#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 -4.03 -4.02 0.00 3.41 -1.26 -4.95 113.62 102.77 1smg n SER 2 Ca 0.00 0.20 -0.31 0.00 -0.26 0.00 0.00 58.87 58.50 1smg n SER 2 Cb 0.00 -0.93 -0.15 0.00 -0.26 0.00 0.00 64.21 62.87 1smg n SER 2 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1smg s MET 3 N -2.74 2.00 0.59 4.33 0.00 -1.26 -5.11 119.30 117.11 1smg s MET 3 Ca 0.47 -1.19 -0.00 0.00 0.00 0.00 0.00 55.69 54.97 1smg s MET 3 Cb -0.17 -2.76 0.04 0.00 0.00 0.00 0.00 34.83 31.95 1smg s MET 3 CO 0.75 -0.58 0.83 0.95 0.00 0.00 0.00 175.02 176.97 1smg s THR 4 N 1.22 2.57 0.32 3.16 -4.23 -1.26 -4.92 115.64 112.50 1smg s THR 4 Ca -0.07 -0.58 0.04 0.00 -1.18 0.00 0.00 61.69 59.89 1smg s THR 4 Cb -0.19 -2.99 0.13 0.00 1.34 0.00 0.00 72.50 70.78 1smg s THR 4 CO -0.06 0.00 1.82 0.44 -0.54 0.00 0.00 174.62 176.29 1smg h ASP 5 N -0.08 0.49 -0.09 3.99 3.32 -1.99 -0.49 116.42 121.57 1smg h ASP 5 Ca -0.42 -0.12 0.03 0.00 0.02 0.00 0.00 57.03 56.54 1smg h ASP 5 Cb 1.30 -0.13 -0.03 0.00 0.22 0.00 0.00 39.33 40.69 1smg h ASP 5 CO 0.54 0.62 -0.10 -0.61 -1.72 0.00 0.00 179.24 177.97 1smg h GLN 6 N 0.48 -0.12 0.00 3.56 4.15 -1.99 -0.44 115.11 120.75 1smg h GLN 6 Ca 0.09 0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.52 1smg h GLN 6 Cb 0.44 0.03 0.00 0.00 0.21 0.00 0.00 27.48 28.16 1smg h GLN 6 CO 0.02 -0.08 0.00 1.04 -1.93 0.00 0.00 178.83 177.88 1smg n GLN 7 N -5.24 0.15 0.05 1.69 6.02 -1.10 -2.98 117.38 115.98 1smg n GLN 7 Ca -0.04 0.18 -0.12 0.00 -0.01 0.00 0.00 57.00 57.01 1smg n GLN 7 Cb 0.16 -1.70 -0.09 0.00 1.02 0.00 0.00 30.24 29.63 1smg n GLN 7 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1smg h ALA 8 N 2.63 -0.19 0.00 -1.58 0.00 0.57 -2.31 119.26 118.39 1smg h ALA 8 Ca 0.00 -0.23 -0.03 0.00 0.00 0.00 0.00 54.91 54.65 1smg h ALA 8 Cb 0.58 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.44 1smg h ALA 8 CO 0.00 -0.35 -0.16 0.93 0.00 0.00 0.00 179.25 179.68 1smg h GLU 9 N -0.70 0.00 0.34 0.00 5.08 -1.45 -2.14 114.58 115.71 1smg h GLU 9 Ca -0.02 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.32 1smg h GLU 9 Cb 0.51 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.77 1smg h GLU 9 CO 0.03 0.16 -0.16 0.00 -1.00 0.00 0.00 179.01 178.04 1smg h ALA 10 N 1.84 -0.45 0.00 3.43 0.00 -1.47 -2.07 119.26 120.54 1smg h ALA 10 Ca -0.00 -0.19 -0.05 0.00 0.00 0.00 0.00 54.91 54.67 1smg h ALA 10 Cb 0.69 0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.64 1smg h ALA 10 CO 0.02 -0.52 -0.26 0.00 0.00 0.00 0.00 179.25 178.49 1smg h ARG 11 N -0.91 0.00 -0.13 0.00 3.08 -1.43 -0.90 114.38 114.09 1smg h ARG 11 Ca -0.05 0.00 -0.14 0.00 0.07 0.00 0.00 59.98 59.87 1smg h ARG 11 Cb 0.53 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.56 1smg h ARG 11 CO 0.08 0.26 -0.50 0.00 -1.07 0.00 0.00 179.97 178.73 1smg h ALA 12 N 1.74 0.89 0.00 0.04 0.00 -1.35 -3.10 119.26 117.49 1smg h ALA 12 Ca -0.00 -0.48 -0.11 0.00 0.00 0.00 0.00 54.91 54.32 1smg h ALA 12 Cb 0.55 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.24 1smg h ALA 12 CO 0.03 0.67 -1.12 0.35 0.00 0.00 0.00 179.25 179.18 1smg h PHE 13 N 0.28 0.00 -3.38 0.00 3.04 -0.98 -3.46 116.94 112.44 1smg h PHE 13 Ca 0.01 0.00 -0.55 0.00 3.98 0.00 0.00 57.97 61.41 1smg h PHE 13 Cb 0.98 0.00 -0.04 0.00 2.56 0.00 0.00 35.95 39.46 1smg h PHE 13 CO 0.03 0.41 -0.07 -0.51 -2.02 0.00 0.00 178.31 176.14 1smg s LEU 14 N -5.80 4.28 0.47 0.59 1.43 -0.38 -5.09 118.68 114.19 1smg s LEU 14 Ca -0.01 1.07 0.06 0.00 -1.03 0.00 0.00 54.13 54.22 1smg s LEU 14 Cb 0.09 -3.42 0.03 0.00 0.03 0.00 0.00 46.19 42.91 1smg s LEU 14 CO 0.79 0.04 0.65 -0.44 0.23 0.00 0.00 176.35 177.62 1smg s SER 15 N -1.89 5.48 0.11 2.29 0.01 -1.26 -4.83 113.70 113.61 1smg s SER 15 Ca 0.41 -0.36 -0.20 0.00 1.31 0.00 0.00 55.95 57.11 1smg s SER 15 Cb -0.14 -0.61 -0.08 0.00 0.21 0.00 0.00 66.02 65.40 1smg s SER 15 CO 0.20 -0.94 1.75 -0.33 0.41 0.00 0.00 173.24 174.33 1smg h GLU 16 N 0.43 0.22 -0.08 12.44 5.08 -1.98 -0.66 114.58 130.03 1smg h GLU 16 Ca -0.40 -0.02 -0.10 0.00 -1.00 0.00 0.00 59.36 57.85 1smg h GLU 16 Cb 1.28 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 30.47 1smg h GLU 16 CO 0.46 0.17 -0.42 1.05 -1.00 0.00 0.00 179.01 179.27 1smg h GLU 17 N 0.21 0.18 -0.00 2.33 4.11 -1.99 -1.51 114.58 117.91 1smg h GLU 17 Ca 0.06 -0.09 -0.11 0.00 0.07 0.00 0.00 59.36 59.30 1smg h GLU 17 Cb -0.00 -0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.23 1smg h GLU 17 CO -0.01 0.57 -0.51 1.98 0.07 0.00 0.00 179.01 181.11 1smg h MET 18 N 0.15 0.00 0.00 1.06 4.05 -1.82 -2.71 114.93 115.66 1smg h MET 18 Ca 0.01 -0.00 -0.14 0.00 -0.28 0.00 0.00 59.70 59.29 1smg h MET 18 Cb 0.80 0.00 -0.02 0.00 -0.80 0.00 0.00 31.60 31.58 1smg h MET 18 CO 0.06 0.51 -0.99 0.82 0.23 0.00 0.00 176.91 177.54 1smg h ILE 19 N 0.00 0.74 -0.33 1.77 2.04 -0.83 -3.24 117.51 117.66 1smg h ILE 19 Ca -0.01 -2.19 -0.10 0.00 1.00 0.00 0.00 64.86 63.57 1smg h ILE 19 Cb 0.91 2.26 -0.01 0.00 -0.74 0.00 0.00 36.82 39.24 1smg h ILE 19 CO 0.07 0.42 -0.17 0.00 0.00 0.00 0.00 178.15 178.47 1smg h ALA 20 N 1.43 0.47 -0.71 1.87 0.00 -1.08 -1.74 119.26 119.49 1smg h ALA 20 Ca -0.08 -0.35 -0.00 0.00 0.00 0.00 0.00 54.91 54.48 1smg h ALA 20 Cb 1.51 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 19.16 1smg h ALA 20 CO 0.06 0.39 0.43 1.49 0.00 0.00 0.00 179.25 181.61 1smg h GLU 21 N 0.47 0.96 -0.76 0.00 4.81 -1.59 -2.23 114.58 116.24 1smg h GLU 21 Ca 0.07 -0.09 -0.03 0.00 -0.13 0.00 0.00 59.36 59.18 1smg h GLU 21 Cb 0.71 -0.20 -0.03 0.00 0.63 0.00 0.00 28.75 29.85 1smg h GLU 21 CO 0.05 0.69 0.34 0.74 -0.73 0.00 0.00 179.01 180.10 1smg h PHE 22 N 0.97 1.12 -0.49 0.92 0.04 -1.54 -1.92 116.94 116.04 1smg h PHE 22 Ca 0.25 -0.07 0.10 0.00 2.80 0.00 0.00 57.97 61.06 1smg h PHE 22 Cb -0.03 -0.34 -0.03 0.00 2.20 0.00 0.00 35.95 37.75 1smg h PHE 22 CO -0.01 0.84 0.34 -0.22 -0.60 0.00 0.00 178.31 178.66 1smg h LYS 23 N 1.08 0.20 -0.25 1.51 3.11 -0.71 -0.99 116.57 120.52 1smg h LYS 23 Ca 0.26 -0.01 -0.00 0.00 -2.81 0.00 0.00 60.65 58.08 1smg h LYS 23 Cb 0.16 -0.05 -0.01 0.00 -1.00 0.00 0.00 32.23 31.33 1smg h LYS 23 CO -0.03 0.13 0.15 0.00 -2.81 0.00 0.00 179.45 176.90 1smg h ALA 24 N 1.75 0.32 0.00 5.00 0.00 -1.08 -1.72 119.26 123.54 1smg h ALA 24 Ca 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.09 1smg h ALA 24 Cb 0.63 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.32 1smg h ALA 24 CO -0.04 -0.17 0.00 0.00 0.00 0.00 0.00 179.25 179.04 1smg h ALA 25 N 1.05 1.00 -0.08 0.00 0.00 -1.27 -3.26 119.26 116.70 1smg h ALA 25 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1smg h ALA 25 Cb 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1smg h ALA 25 CO -0.02 0.00 0.00 0.34 0.00 0.00 0.00 179.25 179.57 1smg n PHE 26 N -2.49 0.00 0.24 0.00 7.35 -0.49 -1.97 117.46 120.10 1smg n PHE 26 Ca 0.03 0.00 0.13 0.00 -0.76 0.00 0.00 57.45 56.86 1smg n PHE 26 Cb 0.35 -0.49 0.70 0.00 0.35 0.00 0.00 39.48 40.40 1smg n PHE 26 CO 0.00 0.00 0.00 0.38 -0.76 0.00 0.00 176.76 176.38 1smg h ASP 27 N 0.00 0.00 -0.08 -2.13 3.04 -1.66 -1.80 116.42 113.78 1smg h ASP 27 Ca 0.00 0.00 -0.00 0.00 -3.24 0.00 0.00 57.03 53.79 1smg h ASP 27 Cb 0.00 0.00 -0.00 0.00 -1.04 0.00 0.00 39.33 38.29 1smg h ASP 27 CO 0.00 0.00 0.04 0.24 -2.04 0.00 0.00 179.24 177.48 1smg h MET 28 N 0.00 0.12 -0.00 4.15 2.86 -1.44 -2.09 114.93 118.53 1smg h MET 28 Ca 0.00 -0.02 0.00 0.00 -2.06 0.00 0.00 59.70 57.62 1smg h MET 28 Cb 0.34 -0.02 0.00 0.00 0.06 0.00 0.00 31.60 31.98 1smg h MET 28 CO 0.00 0.22 -0.01 1.19 1.06 0.00 0.00 176.91 179.37 1smg n PHE 29 N -4.95 0.00 -2.92 -0.22 3.72 -0.69 -4.47 117.46 107.93 1smg n PHE 29 Ca -0.06 0.00 -0.44 0.00 -0.05 0.00 0.00 57.45 56.90 1smg n PHE 29 Cb 0.10 -0.22 -0.01 0.00 -0.94 0.00 0.00 39.48 38.40 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 -2.45 6.88 0.17 4.37 1.01 -0.79 -4.78 116.67 121.08 1smg s ASP 30 Ca 0.32 -2.57 0.04 0.00 0.71 0.00 0.00 52.55 51.05 1smg s ASP 30 Cb 0.21 -2.41 0.01 0.00 1.01 0.00 0.00 42.92 41.74 1smg s ASP 30 CO 0.44 -0.90 1.39 0.00 0.21 0.00 0.00 175.17 176.32 1smg h ALA 31 N 7.88 0.56 0.00 5.23 0.00 -1.80 -3.16 119.26 127.97 1smg h ALA 31 Ca 0.26 -0.73 -0.14 0.00 0.00 0.00 0.00 54.91 54.30 1smg h ALA 31 Cb 0.94 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.62 1smg h ALA 31 CO 1.20 0.95 -0.66 -0.44 0.00 0.00 0.00 179.25 180.30 1smg h ASP 32 N 0.08 0.00 -0.92 0.00 5.19 -1.94 -3.47 116.42 115.35 1smg h ASP 32 Ca -0.03 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.38 1smg h ASP 32 Cb 1.49 0.00 0.00 0.00 0.18 0.00 0.00 39.33 41.00 1smg h ASP 32 CO 0.13 0.66 0.00 0.61 -3.12 0.00 0.00 179.24 177.51 1smg n GLY 33 N 1.07 0.95 1.03 2.75 0.00 -1.19 -4.95 105.19 104.84 1smg n GLY 33 Ca 0.01 -0.64 0.12 0.00 0.00 0.00 0.00 46.02 45.50 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 -0.48 1.35 2.15 -0.02 0.00 -1.26 -4.92 105.19 102.02 1smg n GLY 34 Ca 0.00 -0.69 -0.05 0.00 0.00 0.00 0.00 46.02 45.28 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 1.42 0.78 3.64 -0.02 0.00 -1.26 -4.99 105.19 104.76 1smg n GLY 35 Ca 0.18 -0.81 -0.09 0.00 0.00 0.00 0.00 46.02 45.29 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 -2.93 -0.65 -0.15 1.61 1.47 -1.26 -3.93 116.67 110.82 1smg s ASP 36 Ca 0.00 1.17 -0.05 0.00 1.18 0.00 0.00 52.55 54.85 1smg s ASP 36 Cb 0.00 1.21 -0.03 0.00 -0.34 0.00 0.00 42.92 43.76 1smg s ASP 36 CO 0.00 -0.19 -0.01 0.27 0.68 0.00 0.00 175.17 175.92 1smg s ILE 37 N 0.73 4.19 0.86 2.11 -4.36 -0.33 -4.82 121.20 119.59 1smg s ILE 37 Ca -0.02 -0.26 -0.15 0.00 -0.26 0.00 0.00 60.65 59.96 1smg s ILE 37 Cb -0.05 -2.84 -0.02 0.00 1.25 0.00 0.00 42.46 40.80 1smg s ILE 37 CO -0.08 0.50 0.27 -1.20 0.24 0.00 0.00 174.94 174.67 1smg n SER 38 N 3.37 -2.35 0.00 4.36 7.64 -1.26 -2.67 113.62 122.71 1smg n SER 38 Ca -0.17 0.41 0.11 0.00 1.01 0.00 0.00 58.87 60.22 1smg n SER 38 Cb 0.52 -1.14 0.59 0.00 -1.01 0.00 0.00 64.21 63.17 1smg n SER 38 CO 0.00 0.00 0.00 0.35 -3.01 0.00 0.00 175.04 172.38 1smg n THR 39 N -2.97 0.17 0.08 0.44 -2.24 -1.26 -2.66 114.28 105.83 1smg n THR 39 Ca 0.07 0.04 -0.08 0.00 -2.27 0.00 0.00 64.05 61.81 1smg n THR 39 Cb 0.52 -0.70 0.05 0.00 -2.10 0.00 0.00 70.33 68.10 1smg n THR 39 CO 0.00 0.00 0.00 0.07 -0.57 0.00 0.00 175.07 174.57 1smg h LYS 40 N 0.00 0.27 0.00 -0.78 2.10 -1.96 -2.99 116.57 113.21 1smg h LYS 40 Ca 0.00 -0.23 0.00 0.00 -2.00 0.00 0.00 60.65 58.42 1smg h LYS 40 Cb 0.09 0.05 0.00 0.00 -0.90 0.00 0.00 32.23 31.47 1smg h LYS 40 CO 0.00 0.89 -0.62 0.00 -2.00 0.00 0.00 179.45 177.72 1smg n ALA 41 N -2.48 3.14 0.20 0.07 0.00 -1.09 -3.85 120.51 116.51 1smg n ALA 41 Ca -0.03 -0.29 0.18 0.00 0.00 0.00 0.00 53.44 53.30 1smg n ALA 41 Cb 0.71 -1.14 0.80 0.00 0.00 0.00 0.00 19.45 19.82 1smg n ALA 41 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1smg h LEU 42 N 0.00 0.00 -0.30 0.00 -0.00 -1.52 0.15 115.31 113.64 1smg h LEU 42 Ca 0.00 0.00 -0.20 0.00 -0.00 0.00 0.00 57.88 57.68 1smg h LEU 42 Cb 0.67 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.33 1smg h LEU 42 CO 0.00 0.00 -0.71 1.23 -0.00 0.00 0.00 178.44 178.96 1smg h GLY 43 N 0.00 0.72 1.24 0.83 0.00 -1.73 -3.10 103.07 101.03 1smg h GLY 43 Ca 0.10 -0.97 -0.13 0.00 0.00 0.00 0.00 47.33 46.33 1smg h GLY 43 CO -0.00 0.87 -0.25 -0.84 0.00 0.00 0.00 176.54 176.32 1smg h THR 44 N 0.46 1.27 -0.27 4.70 2.02 -0.96 -3.07 112.91 117.06 1smg h THR 44 Ca -0.03 -1.40 0.05 0.00 0.77 0.00 0.00 66.41 65.81 1smg h THR 44 Cb 1.31 1.22 -0.05 0.00 -1.74 0.00 0.00 68.15 68.88 1smg h THR 44 CO 0.14 0.47 -0.06 0.58 0.37 0.00 0.00 175.52 177.02 1smg h VAL 45 N 0.74 0.74 -0.83 3.16 2.07 -1.43 0.65 116.25 121.35 1smg h VAL 45 Ca 0.09 -0.00 0.22 0.00 0.82 0.00 0.00 66.70 67.84 1smg h VAL 45 Cb 0.80 0.73 -0.04 0.00 -1.52 0.00 0.00 31.29 31.25 1smg h VAL 45 CO 0.07 0.00 0.58 0.24 0.02 0.00 0.00 177.57 178.48 1smg h MET 46 N 0.01 0.10 0.07 1.57 2.86 -1.46 -0.74 114.93 117.34 1smg h MET 46 Ca 0.13 -0.01 -0.00 0.00 -2.06 0.00 0.00 59.70 57.76 1smg h MET 46 Cb 0.20 -0.02 0.00 0.00 0.06 0.00 0.00 31.60 31.83 1smg h MET 46 CO -0.27 0.07 -0.03 -0.09 1.06 0.00 0.00 176.91 177.64 1smg h ARG 47 N 0.11 -0.09 0.51 1.72 2.43 -0.87 0.26 114.38 118.44 1smg h ARG 47 Ca 0.40 0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.57 1smg h ARG 47 Cb 1.43 0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 30.99 1smg h ARG 47 CO -0.05 0.36 -0.41 0.52 -1.51 0.00 0.00 179.97 178.88 1smg h MET 48 N -0.57 -0.87 -0.09 0.20 2.86 -0.72 -0.49 114.93 115.24 1smg h MET 48 Ca -0.01 0.06 0.03 0.00 -2.06 0.00 0.00 59.70 57.72 1smg h MET 48 Cb 0.48 0.20 -0.00 0.00 0.06 0.00 0.00 31.60 32.34 1smg h MET 48 CO 0.02 -0.58 0.19 -0.07 1.06 0.00 0.00 176.91 177.52 1smg h LEU 49 N -0.91 0.00 0.00 1.22 3.38 -1.39 -3.45 115.31 114.17 1smg h LEU 49 Ca -0.06 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.91 1smg h LEU 49 Cb 0.77 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.52 1smg h LEU 49 CO -0.00 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.14 1smg n GLY 50 N -1.28 2.53 3.42 0.83 0.00 -0.19 -5.08 105.19 105.43 1smg n GLY 50 Ca -0.00 -0.82 -0.44 0.00 0.00 0.00 0.00 46.02 44.75 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 0.35 -2.96 1.61 3.00 0.80 -4.74 117.38 115.44 1smg n GLN 51 Ca 0.00 0.13 -0.15 0.00 -0.01 0.00 0.00 57.00 56.96 1smg n GLN 51 Cb 0.00 -1.26 0.00 0.00 0.00 0.00 0.00 30.24 28.98 1smg n GLN 51 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.06 175.35 1smg n ASN 52 N 1.76 -1.25 -2.73 1.08 4.05 -1.26 -3.31 115.26 113.60 1smg n ASN 52 Ca 0.13 -3.10 -0.11 0.00 0.45 0.00 0.00 54.58 51.95 1smg n ASN 52 Cb 0.34 0.65 0.08 0.00 1.23 0.00 0.00 39.78 42.07 1smg n ASN 52 CO 0.00 0.00 0.00 -0.81 -3.05 0.00 0.00 177.26 173.40 1smg n PRO 53 N 1.22 -0.69 -3.42 1.20 -0.04 -1.26 -5.05 135.00 126.97 1smg n PRO 53 Ca 0.15 -0.74 -0.33 0.00 -0.04 0.00 0.00 63.50 62.54 1smg n PRO 53 Cb 0.61 -0.52 -0.05 0.00 -0.04 0.00 0.00 33.50 33.49 1smg n PRO 53 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1smg s THR 54 N -2.01 4.92 0.20 0.52 -4.23 -1.26 -4.98 115.64 108.81 1smg s THR 54 Ca 0.27 0.59 -0.12 0.00 -1.18 0.00 0.00 61.69 61.26 1smg s THR 54 Cb -0.01 -3.66 0.15 0.00 1.34 0.00 0.00 72.50 70.32 1smg s THR 54 CO 0.19 0.08 1.69 0.50 -0.54 0.00 0.00 174.62 176.55 1smg h LYS 55 N 3.03 0.19 0.09 3.99 3.64 -2.00 -1.84 116.57 123.67 1smg h LYS 55 Ca -0.48 -0.01 0.01 0.00 -1.27 0.00 0.00 60.65 58.91 1smg h LYS 55 Cb 1.18 -0.04 -0.05 0.00 -0.41 0.00 0.00 32.23 32.91 1smg h LYS 55 CO 0.68 0.12 -0.54 0.93 -2.27 0.00 0.00 179.45 178.37 1smg h GLU 56 N 0.19 -0.71 -0.81 1.90 4.39 -2.00 -0.74 114.58 116.80 1smg h GLU 56 Ca 0.29 0.05 0.19 0.00 0.34 0.00 0.00 59.36 60.23 1smg h GLU 56 Cb 0.43 0.16 -0.13 0.00 -0.10 0.00 0.00 28.75 29.12 1smg h GLU 56 CO -0.41 -0.47 0.18 0.93 -1.16 0.00 0.00 179.01 178.08 1smg h GLU 57 N -0.74 0.22 -0.65 2.33 4.39 -1.79 0.25 114.58 118.59 1smg h GLU 57 Ca -0.00 -0.01 0.10 0.00 0.34 0.00 0.00 59.36 59.79 1smg h GLU 57 Cb 0.75 -0.05 -0.08 0.00 -0.10 0.00 0.00 28.75 29.28 1smg h GLU 57 CO -0.31 0.15 0.26 1.25 -1.16 0.00 0.00 179.01 179.19 1smg h LEU 58 N 0.23 0.26 -0.85 1.33 6.46 -0.37 -0.23 115.31 122.14 1smg h LEU 58 Ca 0.48 0.08 0.04 0.00 -0.12 0.00 0.00 57.88 58.36 1smg h LEU 58 Cb 0.88 0.05 -0.05 0.00 -0.73 0.00 0.00 40.66 40.81 1smg h LEU 58 CO -0.59 0.15 0.54 -0.78 -0.62 0.00 0.00 178.44 177.14 1smg h ASP 59 N 0.44 0.89 0.91 1.25 1.82 0.31 0.59 116.42 122.63 1smg h ASP 59 Ca 0.33 0.00 -0.01 0.00 -0.39 0.00 0.00 57.03 56.96 1smg h ASP 59 Cb 0.42 -0.19 -0.00 0.00 0.68 0.00 0.00 39.33 40.24 1smg h ASP 59 CO -0.32 0.60 -0.05 0.00 -1.61 0.00 0.00 179.24 177.86 1smg h ALA 60 N 1.37 1.02 0.05 -0.78 0.00 -0.67 -3.14 119.26 117.10 1smg h ALA 60 Ca 0.35 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.21 1smg h ALA 60 Cb 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.83 1smg h ALA 60 CO -0.13 0.06 -0.02 0.82 0.00 0.00 0.00 179.25 179.98 1smg h ILE 61 N 0.00 1.15 -0.95 0.00 2.04 0.58 -3.03 117.51 117.31 1smg h ILE 61 Ca -0.00 -1.65 0.30 0.00 1.00 0.00 0.00 64.86 64.51 1smg h ILE 61 Cb 0.52 2.09 -0.16 0.00 -0.74 0.00 0.00 36.82 38.52 1smg h ILE 61 CO 0.01 0.36 0.28 0.40 0.00 0.00 0.00 178.15 179.19 1smg h ILE 62 N -0.92 0.15 -0.24 -0.67 5.03 -1.24 0.35 117.51 119.98 1smg h ILE 62 Ca -0.01 -0.04 -0.06 0.00 -0.12 0.00 0.00 64.86 64.64 1smg h ILE 62 Cb 0.63 0.03 -0.01 0.00 -3.03 0.00 0.00 36.82 34.44 1smg h ILE 62 CO 0.01 0.02 -0.07 -0.33 -0.68 0.00 0.00 178.15 177.10 1smg h GLU 63 N 0.11 0.47 0.00 2.37 3.07 -1.62 -1.48 114.58 117.50 1smg h GLU 63 Ca 0.65 -0.18 0.00 0.00 -0.50 0.00 0.00 59.36 59.33 1smg h GLU 63 Cb 1.47 -0.02 0.00 0.00 -0.84 0.00 0.00 28.75 29.35 1smg h GLU 63 CO -0.76 0.70 0.00 0.39 -1.40 0.00 0.00 179.01 177.95 1smg n GLU 64 N -4.56 0.00 -0.08 2.33 4.71 0.95 -3.12 120.64 120.88 1smg n GLU 64 Ca -0.04 0.20 -0.17 0.00 -0.01 0.00 0.00 57.16 57.14 1smg n GLU 64 Cb 0.30 -1.51 -0.13 0.00 -1.01 0.00 0.00 31.44 29.10 1smg n GLU 64 CO 0.00 0.00 0.00 0.28 0.09 0.00 0.00 177.13 177.50 1smg n VAL 65 N -1.51 1.57 -2.83 2.62 0.31 0.45 -4.68 118.33 114.26 1smg n VAL 65 Ca 0.04 -0.65 -0.43 0.00 -0.01 0.00 0.00 64.34 63.29 1smg n VAL 65 Cb 0.21 -1.37 -0.02 0.00 -0.91 0.00 0.00 33.84 31.75 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 -6.52 6.70 0.41 4.52 1.11 -0.58 -4.80 116.67 117.50 1smg s ASP 66 Ca -0.26 -2.13 0.16 0.00 0.18 0.00 0.00 52.55 50.50 1smg s ASP 66 Cb 0.08 -2.45 0.87 0.00 1.07 0.00 0.00 42.92 42.49 1smg s ASP 66 CO 0.69 -1.10 1.88 1.05 1.18 0.00 0.00 175.17 178.87 1smg h GLU 67 N 8.63 0.00 -0.01 8.23 -0.00 -1.83 -2.06 114.58 127.53 1smg h GLU 67 Ca 0.22 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.58 1smg h GLU 67 Cb 0.98 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.73 1smg h GLU 67 CO 1.22 0.31 -0.31 -0.40 -0.00 0.00 0.00 179.01 179.83 1smg n ASP 68 N -4.01 1.62 -3.00 3.06 5.68 -1.26 -4.94 116.55 113.70 1smg n ASP 68 Ca -0.02 -1.28 -0.20 0.00 -0.50 0.00 0.00 54.79 52.79 1smg n ASP 68 Cb 0.37 0.26 0.01 0.00 -1.14 0.00 0.00 41.12 40.61 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 1.36 -0.50 0.21 6.12 0.00 -0.78 -4.81 105.19 106.80 1smg n GLY 69 Ca 0.12 0.07 0.05 0.00 0.00 0.00 0.00 46.02 46.26 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 -0.79 0.00 0.00 1.61 4.64 -1.92 -3.46 113.55 113.63 1smg h SER 70 Ca -0.42 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.90 1smg h SER 70 Cb 1.29 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.38 1smg h SER 70 CO 0.50 0.25 0.00 0.61 -0.87 0.00 0.00 176.83 177.32 1smg n GLY 71 N -0.76 1.13 3.33 -0.77 0.00 -1.26 -5.09 105.19 101.77 1smg n GLY 71 Ca -0.02 0.00 -0.10 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 0.08 -0.03 2.61 -4.23 -1.26 -4.61 115.64 106.20 1smg s THR 72 Ca 0.00 -0.85 0.06 0.00 -1.18 0.00 0.00 61.69 59.72 1smg s THR 72 Cb 0.00 -1.36 -0.02 0.00 1.34 0.00 0.00 72.50 72.45 1smg s THR 72 CO 0.00 -0.35 -0.20 -0.63 -0.54 0.00 0.00 174.62 172.90 1smg s ILE 73 N -3.85 2.62 0.45 2.99 -1.09 -1.09 -4.89 121.20 116.33 1smg s ILE 73 Ca 0.06 -0.94 0.05 0.00 -2.23 0.00 0.00 60.65 57.59 1smg s ILE 73 Cb 0.02 -2.00 -0.05 0.00 -1.58 0.00 0.00 42.46 38.85 1smg s ILE 73 CO -0.09 0.55 0.01 -1.81 -1.23 0.00 0.00 174.94 172.38 1smg s ASP 74 N -0.78 3.91 0.34 3.58 1.11 -1.26 -1.18 116.67 122.38 1smg s ASP 74 Ca 0.11 -1.48 0.08 0.00 0.18 0.00 0.00 52.55 51.44 1smg s ASP 74 Cb -0.10 -0.02 0.78 0.00 1.07 0.00 0.00 42.92 44.65 1smg s ASP 74 CO 0.01 -0.62 1.84 0.15 1.18 0.00 0.00 175.17 177.72 1smg h PHE 75 N 1.62 0.91 0.79 4.23 3.57 -1.99 0.21 116.94 126.28 1smg h PHE 75 Ca -0.44 0.03 -0.04 0.00 3.53 0.00 0.00 57.97 61.05 1smg h PHE 75 Cb 1.27 -0.28 0.01 0.00 2.79 0.00 0.00 35.95 39.73 1smg h PHE 75 CO 1.04 0.29 -0.38 0.93 -2.23 0.00 0.00 178.31 177.97 1smg h GLU 76 N 0.73 -1.02 0.00 1.11 4.39 -1.95 -1.92 114.58 115.92 1smg h GLU 76 Ca 0.50 0.07 0.00 0.00 0.34 0.00 0.00 59.36 60.27 1smg h GLU 76 Cb 0.79 0.23 0.00 0.00 -0.10 0.00 0.00 28.75 29.67 1smg h GLU 76 CO -0.26 -0.68 0.00 0.39 -1.16 0.00 0.00 179.01 177.30 1smg n GLU 77 N -4.87 0.09 0.29 2.33 1.02 -0.94 -2.90 120.64 115.65 1smg n GLU 77 Ca -0.13 0.49 -0.12 0.00 -0.02 0.00 0.00 57.16 57.38 1smg n GLU 77 Cb 0.42 -1.73 -0.06 0.00 -0.02 0.00 0.00 31.44 30.06 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 -0.71 -0.94 -0.32 3.57 0.22 -2.71 116.94 116.04 1smg h PHE 78 Ca 0.00 -0.02 0.27 0.00 3.53 0.00 0.00 57.97 61.76 1smg h PHE 78 Cb 0.12 0.23 -0.04 0.00 2.79 0.00 0.00 35.95 39.06 1smg h PHE 78 CO 0.00 -0.44 0.97 -0.07 -2.23 0.00 0.00 178.31 176.54 1smg h LEU 79 N -1.10 0.00 -0.01 0.59 3.38 -1.37 0.48 115.31 117.27 1smg h LEU 79 Ca -0.08 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.89 1smg h LEU 79 Cb 0.59 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.34 1smg h LEU 79 CO 0.13 0.00 -0.01 0.58 0.09 0.00 0.00 178.44 179.23 1smg h VAL 80 N 0.00 1.32 -0.29 1.22 2.07 -1.58 -2.51 116.25 116.48 1smg h VAL 80 Ca 0.45 -0.96 0.08 0.00 0.82 0.00 0.00 66.70 67.09 1smg h VAL 80 Cb 2.38 1.94 -0.01 0.00 -1.52 0.00 0.00 31.29 34.08 1smg h VAL 80 CO -0.00 0.25 0.21 0.24 0.02 0.00 0.00 177.57 178.29 1smg h MET 81 N -0.37 0.00 0.26 1.57 2.86 0.08 0.34 114.93 119.68 1smg h MET 81 Ca 0.00 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.63 1smg h MET 81 Cb 0.42 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.08 1smg h MET 81 CO 0.00 0.00 -0.13 0.52 1.06 0.00 0.00 176.91 178.36 1smg h MET 82 N 0.00 -0.34 0.00 1.72 2.07 -1.21 -3.00 114.93 114.17 1smg h MET 82 Ca 0.14 0.02 0.00 0.00 -2.07 0.00 0.00 59.70 57.79 1smg h MET 82 Cb 0.55 0.08 0.00 0.00 -1.87 0.00 0.00 31.60 30.36 1smg h MET 82 CO -0.00 -0.23 0.04 0.28 1.07 0.00 0.00 176.91 178.07 1smg h VAL 83 N -0.55 0.00 0.18 -2.22 2.07 -1.25 -1.64 116.25 112.84 1smg h VAL 83 Ca -0.04 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.47 1smg h VAL 83 Cb 0.27 0.50 0.00 0.00 -1.52 0.00 0.00 31.29 30.55 1smg h VAL 83 CO 0.06 0.00 -0.09 -0.09 0.02 0.00 0.00 177.57 177.47 1smg h ARG 84 N 0.00 -0.24 0.11 1.57 2.43 -0.79 -1.27 114.38 116.19 1smg h ARG 84 Ca 0.00 0.02 -0.20 0.00 -0.81 0.00 0.00 59.98 58.99 1smg h ARG 84 Cb 0.07 0.05 0.01 0.00 -0.42 0.00 0.00 29.97 29.68 1smg h ARG 84 CO 0.00 0.01 -0.94 0.37 -1.51 0.00 0.00 179.97 177.90 1smg h GLN 85 N -0.47 0.23 0.08 0.20 5.75 -1.40 -3.06 115.11 116.43 1smg h GLN 85 Ca -0.03 -0.39 0.02 0.00 -0.15 0.00 0.00 58.65 58.11 1smg h GLN 85 Cb 0.36 0.14 -0.05 0.00 1.07 0.00 0.00 27.48 29.01 1smg h GLN 85 CO 0.04 1.18 -0.47 0.52 -2.65 0.00 0.00 178.83 177.46 1smg h MET 86 N -0.47 -0.65 -2.40 1.69 2.86 -1.41 -2.86 114.93 111.70 1smg h MET 86 Ca -0.19 0.04 -0.77 0.00 -2.06 0.00 0.00 59.70 56.72 1smg h MET 86 Cb 1.58 0.15 -0.30 0.00 0.06 0.00 0.00 31.60 33.09 1smg h MET 86 CO 0.08 -0.43 0.67 1.63 1.06 0.00 0.00 176.91 179.91 1smg n LYS 87 N -5.47 4.79 -0.05 1.72 5.02 -0.48 -4.68 118.16 119.01 1smg n LYS 87 Ca -0.07 -4.67 -0.04 0.00 -2.02 0.00 0.00 58.31 51.51 1smg n LYS 87 Cb 0.39 -2.44 -0.01 0.00 -0.02 0.00 0.00 35.03 32.96 1smg n LYS 87 CO 0.00 0.00 0.00 -1.91 -0.52 0.00 0.00 177.40 174.97 1smg n GLU 88 N 0.26 0.34 -0.47 1.97 0.00 -1.08 -4.77 120.64 116.89 1smg n GLU 88 Ca 0.39 0.44 0.00 0.00 0.00 0.00 0.00 57.16 58.00 1smg n GLU 88 Cb 0.30 -1.44 0.00 0.00 0.00 0.00 0.00 31.44 30.30 1smg n GLU 88 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.13 176.88 1smg n ASP 89 N -4.00 0.00 0.00 4.31 9.92 -1.26 -5.09 116.55 120.43 1smg n ASP 89 Ca -0.05 -1.63 0.00 0.00 -0.53 0.00 0.00 54.79 52.58 1smg n ASP 89 Cb 0.20 -0.13 0.00 0.00 -0.64 0.00 0.00 41.12 40.56 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33