL 65 CO 0.00 0.55 2.22 0.47 0.02 0.00 0.00 177.57 180.83 1smg n ASP 66 N -3.09 4.76 0.27 0.57 8.00 -0.83 -4.72 116.55 121.51 1smg n ASP 66 Ca -0.11 -2.97 0.14 0.00 0.71 0.00 0.00 54.79 52.56 1smg n ASP 66 Cb 0.98 -1.61 0.74 0.00 -0.02 0.00 0.00 41.12 41.21 1smg n ASP 66 CO 0.00 0.00 0.00 1.05 -0.39 0.00 0.00 177.20 177.86 1smg h GLU 67 N 6.54 0.00 0.05 -1.24 4.11 -1.89 -2.89 114.58 119.25 1smg h GLU 67 Ca 0.44 0.00 -0.35 0.00 0.07 0.00 0.00 59.36 59.52 1smg h GLU 67 Cb 0.74 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.95 1smg h GLU 67 CO 1.57 0.10 -2.07 -0.40 0.07 0.00 0.00 179.01 178.29 1smg n ASP 68 N -3.45 1.40 -0.13 3.06 5.75 -1.26 -5.00 116.55 116.92 1smg n ASP 68 Ca -0.01 0.17 0.00 0.00 -0.01 0.00 0.00 54.79 54.94 1smg n ASP 68 Cb 0.26 -0.25 0.00 0.00 -1.03 0.00 0.00 41.12 40.10 1smg n ASP 68 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1smg n GLY 69 N 1.88 1.07 0.00 6.12 0.00 -1.09 -4.95 105.19 108.22 1smg n GLY 69 Ca -0.30 -0.40 0.09 0.00 0.00 0.00 0.00 46.02 45.41 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 0.88 0.00 0.00 1.61 3.41 -1.26 -4.83 113.62 113.43 1smg n SER 70 Ca 0.00 -1.45 0.00 0.00 -0.26 0.00 0.00 58.87 57.16 1smg n SER 70 Cb 0.25 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.20 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 0.15 3.40 5.00 0.00 -1.26 -4.92 105.19 108.32 1smg n GLY 71 Ca 0.13 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.05 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 -1.31 0.01 -0.02 2.61 -4.23 -1.26 -4.25 115.64 107.19 1smg s THR 72 Ca 0.00 -1.64 0.04 0.00 -1.18 0.00 0.00 61.69 58.91 1smg s THR 72 Cb 0.00 -2.27 -0.03 0.00 1.34 0.00 0.00 72.50 71.54 1smg s THR 72 CO 0.00 -0.04 -0.14 -0.63 -0.54 0.00 0.00 174.62 173.27 1smg s ILE 73 N -4.07 3.12 0.21 2.99 -1.09 -1.03 -4.89 121.20 116.44 1smg s ILE 73 Ca 0.28 -0.82 0.08 0.00 -2.23 0.00 0.00 60.65 57.96 1smg s ILE 73 Cb 0.03 -2.26 -0.04 0.00 -1.58 0.00 0.00 42.46 38.61 1smg s ILE 73 CO 0.09 0.51 0.02 -1.81 -1.23 0.00 0.00 174.94 172.52 1smg s ASP 74 N -0.98 4.77 0.28 3.58 1.11 -1.26 -2.60 116.67 121.56 1smg s ASP 74 Ca 0.13 -0.46 -0.01 0.00 0.18 0.00 0.00 52.55 52.40 1smg s ASP 74 Cb -0.11 -1.00 0.63 0.00 1.07 0.00 0.00 42.92 43.52 1smg s ASP 74 CO 0.03 0.05 1.64 0.15 1.18 0.00 0.00 175.17 178.22 1smg h PHE 75 N 2.35 0.24 -0.85 4.23 3.57 -2.00 0.55 116.94 125.03 1smg h PHE 75 Ca -0.46 0.05 0.02 0.00 3.53 0.00 0.00 57.97 61.11 1smg h PHE 75 Cb 1.22 0.03 -0.05 0.00 2.79 0.00 0.00 35.95 39.94 1smg h PHE 75 CO 0.63 -0.21 0.55 0.93 -2.23 0.00 0.00 178.31 177.98 1smg h GLU 76 N 0.18 1.06 0.00 1.11 5.08 -1.95 0.05 114.58 120.12 1smg h GLU 76 Ca 0.51 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.81 1smg h GLU 76 Cb 1.00 -0.24 0.00 0.00 0.50 0.00 0.00 28.75 30.01 1smg h GLU 76 CO -0.66 0.70 0.00 0.39 -1.00 0.00 0.00 179.01 178.45 1smg n GLU 77 N -4.53 0.24 0.30 2.33 1.02 0.16 -3.62 120.64 116.54 1smg n GLU 77 Ca 0.10 0.32 -0.12 0.00 -0.02 0.00 0.00 57.16 57.43 1smg n GLU 77 Cb 0.06 -1.84 -0.06 0.00 -0.02 0.00 0.00 31.44 29.58 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 -0.75 -1.56 -0.32 3.57 0.13 -2.35 116.94 115.66 1smg h PHE 78 Ca 0.00 -0.02 0.46 0.00 3.53 0.00 0.00 57.97 61.94 1smg h PHE 78 Cb 0.57 0.25 -0.07 0.00 2.79 0.00 0.00 35.95 39.48 1smg h PHE 78 CO 0.00 -0.46 1.11 -0.07 -2.23 0.00 0.00 178.31 176.66 1smg h LEU 79 N -1.15 0.05 0.27 0.59 3.38 -1.59 -0.26 115.31 116.59 1smg h LEU 79 Ca -0.08 0.02 -0.01 0.00 0.09 0.00 0.00 57.88 57.89 1smg h LEU 79 Cb 0.62 0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.39 1smg h LEU 79 CO 0.14 -0.02 -0.13 0.58 0.09 0.00 0.00 178.44 179.09 1smg h VAL 80 N 0.03 0.00 -1.24 1.22 2.07 -1.61 -2.20 116.25 114.51 1smg h VAL 80 Ca 0.77 -0.27 0.37 0.00 0.82 0.00 0.00 66.70 68.40 1smg h VAL 80 Cb 2.97 0.00 -0.10 0.00 -1.52 0.00 0.00 31.29 32.64 1smg h VAL 80 CO -0.07 0.00 0.82 -0.03 0.02 0.00 0.00 177.57 178.31 1smg h MET 81 N -0.63 0.17 0.52 1.57 1.85 -0.55 0.68 114.93 118.54 1smg h MET 81 Ca -0.04 -0.01 -0.03 0.00 -0.61 0.00 0.00 59.70 59.02 1smg h MET 81 Cb 0.28 -0.04 0.01 0.00 0.43 0.00 0.00 31.60 32.28 1smg h MET 81 CO 0.06 0.11 -0.25 0.52 -0.40 0.00 0.00 176.91 176.95 1smg h MET 82 N 0.18 -0.67 0.00 0.39 2.07 -1.30 -3.07 114.93 112.52 1smg h MET 82 Ca 0.71 0.05 0.00 0.00 -2.07 0.00 0.00 59.70 58.39 1smg h MET 82 Cb 2.23 0.15 0.00 0.00 -1.87 0.00 0.00 31.60 32.12 1smg h MET 82 CO -0.29 -0.44 0.00 0.28 1.07 0.00 0.00 176.91 177.52 1smg n VAL 83 N -5.24 0.00 0.07 -2.22 0.31 -0.48 -2.84 118.33 107.93 1smg n VAL 83 Ca -0.09 0.00 -0.13 0.00 -0.01 0.00 0.00 64.34 64.11 1smg n VAL 83 Cb 0.28 -0.47 -0.09 0.00 -0.91 0.00 0.00 33.84 32.65 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 -0.18 0.01 5.55 2.43 0.42 -3.18 114.38 119.43 1smg h ARG 84 Ca 0.00 0.01 -0.36 0.00 -0.81 0.00 0.00 59.98 58.83 1smg h ARG 84 Cb 0.00 0.04 -0.06 0.00 -0.42 0.00 0.00 29.97 29.53 1smg h ARG 84 CO 0.00 0.16 -2.23 0.00 -1.51 0.00 0.00 179.97 176.39 1smg n GLN 85 N -5.01 0.68 -0.02 0.20 -0.00 -1.23 -4.14 117.38 107.84 1smg n GLN 85 Ca -0.09 0.10 0.24 0.00 -0.00 0.00 0.00 57.00 57.25 1smg n GLN 85 Cb 0.22 -1.59 0.71 0.00 -0.00 0.00 0.00 30.24 29.58 1smg n GLN 85 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 177.06 177.58 1smg h MET 86 N 0.00 0.00 0.43 2.61 2.86 -1.66 -2.11 114.93 117.07 1smg h MET 86 Ca -0.49 0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 57.13 1smg h MET 86 Cb 2.13 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.79 1smg h MET 86 CO 0.03 0.00 -0.24 -0.22 1.06 0.00 0.00 176.91 177.54 1smg h LYS 87 N 0.00 -0.59 -3.74 1.72 3.64 -1.71 -3.49 116.57 112.41 1smg h LYS 87 Ca 0.30 0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.72 1smg h LYS 87 Cb 1.47 0.13 0.00 0.00 -0.41 0.00 0.00 32.23 33.42 1smg h LYS 87 CO -0.00 -0.39 -0.11 -1.91 -2.27 0.00 0.00 179.45 174.76 1smg n GLU 88 N -3.78 -0.66 -2.66 1.90 0.00 -0.79 -4.93 120.64 109.72 1smg n GLU 88 Ca -0.08 0.96 -0.43 0.00 0.00 0.00 0.00 57.16 57.62 1smg n GLU 88 Cb 0.25 -2.85 0.01 0.00 0.00 0.00 0.00 31.44 28.84 1smg n GLU 88 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.13 176.73 1smg n ASP 89 N -0.69 5.62 0.00 4.31 5.68 -1.26 -5.20 116.55 125.01 1smg n ASP 89 Ca 0.03 -3.22 0.16 0.00 -0.50 0.00 0.00 54.79 51.26 1smg n ASP 89 Cb 0.26 -1.40 0.95 0.00 -1.14 0.00 0.00 41.12 39.78 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87