#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 2.75 -3.18 0.00 7.64 -1.26 -4.88 113.62 114.68 1smg n SER 2 Ca 0.00 1.05 -0.25 0.00 1.01 0.00 0.00 58.87 60.68 1smg n SER 2 Cb 0.00 -1.26 -0.06 0.00 -1.01 0.00 0.00 64.21 61.88 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 5.24 2.16 -0.45 1.43 3.85 -1.26 -5.03 117.12 123.06 1smg n MET 3 Ca 0.23 -4.25 -0.25 0.00 -1.00 0.00 0.00 57.70 52.43 1smg n MET 3 Cb 0.21 -1.97 0.21 0.00 -1.05 0.00 0.00 33.22 30.63 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 0.49 0.00 -0.07 3.17 -2.24 -1.26 -4.58 114.28 109.78 1smg n THR 4 Ca 0.28 -0.12 -0.13 0.00 -2.27 0.00 0.00 64.05 61.81 1smg n THR 4 Cb 0.47 -0.72 -0.06 0.00 -2.10 0.00 0.00 70.33 67.92 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 -2.91 0.45 -0.59 3.42 5.19 -1.98 -1.53 116.42 118.48 1smg h ASP 5 Ca -0.38 -0.44 0.12 0.00 -0.62 0.00 0.00 57.03 55.72 1smg h ASP 5 Cb 1.10 -0.13 -0.03 0.00 0.18 0.00 0.00 39.33 40.45 1smg h ASP 5 CO 0.25 0.79 0.40 0.06 -3.12 0.00 0.00 179.24 177.63 1smg h GLN 6 N 0.12 0.26 0.00 3.56 3.07 -2.00 0.27 115.11 120.39 1smg h GLN 6 Ca 0.04 -0.02 -0.16 0.00 0.09 0.00 0.00 58.65 58.60 1smg h GLN 6 Cb 0.64 -0.06 -0.02 0.00 0.08 0.00 0.00 27.48 28.12 1smg h GLN 6 CO 0.04 0.17 -0.78 1.96 0.09 0.00 0.00 178.83 180.31 1smg h GLN 7 N 0.27 0.00 0.00 0.06 4.20 -1.80 -2.58 115.11 115.26 1smg h GLN 7 Ca 0.28 0.00 -0.11 0.00 0.06 0.00 0.00 58.65 58.88 1smg h GLN 7 Cb 0.74 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.50 1smg h GLN 7 CO -0.06 0.78 -0.55 0.00 -0.67 0.00 0.00 178.83 178.33 1smg h ALA 8 N 1.22 1.08 0.01 3.87 0.00 0.52 -3.01 119.26 122.96 1smg h ALA 8 Ca -0.01 -0.50 -0.24 0.00 0.00 0.00 0.00 54.91 54.16 1smg h ALA 8 Cb 1.51 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 19.18 1smg h ALA 8 CO 0.10 0.68 -1.24 0.93 0.00 0.00 0.00 179.25 179.72 1smg h GLU 9 N 0.00 0.02 0.65 0.00 5.08 -1.22 -2.68 114.58 116.45 1smg h GLU 9 Ca -0.01 -0.04 -0.03 0.00 -1.00 0.00 0.00 59.36 58.28 1smg h GLU 9 Cb 0.98 0.01 0.01 0.00 0.50 0.00 0.00 28.75 30.25 1smg h GLU 9 CO 0.07 0.87 -0.31 0.00 -1.00 0.00 0.00 179.01 178.63 1smg h ALA 10 N 0.96 -0.88 0.00 3.43 0.00 -1.33 -0.95 119.26 120.49 1smg h ALA 10 Ca -0.11 -0.19 -0.07 0.00 0.00 0.00 0.00 54.91 54.54 1smg h ALA 10 Cb 1.86 0.34 -0.01 0.00 0.00 0.00 0.00 17.79 19.98 1smg h ALA 10 CO 0.12 -0.99 -0.33 0.00 0.00 0.00 0.00 179.25 178.05 1smg h ARG 11 N -0.89 0.00 -0.39 0.00 3.08 -1.67 -1.41 114.38 113.10 1smg h ARG 11 Ca -0.09 0.00 -0.06 0.00 0.07 0.00 0.00 59.98 59.90 1smg h ARG 11 Cb 0.68 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.71 1smg h ARG 11 CO 0.15 0.33 -0.01 0.00 -1.07 0.00 0.00 179.97 179.37 1smg h ALA 12 N 1.67 1.25 0.00 0.04 0.00 -1.09 -2.60 119.26 118.54 1smg h ALA 12 Ca -0.00 -0.23 -0.07 0.00 0.00 0.00 0.00 54.91 54.61 1smg h ALA 12 Cb 0.69 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1smg h ALA 12 CO 0.04 0.50 -0.99 0.35 0.00 0.00 0.00 179.25 179.15 1smg h PHE 13 N 0.59 0.00 -3.57 0.00 3.57 -0.83 -3.44 116.94 113.26 1smg h PHE 13 Ca 0.12 0.00 -0.62 0.00 3.53 0.00 0.00 57.97 61.00 1smg h PHE 13 Cb 0.39 0.00 -0.13 0.00 2.79 0.00 0.00 35.95 39.00 1smg h PHE 13 CO 0.02 0.24 0.05 -0.51 -2.23 0.00 0.00 178.31 175.87 1smg s LEU 14 N -5.69 4.15 0.57 0.59 1.43 -0.56 -5.04 118.68 114.14 1smg s LEU 14 Ca -0.00 0.36 -0.19 0.00 -1.03 0.00 0.00 54.13 53.27 1smg s LEU 14 Cb 0.09 -2.71 -0.04 0.00 0.03 0.00 0.00 46.19 43.55 1smg s LEU 14 CO 0.78 -0.41 1.17 -0.44 0.23 0.00 0.00 176.35 177.68 1smg s SER 15 N 1.64 5.41 0.41 2.29 0.01 -1.26 -4.77 113.70 117.42 1smg s SER 15 Ca 0.22 2.29 0.18 0.00 1.31 0.00 0.00 55.95 59.96 1smg s SER 15 Cb -0.15 -2.59 1.09 0.00 0.21 0.00 0.00 66.02 64.58 1smg s SER 15 CO 0.11 -1.44 1.81 -0.08 0.41 0.00 0.00 173.24 174.06 1smg h GLU 16 N 1.00 0.39 -0.31 12.44 4.81 -1.96 0.36 114.58 131.31 1smg h GLU 16 Ca -0.50 -0.02 -0.13 0.00 -0.13 0.00 0.00 59.36 58.57 1smg h GLU 16 Cb 1.28 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 30.56 1smg h GLU 16 CO 0.56 0.26 -0.36 0.93 -0.73 0.00 0.00 179.01 179.67 1smg h GLU 17 N 0.41 0.70 0.00 1.92 3.07 -2.00 -1.85 114.58 116.82 1smg h GLU 17 Ca 0.53 -0.34 -0.08 0.00 -0.50 0.00 0.00 59.36 58.98 1smg h GLU 17 Cb 1.34 -0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 29.24 1smg h GLU 17 CO -0.23 0.94 -0.38 0.52 -1.40 0.00 0.00 179.01 178.47 1smg h MET 18 N 0.58 0.00 0.00 2.33 2.86 -0.68 -2.76 114.93 117.26 1smg h MET 18 Ca 0.06 0.00 -0.18 0.00 -2.06 0.00 0.00 59.70 57.52 1smg h MET 18 Cb 0.88 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 32.51 1smg h MET 18 CO 0.08 0.38 -0.86 0.82 1.06 0.00 0.00 176.91 178.38 1smg h ILE 19 N 0.00 1.37 0.00 -1.22 2.04 -0.93 -3.14 117.51 115.63 1smg h ILE 19 Ca -0.00 -2.96 -0.06 0.00 1.00 0.00 0.00 64.86 62.83 1smg h ILE 19 Cb 0.78 2.67 -0.01 0.00 -0.74 0.00 0.00 36.82 39.52 1smg h ILE 19 CO 0.05 0.78 -0.29 0.00 0.00 0.00 0.00 178.15 178.69 1smg h ALA 20 N 1.18 1.24 0.03 1.87 0.00 -1.04 -1.75 119.26 120.78 1smg h ALA 20 Ca -0.02 -0.26 -0.06 0.00 0.00 0.00 0.00 54.91 54.56 1smg h ALA 20 Cb 1.64 -0.05 0.01 0.00 0.00 0.00 0.00 17.79 19.39 1smg h ALA 20 CO 0.10 0.36 -0.25 0.93 0.00 0.00 0.00 179.25 180.40 1smg h GLU 21 N 0.00 0.13 -0.12 0.00 3.07 -1.53 -3.27 114.58 112.86 1smg h GLU 21 Ca -0.00 -0.17 -0.03 0.00 -0.50 0.00 0.00 59.36 58.66 1smg h GLU 21 Cb 0.63 0.06 -0.01 0.00 -0.84 0.00 0.00 28.75 28.58 1smg h GLU 21 CO 0.04 0.99 -0.05 0.74 -1.40 0.00 0.00 179.01 179.33 1smg h PHE 22 N -0.66 0.17 -0.30 4.33 0.04 -1.50 -1.41 116.94 117.61 1smg h PHE 22 Ca -0.04 -0.01 0.09 0.00 2.80 0.00 0.00 57.97 60.81 1smg h PHE 22 Cb 1.10 -0.05 -0.01 0.00 2.20 0.00 0.00 35.95 39.19 1smg h PHE 22 CO 0.22 0.23 0.33 -0.22 -0.60 0.00 0.00 178.31 178.26 1smg h LYS 23 N 0.17 0.00 0.00 1.51 1.63 -1.36 0.19 116.57 118.71 1smg h LYS 23 Ca 0.04 0.00 -0.22 0.00 -0.85 0.00 0.00 60.65 59.62 1smg h LYS 23 Cb 0.20 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 31.83 1smg h LYS 23 CO 0.01 0.00 -0.92 0.00 -3.45 0.00 0.00 179.45 175.09 1smg h ALA 24 N 1.63 0.42 0.00 5.00 0.00 -1.37 -3.16 119.26 121.77 1smg h ALA 24 Ca 0.14 -0.72 -0.14 0.00 0.00 0.00 0.00 54.91 54.20 1smg h ALA 24 Cb 0.79 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.52 1smg h ALA 24 CO -0.00 0.85 -0.66 0.00 0.00 0.00 0.00 179.25 179.44 1smg h ALA 25 N 0.82 0.91 0.71 0.00 0.00 -0.73 -3.22 119.26 117.76 1smg h ALA 25 Ca -0.07 -0.60 -0.03 0.00 0.00 0.00 0.00 54.91 54.21 1smg h ALA 25 Cb 1.55 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 19.24 1smg h ALA 25 CO 0.15 0.82 -0.38 0.35 0.00 0.00 0.00 179.25 180.19 1smg h PHE 26 N 0.00 -1.01 0.00 0.00 3.57 -1.30 -0.94 116.94 117.26 1smg h PHE 26 Ca -0.01 -0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.48 1smg h PHE 26 Cb 1.17 0.35 0.00 0.00 2.79 0.00 0.00 35.95 40.26 1smg h PHE 26 CO 0.00 -0.60 0.15 0.38 -2.23 0.00 0.00 178.31 176.01 1smg h ASP 27 N -1.02 0.00 0.39 0.41 3.04 -1.61 0.48 116.42 118.12 1smg h ASP 27 Ca -0.09 0.00 -0.28 0.00 -3.24 0.00 0.00 57.03 53.42 1smg h ASP 27 Cb 0.80 0.00 0.01 0.00 -1.04 0.00 0.00 39.33 39.10 1smg h ASP 27 CO 0.13 0.00 -1.19 -0.03 -2.04 0.00 0.00 179.24 176.11 1smg h MET 28 N 0.00 0.43 0.00 4.15 4.05 -1.19 -3.13 114.93 119.24 1smg h MET 28 Ca 0.00 -0.60 0.00 0.00 -0.28 0.00 0.00 59.70 58.82 1smg h MET 28 Cb 0.31 0.21 0.00 0.00 -0.80 0.00 0.00 31.60 31.31 1smg h MET 28 CO 0.00 1.25 0.00 1.19 0.23 0.00 0.00 176.91 179.58 1smg n PHE 29 N -3.67 0.07 -2.88 1.39 3.72 0.13 -4.61 117.46 111.60 1smg n PHE 29 Ca -0.10 0.02 -0.43 0.00 -0.05 0.00 0.00 57.45 56.89 1smg n PHE 29 Cb 0.97 -0.53 -0.04 0.00 -0.94 0.00 0.00 39.48 38.94 1smg n PHE 29 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 176.76 176.20 1smg s ASP 30 N -3.12 6.28 0.19 4.37 1.01 -1.00 -4.75 116.67 119.65 1smg s ASP 30 Ca 0.14 -0.60 0.09 0.00 0.71 0.00 0.00 52.55 52.89 1smg s ASP 30 Cb 0.18 -2.41 0.02 0.00 1.01 0.00 0.00 42.92 41.72 1smg s ASP 30 CO 0.53 -1.25 1.41 0.00 0.21 0.00 0.00 175.17 176.08 1smg h ALA 31 N 9.34 0.59 0.08 5.23 0.00 -1.85 -3.29 119.26 129.35 1smg h ALA 31 Ca -0.27 -0.74 -0.33 0.00 0.00 0.00 0.00 54.91 53.57 1smg h ALA 31 Cb 1.08 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.71 1smg h ALA 31 CO 1.10 1.02 -1.83 -0.44 0.00 0.00 0.00 179.25 179.10 1smg h ASP 32 N 0.00 0.25 0.00 0.00 3.32 -1.93 -3.48 116.42 114.57 1smg h ASP 32 Ca -0.01 -0.53 0.00 0.00 0.02 0.00 0.00 57.03 56.51 1smg h ASP 32 Cb 1.50 -0.08 0.00 0.00 0.22 0.00 0.00 39.33 40.97 1smg h ASP 32 CO 0.11 1.47 0.00 0.61 -1.72 0.00 0.00 179.24 179.71 1smg n GLY 33 N 1.78 1.02 0.12 2.75 0.00 -1.24 -4.97 105.19 104.66 1smg n GLY 33 Ca -0.24 -0.36 0.01 0.00 0.00 0.00 0.00 46.02 45.43 1smg n GLY 33 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1smg h GLY 34 N 0.00 0.00 0.00 -0.02 0.00 -1.94 -3.47 103.07 97.64 1smg h GLY 34 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1smg h GLY 34 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.15 1smg n GLY 35 N 1.26 1.94 3.39 4.60 0.00 -1.26 -5.11 105.19 110.00 1smg n GLY 35 Ca 0.01 0.00 -0.09 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 -2.00 -0.64 -0.18 1.61 -4.77 -1.26 -4.40 116.67 105.02 1smg s ASP 36 Ca 0.00 1.09 -0.07 0.00 -3.30 0.00 0.00 52.55 50.27 1smg s ASP 36 Cb 0.00 1.00 -0.04 0.00 -1.09 0.00 0.00 42.92 42.79 1smg s ASP 36 CO 0.00 -0.21 0.05 0.27 0.70 0.00 0.00 175.17 175.98 1smg s ILE 37 N 1.54 4.70 0.43 2.11 -4.36 -0.93 -4.76 121.20 119.93 1smg s ILE 37 Ca -0.09 -0.07 -0.24 0.00 -0.26 0.00 0.00 60.65 59.99 1smg s ILE 37 Cb -0.08 -3.11 -0.10 0.00 1.25 0.00 0.00 42.46 40.42 1smg s ILE 37 CO -0.15 0.46 1.04 -0.24 0.24 0.00 0.00 174.94 176.29 1smg n SER 38 N 3.58 1.40 0.15 4.36 2.88 -1.26 -3.05 113.62 121.67 1smg n SER 38 Ca -0.17 1.03 0.10 0.00 -1.33 0.00 0.00 58.87 58.51 1smg n SER 38 Cb 0.52 -1.37 0.54 0.00 -0.75 0.00 0.00 64.21 63.15 1smg n SER 38 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 1smg n THR 39 N -0.51 1.11 0.09 2.46 -2.24 -1.26 -1.12 114.28 112.81 1smg n THR 39 Ca 0.09 0.70 -0.06 0.00 -2.27 0.00 0.00 64.05 62.51 1smg n THR 39 Cb 0.39 -1.69 -0.00 0.00 -2.10 0.00 0.00 70.33 66.93 1smg n THR 39 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 1smg h LYS 40 N 0.00 0.08 -0.00 -0.78 1.79 -1.97 -3.02 116.57 112.67 1smg h LYS 40 Ca 0.00 -0.09 0.00 0.00 -2.18 0.00 0.00 60.65 58.38 1smg h LYS 40 Cb 0.02 0.03 0.00 0.00 -1.58 0.00 0.00 32.23 30.69 1smg h LYS 40 CO 0.00 0.89 -0.00 0.00 -1.08 0.00 0.00 179.45 179.25 1smg n ALA 41 N -2.42 2.63 -0.25 3.86 0.00 -0.28 -3.59 120.51 120.45 1smg n ALA 41 Ca -0.02 -0.19 -0.05 0.00 0.00 0.00 0.00 53.44 53.18 1smg n ALA 41 Cb 0.81 -1.49 0.10 0.00 0.00 0.00 0.00 19.45 18.86 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 0.08 1.03 -1.82 0.00 -0.00 -1.57 -1.89 115.31 111.15 1smg h LEU 42 Ca 0.00 -0.17 0.03 0.00 -0.00 0.00 0.00 57.88 57.74 1smg h LEU 42 Cb 0.11 -0.27 -0.01 0.00 -0.00 0.00 0.00 40.66 40.49 1smg h LEU 42 CO 0.00 0.93 0.18 1.23 -0.00 0.00 0.00 178.44 180.78 1smg h GLY 43 N 1.12 0.27 1.10 0.83 0.00 -1.78 -1.40 103.07 103.20 1smg h GLY 43 Ca 0.24 -0.09 -0.16 0.00 0.00 0.00 0.00 47.33 47.32 1smg h GLY 43 CO -0.02 0.08 -0.42 -0.84 0.00 0.00 0.00 176.54 175.34 1smg h THR 44 N 0.24 1.28 0.12 4.70 2.02 -1.58 -3.10 112.91 116.59 1smg h THR 44 Ca 0.11 -1.60 -0.00 0.00 0.77 0.00 0.00 66.41 65.68 1smg h THR 44 Cb 0.14 1.53 -0.00 0.00 -1.74 0.00 0.00 68.15 68.08 1smg h THR 44 CO -0.02 0.53 -0.08 0.58 0.37 0.00 0.00 175.52 176.90 1smg h VAL 45 N 0.65 0.83 -0.06 3.16 2.07 -1.02 -0.10 116.25 121.79 1smg h VAL 45 Ca 0.04 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.58 1smg h VAL 45 Cb 1.02 0.83 -0.00 0.00 -1.52 0.00 0.00 31.29 31.62 1smg h VAL 45 CO 0.10 0.00 0.39 0.24 0.02 0.00 0.00 177.57 178.32 1smg h MET 46 N -0.19 0.00 0.01 1.57 2.86 -1.42 -1.47 114.93 116.29 1smg h MET 46 Ca -0.01 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.63 1smg h MET 46 Cb 0.17 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.83 1smg h MET 46 CO 0.01 0.00 -0.00 0.00 1.06 0.00 0.00 176.91 177.97 1smg h ARG 47 N 0.00 -0.01 0.14 1.72 2.47 -0.81 2.13 114.38 120.02 1smg h ARG 47 Ca 0.03 0.00 0.01 0.00 -1.26 0.00 0.00 59.98 58.76 1smg h ARG 47 Cb 0.81 0.00 -0.03 0.00 -1.65 0.00 0.00 29.97 29.10 1smg h ARG 47 CO -0.00 -0.01 -0.39 0.00 0.56 0.00 0.00 179.97 180.13 1smg h MET 48 N -0.38 -0.58 -1.50 0.04 -0.00 -1.02 0.16 114.93 111.65 1smg h MET 48 Ca -0.00 0.04 0.44 0.00 -0.00 0.00 0.00 59.70 60.17 1smg h MET 48 Cb 0.01 0.13 -0.06 0.00 -0.00 0.00 0.00 31.60 31.68 1smg h MET 48 CO 0.00 -0.38 1.10 -0.07 -0.00 0.00 0.00 176.91 177.56 1smg h LEU 49 N -0.60 0.00 0.00 -0.10 3.38 -1.48 -3.44 115.31 113.07 1smg h LEU 49 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1smg h LEU 49 Cb 0.58 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.33 1smg h LEU 49 CO -0.18 0.00 0.00 0.61 0.09 0.00 0.00 178.44 178.96 1smg n GLY 50 N -1.83 0.87 3.65 0.83 0.00 0.56 -5.08 105.19 104.20 1smg n GLY 50 Ca 0.33 -0.60 -0.00 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.25 0.02 -0.65 1.61 2.00 0.72 -4.90 119.66 118.22 1smg s GLN 51 Ca 0.00 0.03 0.05 0.00 -2.00 0.00 0.00 55.36 53.45 1smg s GLN 51 Cb 0.00 0.01 0.21 0.00 0.80 0.00 0.00 33.01 34.02 1smg s GLN 51 CO 0.00 -0.00 0.59 0.09 -0.50 0.00 0.00 175.29 175.47 1smg n ASN 52 N 2.14 2.97 -4.80 6.67 3.02 -1.26 -2.70 115.26 121.30 1smg n ASN 52 Ca -0.13 -3.23 -0.35 0.00 -0.03 0.00 0.00 54.58 50.84 1smg n ASN 52 Cb 0.57 -0.70 -0.06 0.00 -0.61 0.00 0.00 39.78 38.97 1smg n ASN 52 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1smg s PRO 53 N -1.78 4.24 0.17 3.52 0.04 -1.26 -5.04 135.00 134.89 1smg s PRO 53 Ca 0.32 1.29 -0.26 0.00 0.04 0.00 0.00 61.00 62.39 1smg s PRO 53 Cb 0.05 -2.40 -0.08 0.00 0.04 0.00 0.00 34.50 32.12 1smg s PRO 53 CO -0.10 -0.03 0.80 -0.08 0.04 0.00 0.00 177.00 177.62 1smg s THR 54 N -1.90 4.35 0.31 1.26 -1.32 -1.26 -4.94 115.64 112.15 1smg s THR 54 Ca 0.59 1.76 0.04 0.00 -1.21 0.00 0.00 61.69 62.87 1smg s THR 54 Cb -0.15 -4.17 0.30 0.00 -1.51 0.00 0.00 72.50 66.97 1smg s THR 54 CO 0.20 0.50 1.85 0.07 -2.21 0.00 0.00 174.62 175.03 1smg h LYS 55 N 4.43 0.87 -1.04 7.08 2.10 -1.98 -0.11 116.57 127.92 1smg h LYS 55 Ca -0.46 -0.05 0.27 0.00 -2.00 0.00 0.00 60.65 58.40 1smg h LYS 55 Cb 1.21 -0.20 -0.09 0.00 -0.90 0.00 0.00 32.23 32.24 1smg h LYS 55 CO 0.67 0.58 0.67 0.93 -2.00 0.00 0.00 179.45 180.30 1smg h GLU 56 N 0.90 0.38 0.00 0.07 4.39 -2.01 0.19 114.58 118.50 1smg h GLU 56 Ca 0.47 -0.02 -0.15 0.00 0.34 0.00 0.00 59.36 60.00 1smg h GLU 56 Cb 0.54 -0.09 -0.03 0.00 -0.10 0.00 0.00 28.75 29.08 1smg h GLU 56 CO -0.24 0.25 -1.48 0.39 -1.16 0.00 0.00 179.01 176.77 1smg n GLU 57 N -4.63 0.63 0.25 2.33 -0.58 -0.16 -4.13 120.64 114.35 1smg n GLU 57 Ca 0.25 0.16 -0.10 0.00 -0.42 0.00 0.00 57.16 57.05 1smg n GLU 57 Cb 0.88 -1.77 -0.05 0.00 -0.57 0.00 0.00 31.44 29.94 1smg n GLU 57 CO 0.00 0.00 0.00 1.25 -0.48 0.00 0.00 177.13 177.90 1smg h LEU 58 N 0.00 -0.58 -0.97 -4.62 6.46 0.43 -2.01 115.31 114.04 1smg h LEU 58 Ca -0.16 0.02 0.30 0.00 -0.12 0.00 0.00 57.88 57.92 1smg h LEU 58 Cb 1.51 0.15 -0.17 0.00 -0.73 0.00 0.00 40.66 41.42 1smg h LEU 58 CO 0.03 -0.23 0.19 -2.24 -0.62 0.00 0.00 178.44 175.58 1smg h ASP 59 N -1.05 -0.18 -0.51 1.25 2.03 -1.39 0.93 116.42 117.49 1smg h ASP 59 Ca -0.07 0.26 -0.06 0.00 -0.73 0.00 0.00 57.03 56.43 1smg h ASP 59 Cb 0.52 0.38 -0.02 0.00 -0.83 0.00 0.00 39.33 39.39 1smg h ASP 59 CO 0.11 -0.32 0.09 0.00 -1.03 0.00 0.00 179.24 178.09 1smg h ALA 60 N 1.94 0.67 0.73 4.15 0.00 -1.70 -3.12 119.26 121.93 1smg h ALA 60 Ca 0.64 -0.23 -0.03 0.00 0.00 0.00 0.00 54.91 55.29 1smg h ALA 60 Cb 1.43 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 19.02 1smg h ALA 60 CO -0.82 0.40 -0.47 0.82 0.00 0.00 0.00 179.25 179.17 1smg h ILE 61 N 0.72 0.05 -1.80 0.00 2.04 0.16 -1.49 117.51 117.19 1smg h ILE 61 Ca 0.16 0.00 0.52 0.00 1.00 0.00 0.00 64.86 66.54 1smg h ILE 61 Cb 0.38 0.05 -0.07 0.00 -0.74 0.00 0.00 36.82 36.44 1smg h ILE 61 CO 0.01 0.00 1.29 0.40 0.00 0.00 0.00 178.15 179.85 1smg h ILE 62 N -1.14 0.09 0.40 -0.67 2.04 -1.19 0.25 117.51 117.30 1smg h ILE 62 Ca -0.10 -0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.74 1smg h ILE 62 Cb 0.92 0.09 0.00 0.00 -0.74 0.00 0.00 36.82 37.10 1smg h ILE 62 CO 0.08 0.00 -0.19 -0.08 0.00 0.00 0.00 178.15 177.96 1smg h GLU 63 N 0.00 -0.52 0.00 2.37 4.81 -1.21 -1.82 114.58 118.22 1smg h GLU 63 Ca 0.86 0.04 0.00 0.00 -0.13 0.00 0.00 59.36 60.13 1smg h GLU 63 Cb 3.44 0.12 0.00 0.00 0.63 0.00 0.00 28.75 32.94 1smg h GLU 63 CO -0.02 -0.21 0.00 0.39 -0.73 0.00 0.00 179.01 178.44 1smg n GLU 64 N -5.20 0.10 -0.01 1.92 1.02 0.82 -2.48 120.64 116.80 1smg n GLU 64 Ca -0.10 0.23 -0.22 0.00 -0.02 0.00 0.00 57.16 57.06 1smg n GLU 64 Cb 0.29 -1.50 -0.14 0.00 -0.02 0.00 0.00 31.44 30.07 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 -1.36 1.74 -1.92 2.62 0.31 -0.75 -4.42 118.33 114.56 1smg n VAL 65 Ca 0.04 -0.55 -0.42 0.00 -0.01 0.00 0.00 64.34 63.40 1smg n VAL 65 Cb 0.09 -1.78 -0.00 0.00 -0.91 0.00 0.00 33.84 31.24 1smg n VAL 65 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1smg n ASP 66 N -3.64 4.96 0.19 4.52 8.00 -0.72 -4.67 116.55 125.19 1smg n ASP 66 Ca -0.32 -2.93 0.14 0.00 0.71 0.00 0.00 54.79 52.39 1smg n ASP 66 Cb 0.99 -1.57 0.64 0.00 -0.02 0.00 0.00 41.12 41.16 1smg n ASP 66 CO 0.00 0.00 0.00 -0.33 -0.39 0.00 0.00 177.20 176.48 1smg h GLU 67 N 5.74 0.00 0.00 -1.24 4.39 -1.77 -2.03 114.58 119.67 1smg h GLU 67 Ca 0.54 0.00 -0.10 0.00 0.34 0.00 0.00 59.36 60.15 1smg h GLU 67 Cb 0.58 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.22 1smg h GLU 67 CO 1.77 0.00 -1.97 -0.40 -1.16 0.00 0.00 179.01 177.25 1smg n ASP 68 N -2.48 0.13 -0.31 1.42 5.68 -1.26 -4.98 116.55 114.75 1smg n ASP 68 Ca 0.00 0.05 -0.02 0.00 -0.50 0.00 0.00 54.79 54.32 1smg n ASP 68 Cb 0.16 1.52 -0.00 0.00 -1.14 0.00 0.00 41.12 41.66 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 1.38 0.32 0.00 6.12 0.00 -0.76 -4.90 105.19 107.34 1smg n GLY 69 Ca -0.11 -0.78 0.09 0.00 0.00 0.00 0.00 46.02 45.22 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 1.52 0.00 0.00 1.61 3.41 -1.26 -4.83 113.62 114.07 1smg n SER 70 Ca -0.02 0.38 0.00 0.00 -0.26 0.00 0.00 58.87 58.97 1smg n SER 70 Cb 0.52 -0.45 0.00 0.00 -0.26 0.00 0.00 64.21 64.02 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 0.31 0.48 3.19 5.00 0.00 -1.26 -4.97 105.19 107.94 1smg n GLY 71 Ca 0.05 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.99 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 -2.21 0.15 0.03 2.61 -4.23 -1.26 -4.67 115.64 106.06 1smg s THR 72 Ca 0.00 -1.52 0.06 0.00 -1.18 0.00 0.00 61.69 59.05 1smg s THR 72 Cb 0.00 -1.59 -0.03 0.00 1.34 0.00 0.00 72.50 72.21 1smg s THR 72 CO 0.00 -0.66 -0.16 -0.63 -0.54 0.00 0.00 174.62 172.63 1smg s ILE 73 N -3.93 2.97 0.35 2.99 -1.09 -1.17 -4.92 121.20 116.41 1smg s ILE 73 Ca 0.11 -1.10 0.09 0.00 -2.23 0.00 0.00 60.65 57.52 1smg s ILE 73 Cb 0.06 -2.26 -0.06 0.00 -1.58 0.00 0.00 42.46 38.62 1smg s ILE 73 CO -0.07 0.35 -0.01 1.51 -1.23 0.00 0.00 174.94 175.49 1smg s ASP 74 N -1.44 4.05 0.57 3.58 -4.77 -1.26 -2.20 116.67 115.20 1smg s ASP 74 Ca 0.15 -1.07 0.32 0.00 -3.30 0.00 0.00 52.55 48.65 1smg s ASP 74 Cb -0.11 -0.47 1.42 0.00 -1.09 0.00 0.00 42.92 42.67 1smg s ASP 74 CO 0.06 -0.25 1.76 0.15 0.70 0.00 0.00 175.17 177.58 1smg h PHE 75 N 1.85 0.00 0.01 2.11 3.57 -2.00 0.39 116.94 122.87 1smg h PHE 75 Ca -0.43 0.00 -0.27 0.00 3.53 0.00 0.00 57.97 60.81 1smg h PHE 75 Cb 1.25 0.00 0.02 0.00 2.79 0.00 0.00 35.95 40.01 1smg h PHE 75 CO 0.72 0.00 -1.06 0.93 -2.23 0.00 0.00 178.31 176.67 1smg h GLU 76 N 0.00 0.66 0.00 1.11 4.39 -1.96 -3.17 114.58 115.62 1smg h GLU 76 Ca 0.41 -0.73 0.00 0.00 0.34 0.00 0.00 59.36 59.38 1smg h GLU 76 Cb 1.95 0.21 0.00 0.00 -0.10 0.00 0.00 28.75 30.81 1smg h GLU 76 CO -0.00 1.31 0.00 0.93 -1.16 0.00 0.00 179.01 180.09 1smg h GLU 77 N 0.37 0.00 0.02 2.33 5.08 -0.68 -3.25 114.58 118.46 1smg h GLU 77 Ca -0.13 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.23 1smg h GLU 77 Cb 1.71 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.96 1smg h GLU 77 CO 0.21 0.00 -0.01 0.35 -1.00 0.00 0.00 179.01 178.55 1smg h PHE 78 N 0.00 -0.03 -0.55 4.33 3.57 -1.08 -2.43 116.94 120.75 1smg h PHE 78 Ca 0.00 -0.00 0.16 0.00 3.53 0.00 0.00 57.97 61.66 1smg h PHE 78 Cb 0.78 0.01 -0.02 0.00 2.79 0.00 0.00 35.95 39.51 1smg h PHE 78 CO 0.00 0.35 0.51 -0.07 -2.23 0.00 0.00 178.31 176.87 1smg h LEU 79 N -0.41 0.00 0.26 0.59 3.38 -1.58 -0.82 115.31 116.72 1smg h LEU 79 Ca -0.00 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 1smg h LEU 79 Cb 0.39 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.14 1smg h LEU 79 CO 0.01 0.00 -0.12 0.58 0.09 0.00 0.00 178.44 178.99 1smg h VAL 80 N 0.00 0.68 -0.21 1.22 2.07 -1.54 -1.72 116.25 116.75 1smg h VAL 80 Ca 0.26 -0.85 0.06 0.00 0.82 0.00 0.00 66.70 66.99 1smg h VAL 80 Cb 1.28 1.08 -0.01 0.00 -1.52 0.00 0.00 31.29 32.12 1smg h VAL 80 CO -0.00 0.15 0.17 0.24 0.02 0.00 0.00 177.57 178.14 1smg h MET 81 N -0.86 0.00 0.03 1.57 2.86 -0.94 0.03 114.93 117.62 1smg h MET 81 Ca -0.04 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.60 1smg h MET 81 Cb 0.51 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.17 1smg h MET 81 CO 0.06 0.00 -0.01 1.98 1.06 0.00 0.00 176.91 179.99 1smg h MET 82 N 0.00 -0.04 0.00 1.72 -1.53 -1.16 -3.19 114.93 110.73 1smg h MET 82 Ca 0.10 0.00 0.00 0.00 -3.44 0.00 0.00 59.70 56.36 1smg h MET 82 Cb 0.43 0.01 0.00 0.00 -0.55 0.00 0.00 31.60 31.49 1smg h MET 82 CO -0.00 -0.02 0.31 0.28 0.14 0.00 0.00 176.91 177.62 1smg h VAL 83 N -0.08 0.00 -0.59 -5.77 2.07 -1.22 -0.18 116.25 110.48 1smg h VAL 83 Ca -0.00 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.52 1smg h VAL 83 Cb 0.03 0.65 -0.03 0.00 -1.52 0.00 0.00 31.29 30.42 1smg h VAL 83 CO 0.01 0.00 0.37 -0.09 0.02 0.00 0.00 177.57 177.88 1smg h ARG 84 N 0.00 0.80 -1.29 1.57 9.65 -0.97 -3.36 114.38 120.77 1smg h ARG 84 Ca 0.00 -0.06 -0.40 0.00 -1.10 0.00 0.00 59.98 58.41 1smg h ARG 84 Cb 0.62 -0.17 -0.31 0.00 -1.39 0.00 0.00 29.97 28.72 1smg h ARG 84 CO 0.00 0.56 -0.92 1.04 2.80 0.00 0.00 179.97 183.44 1smg n GLN 85 N -4.64 0.95 0.00 0.20 1.13 -0.17 -4.89 117.38 109.97 1smg n GLN 85 Ca 0.04 -2.84 0.00 0.00 -1.94 0.00 0.00 57.00 52.26 1smg n GLN 85 Cb 0.04 -1.44 0.00 0.00 0.11 0.00 0.00 30.24 28.95 1smg n GLN 85 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1smg n MET 86 N 0.48 -0.32 0.00 -1.09 0.00 -0.68 -4.69 117.12 110.83 1smg n MET 86 Ca 0.18 -0.24 0.12 0.00 0.00 0.00 0.00 57.70 57.76 1smg n MET 86 Cb 0.66 -0.73 0.14 0.00 0.00 0.00 0.00 33.22 33.29 1smg n MET 86 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 175.97 177.60 1smg n LYS 87 N -0.02 0.59 -3.29 3.17 5.02 -1.26 -5.00 118.16 117.37 1smg n LYS 87 Ca 0.00 -0.43 -0.17 0.00 -2.02 0.00 0.00 58.31 55.69 1smg n LYS 87 Cb 0.12 -1.49 0.01 0.00 -0.02 0.00 0.00 35.03 33.65 1smg n LYS 87 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 1smg n GLU 88 N -0.83 -1.79 -3.69 1.97 1.02 -1.26 -4.93 120.64 111.13 1smg n GLU 88 Ca 0.08 1.46 -0.29 0.00 -0.02 0.00 0.00 57.16 58.39 1smg n GLU 88 Cb 0.38 -4.04 -0.10 0.00 -0.02 0.00 0.00 31.44 27.66 1smg n GLU 88 CO 0.00 0.00 0.00 -0.40 1.18 0.00 0.00 177.13 177.91 1smg n ASP 89 N -1.24 3.51 0.00 1.62 5.68 -1.26 -5.25 116.55 119.61 1smg n ASP 89 Ca -0.07 -3.29 0.00 0.00 -0.50 0.00 0.00 54.79 50.93 1smg n ASP 89 Cb 0.58 -0.78 0.00 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