#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 2.54 -4.32 0.00 3.41 -1.26 -4.95 113.62 109.04 1smg n SER 2 Ca 0.00 -2.83 -0.36 0.00 -0.26 0.00 0.00 58.87 55.42 1smg n SER 2 Cb 0.00 -0.48 -0.06 0.00 -0.26 0.00 0.00 64.21 63.41 1smg n SER 2 CO 0.00 0.00 0.00 0.80 -0.16 0.00 0.00 175.04 175.68 1smg n MET 3 N -0.38 -1.87 -1.68 4.33 0.00 -1.26 -4.82 117.12 111.44 1smg n MET 3 Ca 0.19 0.24 -0.38 0.00 -0.00 0.00 0.00 57.70 57.74 1smg n MET 3 Cb 0.80 -4.55 0.05 0.00 0.00 0.00 0.00 33.22 29.52 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 -4.33 3.95 0.32 1.12 -2.24 -1.26 -4.84 114.28 107.01 1smg n THR 4 Ca -0.05 -0.50 0.14 0.00 -2.27 0.00 0.00 64.05 61.37 1smg n THR 4 Cb 0.55 -1.40 0.64 0.00 -2.10 0.00 0.00 70.33 68.02 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 0.88 0.00 -0.41 3.42 5.19 -1.99 -2.97 116.42 120.54 1smg h ASP 5 Ca -0.49 0.00 0.05 0.00 -0.62 0.00 0.00 57.03 55.97 1smg h ASP 5 Cb 1.34 0.00 -0.05 0.00 0.18 0.00 0.00 39.33 40.80 1smg h ASP 5 CO 0.54 0.00 0.13 1.56 -3.12 0.00 0.00 179.24 178.34 1smg h GLN 6 N 0.00 0.27 0.00 3.56 1.08 -1.98 -0.27 115.11 117.77 1smg h GLN 6 Ca 0.00 -0.02 -0.02 0.00 -1.45 0.00 0.00 58.65 57.17 1smg h GLN 6 Cb 0.30 -0.06 -0.00 0.00 -0.05 0.00 0.00 27.48 27.67 1smg h GLN 6 CO 0.00 0.18 -0.07 1.96 -0.95 0.00 0.00 178.83 179.95 1smg h GLN 7 N 0.28 0.00 -0.09 1.46 4.20 -1.87 -2.94 115.11 116.15 1smg h GLN 7 Ca 0.19 0.00 -0.13 0.00 0.06 0.00 0.00 58.65 58.77 1smg h GLN 7 Cb 0.20 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.97 1smg h GLN 7 CO -0.21 0.07 -0.54 0.00 -0.67 0.00 0.00 178.83 177.48 1smg h ALA 8 N 1.93 0.92 0.19 3.87 0.00 -1.12 -1.85 119.26 123.20 1smg h ALA 8 Ca -0.00 -0.50 -0.31 0.00 0.00 0.00 0.00 54.91 54.09 1smg h ALA 8 Cb 0.87 -0.09 0.02 0.00 0.00 0.00 0.00 17.79 18.60 1smg h ALA 8 CO 0.01 0.68 -1.43 1.49 0.00 0.00 0.00 179.25 180.00 1smg h GLU 9 N 0.20 0.40 -0.00 0.00 4.81 -1.17 -2.46 114.58 116.35 1smg h GLU 9 Ca 0.00 -0.69 -0.00 0.00 -0.13 0.00 0.00 59.36 58.54 1smg h GLU 9 Cb 1.02 0.26 -0.00 0.00 0.63 0.00 0.00 28.75 30.65 1smg h GLU 9 CO 0.08 1.32 0.00 0.00 -0.73 0.00 0.00 179.01 179.68 1smg h ALA 10 N 0.34 0.00 0.00 2.92 0.00 -1.49 -1.78 119.26 119.26 1smg h ALA 10 Ca -0.22 -0.14 -0.03 0.00 0.00 0.00 0.00 54.91 54.53 1smg h ALA 10 Cb 2.08 -0.00 -0.00 0.00 0.00 0.00 0.00 17.79 19.87 1smg h ALA 10 CO 0.23 -0.36 -0.12 -0.09 0.00 0.00 0.00 179.25 178.91 1smg h ARG 11 N -0.27 0.00 -0.02 0.00 2.43 -1.46 -0.77 114.38 114.29 1smg h ARG 11 Ca 0.00 0.00 -0.19 0.00 -0.81 0.00 0.00 59.98 58.98 1smg h ARG 11 Cb 0.28 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.82 1smg h ARG 11 CO 0.00 0.12 -0.82 0.00 -1.51 0.00 0.00 179.97 177.76 1smg h ALA 12 N 1.88 0.54 0.00 2.80 0.00 -1.08 -3.21 119.26 120.19 1smg h ALA 12 Ca -0.00 -0.67 -0.10 0.00 0.00 0.00 0.00 54.91 54.14 1smg h ALA 12 Cb 0.52 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.23 1smg h ALA 12 CO 0.02 0.84 -1.08 0.35 0.00 0.00 0.00 179.25 179.37 1smg h PHE 13 N 0.18 0.00 -2.99 0.00 3.57 -0.97 -3.46 116.94 113.28 1smg h PHE 13 Ca -0.04 0.00 -0.61 0.00 3.53 0.00 0.00 57.97 60.84 1smg h PHE 13 Cb 1.43 0.00 -0.05 0.00 2.79 0.00 0.00 35.95 40.11 1smg h PHE 13 CO 0.04 0.36 -0.24 -0.51 -2.23 0.00 0.00 178.31 175.73 1smg s LEU 14 N -5.77 4.45 0.33 0.59 1.43 -0.33 -5.09 118.68 114.29 1smg s LEU 14 Ca -0.01 0.88 0.02 0.00 -1.03 0.00 0.00 54.13 54.00 1smg s LEU 14 Cb 0.09 -2.60 -0.03 0.00 0.03 0.00 0.00 46.19 43.68 1smg s LEU 14 CO 0.79 0.31 0.50 -0.55 0.23 0.00 0.00 176.35 177.63 1smg s SER 15 N -1.20 6.21 0.51 2.29 0.15 -1.26 -4.78 113.70 115.62 1smg s SER 15 Ca 0.24 0.26 0.22 0.00 0.70 0.00 0.00 55.95 57.38 1smg s SER 15 Cb -0.16 -1.84 1.32 0.00 -1.71 0.00 0.00 66.02 63.63 1smg s SER 15 CO 0.13 -0.29 2.01 -0.33 1.20 0.00 0.00 173.24 175.95 1smg h GLU 16 N 0.84 0.07 -0.19 5.44 5.08 -1.98 0.15 114.58 123.98 1smg h GLU 16 Ca -0.50 -0.00 -0.12 0.00 -1.00 0.00 0.00 59.36 57.74 1smg h GLU 16 Cb 1.23 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.45 1smg h GLU 16 CO 0.60 0.04 -0.39 0.93 -1.00 0.00 0.00 179.01 179.19 1smg h GLU 17 N 0.07 0.44 0.23 2.33 5.08 -2.00 -2.28 114.58 118.46 1smg h GLU 17 Ca 0.24 -0.21 -0.01 0.00 -1.00 0.00 0.00 59.36 58.37 1smg h GLU 17 Cb 0.85 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.10 1smg h GLU 17 CO -0.02 0.76 -0.11 0.52 -1.00 0.00 0.00 179.01 179.16 1smg h MET 18 N 0.37 -0.30 -0.27 2.33 2.86 -1.11 -3.13 114.93 115.68 1smg h MET 18 Ca 0.03 0.02 0.08 0.00 -2.06 0.00 0.00 59.70 57.77 1smg h MET 18 Cb 0.85 0.07 -0.01 0.00 0.06 0.00 0.00 31.60 32.57 1smg h MET 18 CO 0.07 -0.02 0.40 0.82 1.06 0.00 0.00 176.91 179.24 1smg h ILE 19 N -1.01 0.26 -0.40 -1.22 2.04 -1.39 0.96 117.51 116.76 1smg h ILE 19 Ca -0.03 0.00 -0.09 0.00 1.00 0.00 0.00 64.86 65.73 1smg h ILE 19 Cb 0.42 0.66 -0.01 0.00 -0.74 0.00 0.00 36.82 37.14 1smg h ILE 19 CO 0.05 0.00 -0.12 0.00 0.00 0.00 0.00 178.15 178.08 1smg h ALA 20 N 1.46 0.56 -0.00 1.87 0.00 -1.36 -1.74 119.26 120.04 1smg h ALA 20 Ca 0.13 -0.33 -0.02 0.00 0.00 0.00 0.00 54.91 54.69 1smg h ALA 20 Cb 0.92 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.57 1smg h ALA 20 CO -0.00 0.45 -0.07 0.93 0.00 0.00 0.00 179.25 180.55 1smg h GLU 21 N 0.61 0.06 -0.97 0.00 4.39 -0.82 -3.24 114.58 114.61 1smg h GLU 21 Ca 0.10 -0.06 0.16 0.00 0.34 0.00 0.00 59.36 59.90 1smg h GLU 21 Cb 0.65 0.01 -0.09 0.00 -0.10 0.00 0.00 28.75 29.23 1smg h GLU 21 CO 0.04 0.79 0.61 0.74 -1.16 0.00 0.00 179.01 180.04 1smg h PHE 22 N -0.65 0.98 -0.91 4.33 0.04 -1.40 0.01 116.94 119.34 1smg h PHE 22 Ca -0.01 0.03 0.20 0.00 2.80 0.00 0.00 57.97 60.99 1smg h PHE 22 Cb 0.82 -0.31 -0.11 0.00 2.20 0.00 0.00 35.95 38.55 1smg h PHE 22 CO 0.18 0.31 0.47 -0.22 -0.60 0.00 0.00 178.31 178.45 1smg h LYS 23 N 0.79 0.53 -0.70 1.51 1.63 -1.33 0.16 116.57 119.16 1smg h LYS 23 Ca 0.51 -0.03 0.06 0.00 -0.85 0.00 0.00 60.65 60.34 1smg h LYS 23 Cb 0.75 -0.12 -0.06 0.00 -0.60 0.00 0.00 32.23 32.21 1smg h LYS 23 CO -0.28 0.35 0.40 0.00 -3.45 0.00 0.00 179.45 176.47 1smg h ALA 24 N 1.65 0.95 -0.44 5.00 0.00 -1.08 -1.42 119.26 123.92 1smg h ALA 24 Ca 0.54 0.01 -0.09 0.00 0.00 0.00 0.00 54.91 55.37 1smg h ALA 24 Cb 0.93 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.56 1smg h ALA 24 CO -0.45 0.08 -0.10 0.00 0.00 0.00 0.00 179.25 178.78 1smg h ALA 25 N 1.36 1.00 0.63 0.00 0.00 -0.76 -2.82 119.26 118.67 1smg h ALA 25 Ca 0.32 -0.31 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 1smg h ALA 25 Cb 0.19 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1smg h ALA 25 CO -0.18 0.60 -0.45 0.35 0.00 0.00 0.00 179.25 179.56 1smg h PHE 26 N 0.71 -1.22 0.00 0.00 3.57 -0.28 0.20 116.94 119.92 1smg h PHE 26 Ca 0.12 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.62 1smg h PHE 26 Cb 0.58 0.45 0.00 0.00 2.79 0.00 0.00 35.95 39.77 1smg h PHE 26 CO 0.03 -0.65 0.17 0.38 -2.23 0.00 0.00 178.31 176.00 1smg h ASP 27 N -1.04 0.00 -0.30 0.41 3.04 -1.40 0.09 116.42 117.22 1smg h ASP 27 Ca -0.08 0.00 -0.17 0.00 -3.24 0.00 0.00 57.03 53.55 1smg h ASP 27 Cb 0.86 0.00 -0.00 0.00 -1.04 0.00 0.00 39.33 39.15 1smg h ASP 27 CO 0.04 0.00 -0.44 -0.03 -2.04 0.00 0.00 179.24 176.76 1smg h MET 28 N 0.00 0.87 0.00 4.15 4.05 -0.69 -2.69 114.93 120.61 1smg h MET 28 Ca 0.00 -0.48 0.00 0.00 -0.28 0.00 0.00 59.70 58.94 1smg h MET 28 Cb 0.34 0.03 0.00 0.00 -0.80 0.00 0.00 31.60 31.17 1smg h MET 28 CO 0.00 1.13 0.00 1.19 0.23 0.00 0.00 176.91 179.46 1smg n PHE 29 N -4.03 0.06 -3.41 1.39 3.72 0.00 -4.29 117.46 110.90 1smg n PHE 29 Ca -0.03 0.02 -0.43 0.00 -0.05 0.00 0.00 57.45 56.96 1smg n PHE 29 Cb 0.57 -0.53 -0.02 0.00 -0.94 0.00 0.00 39.48 38.57 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 -3.09 7.00 0.21 4.37 1.01 -1.02 -4.80 116.67 120.35 1smg s ASP 30 Ca 0.14 -3.60 0.01 0.00 0.71 0.00 0.00 52.55 49.81 1smg s ASP 30 Cb 0.19 -2.14 0.16 0.00 1.01 0.00 0.00 42.92 42.14 1smg s ASP 30 CO 0.53 -0.27 1.51 0.00 0.21 0.00 0.00 175.17 177.15 1smg h ALA 31 N 6.55 0.74 0.00 5.23 0.00 -1.76 -2.87 119.26 127.16 1smg h ALA 31 Ca 0.17 -0.55 0.00 0.00 0.00 0.00 0.00 54.91 54.53 1smg h ALA 31 Cb 0.87 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.58 1smg h ALA 31 CO 0.97 0.72 -0.30 -3.47 0.00 0.00 0.00 179.25 177.17 1smg n ASP 32 N -3.89 0.46 -1.51 0.00 2.03 -1.26 -4.94 116.55 107.43 1smg n ASP 32 Ca -0.03 0.19 -0.04 0.00 0.52 0.00 0.00 54.79 55.43 1smg n ASP 32 Cb 0.63 -0.16 0.02 0.00 -0.72 0.00 0.00 41.12 40.89 1smg n ASP 32 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1smg n GLY 33 N 1.43 0.32 0.42 0.27 0.00 -1.08 -4.93 105.19 101.62 1smg n GLY 33 Ca 0.05 -0.36 0.12 0.00 0.00 0.00 0.00 46.02 45.83 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 -1.00 -0.07 2.74 -0.02 0.00 -1.26 -4.88 105.19 100.71 1smg n GLY 34 Ca -0.05 -0.38 0.00 0.00 0.00 0.00 0.00 46.02 45.58 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 1.11 0.36 3.59 -0.02 0.00 -1.26 -4.93 105.19 104.04 1smg n GLY 35 Ca 0.18 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.08 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 -2.17 -0.52 0.21 1.61 1.47 -1.26 -3.95 116.67 112.06 1smg s ASP 36 Ca 0.00 0.77 0.11 0.00 1.18 0.00 0.00 52.55 54.61 1smg s ASP 36 Cb 0.00 0.70 -0.05 0.00 -0.34 0.00 0.00 42.92 43.24 1smg s ASP 36 CO 0.00 -0.33 -0.23 -0.51 0.68 0.00 0.00 175.17 174.78 1smg s ILE 37 N -0.52 2.41 0.51 2.11 -1.16 -0.83 -4.86 121.20 118.86 1smg s ILE 37 Ca -0.02 -2.11 -0.18 0.00 -0.51 0.00 0.00 60.65 57.83 1smg s ILE 37 Cb -0.02 -2.18 -0.08 0.00 0.61 0.00 0.00 42.46 40.79 1smg s ILE 37 CO 0.01 -0.18 1.01 -0.94 -2.81 0.00 0.00 174.94 172.03 1smg s SER 38 N -2.87 6.42 0.19 4.50 1.04 -1.26 -1.56 113.70 120.16 1smg s SER 38 Ca 0.23 1.76 0.19 0.00 0.48 0.00 0.00 55.95 58.61 1smg s SER 38 Cb -0.07 -2.54 0.85 0.00 0.10 0.00 0.00 66.02 64.36 1smg s SER 38 CO 0.11 -0.72 1.59 0.35 0.98 0.00 0.00 173.24 175.54 1smg n THR 39 N -1.29 1.01 0.19 2.02 -2.24 -1.26 -2.05 114.28 110.65 1smg n THR 39 Ca 0.08 0.35 0.04 0.00 -2.27 0.00 0.00 64.05 62.25 1smg n THR 39 Cb 0.53 -1.26 0.44 0.00 -2.10 0.00 0.00 70.33 67.95 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 0.07 0.00 -0.78 1.79 -1.93 -1.99 116.57 113.73 1smg h LYS 40 Ca 0.00 -0.02 0.00 0.00 -2.18 0.00 0.00 60.65 58.45 1smg h LYS 40 Cb 0.24 -0.01 0.00 0.00 -1.58 0.00 0.00 32.23 30.88 1smg h LYS 40 CO 0.00 0.28 -0.83 0.00 -1.08 0.00 0.00 179.45 177.81 1smg h ALA 41 N 1.73 0.54 -1.54 3.86 0.00 -1.80 -3.35 119.26 118.70 1smg h ALA 41 Ca 0.01 0.00 0.46 0.00 0.00 0.00 0.00 54.91 55.38 1smg h ALA 41 Cb 0.41 0.00 -0.08 0.00 0.00 0.00 0.00 17.79 18.12 1smg h ALA 41 CO 0.03 0.00 1.09 -0.07 0.00 0.00 0.00 179.25 180.29 1smg h LEU 42 N 0.00 0.07 0.38 0.00 -0.00 -1.37 0.37 115.31 114.77 1smg h LEU 42 Ca 0.00 0.03 -0.01 0.00 -0.00 0.00 0.00 57.88 57.90 1smg h LEU 42 Cb 0.91 0.03 -0.01 0.00 -0.00 0.00 0.00 40.66 41.59 1smg h LEU 42 CO 0.00 -0.03 -0.24 1.23 -0.00 0.00 0.00 178.44 179.40 1smg h GLY 43 N 0.04 -0.62 2.00 0.83 0.00 -1.72 -1.36 103.07 102.23 1smg h GLY 43 Ca 0.78 0.26 -0.03 0.00 0.00 0.00 0.00 47.33 48.34 1smg h GLY 43 CO -0.11 -0.24 -0.15 -0.84 0.00 0.00 0.00 176.54 175.21 1smg h THR 44 N -0.59 0.85 -0.82 4.70 2.02 -0.58 -2.14 112.91 116.35 1smg h THR 44 Ca -0.04 -0.55 -0.04 0.00 0.77 0.00 0.00 66.41 66.55 1smg h THR 44 Cb 0.49 1.32 -0.04 0.00 -1.74 0.00 0.00 68.15 68.18 1smg h THR 44 CO 0.04 0.14 0.36 0.58 0.37 0.00 0.00 175.52 177.01 1smg h VAL 45 N 0.00 1.26 0.76 3.16 2.07 -0.30 -1.83 116.25 121.38 1smg h VAL 45 Ca -0.00 -0.79 -0.04 0.00 0.82 0.00 0.00 66.70 66.69 1smg h VAL 45 Cb 0.31 0.25 0.01 0.00 -1.52 0.00 0.00 31.29 30.34 1smg h VAL 45 CO 0.02 0.33 -0.37 0.24 0.02 0.00 0.00 177.57 177.81 1smg h MET 46 N 1.19 -0.99 -0.31 1.57 2.86 -0.61 -1.88 114.93 116.75 1smg h MET 46 Ca 0.28 0.07 0.09 0.00 -2.06 0.00 0.00 59.70 58.08 1smg h MET 46 Cb 0.18 0.22 -0.01 0.00 0.06 0.00 0.00 31.60 32.05 1smg h MET 46 CO -0.03 -0.66 0.49 0.00 1.06 0.00 0.00 176.91 177.77 1smg h ARG 47 N -1.11 0.00 0.01 1.72 3.08 -1.51 0.22 114.38 116.79 1smg h ARG 47 Ca -0.10 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 59.95 1smg h ARG 47 Cb 0.79 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.84 1smg h ARG 47 CO 0.17 0.00 -0.00 0.52 -1.07 0.00 0.00 179.97 179.59 1smg h MET 48 N 0.00 -0.01 0.02 0.04 2.86 -0.61 -3.38 114.93 113.85 1smg h MET 48 Ca 0.15 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.79 1smg h MET 48 Cb 1.12 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.78 1smg h MET 48 CO -0.00 0.58 -0.01 -0.07 1.06 0.00 0.00 176.91 178.47 1smg h LEU 49 N -0.60 -0.02 0.00 1.22 3.38 -0.26 -3.49 115.31 115.53 1smg h LEU 49 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1smg h LEU 49 Cb 0.59 0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.35 1smg h LEU 49 CO 0.00 0.01 0.00 0.61 0.09 0.00 0.00 178.44 179.15 1smg n GLY 50 N 1.18 1.00 3.51 0.83 0.00 -0.41 -5.11 105.19 106.19 1smg n GLY 50 Ca -0.00 -0.07 -0.48 0.00 0.00 0.00 0.00 46.02 45.46 1smg n GLY 50 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1smg n GLN 51 N 0.00 0.70 -3.19 1.61 3.00 -1.25 -4.85 117.38 113.38 1smg n GLN 51 Ca 0.00 0.25 -0.22 0.00 -0.01 0.00 0.00 57.00 57.01 1smg n GLN 51 Cb 0.00 -1.54 -0.05 0.00 0.00 0.00 0.00 30.24 28.64 1smg n GLN 51 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.06 177.15 1smg n ASN 52 N 1.74 1.12 -3.49 1.08 5.03 -1.26 -4.25 115.26 115.23 1smg n ASN 52 Ca 0.15 -2.96 -0.24 0.00 0.87 0.00 0.00 54.58 52.40 1smg n ASN 52 Cb 0.25 -0.63 0.17 0.00 -1.02 0.00 0.00 39.78 38.55 1smg n ASN 52 CO 0.00 0.00 0.00 -0.81 -1.83 0.00 0.00 177.26 174.62 1smg n PRO 53 N 0.83 -1.37 -3.34 3.52 -0.04 -1.26 -5.05 135.00 128.29 1smg n PRO 53 Ca 0.24 -1.60 -0.34 0.00 -0.04 0.00 0.00 63.50 61.76 1smg n PRO 53 Cb 0.55 -1.14 -0.06 0.00 -0.04 0.00 0.00 33.50 32.81 1smg n PRO 53 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1smg s THR 54 N -3.19 4.85 0.20 0.52 -1.32 -1.26 -4.97 115.64 110.46 1smg s THR 54 Ca 0.60 0.73 -0.10 0.00 -1.21 0.00 0.00 61.69 61.71 1smg s THR 54 Cb -0.02 -3.68 0.13 0.00 -1.51 0.00 0.00 72.50 67.42 1smg s THR 54 CO 0.43 0.07 1.74 0.07 -2.21 0.00 0.00 174.62 174.72 1smg h LYS 55 N 3.01 0.36 0.36 7.08 2.10 -1.99 -0.81 116.57 126.69 1smg h LYS 55 Ca -0.48 -0.02 -0.01 0.00 -2.00 0.00 0.00 60.65 58.14 1smg h LYS 55 Cb 1.18 -0.08 -0.02 0.00 -0.90 0.00 0.00 32.23 32.41 1smg h LYS 55 CO 0.67 0.24 -0.41 1.49 -2.00 0.00 0.00 179.45 179.44 1smg h GLU 56 N 0.38 -0.75 -0.40 0.07 4.81 -2.01 0.08 114.58 116.76 1smg h GLU 56 Ca 0.29 0.05 0.12 0.00 -0.13 0.00 0.00 59.36 59.69 1smg h GLU 56 Cb 0.36 0.17 -0.02 0.00 0.63 0.00 0.00 28.75 29.89 1smg h GLU 56 CO -0.30 -0.50 0.45 1.49 -0.73 0.00 0.00 179.01 179.42 1smg h GLU 57 N -0.78 0.00 -0.21 1.92 4.81 -1.88 0.54 114.58 118.98 1smg h GLU 57 Ca -0.04 0.00 -0.12 0.00 -0.13 0.00 0.00 59.36 59.07 1smg h GLU 57 Cb 0.69 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.07 1smg h GLU 57 CO -0.07 0.00 -0.34 1.25 -0.73 0.00 0.00 179.01 179.12 1smg h LEU 58 N 0.00 0.66 -0.51 1.64 6.46 0.46 -2.61 115.31 121.40 1smg h LEU 58 Ca 0.19 -0.53 0.03 0.00 -0.12 0.00 0.00 57.88 57.45 1smg h LEU 58 Cb 1.09 -0.19 -0.04 0.00 -0.73 0.00 0.00 40.66 40.80 1smg h LEU 58 CO -0.00 1.06 0.30 -0.78 -0.62 0.00 0.00 178.44 178.39 1smg h ASP 59 N 0.28 0.48 0.49 1.25 3.58 0.21 0.30 116.42 123.00 1smg h ASP 59 Ca 0.02 0.01 -0.01 0.00 0.42 0.00 0.00 57.03 57.46 1smg h ASP 59 Cb 0.92 -0.09 -0.00 0.00 1.72 0.00 0.00 39.33 41.88 1smg h ASP 59 CO 0.08 0.33 -0.06 0.00 -2.88 0.00 0.00 179.24 176.72 1smg h ALA 60 N 1.24 1.11 0.09 -0.78 0.00 -1.50 -2.49 119.26 116.93 1smg h ALA 60 Ca 0.21 -0.05 -0.29 0.00 0.00 0.00 0.00 54.91 54.78 1smg h ALA 60 Cb 0.04 -0.01 0.03 0.00 0.00 0.00 0.00 17.79 17.85 1smg h ALA 60 CO -0.10 0.07 -1.17 0.82 0.00 0.00 0.00 179.25 178.86 1smg h ILE 61 N 0.00 1.29 -0.08 0.00 2.04 -0.58 -3.17 117.51 117.01 1smg h ILE 61 Ca -0.00 -2.39 0.02 0.00 1.00 0.00 0.00 64.86 63.49 1smg h ILE 61 Cb 0.32 2.63 -0.00 0.00 -0.74 0.00 0.00 36.82 39.02 1smg h ILE 61 CO 0.01 0.73 0.06 0.40 0.00 0.00 0.00 178.15 179.35 1smg h ILE 62 N 0.28 0.94 -0.05 -0.67 2.04 -0.80 -2.07 117.51 117.18 1smg h ILE 62 Ca -0.17 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.68 1smg h ILE 62 Cb 1.84 0.96 -0.00 0.00 -0.74 0.00 0.00 36.82 38.88 1smg h ILE 62 CO 0.23 0.00 -0.01 -0.33 0.00 0.00 0.00 178.15 178.04 1smg h GLU 63 N 0.00 0.09 0.00 2.37 4.39 -1.51 -0.99 114.58 118.92 1smg h GLU 63 Ca 0.04 -0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.71 1smg h GLU 63 Cb 0.16 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 28.80 1smg h GLU 63 CO -0.00 0.43 0.00 0.39 -1.16 0.00 0.00 179.01 178.66 1smg n GLU 64 N -4.85 0.06 -0.04 2.33 1.02 -0.88 -2.50 120.64 115.78 1smg n GLU 64 Ca -0.07 0.32 -0.12 0.00 -0.02 0.00 0.00 57.16 57.26 1smg n GLU 64 Cb 0.21 -1.61 -0.14 0.00 -0.02 0.00 0.00 31.44 29.88 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 -1.72 1.59 -2.05 2.62 0.31 -0.83 -4.40 118.33 113.84 1smg n VAL 65 Ca 0.03 -0.76 -0.41 0.00 -0.01 0.00 0.00 64.34 63.19 1smg n VAL 65 Cb 0.17 -1.10 -0.00 0.00 -0.91 0.00 0.00 33.84 32.00 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 -3.09 7.36 0.15 4.52 -0.08 -0.41 -4.68 116.55 120.32 1smg n ASP 66 Ca -0.26 -3.12 0.11 0.00 -1.51 0.00 0.00 54.79 50.01 1smg n ASP 66 Cb 1.07 -1.40 0.55 0.00 2.34 0.00 0.00 41.12 43.68 1smg n ASP 66 CO 0.00 0.00 0.00 -1.84 0.12 0.00 0.00 177.20 175.48 1smg n GLU 67 N 2.30 0.14 -0.10 -0.67 0.28 -1.26 -2.38 120.64 118.95 1smg n GLU 67 Ca 0.57 0.60 -0.24 0.00 -0.16 0.00 0.00 57.16 57.93 1smg n GLU 67 Cb 0.27 -1.93 -0.11 0.00 1.43 0.00 0.00 31.44 31.10 1smg n GLU 67 CO 0.00 0.00 0.00 -0.25 -0.16 0.00 0.00 177.13 176.72 1smg n ASP 68 N -2.22 1.94 0.00 -1.84 8.00 -1.26 -5.01 116.55 116.16 1smg n ASP 68 Ca -0.01 0.32 0.00 0.00 0.71 0.00 0.00 54.79 55.82 1smg n ASP 68 Cb 0.06 -0.87 0.00 0.00 -0.02 0.00 0.00 41.12 40.30 1smg n ASP 68 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1smg n GLY 69 N 1.53 1.01 0.05 0.44 0.00 -1.00 -4.96 105.19 102.26 1smg n GLY 69 Ca -0.40 0.00 0.12 0.00 0.00 0.00 0.00 46.02 45.75 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 0.00 0.37 -0.11 1.61 3.41 -1.26 -4.88 113.62 112.75 1smg n SER 70 Ca 0.00 0.55 -0.01 0.00 -0.26 0.00 0.00 58.87 59.14 1smg n SER 70 Cb 0.00 -0.64 -0.00 0.00 -0.26 0.00 0.00 64.21 63.30 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 1.03 0.44 3.01 5.00 0.00 -1.26 -5.03 105.19 108.39 1smg n GLY 71 Ca 0.05 -0.99 -0.12 0.00 0.00 0.00 0.00 46.02 44.96 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 -2.05 0.01 -0.13 2.61 -4.23 -1.26 -4.50 115.64 106.08 1smg s THR 72 Ca 0.00 -0.05 -0.11 0.00 -1.18 0.00 0.00 61.69 60.36 1smg s THR 72 Cb 0.00 -0.20 -0.05 0.00 1.34 0.00 0.00 72.50 73.59 1smg s THR 72 CO 0.00 -0.03 0.21 -0.63 -0.54 0.00 0.00 174.62 173.64 1smg s ILE 73 N -0.03 5.37 0.14 2.99 -1.09 -0.60 -4.94 121.20 123.03 1smg s ILE 73 Ca -0.01 0.38 0.07 0.00 -2.23 0.00 0.00 60.65 58.86 1smg s ILE 73 Cb -0.01 -3.52 -0.04 0.00 -1.58 0.00 0.00 42.46 37.31 1smg s ILE 73 CO 0.00 0.51 -0.07 -1.81 -1.23 0.00 0.00 174.94 172.34 1smg s ASP 74 N -0.30 4.48 0.59 3.58 1.11 -1.26 -1.96 116.67 122.91 1smg s ASP 74 Ca 0.15 -0.43 0.34 0.00 0.18 0.00 0.00 52.55 52.80 1smg s ASP 74 Cb -0.13 -0.87 1.24 0.00 1.07 0.00 0.00 42.92 44.24 1smg s ASP 74 CO 0.04 0.14 1.45 0.15 1.18 0.00 0.00 175.17 178.13 1smg h PHE 75 N 3.21 0.00 -0.05 4.23 3.57 -1.99 0.56 116.94 126.47 1smg h PHE 75 Ca -0.48 0.00 -0.05 0.00 3.53 0.00 0.00 57.97 60.97 1smg h PHE 75 Cb 1.18 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.93 1smg h PHE 75 CO 0.62 0.00 -0.17 0.93 -2.23 0.00 0.00 178.31 177.46 1smg h GLU 76 N 0.00 0.19 0.00 1.11 5.08 -1.93 -3.19 114.58 115.84 1smg h GLU 76 Ca 0.61 -0.15 0.00 0.00 -1.00 0.00 0.00 59.36 58.82 1smg h GLU 76 Cb 3.02 0.03 0.00 0.00 0.50 0.00 0.00 28.75 32.30 1smg h GLU 76 CO -0.01 0.78 -0.04 0.39 -1.00 0.00 0.00 179.01 179.14 1smg n GLU 77 N -4.59 0.06 -0.10 2.33 1.02 0.18 -3.54 120.64 115.99 1smg n GLU 77 Ca -0.08 0.05 -0.12 0.00 -0.02 0.00 0.00 57.16 56.98 1smg n GLU 77 Cb 0.41 -1.57 -0.04 0.00 -0.02 0.00 0.00 31.44 30.22 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 0.76 -0.16 -0.32 3.04 -0.99 -2.52 116.94 116.75 1smg h PHE 78 Ca 0.00 -0.20 0.05 0.00 3.98 0.00 0.00 57.97 61.80 1smg h PHE 78 Cb 0.56 -0.17 -0.01 0.00 2.56 0.00 0.00 35.95 38.89 1smg h PHE 78 CO 0.00 0.89 0.13 -0.07 -2.02 0.00 0.00 178.31 177.25 1smg h LEU 79 N 0.41 0.00 -0.30 0.59 3.38 -1.60 -0.79 115.31 117.00 1smg h LEU 79 Ca 0.06 0.00 -0.12 0.00 0.09 0.00 0.00 57.88 57.92 1smg h LEU 79 Cb 0.71 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.45 1smg h LEU 79 CO 0.05 0.00 -0.27 0.58 0.09 0.00 0.00 178.44 178.89 1smg h VAL 80 N 0.00 1.30 -0.12 1.22 2.07 -1.61 -2.80 116.25 116.31 1smg h VAL 80 Ca 0.08 -1.43 -0.02 0.00 0.82 0.00 0.00 66.70 66.15 1smg h VAL 80 Cb 0.35 1.54 -0.01 0.00 -1.52 0.00 0.00 31.29 31.65 1smg h VAL 80 CO -0.00 0.46 -0.03 -0.03 0.02 0.00 0.00 177.57 177.99 1smg h MET 81 N 0.46 0.17 0.28 1.57 -1.53 -0.97 0.22 114.93 115.14 1smg h MET 81 Ca 0.05 -0.02 -0.01 0.00 -3.44 0.00 0.00 59.70 56.27 1smg h MET 81 Cb 0.83 -0.03 0.00 0.00 -0.55 0.00 0.00 31.60 31.85 1smg h MET 81 CO 0.07 0.22 -0.13 0.52 0.14 0.00 0.00 176.91 177.72 1smg h MET 82 N 0.17 -0.36 0.00 0.39 2.07 -1.24 -2.92 114.93 113.04 1smg h MET 82 Ca 0.04 0.02 0.00 0.00 -2.07 0.00 0.00 59.70 57.70 1smg h MET 82 Cb 0.17 0.08 0.00 0.00 -1.87 0.00 0.00 31.60 29.98 1smg h MET 82 CO 0.01 -0.03 0.00 0.28 1.07 0.00 0.00 176.91 178.23 1smg n VAL 83 N -5.10 0.65 -0.02 -2.22 0.31 -1.08 -1.67 118.33 109.21 1smg n VAL 83 Ca -0.09 0.09 -0.04 0.00 -0.01 0.00 0.00 64.34 64.29 1smg n VAL 83 Cb 0.26 -0.85 0.19 0.00 -0.91 0.00 0.00 33.84 32.52 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 0.57 0.00 5.55 9.65 -0.37 -2.98 114.38 126.79 1smg h ARG 84 Ca 0.00 -0.20 -0.31 0.00 -1.10 0.00 0.00 59.98 58.37 1smg h ARG 84 Cb 0.42 -0.04 -0.06 0.00 -1.39 0.00 0.00 29.97 28.90 1smg h ARG 84 CO 0.00 0.73 -2.18 0.94 2.80 0.00 0.00 179.97 182.26 1smg n GLN 85 N -4.14 0.96 0.08 0.20 -0.06 -1.16 -2.32 117.38 110.94 1smg n GLN 85 Ca 0.00 0.05 -0.06 0.00 -2.00 0.00 0.00 57.00 54.99 1smg n GLN 85 Cb 0.38 -1.43 -0.03 0.00 -4.06 0.00 0.00 30.24 25.10 1smg n GLN 85 CO 0.00 0.00 0.00 0.52 -0.20 0.00 0.00 177.06 177.38 1smg h MET 86 N 0.00 -0.30 0.00 3.69 2.86 -1.38 -3.30 114.93 116.50 1smg h MET 86 Ca -0.46 0.02 0.00 0.00 -2.06 0.00 0.00 59.70 57.20 1smg h MET 86 Cb 1.91 0.07 0.00 0.00 0.06 0.00 0.00 31.60 33.64 1smg h MET 86 CO -0.02 -0.20 0.00 1.63 1.06 0.00 0.00 176.91 179.38 1smg n LYS 87 N -3.38 0.00 0.00 1.72 5.02 -1.13 -4.86 118.16 115.53 1smg n LYS 87 Ca -0.04 0.28 0.00 0.00 -2.02 0.00 0.00 58.31 56.53 1smg n LYS 87 Cb 0.15 -0.93 0.00 0.00 -0.02 0.00 0.00 35.03 34.23 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 -0.71 0.00 -3.38 1.97 1.02 -1.24 -5.02 120.64 113.28 1smg n GLU 88 Ca 0.00 0.00 -0.27 0.00 -0.02 0.00 0.00 57.16 56.87 1smg n GLU 88 Cb 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 31.44 31.44 1smg n GLU 88 CO 0.00 0.00 0.00 -0.25 1.18 0.00 0.00 177.13 178.06 1smg n ASP 89 N 0.00 -6.11 0.00 1.62 8.00 -0.98 -5.06 116.55 114.02 1smg n ASP 89 Ca 0.00 -0.15 0.00 0.00 0.71 0.00 0.00 54.79 55.35 1smg n ASP 89 Cb 0.00 -2.78 0.00 0.00 -0.02 0.00 0.00 41.12 38.32 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81