#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 -3.47 0.00 0.00 7.64 -1.26 -5.03 113.62 111.50 1smg n SER 2 Ca 0.00 0.49 0.00 0.00 1.01 0.00 0.00 58.87 60.37 1smg n SER 2 Cb 0.00 -1.97 0.00 0.00 -1.01 0.00 0.00 64.21 61.23 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 -3.16 0.00 -1.76 1.43 3.85 -1.26 -5.14 117.12 111.08 1smg n MET 3 Ca -0.02 0.00 -0.40 0.00 -1.00 0.00 0.00 57.70 56.28 1smg n MET 3 Cb 0.28 0.00 0.02 0.00 -1.05 0.00 0.00 33.22 32.47 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 0.00 2.83 0.17 3.17 -2.24 -1.26 -4.81 114.28 112.14 1smg n THR 4 Ca 0.00 -0.50 0.19 0.00 -2.27 0.00 0.00 64.05 61.47 1smg n THR 4 Cb 0.00 -1.85 0.78 0.00 -2.10 0.00 0.00 70.33 67.16 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 2.28 0.00 -0.58 3.42 3.32 -2.00 0.20 116.42 123.05 1smg h ASP 5 Ca -0.51 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.54 1smg h ASP 5 Cb 1.27 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.79 1smg h ASP 5 CO 0.61 0.00 0.37 1.56 -1.72 0.00 0.00 179.24 180.06 1smg h GLN 6 N 0.00 0.77 0.00 3.56 4.20 -2.01 -1.08 115.11 120.55 1smg h GLN 6 Ca 0.13 -0.05 0.00 0.00 0.06 0.00 0.00 58.65 58.78 1smg h GLN 6 Cb 0.89 -0.17 0.00 0.00 0.30 0.00 0.00 27.48 28.50 1smg h GLN 6 CO -0.00 0.52 0.00 1.96 -0.67 0.00 0.00 178.83 180.64 1smg h GLN 7 N 0.78 0.00 0.07 1.46 4.20 -1.29 -2.96 115.11 117.37 1smg h GLN 7 Ca 0.21 0.00 -0.00 0.00 0.06 0.00 0.00 58.65 58.92 1smg h GLN 7 Cb -0.07 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.71 1smg h GLN 7 CO -0.04 0.00 -0.03 0.00 -0.67 0.00 0.00 178.83 178.08 1smg h ALA 8 N 2.14 -0.10 -0.21 3.87 0.00 -0.96 -2.43 119.26 121.57 1smg h ALA 8 Ca 0.00 -0.25 -0.06 0.00 0.00 0.00 0.00 54.91 54.60 1smg h ALA 8 Cb 0.73 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.55 1smg h ALA 8 CO 0.00 -0.28 -0.13 1.49 0.00 0.00 0.00 179.25 180.33 1smg h GLU 9 N -0.65 0.34 -0.02 0.00 4.81 -1.43 -0.96 114.58 116.68 1smg h GLU 9 Ca -0.01 -0.09 -0.00 0.00 -0.13 0.00 0.00 59.36 59.13 1smg h GLU 9 Cb 0.54 -0.04 -0.00 0.00 0.63 0.00 0.00 28.75 29.87 1smg h GLU 9 CO 0.02 0.48 0.01 0.00 -0.73 0.00 0.00 179.01 178.78 1smg h ALA 10 N 1.55 0.03 0.00 2.92 0.00 -1.49 -0.88 119.26 121.38 1smg h ALA 10 Ca 0.06 -0.06 -0.08 0.00 0.00 0.00 0.00 54.91 54.83 1smg h ALA 10 Cb 0.43 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 1smg h ALA 10 CO 0.02 -0.41 -0.37 0.00 0.00 0.00 0.00 179.25 178.49 1smg h ARG 11 N -0.09 0.00 -0.02 0.00 3.08 -1.21 -0.99 114.38 115.15 1smg h ARG 11 Ca 0.01 0.00 -0.12 0.00 0.07 0.00 0.00 59.98 59.94 1smg h ARG 11 Cb 0.12 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.15 1smg h ARG 11 CO -0.00 0.37 -0.54 0.00 -1.07 0.00 0.00 179.97 178.72 1smg h ALA 12 N 1.63 1.07 0.00 0.04 0.00 -0.71 -3.06 119.26 118.23 1smg h ALA 12 Ca -0.00 -0.49 -0.21 0.00 0.00 0.00 0.00 54.91 54.20 1smg h ALA 12 Cb 0.74 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 18.41 1smg h ALA 12 CO 0.05 0.68 -1.38 0.35 0.00 0.00 0.00 179.25 178.95 1smg h PHE 13 N 0.04 0.00 -2.99 0.00 3.04 -0.79 -3.45 116.94 112.79 1smg h PHE 13 Ca -0.00 0.00 -0.62 0.00 3.98 0.00 0.00 57.97 61.33 1smg h PHE 13 Cb 0.97 0.00 -0.06 0.00 2.56 0.00 0.00 35.95 39.42 1smg h PHE 13 CO 0.00 0.78 -0.24 -0.51 -2.02 0.00 0.00 178.31 176.32 1smg s LEU 14 N -6.08 4.44 0.44 0.59 1.43 -0.41 -5.09 118.68 114.00 1smg s LEU 14 Ca -0.02 0.87 0.08 0.00 -1.03 0.00 0.00 54.13 54.02 1smg s LEU 14 Cb 0.08 -2.51 0.01 0.00 0.03 0.00 0.00 46.19 43.81 1smg s LEU 14 CO 0.81 0.31 0.54 -0.94 0.23 0.00 0.00 176.35 177.31 1smg s SER 15 N -0.92 5.43 0.48 2.29 1.04 -1.26 -4.77 113.70 115.98 1smg s SER 15 Ca 0.22 -0.56 0.32 0.00 0.48 0.00 0.00 55.95 56.41 1smg s SER 15 Cb -0.16 -0.51 1.75 0.00 0.10 0.00 0.00 66.02 67.20 1smg s SER 15 CO 0.11 -0.80 1.99 -0.33 0.98 0.00 0.00 173.24 175.20 1smg h GLU 16 N 0.69 0.00 0.00 4.02 5.08 -1.96 -1.00 114.58 121.41 1smg h GLU 16 Ca -0.39 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.97 1smg h GLU 16 Cb 1.28 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.53 1smg h GLU 16 CO 0.48 0.00 0.00 0.39 -1.00 0.00 0.00 179.01 178.88 1smg n GLU 17 N -2.65 0.00 -0.12 2.33 1.02 -1.26 -1.91 120.64 118.05 1smg n GLU 17 Ca -0.02 0.40 -0.05 0.00 -0.02 0.00 0.00 57.16 57.48 1smg n GLU 17 Cb 0.06 -1.17 0.15 0.00 -0.02 0.00 0.00 31.44 30.46 1smg n GLU 17 CO 0.00 0.00 0.00 1.98 1.18 0.00 0.00 177.13 180.29 1smg h MET 18 N 0.00 0.81 -0.53 3.49 4.05 -1.95 -2.42 114.93 118.38 1smg h MET 18 Ca 0.00 -0.22 0.04 0.00 -0.28 0.00 0.00 59.70 59.25 1smg h MET 18 Cb 0.00 -0.10 -0.03 0.00 -0.80 0.00 0.00 31.60 30.67 1smg h MET 18 CO 0.00 0.81 0.35 0.82 0.23 0.00 0.00 176.91 179.12 1smg h ILE 19 N 0.76 1.03 0.00 1.77 2.04 -1.30 0.14 117.51 121.94 1smg h ILE 19 Ca 0.15 -0.19 -0.05 0.00 1.00 0.00 0.00 64.86 65.77 1smg h ILE 19 Cb 0.44 0.43 -0.01 0.00 -0.74 0.00 0.00 36.82 36.94 1smg h ILE 19 CO 0.02 0.10 -0.24 0.00 0.00 0.00 0.00 178.15 178.03 1smg h ALA 20 N 1.70 1.34 0.08 1.87 0.00 -0.86 -2.60 119.26 120.79 1smg h ALA 20 Ca 0.22 -0.22 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 1smg h ALA 20 Cb 0.17 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.93 1smg h ALA 20 CO -0.06 0.31 -0.04 0.93 0.00 0.00 0.00 179.25 180.39 1smg h GLU 21 N 0.00 -0.10 -0.38 0.00 5.08 -0.97 -3.20 114.58 115.01 1smg h GLU 21 Ca -0.00 0.01 0.11 0.00 -1.00 0.00 0.00 59.36 58.47 1smg h GLU 21 Cb 0.52 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.78 1smg h GLU 21 CO 0.03 0.45 0.31 0.74 -1.00 0.00 0.00 179.01 179.54 1smg h PHE 22 N -0.86 0.00 -0.69 4.33 0.04 -1.42 -0.46 116.94 117.88 1smg h PHE 22 Ca -0.01 0.00 -0.03 0.00 2.80 0.00 0.00 57.97 60.73 1smg h PHE 22 Cb 0.60 0.00 -0.03 0.00 2.20 0.00 0.00 35.95 38.72 1smg h PHE 22 CO 0.13 0.00 0.32 -0.22 -0.60 0.00 0.00 178.31 177.94 1smg h LYS 23 N 0.00 1.00 -0.29 1.51 1.63 -1.46 -0.53 116.57 118.43 1smg h LYS 23 Ca 0.18 -0.15 -0.05 0.00 -0.85 0.00 0.00 60.65 59.78 1smg h LYS 23 Cb 0.80 -0.18 -0.02 0.00 -0.60 0.00 0.00 32.23 32.24 1smg h LYS 23 CO -0.00 0.79 -0.05 0.00 -3.45 0.00 0.00 179.45 176.74 1smg h ALA 24 N 1.15 1.38 0.00 5.00 0.00 -1.11 -2.23 119.26 123.46 1smg h ALA 24 Ca 0.24 -0.21 -0.13 0.00 0.00 0.00 0.00 54.91 54.80 1smg h ALA 24 Cb 0.13 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.77 1smg h ALA 24 CO -0.03 0.43 -0.64 0.00 0.00 0.00 0.00 179.25 179.01 1smg h ALA 25 N 1.52 0.71 0.20 0.00 0.00 -1.30 -3.19 119.26 117.21 1smg h ALA 25 Ca 0.09 -0.58 -0.01 0.00 0.00 0.00 0.00 54.91 54.41 1smg h ALA 25 Cb 0.36 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.05 1smg h ALA 25 CO 0.02 0.80 -0.13 0.35 0.00 0.00 0.00 179.25 180.28 1smg h PHE 26 N 0.00 -0.35 0.00 0.00 3.57 -0.47 -1.42 116.94 118.27 1smg h PHE 26 Ca -0.01 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.49 1smg h PHE 26 Cb 1.32 0.13 0.00 0.00 2.79 0.00 0.00 35.95 40.19 1smg h PHE 26 CO 0.00 -0.19 0.24 -0.44 -2.23 0.00 0.00 178.31 175.69 1smg h ASP 27 N -0.31 0.00 -0.08 0.41 5.19 -1.67 -1.37 116.42 118.59 1smg h ASP 27 Ca -0.03 0.00 -0.00 0.00 -0.62 0.00 0.00 57.03 56.38 1smg h ASP 27 Cb 0.25 0.00 -0.00 0.00 0.18 0.00 0.00 39.33 39.76 1smg h ASP 27 CO 0.02 0.00 0.04 -0.03 -3.12 0.00 0.00 179.24 176.15 1smg h MET 28 N 0.00 0.11 -0.53 3.56 4.05 -1.24 -2.02 114.93 118.86 1smg h MET 28 Ca 0.00 -0.02 0.00 0.00 -0.28 0.00 0.00 59.70 59.40 1smg h MET 28 Cb 0.48 -0.02 0.00 0.00 -0.80 0.00 0.00 31.60 31.26 1smg h MET 28 CO 0.00 0.20 0.00 1.19 0.23 0.00 0.00 176.91 178.53 1smg n PHE 29 N -4.97 0.50 -3.47 1.39 3.01 -0.52 -4.73 117.46 108.67 1smg n PHE 29 Ca -0.06 -0.20 -0.43 0.00 1.01 0.00 0.00 57.45 57.77 1smg n PHE 29 Cb 0.09 -0.11 -0.09 0.00 -0.01 0.00 0.00 39.48 39.36 1smg n PHE 29 CO 0.00 0.00 0.00 -0.51 1.01 0.00 0.00 176.76 177.26 1smg s ASP 30 N -0.66 5.98 -0.00 4.37 1.01 -0.76 -4.64 116.67 121.97 1smg s ASP 30 Ca 0.17 -1.27 -0.06 0.00 0.71 0.00 0.00 52.55 52.10 1smg s ASP 30 Cb 0.11 -2.12 -0.03 0.00 1.01 0.00 0.00 42.92 41.89 1smg s ASP 30 CO 0.08 -0.57 0.65 0.00 0.21 0.00 0.00 175.17 175.55 1smg h ALA 31 N 8.62 -0.62 -0.00 5.23 0.00 -1.84 -3.33 119.26 127.32 1smg h ALA 31 Ca -0.27 -0.05 -0.17 0.00 0.00 0.00 0.00 54.91 54.43 1smg h ALA 31 Cb 1.10 0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.96 1smg h ALA 31 CO 0.81 -0.60 -0.78 -0.44 0.00 0.00 0.00 179.25 178.23 1smg h ASP 32 N -0.34 0.07 -0.24 0.00 3.32 -1.95 -3.47 116.42 113.81 1smg h ASP 32 Ca -0.02 -0.06 0.00 0.00 0.02 0.00 0.00 57.03 56.97 1smg h ASP 32 Cb 0.17 -0.02 0.00 0.00 0.22 0.00 0.00 39.33 39.69 1smg h ASP 32 CO 0.04 0.83 0.00 0.61 -1.72 0.00 0.00 179.24 178.99 1smg n GLY 33 N 0.70 0.98 0.12 2.75 0.00 -1.25 -4.94 105.19 103.54 1smg n GLY 33 Ca -0.01 -0.50 0.11 0.00 0.00 0.00 0.00 46.02 45.61 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 -0.73 -1.19 0.00 -0.02 0.00 -1.26 -4.81 105.19 97.18 1smg n GLY 34 Ca 0.00 0.08 0.00 0.00 0.00 0.00 0.00 46.02 46.10 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 -0.17 1.25 3.36 -0.02 0.00 -1.26 -5.09 105.19 103.26 1smg n GLY 35 Ca 0.02 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.91 1smg n GLY 35 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1smg s ASP 36 N -2.00 -0.51 0.21 1.61 1.01 -1.26 -3.92 116.67 111.81 1smg s ASP 36 Ca 0.00 0.96 0.08 0.00 0.71 0.00 0.00 52.55 54.30 1smg s ASP 36 Cb 0.00 0.95 -0.04 0.00 1.01 0.00 0.00 42.92 44.84 1smg s ASP 36 CO 0.00 -0.17 0.01 -0.51 0.21 0.00 0.00 175.17 174.71 1smg s ILE 37 N 0.43 3.68 0.29 0.77 -1.16 -1.09 -4.86 121.20 119.26 1smg s ILE 37 Ca -0.01 -1.58 -0.29 0.00 -0.51 0.00 0.00 60.65 58.25 1smg s ILE 37 Cb -0.04 -2.90 -0.10 0.00 0.61 0.00 0.00 42.46 40.04 1smg s ILE 37 CO -0.02 -0.21 1.25 -0.44 -2.81 0.00 0.00 174.94 172.71 1smg s SER 38 N -3.24 6.94 0.49 4.50 0.01 -1.26 -2.51 113.70 118.63 1smg s SER 38 Ca 0.29 2.51 0.22 0.00 1.31 0.00 0.00 55.95 60.28 1smg s SER 38 Cb -0.08 -2.63 1.27 0.00 0.21 0.00 0.00 66.02 64.79 1smg s SER 38 CO 0.19 -0.42 2.05 0.71 0.41 0.00 0.00 173.24 176.18 1smg h THR 39 N 3.20 0.82 0.00 1.44 1.35 -1.95 -1.30 112.91 116.46 1smg h THR 39 Ca -0.47 -0.55 -0.01 0.00 -0.55 0.00 0.00 66.41 64.83 1smg h THR 39 Cb 1.22 1.33 -0.00 0.00 -1.73 0.00 0.00 68.15 68.96 1smg h THR 39 CO 0.68 0.14 -0.03 0.07 -0.25 0.00 0.00 175.52 176.14 1smg h LYS 40 N 0.00 0.00 0.00 4.72 2.10 -1.93 -0.22 116.57 121.24 1smg h LYS 40 Ca -0.00 0.00 -0.07 0.00 -2.00 0.00 0.00 60.65 58.57 1smg h LYS 40 Cb 0.31 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.63 1smg h LYS 40 CO 0.02 0.03 -0.50 0.00 -2.00 0.00 0.00 179.45 176.99 1smg h ALA 41 N 1.97 0.75 -0.95 0.07 0.00 -1.61 -3.28 119.26 116.20 1smg h ALA 41 Ca -0.00 -0.34 0.18 0.00 0.00 0.00 0.00 54.91 54.75 1smg h ALA 41 Cb 0.13 -0.01 -0.08 0.00 0.00 0.00 0.00 17.79 17.82 1smg h ALA 41 CO 0.00 0.44 0.61 -0.07 0.00 0.00 0.00 179.25 180.23 1smg h LEU 42 N 0.00 0.64 -0.57 0.00 4.07 -1.07 0.37 115.31 118.75 1smg h LEU 42 Ca -0.02 0.06 0.11 0.00 0.08 0.00 0.00 57.88 58.12 1smg h LEU 42 Cb 1.27 -0.06 -0.11 0.00 1.08 0.00 0.00 40.66 42.85 1smg h LEU 42 CO 0.04 0.26 -0.17 1.23 -1.08 0.00 0.00 178.44 178.72 1smg h GLY 43 N 0.64 0.35 2.00 0.83 0.00 -1.68 0.59 103.07 105.80 1smg h GLY 43 Ca 0.51 0.22 -0.04 0.00 0.00 0.00 0.00 47.33 48.02 1smg h GLY 43 CO -0.27 -0.22 -0.20 -0.84 0.00 0.00 0.00 176.54 175.00 1smg h THR 44 N -0.03 0.40 0.00 4.70 2.02 -1.24 -3.02 112.91 115.75 1smg h THR 44 Ca 0.27 -1.29 -0.04 0.00 0.77 0.00 0.00 66.41 66.12 1smg h THR 44 Cb 0.45 1.97 -0.01 0.00 -1.74 0.00 0.00 68.15 68.82 1smg h THR 44 CO -0.61 0.20 -0.18 0.58 0.37 0.00 0.00 175.52 175.88 1smg h VAL 45 N 0.00 0.65 0.34 3.16 2.07 0.18 -2.84 116.25 119.81 1smg h VAL 45 Ca -0.00 -0.78 -0.02 0.00 0.82 0.00 0.00 66.70 66.72 1smg h VAL 45 Cb 0.95 1.50 0.00 0.00 -1.52 0.00 0.00 31.29 32.23 1smg h VAL 45 CO 0.03 0.18 -0.16 0.24 0.02 0.00 0.00 177.57 177.87 1smg h MET 46 N 0.00 -0.44 -0.26 1.57 2.86 -1.01 -2.60 114.93 115.05 1smg h MET 46 Ca -0.00 0.03 0.08 0.00 -2.06 0.00 0.00 59.70 57.74 1smg h MET 46 Cb 0.48 0.10 -0.01 0.00 0.06 0.00 0.00 31.60 32.23 1smg h MET 46 CO 0.02 -0.12 0.21 0.00 1.06 0.00 0.00 176.91 178.08 1smg h ARG 47 N -0.81 0.00 0.07 1.72 3.08 -1.65 -2.08 114.38 114.71 1smg h ARG 47 Ca -0.05 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.00 1smg h ARG 47 Cb 0.52 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.57 1smg h ARG 47 CO 0.08 0.00 -0.04 0.52 -1.07 0.00 0.00 179.97 179.46 1smg h MET 48 N 0.00 -0.10 -0.65 0.04 2.86 -1.27 -3.25 114.93 112.57 1smg h MET 48 Ca 0.12 0.01 0.13 0.00 -2.06 0.00 0.00 59.70 57.90 1smg h MET 48 Cb 0.54 0.02 -0.13 0.00 0.06 0.00 0.00 31.60 32.09 1smg h MET 48 CO -0.00 -0.06 -0.24 -0.07 1.06 0.00 0.00 176.91 177.59 1smg h LEU 49 N -0.13 -0.86 0.00 1.22 3.38 -1.31 -3.46 115.31 114.16 1smg h LEU 49 Ca -0.01 0.22 0.00 0.00 0.09 0.00 0.00 57.88 58.18 1smg h LEU 49 Cb 0.08 0.49 0.00 0.00 0.09 0.00 0.00 40.66 41.32 1smg h LEU 49 CO 0.02 -0.26 0.00 0.61 0.09 0.00 0.00 178.44 178.89 1smg n GLY 50 N -1.45 3.31 3.19 0.83 0.00 -0.80 -5.13 105.19 105.13 1smg n GLY 50 Ca 0.07 -0.46 -0.35 0.00 0.00 0.00 0.00 46.02 45.28 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 -0.62 -2.98 1.61 1.13 -1.23 -4.81 117.38 110.49 1smg n GLN 51 Ca 0.00 -0.16 -0.16 0.00 -1.94 0.00 0.00 57.00 54.74 1smg n GLN 51 Cb 0.00 -1.43 -0.00 0.00 0.11 0.00 0.00 30.24 28.92 1smg n GLN 51 CO 0.00 0.00 0.00 0.09 -1.44 0.00 0.00 177.06 175.71 1smg n ASN 52 N 0.67 -1.13 -3.91 1.08 3.02 -1.26 -3.93 115.26 109.80 1smg n ASN 52 Ca 0.01 -3.07 -0.30 0.00 -0.03 0.00 0.00 54.58 51.19 1smg n ASN 52 Cb 0.63 0.54 0.21 0.00 -0.61 0.00 0.00 39.78 40.55 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 -0.51 0.02 0.14 3.52 0.04 -1.26 -5.05 135.00 131.90 1smg s PRO 53 Ca 0.33 -0.46 -0.11 0.00 0.04 0.00 0.00 61.00 60.80 1smg s PRO 53 Cb 0.23 -1.78 -0.07 0.00 0.04 0.00 0.00 34.50 32.93 1smg s PRO 53 CO -0.15 -2.82 0.49 0.95 0.04 0.00 0.00 177.00 175.51 1smg s THR 54 N -3.79 4.97 0.25 1.26 -4.23 -1.26 -4.97 115.64 107.87 1smg s THR 54 Ca 0.76 0.59 -0.03 0.00 -1.18 0.00 0.00 61.69 61.83 1smg s THR 54 Cb -0.03 -3.68 0.23 0.00 1.34 0.00 0.00 72.50 70.36 1smg s THR 54 CO 0.54 0.18 1.79 0.11 -0.54 0.00 0.00 174.62 176.71 1smg h LYS 55 N 3.37 0.72 -0.05 3.99 1.57 -1.98 -1.39 116.57 122.78 1smg h LYS 55 Ca -0.48 -0.04 0.03 0.00 -1.87 0.00 0.00 60.65 58.28 1smg h LYS 55 Cb 1.19 -0.16 -0.03 0.00 0.08 0.00 0.00 32.23 33.30 1smg h LYS 55 CO 0.67 0.47 -0.12 1.49 -0.57 0.00 0.00 179.45 181.39 1smg h GLU 56 N 0.74 -0.17 0.00 3.15 4.81 -2.01 -0.32 114.58 120.77 1smg h GLU 56 Ca 0.43 0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.66 1smg h GLU 56 Cb 0.48 0.04 -0.00 0.00 0.63 0.00 0.00 28.75 29.90 1smg h GLU 56 CO -0.29 -0.12 -0.04 0.93 -0.73 0.00 0.00 179.01 178.76 1smg h GLU 57 N -0.18 0.00 -0.30 1.92 5.08 -1.73 -1.97 114.58 117.41 1smg h GLU 57 Ca 0.06 0.00 -0.18 0.00 -1.00 0.00 0.00 59.36 58.24 1smg h GLU 57 Cb 0.26 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.51 1smg h GLU 57 CO -0.16 0.04 -0.52 1.25 -1.00 0.00 0.00 179.01 178.62 1smg h LEU 58 N 0.00 0.98 -0.25 1.33 6.46 -0.07 -1.94 115.31 121.81 1smg h LEU 58 Ca -0.00 -0.53 0.01 0.00 -0.12 0.00 0.00 57.88 57.24 1smg h LEU 58 Cb 0.08 -0.28 -0.02 0.00 -0.73 0.00 0.00 40.66 39.72 1smg h LEU 58 CO 0.01 1.32 0.15 0.44 -0.62 0.00 0.00 178.44 179.73 1smg h ASP 59 N 0.67 0.25 -0.64 1.25 3.32 -0.49 -1.57 116.42 119.21 1smg h ASP 59 Ca 0.02 0.00 -0.09 0.00 0.02 0.00 0.00 57.03 56.98 1smg h ASP 59 Cb 1.13 -0.05 -0.02 0.00 0.22 0.00 0.00 39.33 40.60 1smg h ASP 59 CO 0.12 0.18 0.05 0.00 -1.72 0.00 0.00 179.24 177.87 1smg h ALA 60 N 1.11 0.88 -0.81 3.45 0.00 -1.52 -2.63 119.26 119.74 1smg h ALA 60 Ca 0.10 -0.29 0.04 0.00 0.00 0.00 0.00 54.91 54.76 1smg h ALA 60 Cb -0.01 -0.24 -0.05 0.00 0.00 0.00 0.00 17.79 17.49 1smg h ALA 60 CO -0.04 0.67 0.53 0.82 0.00 0.00 0.00 179.25 181.23 1smg h ILE 61 N 1.01 1.10 -0.24 0.00 2.04 -0.91 -2.11 117.51 118.40 1smg h ILE 61 Ca 0.19 -0.33 -0.01 0.00 1.00 0.00 0.00 64.86 65.71 1smg h ILE 61 Cb 0.51 0.06 -0.01 0.00 -0.74 0.00 0.00 36.82 36.64 1smg h ILE 61 CO 0.02 0.17 0.11 0.40 0.00 0.00 0.00 178.15 178.85 1smg h ILE 62 N 0.95 1.16 0.00 -0.67 2.04 -0.92 -1.46 117.51 118.61 1smg h ILE 62 Ca 0.33 -0.46 0.00 0.00 1.00 0.00 0.00 64.86 65.73 1smg h ILE 62 Cb 0.11 1.02 0.00 0.00 -0.74 0.00 0.00 36.82 37.21 1smg h ILE 62 CO -0.10 0.16 0.00 -0.08 0.00 0.00 0.00 178.15 178.12 1smg h GLU 63 N 0.25 0.00 0.00 2.37 4.81 -1.26 -1.08 114.58 119.67 1smg h GLU 63 Ca 0.08 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.31 1smg h GLU 63 Cb 0.15 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.53 1smg h GLU 63 CO -0.01 0.00 -0.89 0.39 -0.73 0.00 0.00 179.01 177.77 1smg n GLU 64 N -2.51 0.24 -0.08 1.92 1.02 -0.64 -4.26 120.64 116.34 1smg n GLU 64 Ca -0.00 0.01 -0.21 0.00 -0.02 0.00 0.00 57.16 56.94 1smg n GLU 64 Cb 0.15 -1.59 -0.12 0.00 -0.02 0.00 0.00 31.44 29.86 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 -1.91 1.62 -2.34 2.62 0.31 -0.48 -4.68 118.33 113.47 1smg n VAL 65 Ca 0.03 -0.52 -0.35 0.00 -0.01 0.00 0.00 64.34 63.49 1smg n VAL 65 Cb 0.42 -1.68 -0.04 0.00 -0.91 0.00 0.00 33.84 31.64 1smg n VAL 65 CO 0.00 0.00 0.00 -1.81 -1.32 0.00 0.00 176.83 173.70 1smg s ASP 66 N -6.89 5.92 0.52 4.52 1.01 -0.77 -4.76 116.67 116.22 1smg s ASP 66 Ca -0.30 -1.26 0.29 0.00 0.71 0.00 0.00 52.55 51.99 1smg s ASP 66 Cb 0.08 -2.57 1.38 0.00 1.01 0.00 0.00 42.92 42.83 1smg s ASP 66 CO 0.65 -2.05 2.02 1.05 0.21 0.00 0.00 175.17 177.05 1smg h GLU 67 N 10.15 0.00 -0.14 8.23 9.09 -1.86 -1.96 114.58 138.09 1smg h GLU 67 Ca 0.18 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.59 1smg h GLU 67 Cb 0.99 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 28.09 1smg h GLU 67 CO 1.34 0.12 0.00 -0.40 0.05 0.00 0.00 179.01 180.12 1smg n ASP 68 N -3.44 2.92 -3.74 3.06 5.68 -1.26 -4.95 116.55 114.82 1smg n ASP 68 Ca -0.01 -1.89 -0.29 0.00 -0.50 0.00 0.00 54.79 52.10 1smg n ASP 68 Cb 0.29 -0.08 -0.02 0.00 -1.14 0.00 0.00 41.12 40.17 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 1.21 -0.47 0.12 6.12 0.00 -0.74 -4.79 105.19 106.65 1smg n GLY 69 Ca 0.14 0.10 -0.02 0.00 0.00 0.00 0.00 46.02 46.24 1smg n GLY 69 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1smg h SER 70 N -1.13 0.00 0.00 1.61 4.64 -1.92 -3.47 113.55 113.28 1smg h SER 70 Ca -0.48 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.84 1smg h SER 70 Cb 1.32 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.41 1smg h SER 70 CO 0.63 0.67 0.00 0.61 -0.87 0.00 0.00 176.83 177.87 1smg n GLY 71 N 0.50 1.09 2.98 -0.77 0.00 -1.26 -5.09 105.19 102.64 1smg n GLY 71 Ca -0.01 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.90 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 0.03 -0.13 2.61 -4.23 -1.26 -4.34 115.64 106.32 1smg s THR 72 Ca 0.00 -0.25 -0.06 0.00 -1.18 0.00 0.00 61.69 60.20 1smg s THR 72 Cb 0.00 -0.18 -0.04 0.00 1.34 0.00 0.00 72.50 73.62 1smg s THR 72 CO 0.00 -0.14 0.07 -0.63 -0.54 0.00 0.00 174.62 173.38 1smg s ILE 73 N -0.42 4.93 0.24 2.99 -1.09 -1.04 -4.93 121.20 121.87 1smg s ILE 73 Ca -0.05 -0.00 0.06 0.00 -2.23 0.00 0.00 60.65 58.42 1smg s ILE 73 Cb -0.03 -3.15 -0.03 0.00 -1.58 0.00 0.00 42.46 37.67 1smg s ILE 73 CO 0.00 0.57 0.30 -0.62 -1.23 0.00 0.00 174.94 173.96 1smg s ASP 74 N -0.56 6.06 0.38 3.58 -1.08 -1.26 -2.67 116.67 121.12 1smg s ASP 74 Ca 0.11 -0.03 0.21 0.00 -0.52 0.00 0.00 52.55 52.32 1smg s ASP 74 Cb -0.12 -1.71 1.26 0.00 -1.46 0.00 0.00 42.92 40.89 1smg s ASP 74 CO 0.02 -0.06 1.63 0.15 0.52 0.00 0.00 175.17 177.44 1smg h PHE 75 N 1.31 0.78 -0.08 -5.34 3.57 -2.00 0.46 116.94 115.65 1smg h PHE 75 Ca -0.51 0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.01 1smg h PHE 75 Cb 1.23 -0.20 -0.00 0.00 2.79 0.00 0.00 35.95 39.77 1smg h PHE 75 CO 0.49 -0.26 -0.03 0.93 -2.23 0.00 0.00 178.31 177.20 1smg h GLU 76 N 0.17 0.16 -0.05 1.11 5.08 -1.94 -2.70 114.58 116.41 1smg h GLU 76 Ca 0.79 -0.07 0.02 0.00 -1.00 0.00 0.00 59.36 59.09 1smg h GLU 76 Cb 2.08 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 31.32 1smg h GLU 76 CO -0.59 0.52 0.07 0.93 -1.00 0.00 0.00 179.01 178.94 1smg h GLU 77 N -0.21 0.00 0.71 2.33 5.08 -0.51 -2.70 114.58 119.28 1smg h GLU 77 Ca 0.02 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.34 1smg h GLU 77 Cb 0.47 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.73 1smg h GLU 77 CO 0.01 0.00 -0.34 0.35 -1.00 0.00 0.00 179.01 178.03 1smg h PHE 78 N 0.00 -0.88 -1.11 4.33 3.57 -0.81 -2.59 116.94 119.46 1smg h PHE 78 Ca 0.03 -0.02 0.32 0.00 3.53 0.00 0.00 57.97 61.83 1smg h PHE 78 Cb 0.16 0.29 -0.04 0.00 2.79 0.00 0.00 35.95 39.15 1smg h PHE 78 CO 0.00 -0.55 0.84 -0.07 -2.23 0.00 0.00 178.31 176.31 1smg h LEU 79 N -1.25 0.00 -0.27 0.59 3.38 -1.42 0.39 115.31 116.74 1smg h LEU 79 Ca -0.10 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.80 1smg h LEU 79 Cb 0.73 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.47 1smg h LEU 79 CO 0.16 0.00 -0.11 0.58 0.09 0.00 0.00 178.44 179.16 1smg h VAL 80 N 0.00 1.29 -0.74 1.22 2.07 -1.36 -2.48 116.25 116.25 1smg h VAL 80 Ca 0.53 -1.17 0.07 0.00 0.82 0.00 0.00 66.70 66.94 1smg h VAL 80 Cb 2.20 1.50 -0.06 0.00 -1.52 0.00 0.00 31.29 33.41 1smg h VAL 80 CO -0.01 0.37 0.42 -0.03 0.02 0.00 0.00 177.57 178.34 1smg h MET 81 N 0.28 0.73 0.91 1.57 -1.53 0.15 0.33 114.93 117.37 1smg h MET 81 Ca 0.06 -0.04 -0.04 0.00 -3.44 0.00 0.00 59.70 56.23 1smg h MET 81 Cb 0.61 -0.16 0.01 0.00 -0.55 0.00 0.00 31.60 31.50 1smg h MET 81 CO 0.03 0.48 -0.44 0.52 0.14 0.00 0.00 176.91 177.65 1smg h MET 82 N 0.75 -1.17 0.00 0.39 2.07 -1.39 -1.97 114.93 113.61 1smg h MET 82 Ca 0.34 0.08 0.00 0.00 -2.07 0.00 0.00 59.70 58.05 1smg h MET 82 Cb 0.24 0.27 0.00 0.00 -1.87 0.00 0.00 31.60 30.24 1smg h MET 82 CO -0.21 -0.78 0.00 0.28 1.07 0.00 0.00 176.91 177.27 1smg n VAL 83 N -5.59 1.32 -0.00 -2.22 0.31 -0.95 -2.35 118.33 108.85 1smg n VAL 83 Ca -0.15 0.54 -0.12 0.00 -0.01 0.00 0.00 64.34 64.59 1smg n VAL 83 Cb 0.48 -1.50 -0.07 0.00 -0.91 0.00 0.00 33.84 31.84 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 0.08 0.08 5.55 9.65 0.47 -3.16 114.38 127.05 1smg h ARG 84 Ca 0.00 -0.02 -0.26 0.00 -1.10 0.00 0.00 59.98 58.60 1smg h ARG 84 Cb 0.08 -0.01 -0.01 0.00 -1.39 0.00 0.00 29.97 28.64 1smg h ARG 84 CO 0.00 0.26 -1.26 1.96 2.80 0.00 0.00 179.97 183.73 1smg h GLN 85 N -0.11 0.17 0.00 0.20 1.08 -1.44 -3.34 115.11 111.67 1smg h GLN 85 Ca 0.02 -0.29 0.00 0.00 -1.45 0.00 0.00 58.65 56.92 1smg h GLN 85 Cb 0.21 0.11 0.00 0.00 -0.05 0.00 0.00 27.48 27.75 1smg h GLN 85 CO -0.00 1.09 0.00 -1.33 -0.95 0.00 0.00 178.83 177.64 1smg n MET 86 N -3.43 0.00 -3.50 1.46 2.81 -1.03 -4.56 117.12 108.86 1smg n MET 86 Ca -0.08 0.24 -0.28 0.00 -1.81 0.00 0.00 57.70 55.77 1smg n MET 86 Cb 1.00 -0.81 -0.14 0.00 -0.71 0.00 0.00 33.22 32.57 1smg n MET 86 CO 0.00 0.00 0.00 -1.59 1.51 0.00 0.00 175.97 175.89 1smg s LYS 87 N -0.62 0.32 -0.39 0.03 -2.85 -1.21 -4.98 119.74 110.04 1smg s LYS 87 Ca 0.00 -0.77 0.05 0.00 -1.00 0.00 0.00 55.97 54.25 1smg s LYS 87 Cb 0.00 -1.16 0.29 0.00 -2.06 0.00 0.00 37.83 34.90 1smg s LYS 87 CO 0.00 -1.09 1.24 -1.91 0.10 0.00 0.00 175.35 173.69 1smg n GLU 88 N 4.85 0.69 -0.22 1.78 4.07 -1.25 -4.93 120.64 125.61 1smg n GLU 88 Ca 0.00 -1.37 0.00 0.00 -0.06 0.00 0.00 57.16 55.73 1smg n GLU 88 Cb 0.41 -0.41 0.00 0.00 -0.06 0.00 0.00 31.44 31.38 1smg n GLU 88 CO 0.00 0.00 0.00 -0.40 -0.06 0.00 0.00 177.13 176.67 1smg n ASP 89 N 0.04 0.00 0.00 4.31 5.68 -1.26 -4.97 116.55 120.35 1smg n ASP 89 Ca -0.05 -1.30 0.00 0.00 -0.50 0.00 0.00 54.79 52.95 1smg n ASP 89 Cb 0.74 -0.06 0.00 0.00 -1.14 0.00 0.00 41.12 40.66 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87