#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 -3.25 -3.10 0.00 2.88 -1.26 -5.10 113.62 103.79 1smg n SER 2 Ca 0.00 0.73 0.05 0.00 -1.33 0.00 0.00 58.87 58.31 1smg n SER 2 Cb 0.00 3.13 0.00 0.00 -0.75 0.00 0.00 64.21 66.59 1smg n SER 2 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1smg s MET 3 N -1.79 0.24 0.38 -1.46 0.00 -1.26 -5.14 119.30 110.26 1smg s MET 3 Ca 0.00 0.15 -0.27 0.00 0.00 0.00 0.00 55.69 55.57 1smg s MET 3 Cb 0.00 0.09 -0.11 0.00 0.00 0.00 0.00 34.83 34.80 1smg s MET 3 CO 0.00 -0.42 1.30 0.25 0.00 0.00 0.00 175.02 176.15 1smg n THR 4 N 4.91 2.21 0.21 3.16 -2.24 -1.26 -4.81 114.28 116.47 1smg n THR 4 Ca 0.08 -0.50 0.09 0.00 -2.27 0.00 0.00 64.05 61.45 1smg n THR 4 Cb 0.58 -1.61 0.44 0.00 -2.10 0.00 0.00 70.33 67.65 1smg n THR 4 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1smg n ASP 5 N 0.52 0.45 -0.07 3.42 8.00 -1.26 -2.02 116.55 125.59 1smg n ASP 5 Ca 0.05 0.68 0.07 0.00 0.71 0.00 0.00 54.79 56.30 1smg n ASP 5 Cb 0.38 -0.75 0.43 0.00 -0.02 0.00 0.00 41.12 41.16 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 0.54 0.00 -1.24 4.20 -2.00 -0.37 115.11 116.24 1smg h GLN 6 Ca 0.00 -0.03 -0.25 0.00 0.06 0.00 0.00 58.65 58.43 1smg h GLN 6 Cb 0.10 -0.12 0.01 0.00 0.30 0.00 0.00 27.48 27.77 1smg h GLN 6 CO 0.00 0.36 -1.00 1.96 -0.67 0.00 0.00 178.83 179.48 1smg h GLN 7 N 0.55 0.55 0.00 1.46 4.20 -1.75 -2.59 115.11 117.54 1smg h GLN 7 Ca 0.23 -0.60 0.00 0.00 0.06 0.00 0.00 58.65 58.34 1smg h GLN 7 Cb 0.22 0.17 0.00 0.00 0.30 0.00 0.00 27.48 28.17 1smg h GLN 7 CO -0.06 1.22 0.00 0.00 -0.67 0.00 0.00 178.83 179.31 1smg h ALA 8 N 0.57 1.00 0.00 3.87 0.00 -1.40 -2.37 119.26 120.93 1smg h ALA 8 Ca -0.11 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.80 1smg h ALA 8 Cb 1.64 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.43 1smg h ALA 8 CO 0.18 0.00 -0.27 0.93 0.00 0.00 0.00 179.25 180.10 1smg h GLU 9 N 0.00 0.00 -0.87 0.00 5.08 -0.98 -3.19 114.58 114.62 1smg h GLU 9 Ca 0.00 0.00 0.18 0.00 -1.00 0.00 0.00 59.36 58.54 1smg h GLU 9 Cb 0.45 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 29.63 1smg h GLU 9 CO 0.00 0.00 0.57 0.00 -1.00 0.00 0.00 179.01 178.58 1smg h ALA 10 N -1.13 2.14 -0.43 3.43 0.00 -1.52 0.21 119.26 121.95 1smg h ALA 10 Ca 0.00 0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.85 1smg h ALA 10 Cb 0.27 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.99 1smg h ALA 10 CO 0.00 -0.40 -0.04 0.00 0.00 0.00 0.00 179.25 178.82 1smg h ARG 11 N 0.44 0.73 0.00 0.00 3.08 -1.57 -1.35 114.38 115.71 1smg h ARG 11 Ca 0.44 -0.20 -0.09 0.00 0.07 0.00 0.00 59.98 60.21 1smg h ARG 11 Cb 1.04 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 31.00 1smg h ARG 11 CO -0.17 0.76 -0.41 0.00 -1.07 0.00 0.00 179.97 179.08 1smg h ALA 12 N 1.29 1.19 0.03 0.04 0.00 -0.59 -2.87 119.26 118.34 1smg h ALA 12 Ca 0.13 -0.38 -0.22 0.00 0.00 0.00 0.00 54.91 54.44 1smg h ALA 12 Cb 0.47 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 1smg h ALA 12 CO 0.02 0.52 -1.04 0.35 0.00 0.00 0.00 179.25 179.11 1smg h PHE 13 N 0.00 0.15 -3.44 0.00 3.57 -0.82 -3.43 116.94 112.97 1smg h PHE 13 Ca -0.00 -0.10 -0.60 0.00 3.53 0.00 0.00 57.97 60.79 1smg h PHE 13 Cb 0.79 -0.01 -0.11 0.00 2.79 0.00 0.00 35.95 39.42 1smg h PHE 13 CO 0.00 1.05 -0.21 -0.51 -2.23 0.00 0.00 178.31 176.41 1smg s LEU 14 N -6.91 4.18 0.94 0.59 1.43 -0.57 -5.07 118.68 113.27 1smg s LEU 14 Ca -0.01 0.55 -0.15 0.00 -1.03 0.00 0.00 54.13 53.49 1smg s LEU 14 Cb 0.09 -2.52 0.17 0.00 0.03 0.00 0.00 46.19 43.97 1smg s LEU 14 CO 0.83 -0.05 1.23 -0.44 0.23 0.00 0.00 176.35 178.16 1smg s SER 15 N 0.92 3.30 0.23 2.29 0.01 -1.26 -4.73 113.70 114.47 1smg s SER 15 Ca 0.19 0.56 -0.08 0.00 1.31 0.00 0.00 55.95 57.94 1smg s SER 15 Cb -0.15 -0.83 0.22 0.00 0.21 0.00 0.00 66.02 65.47 1smg s SER 15 CO 0.08 -2.64 1.91 -0.33 0.41 0.00 0.00 173.24 172.66 1smg h GLU 16 N -1.57 1.20 0.00 12.44 4.39 -1.98 -0.52 114.58 128.54 1smg h GLU 16 Ca -0.46 -0.08 0.00 0.00 0.34 0.00 0.00 59.36 59.16 1smg h GLU 16 Cb 1.28 -0.27 0.00 0.00 -0.10 0.00 0.00 28.75 29.66 1smg h GLU 16 CO 0.49 0.80 0.00 1.05 -1.16 0.00 0.00 179.01 180.19 1smg h GLU 17 N 1.23 0.00 0.00 2.33 4.11 -1.98 -1.65 114.58 118.63 1smg h GLU 17 Ca 0.33 0.00 -0.01 0.00 0.07 0.00 0.00 59.36 59.75 1smg h GLU 17 Cb -0.13 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.12 1smg h GLU 17 CO -0.07 0.00 -0.10 1.98 0.07 0.00 0.00 179.01 180.89 1smg h MET 18 N 0.00 0.00 -0.92 1.06 4.05 -1.46 -3.10 114.93 114.56 1smg h MET 18 Ca 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.42 1smg h MET 18 Cb 0.45 0.00 -0.05 0.00 -0.80 0.00 0.00 31.60 31.21 1smg h MET 18 CO 0.00 0.32 0.58 0.82 0.23 0.00 0.00 176.91 178.87 1smg h ILE 19 N -1.00 1.25 0.00 1.77 2.04 -1.35 -0.31 117.51 119.90 1smg h ILE 19 Ca -0.02 -0.49 -0.01 0.00 1.00 0.00 0.00 64.86 65.35 1smg h ILE 19 Cb 0.38 -0.09 -0.00 0.00 -0.74 0.00 0.00 36.82 36.37 1smg h ILE 19 CO -0.01 0.25 -0.04 0.00 0.00 0.00 0.00 178.15 178.35 1smg h ALA 20 N 1.38 1.16 0.01 1.87 0.00 -1.43 -1.26 119.26 120.99 1smg h ALA 20 Ca 0.33 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.21 1smg h ALA 20 Cb -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.68 1smg h ALA 20 CO -0.07 0.05 -0.00 0.93 0.00 0.00 0.00 179.25 180.16 1smg h GLU 21 N 0.00 -0.01 0.00 0.00 5.08 -0.97 -3.27 114.58 115.40 1smg h GLU 21 Ca -0.00 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.32 1smg h GLU 21 Cb 0.22 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.46 1smg h GLU 21 CO 0.01 0.82 -0.20 0.74 -1.00 0.00 0.00 179.01 179.38 1smg h PHE 22 N -0.89 0.00 -0.43 4.33 0.04 -1.23 -2.53 116.94 116.22 1smg h PHE 22 Ca -0.00 0.00 0.13 0.00 2.80 0.00 0.00 57.97 60.89 1smg h PHE 22 Cb 0.83 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 38.97 1smg h PHE 22 CO 0.22 0.20 0.67 -0.22 -0.60 0.00 0.00 178.31 178.58 1smg h LYS 23 N 0.00 0.00 -0.16 1.51 1.63 -1.28 0.29 116.57 118.56 1smg h LYS 23 Ca -0.00 0.00 -0.07 0.00 -0.85 0.00 0.00 60.65 59.73 1smg h LYS 23 Cb 0.44 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 32.07 1smg h LYS 23 CO 0.03 0.00 -0.16 0.00 -3.45 0.00 0.00 179.45 175.87 1smg h ALA 24 N 1.06 0.23 -0.64 5.00 0.00 -1.62 -3.08 119.26 120.20 1smg h ALA 24 Ca 0.20 -0.33 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 1smg h ALA 24 Cb 1.55 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 19.26 1smg h ALA 24 CO -0.00 0.13 0.30 0.00 0.00 0.00 0.00 179.25 179.68 1smg h ALA 25 N 0.61 1.33 -0.20 0.00 0.00 -0.62 -2.51 119.26 117.87 1smg h ALA 25 Ca 0.02 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.80 1smg h ALA 25 Cb 0.70 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.23 1smg h ALA 25 CO 0.04 0.52 0.00 0.34 0.00 0.00 0.00 179.25 180.15 1smg n PHE 26 N -4.34 0.00 0.30 0.00 7.35 -1.04 -0.27 117.46 119.46 1smg n PHE 26 Ca 0.06 0.00 0.15 0.00 -0.76 0.00 0.00 57.45 56.90 1smg n PHE 26 Cb 0.13 -0.47 0.82 0.00 0.35 0.00 0.00 39.48 40.32 1smg n PHE 26 CO 0.00 0.00 0.00 -0.44 -0.76 0.00 0.00 176.76 175.56 1smg h ASP 27 N 0.00 0.00 0.80 -2.13 5.19 -1.56 -1.29 116.42 117.42 1smg h ASP 27 Ca 0.00 0.00 -0.04 0.00 -0.62 0.00 0.00 57.03 56.37 1smg h ASP 27 Cb 0.00 0.00 0.01 0.00 0.18 0.00 0.00 39.33 39.52 1smg h ASP 27 CO 0.00 0.00 -0.38 -0.03 -3.12 0.00 0.00 179.24 175.71 1smg h MET 28 N 0.00 -1.03 -0.36 3.56 4.05 -0.16 -2.77 114.93 118.22 1smg h MET 28 Ca 0.00 0.07 0.00 0.00 -0.28 0.00 0.00 59.70 59.49 1smg h MET 28 Cb 0.46 0.23 0.00 0.00 -0.80 0.00 0.00 31.60 31.50 1smg h MET 28 CO 0.00 -0.68 0.00 1.19 0.23 0.00 0.00 176.91 177.65 1smg n PHE 29 N -5.54 0.47 -1.65 1.39 3.72 -0.85 -4.43 117.46 110.58 1smg n PHE 29 Ca -0.15 -0.24 -0.33 0.00 -0.05 0.00 0.00 57.45 56.69 1smg n PHE 29 Cb 0.43 0.00 -0.04 0.00 -0.94 0.00 0.00 39.48 38.93 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 0.64 7.28 0.07 4.37 -0.08 -0.55 -4.56 116.55 123.73 1smg n ASP 30 Ca 0.14 -3.05 0.11 0.00 -1.51 0.00 0.00 54.79 50.48 1smg n ASP 30 Cb 0.35 -1.34 0.43 0.00 2.34 0.00 0.00 41.12 42.90 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1smg n ALA 31 N 1.65 1.78 0.25 -1.67 0.00 -1.26 -2.33 120.51 118.93 1smg n ALA 31 Ca 0.57 0.02 0.14 0.00 0.00 0.00 0.00 53.44 54.17 1smg n ALA 31 Cb 0.42 -1.35 0.49 0.00 0.00 0.00 0.00 19.45 19.01 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 -0.28 0.00 3.32 -1.82 -3.46 116.42 114.18 1smg h ASP 32 Ca 0.00 0.00 -0.12 0.00 0.02 0.00 0.00 57.03 56.93 1smg h ASP 32 Cb 0.38 0.00 -0.05 0.00 0.22 0.00 0.00 39.33 39.88 1smg h ASP 32 CO 0.00 0.06 -0.11 0.61 -1.72 0.00 0.00 179.24 178.08 1smg n GLY 33 N 0.36 0.66 1.43 2.75 0.00 -0.99 -4.80 105.19 104.61 1smg n GLY 33 Ca 0.01 -0.08 0.10 0.00 0.00 0.00 0.00 46.02 46.06 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 -0.20 2.67 2.60 -0.02 0.00 -1.26 -4.92 105.19 104.06 1smg n GLY 34 Ca -0.06 -0.81 -0.13 0.00 0.00 0.00 0.00 46.02 45.02 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 1.32 0.04 3.63 -0.02 0.00 -1.26 -5.01 105.19 103.88 1smg n GLY 35 Ca 0.25 -0.19 -0.13 0.00 0.00 0.00 0.00 46.02 45.94 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 -3.02 -0.69 0.39 1.61 1.47 -1.26 -4.54 116.67 110.64 1smg s ASP 36 Ca 0.26 1.32 0.08 0.00 1.18 0.00 0.00 52.55 55.39 1smg s ASP 36 Cb -0.12 1.34 -0.01 0.00 -0.34 0.00 0.00 42.92 43.79 1smg s ASP 36 CO 0.32 -0.24 0.41 -0.51 0.68 0.00 0.00 175.17 175.84 1smg s ILE 37 N 0.33 3.09 0.00 2.11 2.07 -0.83 -4.64 121.20 123.33 1smg s ILE 37 Ca 0.00 -1.23 -0.19 0.00 -1.41 0.00 0.00 60.65 57.82 1smg s ILE 37 Cb -0.05 -3.09 -0.06 0.00 0.13 0.00 0.00 42.46 39.40 1smg s ILE 37 CO -0.00 -0.06 0.55 -0.44 -1.91 0.00 0.00 174.94 173.08 1smg s SER 38 N -4.16 6.94 0.64 4.50 0.01 -1.26 -2.87 113.70 117.51 1smg s SER 38 Ca 0.48 1.12 0.36 0.00 1.31 0.00 0.00 55.95 59.22 1smg s SER 38 Cb -0.06 -2.34 1.99 0.00 0.21 0.00 0.00 66.02 65.82 1smg s SER 38 CO 0.29 0.16 2.19 0.71 0.41 0.00 0.00 173.24 177.00 1smg h THR 39 N 4.01 0.17 -0.01 1.44 1.35 -1.93 0.14 112.91 118.09 1smg h THR 39 Ca -0.46 0.00 -0.21 0.00 -0.55 0.00 0.00 66.41 65.18 1smg h THR 39 Cb 1.20 0.88 -0.00 0.00 -1.73 0.00 0.00 68.15 68.50 1smg h THR 39 CO 0.68 0.00 -0.91 0.07 -0.25 0.00 0.00 175.52 175.11 1smg h LYS 40 N 0.00 0.35 0.00 4.72 2.10 -1.96 -2.91 116.57 118.88 1smg h LYS 40 Ca 0.02 -0.37 0.00 0.00 -2.00 0.00 0.00 60.65 58.30 1smg h LYS 40 Cb 0.28 0.10 0.00 0.00 -0.90 0.00 0.00 32.23 31.72 1smg h LYS 40 CO -0.00 1.05 0.00 0.00 -2.00 0.00 0.00 179.45 178.50 1smg h ALA 41 N 0.82 1.00 -0.84 0.07 0.00 -1.11 -2.95 119.26 116.25 1smg h ALA 41 Ca -0.07 0.00 0.08 0.00 0.00 0.00 0.00 54.91 54.92 1smg h ALA 41 Cb 1.54 0.00 -0.07 0.00 0.00 0.00 0.00 17.79 19.26 1smg h ALA 41 CO 0.15 0.00 0.50 -0.07 0.00 0.00 0.00 179.25 179.83 1smg h LEU 42 N 0.00 0.75 -0.97 0.00 4.07 -1.29 -0.04 115.31 117.83 1smg h LEU 42 Ca 0.00 0.03 0.24 0.00 0.08 0.00 0.00 57.88 58.23 1smg h LEU 42 Cb 0.41 -0.12 -0.13 0.00 1.08 0.00 0.00 40.66 41.91 1smg h LEU 42 CO 0.00 0.45 0.53 1.23 -1.08 0.00 0.00 178.44 179.58 1smg h GLY 43 N 0.87 1.81 1.88 0.83 0.00 -1.69 0.66 103.07 107.44 1smg h GLY 43 Ca 0.38 -0.27 -0.18 0.00 0.00 0.00 0.00 47.33 47.27 1smg h GLY 43 CO -0.21 -0.26 -0.81 -0.84 0.00 0.00 0.00 176.54 174.41 1smg h THR 44 N 0.52 1.52 -0.88 4.70 2.02 -1.24 -3.20 112.91 116.35 1smg h THR 44 Ca 0.62 -2.61 0.00 0.00 0.77 0.00 0.00 66.41 65.20 1smg h THR 44 Cb 1.20 2.43 -0.04 0.00 -1.74 0.00 0.00 68.15 69.99 1smg h THR 44 CO -0.50 0.75 0.57 0.58 0.37 0.00 0.00 175.52 177.29 1smg h VAL 45 N 0.06 1.23 0.00 3.16 2.07 0.12 -0.91 116.25 121.99 1smg h VAL 45 Ca -0.02 -0.46 0.00 0.00 0.82 0.00 0.00 66.70 67.04 1smg h VAL 45 Cb 1.42 -0.05 0.00 0.00 -1.52 0.00 0.00 31.29 31.14 1smg h VAL 45 CO 0.12 0.23 0.00 0.23 0.02 0.00 0.00 177.57 178.17 1smg n MET 46 N -4.45 0.00 0.19 1.57 2.81 -0.61 -1.51 117.12 115.12 1smg n MET 46 Ca 0.10 0.49 0.16 0.00 -1.81 0.00 0.00 57.70 56.64 1smg n MET 46 Cb 0.03 -1.48 0.62 0.00 -0.71 0.00 0.00 33.22 31.68 1smg n MET 46 CO 0.00 0.00 0.00 -0.09 1.51 0.00 0.00 175.97 177.39 1smg h ARG 47 N 0.00 0.00 0.00 0.03 2.43 -1.58 -1.89 114.38 113.37 1smg h ARG 47 Ca 0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1smg h ARG 47 Cb 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.55 1smg h ARG 47 CO 0.00 0.00 0.00 -1.33 -1.51 0.00 0.00 179.97 177.13 1smg n MET 48 N -3.13 0.00 -0.32 0.20 2.81 -0.35 -3.75 117.12 112.58 1smg n MET 48 Ca 0.05 0.25 0.17 0.00 -1.81 0.00 0.00 57.70 56.35 1smg n MET 48 Cb 0.70 -0.96 0.34 0.00 -0.71 0.00 0.00 33.22 32.60 1smg n MET 48 CO 0.00 0.00 0.00 -0.07 1.51 0.00 0.00 175.97 177.41 1smg h LEU 49 N 0.00 -0.07 0.00 4.03 3.38 -0.93 -3.46 115.31 118.26 1smg h LEU 49 Ca 0.00 0.23 0.00 0.00 0.09 0.00 0.00 57.88 58.20 1smg h LEU 49 Cb 0.00 0.33 0.00 0.00 0.09 0.00 0.00 40.66 41.08 1smg h LEU 49 CO 0.00 -0.26 0.00 0.61 0.09 0.00 0.00 178.44 178.88 1smg n GLY 50 N -1.39 0.65 3.41 0.83 0.00 -0.74 -5.12 105.19 102.84 1smg n GLY 50 Ca 0.25 -0.02 -0.43 0.00 0.00 0.00 0.00 46.02 45.81 1smg n GLY 50 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1smg n GLN 51 N 0.00 0.38 -3.52 1.61 0.00 -1.26 -4.54 117.38 110.05 1smg n GLN 51 Ca 0.00 0.14 -0.29 0.00 0.00 0.00 0.00 57.00 56.85 1smg n GLN 51 Cb 0.00 -1.30 -0.13 0.00 0.00 0.00 0.00 30.24 28.80 1smg n GLN 51 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.06 178.27 1smg s ASN 52 N -0.94 3.25 0.87 2.61 3.84 -1.26 -3.48 114.94 119.84 1smg s ASN 52 Ca 0.62 -1.93 -0.12 0.00 0.21 0.00 0.00 52.86 51.63 1smg s ASN 52 Cb -0.68 -0.47 0.12 0.00 -0.55 0.00 0.00 41.25 39.67 1smg s ASN 52 CO 0.59 -0.35 1.16 -2.16 -2.79 0.00 0.00 177.10 173.55 1smg s PRO 53 N 1.34 1.46 0.40 0.43 0.04 -1.26 -5.02 135.00 132.38 1smg s PRO 53 Ca 0.15 0.19 -0.24 0.00 0.04 0.00 0.00 61.00 61.14 1smg s PRO 53 Cb -0.21 -1.89 -0.09 0.00 0.04 0.00 0.00 34.50 32.36 1smg s PRO 53 CO -0.11 -1.96 1.05 0.95 0.04 0.00 0.00 177.00 176.97 1smg s THR 54 N -3.42 3.72 0.56 1.26 -4.23 -1.26 -4.89 115.64 107.37 1smg s THR 54 Ca 0.63 1.32 0.28 0.00 -1.18 0.00 0.00 61.69 62.75 1smg s THR 54 Cb -0.13 -3.69 0.41 0.00 1.34 0.00 0.00 72.50 70.43 1smg s THR 54 CO 0.51 0.02 1.94 0.50 -0.54 0.00 0.00 174.62 177.05 1smg h LYS 55 N 2.53 0.00 0.32 3.99 3.64 -2.00 -1.32 116.57 123.73 1smg h LYS 55 Ca -0.48 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 58.88 1smg h LYS 55 Cb 1.21 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.04 1smg h LYS 55 CO 0.62 0.00 -0.15 0.93 -2.27 0.00 0.00 179.45 178.58 1smg h GLU 56 N 0.00 -0.41 0.00 1.90 5.08 -2.02 -2.48 114.58 116.65 1smg h GLU 56 Ca 0.27 0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.66 1smg h GLU 56 Cb 1.20 0.09 0.00 0.00 0.50 0.00 0.00 28.75 30.54 1smg h GLU 56 CO -0.00 -0.10 0.06 0.93 -1.00 0.00 0.00 179.01 178.89 1smg h GLU 57 N -0.75 0.00 -0.01 2.33 4.39 -1.63 -2.05 114.58 116.86 1smg h GLU 57 Ca -0.04 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.65 1smg h GLU 57 Cb 0.50 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.15 1smg h GLU 57 CO 0.07 0.00 -0.01 1.25 -1.16 0.00 0.00 179.01 179.16 1smg h LEU 58 N 0.00 0.02 -0.01 1.33 6.46 -0.97 -2.59 115.31 119.54 1smg h LEU 58 Ca 0.00 -0.55 0.01 0.00 -0.12 0.00 0.00 57.88 57.22 1smg h LEU 58 Cb 0.12 -0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 40.03 1smg h LEU 58 CO 0.00 0.57 -0.06 -0.78 -0.62 0.00 0.00 178.44 177.55 1smg h ASP 59 N -0.53 -0.17 -0.17 1.25 1.82 -1.24 -0.22 116.42 117.16 1smg h ASP 59 Ca 0.00 0.03 0.05 0.00 -0.39 0.00 0.00 57.03 56.72 1smg h ASP 59 Cb 0.56 0.08 -0.01 0.00 0.68 0.00 0.00 39.33 40.64 1smg h ASP 59 CO 0.00 -0.09 0.20 0.00 -1.61 0.00 0.00 179.24 177.75 1smg h ALA 60 N 0.91 1.77 0.17 -0.78 0.00 -1.60 -1.78 119.26 117.95 1smg h ALA 60 Ca 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 1smg h ALA 60 Cb 0.13 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.94 1smg h ALA 60 CO -0.07 -0.29 -0.08 0.82 0.00 0.00 0.00 179.25 179.63 1smg h ILE 61 N 0.00 0.75 -0.50 0.00 2.04 -0.65 -3.04 117.51 116.12 1smg h ILE 61 Ca 0.08 -1.11 0.14 0.00 1.00 0.00 0.00 64.86 64.98 1smg h ILE 61 Cb 0.48 1.27 -0.02 0.00 -0.74 0.00 0.00 36.82 37.81 1smg h ILE 61 CO -0.00 0.20 0.37 0.40 0.00 0.00 0.00 178.15 179.11 1smg h ILE 62 N -0.90 0.72 -0.30 -0.67 2.04 -0.62 0.22 117.51 118.00 1smg h ILE 62 Ca -0.02 0.00 -0.10 0.00 1.00 0.00 0.00 64.86 65.74 1smg h ILE 62 Cb 0.50 0.74 -0.01 0.00 -0.74 0.00 0.00 36.82 37.31 1smg h ILE 62 CO 0.04 0.00 -0.23 -0.08 0.00 0.00 0.00 178.15 177.88 1smg h GLU 63 N 0.00 0.57 -0.01 2.37 4.81 -1.31 -2.46 114.58 118.54 1smg h GLU 63 Ca 0.24 -0.21 0.00 0.00 -0.13 0.00 0.00 59.36 59.25 1smg h GLU 63 Cb 0.97 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.31 1smg h GLU 63 CO -0.00 0.76 -0.56 0.39 -0.73 0.00 0.00 179.01 178.87 1smg n GLU 64 N -4.12 0.73 0.06 1.92 -0.58 0.22 -4.10 120.64 114.77 1smg n GLU 64 Ca -0.00 -0.56 0.07 0.00 -0.42 0.00 0.00 57.16 56.24 1smg n GLU 64 Cb 0.41 -1.49 -0.05 0.00 -0.57 0.00 0.00 31.44 29.74 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 -0.65 0.81 -2.76 2.62 0.31 0.51 -4.47 118.33 114.71 1smg n VAL 65 Ca 0.08 -0.61 -0.43 0.00 -0.01 0.00 0.00 64.34 63.37 1smg n VAL 65 Cb 0.40 -0.47 0.00 0.00 -0.91 0.00 0.00 33.84 32.86 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 -2.73 5.44 0.25 4.52 -0.08 -0.95 -4.75 116.55 118.24 1smg n ASP 66 Ca -0.05 -3.12 0.17 0.00 -1.51 0.00 0.00 54.79 50.28 1smg n ASP 66 Cb 0.68 -1.45 0.75 0.00 2.34 0.00 0.00 41.12 43.43 1smg n ASP 66 CO 0.00 0.00 0.00 1.05 0.12 0.00 0.00 177.20 178.37 1smg h GLU 67 N 6.19 0.00 0.00 -0.67 9.09 -1.87 -3.02 114.58 124.31 1smg h GLU 67 Ca 0.31 0.00 -0.32 0.00 0.05 0.00 0.00 59.36 59.40 1smg h GLU 67 Cb 0.73 0.00 -0.06 0.00 -1.65 0.00 0.00 28.75 27.77 1smg h GLU 67 CO 1.39 0.00 -2.21 -0.40 0.05 0.00 0.00 179.01 177.84 1smg n ASP 68 N -2.80 1.66 0.00 3.06 5.68 -1.26 -4.77 116.55 118.12 1smg n ASP 68 Ca -0.00 -0.07 0.00 0.00 -0.50 0.00 0.00 54.79 54.22 1smg n ASP 68 Cb 0.21 0.20 0.00 0.00 -1.14 0.00 0.00 41.12 40.38 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 2.24 1.28 0.00 6.12 0.00 -1.14 -4.94 105.19 108.75 1smg n GLY 69 Ca -0.34 -0.39 0.13 0.00 0.00 0.00 0.00 46.02 45.42 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 0.87 0.00 -0.52 1.61 3.41 -1.26 -4.82 113.62 112.91 1smg n SER 70 Ca 0.00 -0.74 -0.07 0.00 -0.26 0.00 0.00 58.87 57.80 1smg n SER 70 Cb 0.21 -0.02 -0.03 0.00 -0.26 0.00 0.00 64.21 64.12 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 0.59 0.83 3.32 5.00 0.00 -1.26 -4.96 105.19 108.71 1smg n GLY 71 Ca 0.18 -0.26 -0.10 0.00 0.00 0.00 0.00 46.02 45.85 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 0.05 -0.03 2.61 -4.23 -1.26 -4.63 115.64 106.15 1smg s THR 72 Ca 0.00 -1.62 0.06 0.00 -1.18 0.00 0.00 61.69 58.96 1smg s THR 72 Cb 0.00 -2.08 -0.02 0.00 1.34 0.00 0.00 72.50 71.74 1smg s THR 72 CO 0.00 -0.22 -0.22 -0.63 -0.54 0.00 0.00 174.62 173.02 1smg s ILE 73 N -4.03 2.42 0.35 2.99 -1.09 -1.14 -4.90 121.20 115.81 1smg s ILE 73 Ca 0.24 -0.96 0.08 0.00 -2.23 0.00 0.00 60.65 57.78 1smg s ILE 73 Cb 0.04 -1.89 -0.05 0.00 -1.58 0.00 0.00 42.46 38.99 1smg s ILE 73 CO 0.04 0.58 0.08 -0.62 -1.23 0.00 0.00 174.94 173.80 1smg s ASP 74 N -0.61 4.42 0.54 3.58 -1.08 -1.26 -1.96 116.67 120.30 1smg s ASP 74 Ca 0.09 -0.90 0.28 0.00 -0.52 0.00 0.00 52.55 51.49 1smg s ASP 74 Cb -0.11 -0.61 1.43 0.00 -1.46 0.00 0.00 42.92 42.17 1smg s ASP 74 CO -0.00 -0.29 1.96 0.15 0.52 0.00 0.00 175.17 177.51 1smg h PHE 75 N 1.66 0.00 -0.02 -5.34 3.57 -2.00 0.15 116.94 114.96 1smg h PHE 75 Ca -0.43 0.00 -0.16 0.00 3.53 0.00 0.00 57.97 60.91 1smg h PHE 75 Cb 1.25 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 39.98 1smg h PHE 75 CO 0.66 0.00 -0.73 1.05 -2.23 0.00 0.00 178.31 177.06 1smg h GLU 76 N 0.00 0.14 0.00 1.11 4.11 -1.96 -3.14 114.58 114.83 1smg h GLU 76 Ca 0.30 -0.12 0.00 0.00 0.07 0.00 0.00 59.36 59.61 1smg h GLU 76 Cb 1.23 0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.51 1smg h GLU 76 CO -0.00 0.80 -0.71 0.93 0.07 0.00 0.00 179.01 180.10 1smg h GLU 77 N 0.09 0.00 -0.32 1.06 5.08 -1.13 -3.34 114.58 116.02 1smg h GLU 77 Ca -0.02 0.00 -0.09 0.00 -1.00 0.00 0.00 59.36 58.26 1smg h GLU 77 Cb 1.29 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.53 1smg h GLU 77 CO 0.11 0.00 -0.13 0.35 -1.00 0.00 0.00 179.01 178.33 1smg h PHE 78 N 0.00 0.76 -0.72 4.33 3.04 -1.01 -2.55 116.94 120.79 1smg h PHE 78 Ca 0.00 -0.18 0.18 0.00 3.98 0.00 0.00 57.97 61.95 1smg h PHE 78 Cb 0.97 -0.18 -0.04 0.00 2.56 0.00 0.00 35.95 39.27 1smg h PHE 78 CO 0.00 0.86 0.50 -0.07 -2.02 0.00 0.00 178.31 177.58 1smg h LEU 79 N 0.43 0.19 -0.60 0.59 3.38 -1.67 0.30 115.31 117.93 1smg h LEU 79 Ca 0.07 0.01 -0.14 0.00 0.09 0.00 0.00 57.88 57.91 1smg h LEU 79 Cb 0.65 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.37 1smg h LEU 79 CO 0.04 0.09 -0.45 0.58 0.09 0.00 0.00 178.44 178.79 1smg h VAL 80 N 0.20 1.30 0.03 1.22 2.07 -1.62 -3.16 116.25 116.29 1smg h VAL 80 Ca 0.35 -1.64 0.02 0.00 0.82 0.00 0.00 66.70 66.25 1smg h VAL 80 Cb 1.10 1.61 -0.03 0.00 -1.52 0.00 0.00 31.29 32.45 1smg h VAL 80 CO -0.07 0.52 -0.15 -0.03 0.02 0.00 0.00 177.57 177.87 1smg h MET 81 N 0.48 -0.25 0.00 1.57 -1.53 -0.23 0.26 114.93 115.22 1smg h MET 81 Ca 0.03 0.02 0.00 0.00 -3.44 0.00 0.00 59.70 56.31 1smg h MET 81 Cb 0.97 0.06 0.00 0.00 -0.55 0.00 0.00 31.60 32.08 1smg h MET 81 CO 0.09 -0.17 0.00 -1.33 0.14 0.00 0.00 176.91 175.64 1smg n MET 82 N -5.28 0.00 0.27 0.39 2.00 -1.11 -1.70 117.12 111.69 1smg n MET 82 Ca -0.06 0.47 0.12 0.00 0.00 0.00 0.00 57.70 58.24 1smg n MET 82 Cb 0.19 -1.36 0.66 0.00 0.00 0.00 0.00 33.22 32.72 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 -0.15 2.03 2.07 -1.59 -1.43 116.25 117.18 1smg h VAL 83 Ca 0.00 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.54 1smg h VAL 83 Cb 0.00 0.54 -0.02 0.00 -1.52 0.00 0.00 31.29 30.29 1smg h VAL 83 CO 0.00 0.00 0.00 -0.09 0.02 0.00 0.00 177.57 177.50 1smg h ARG 84 N 0.00 0.05 0.00 1.57 2.43 0.43 0.04 114.38 118.90 1smg h ARG 84 Ca 0.00 -0.00 -0.08 0.00 -0.81 0.00 0.00 59.98 59.09 1smg h ARG 84 Cb 0.58 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 30.11 1smg h ARG 84 CO 0.00 0.03 -1.09 1.96 -1.51 0.00 0.00 179.97 179.36 1smg h GLN 85 N 0.05 0.00 0.00 0.20 1.08 -1.24 -3.29 115.11 111.91 1smg h GLN 85 Ca 0.07 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.27 1smg h GLN 85 Cb 0.08 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.51 1smg h GLN 85 CO -0.12 0.15 0.00 -1.33 -0.95 0.00 0.00 178.83 176.58 1smg n MET 86 N -2.82 0.52 -3.28 1.46 2.81 -0.84 -4.22 117.12 110.76 1smg n MET 86 Ca -0.04 0.01 -0.24 0.00 -1.81 0.00 0.00 57.70 55.63 1smg n MET 86 Cb 0.68 -1.50 -0.08 0.00 -0.71 0.00 0.00 33.22 31.61 1smg n MET 86 CO 0.00 0.00 0.00 1.63 1.51 0.00 0.00 175.97 179.11 1smg n LYS 87 N -1.23 0.29 -3.70 0.03 5.02 -0.02 -5.00 118.16 113.56 1smg n LYS 87 Ca 0.15 -3.02 -0.11 0.00 -2.02 0.00 0.00 58.31 53.32 1smg n LYS 87 Cb 0.20 -1.59 -0.06 0.00 -0.02 0.00 0.00 35.03 33.56 1smg n LYS 87 CO 0.00 0.00 0.00 -2.00 -0.52 0.00 0.00 177.40 174.88 1smg s GLU 88 N 0.03 0.93 -0.70 1.97 2.12 -1.26 -4.84 118.70 116.95 1smg s GLU 88 Ca 0.33 -0.57 -0.26 0.00 0.36 0.00 0.00 54.97 54.83 1smg s GLU 88 Cb 0.05 0.40 0.04 0.00 0.26 0.00 0.00 34.13 34.89 1smg s GLU 88 CO -0.17 -0.33 1.20 -0.51 -0.54 0.00 0.00 175.26 174.91 1smg s ASP 89 N -2.35 6.20 0.00 -1.70 1.11 -1.26 -5.12 116.67 113.55 1smg s ASP 89 Ca -0.02 -0.48 0.00 0.00 0.18 0.00 0.00 52.55 52.23 1smg s ASP 89 Cb 0.01 -2.53 0.00 0.00 1.07 0.00 0.00 42.92 41.47 1smg s ASP 89 CO -0.06 -1.70 0.00 0.00 1.18 0.00 0.00 175.17 174.59