#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smg s SER 2 N 0.00 5.87 -0.18 0.00 0.01 -1.26 -5.10 113.70 113.04 1smg s SER 2 Ca 0.00 -0.11 -0.04 0.00 1.31 0.00 0.00 55.95 57.11 1smg s SER 2 Cb 0.00 -1.60 -0.02 0.00 0.21 0.00 0.00 66.02 64.61 1smg s SER 2 CO 0.00 -0.06 -0.02 -0.32 0.41 0.00 0.00 173.24 173.25 1smg s MET 3 N -3.91 3.61 -0.01 12.44 1.75 -1.26 -5.08 119.30 126.84 1smg s MET 3 Ca 0.33 -0.53 0.05 0.00 -1.25 0.00 0.00 55.69 54.29 1smg s MET 3 Cb -0.08 -2.99 -0.01 0.00 2.84 0.00 0.00 34.83 34.58 1smg s MET 3 CO 0.27 0.09 -0.15 0.95 -0.65 0.00 0.00 175.02 175.53 1smg s THR 4 N 0.76 1.15 0.65 10.11 -4.23 -1.26 -4.99 115.64 117.84 1smg s THR 4 Ca -0.01 -0.66 0.32 0.00 -1.18 0.00 0.00 61.69 60.17 1smg s THR 4 Cb -0.14 -0.97 0.32 0.00 1.34 0.00 0.00 72.50 73.05 1smg s THR 4 CO 0.02 0.30 1.99 0.44 -0.54 0.00 0.00 174.62 176.83 1smg h ASP 5 N 5.71 0.00 -0.50 3.99 5.19 -2.00 -0.60 116.42 128.21 1smg h ASP 5 Ca -0.35 0.00 -0.01 0.00 -0.62 0.00 0.00 57.03 56.05 1smg h ASP 5 Cb 1.16 0.00 -0.02 0.00 0.18 0.00 0.00 39.33 40.65 1smg h ASP 5 CO 0.48 0.00 0.27 1.56 -3.12 0.00 0.00 179.24 178.44 1smg h GLN 6 N 0.00 0.69 0.00 3.56 1.08 -1.99 -1.27 115.11 117.18 1smg h GLN 6 Ca 0.00 -0.08 0.00 0.00 -1.45 0.00 0.00 58.65 57.12 1smg h GLN 6 Cb 0.55 -0.14 0.00 0.00 -0.05 0.00 0.00 27.48 27.84 1smg h GLN 6 CO 0.00 0.54 0.00 1.96 -0.95 0.00 0.00 178.83 180.38 1smg h GLN 7 N 0.66 0.00 -0.10 1.46 7.50 -1.41 -1.69 115.11 121.52 1smg h GLN 7 Ca 0.17 0.00 -0.06 0.00 0.50 0.00 0.00 58.65 59.26 1smg h GLN 7 Cb 0.05 0.00 0.00 0.00 0.05 0.00 0.00 27.48 27.58 1smg h GLN 7 CO -0.03 0.00 -0.19 0.00 -1.50 0.00 0.00 178.83 177.11 1smg h ALA 8 N 2.31 0.16 0.00 3.87 0.00 -1.20 -2.51 119.26 121.89 1smg h ALA 8 Ca 0.00 -0.36 -0.23 0.00 0.00 0.00 0.00 54.91 54.32 1smg h ALA 8 Cb 0.49 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 18.22 1smg h ALA 8 CO 0.00 0.09 -1.20 0.93 0.00 0.00 0.00 179.25 179.08 1smg h GLU 9 N -0.13 0.00 0.74 0.00 5.08 -1.45 -2.73 114.58 116.09 1smg h GLU 9 Ca 0.01 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.33 1smg h GLU 9 Cb 0.77 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.02 1smg h GLU 9 CO 0.04 0.78 -0.36 0.00 -1.00 0.00 0.00 179.01 178.47 1smg h ALA 10 N 1.06 -1.12 -0.73 3.43 0.00 -1.36 0.06 119.26 120.60 1smg h ALA 10 Ca -0.10 -0.22 -0.03 0.00 0.00 0.00 0.00 54.91 54.56 1smg h ALA 10 Cb 1.81 0.39 -0.03 0.00 0.00 0.00 0.00 17.79 19.95 1smg h ALA 10 CO 0.11 -1.05 0.34 0.00 0.00 0.00 0.00 179.25 178.65 1smg h ARG 11 N -1.13 1.05 0.00 0.00 3.08 -1.60 -0.99 114.38 114.79 1smg h ARG 11 Ca -0.10 -0.16 -0.00 0.00 0.07 0.00 0.00 59.98 59.79 1smg h ARG 11 Cb 0.77 -0.19 -0.00 0.00 0.08 0.00 0.00 29.97 30.63 1smg h ARG 11 CO 0.17 0.83 -0.02 0.00 -1.07 0.00 0.00 179.97 179.88 1smg h ALA 12 N 1.17 1.54 0.00 0.04 0.00 -1.45 -1.34 119.26 119.22 1smg h ALA 12 Ca 0.25 -0.02 -0.18 0.00 0.00 0.00 0.00 54.91 54.96 1smg h ALA 12 Cb 0.13 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 17.88 1smg h ALA 12 CO -0.03 0.02 -1.30 0.35 0.00 0.00 0.00 179.25 178.29 1smg h PHE 13 N 0.00 0.00 -3.09 0.00 3.04 0.10 -3.46 116.94 113.54 1smg h PHE 13 Ca -0.00 0.00 -0.60 0.00 3.98 0.00 0.00 57.97 61.35 1smg h PHE 13 Cb 0.05 0.00 -0.05 0.00 2.56 0.00 0.00 35.95 38.51 1smg h PHE 13 CO 0.00 0.67 -0.22 -0.51 -2.02 0.00 0.00 178.31 176.23 1smg s LEU 14 N -6.00 4.39 0.50 0.59 1.43 -0.48 -5.09 118.68 114.02 1smg s LEU 14 Ca -0.02 0.86 0.07 0.00 -1.03 0.00 0.00 54.13 54.02 1smg s LEU 14 Cb 0.08 -2.87 0.04 0.00 0.03 0.00 0.00 46.19 43.48 1smg s LEU 14 CO 0.80 0.22 0.69 -0.94 0.23 0.00 0.00 176.35 177.35 1smg s SER 15 N -1.54 5.37 0.22 2.29 1.04 -1.26 -4.85 113.70 114.97 1smg s SER 15 Ca 0.30 -0.50 -0.09 0.00 0.48 0.00 0.00 55.95 56.15 1smg s SER 15 Cb -0.15 -0.36 0.18 0.00 0.10 0.00 0.00 66.02 65.79 1smg s SER 15 CO 0.16 -1.05 1.87 -0.08 0.98 0.00 0.00 173.24 175.13 1smg h GLU 16 N 0.36 1.09 0.00 4.02 4.81 -1.98 -0.78 114.58 122.10 1smg h GLU 16 Ca -0.37 -0.09 0.00 0.00 -0.13 0.00 0.00 59.36 58.77 1smg h GLU 16 Cb 1.28 -0.23 0.00 0.00 0.63 0.00 0.00 28.75 30.43 1smg h GLU 16 CO 0.44 0.75 0.00 1.05 -0.73 0.00 0.00 179.01 180.53 1smg h GLU 17 N 1.11 0.00 0.00 1.92 4.11 -2.00 -2.23 114.58 117.49 1smg h GLU 17 Ca 0.29 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.72 1smg h GLU 17 Cb -0.07 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.18 1smg h GLU 17 CO -0.06 0.00 -0.61 -1.33 0.07 0.00 0.00 179.01 177.08 1smg n MET 18 N -2.54 0.34 -0.26 1.06 2.81 -0.40 -4.08 117.12 114.05 1smg n MET 18 Ca -0.01 0.19 0.33 0.00 -1.81 0.00 0.00 57.70 56.39 1smg n MET 18 Cb 0.08 -1.16 0.72 0.00 -0.71 0.00 0.00 33.22 32.15 1smg n MET 18 CO 0.00 0.00 0.00 0.82 1.51 0.00 0.00 175.97 178.30 1smg h ILE 19 N -0.66 0.32 -0.27 2.02 2.04 -1.30 0.33 117.51 119.98 1smg h ILE 19 Ca 0.00 0.00 -0.06 0.00 1.00 0.00 0.00 64.86 65.80 1smg h ILE 19 Cb 0.61 0.37 -0.01 0.00 -0.74 0.00 0.00 36.82 37.05 1smg h ILE 19 CO 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 178.15 178.09 1smg h ALA 20 N 1.28 0.37 -0.29 1.87 0.00 -1.60 -1.01 119.26 119.88 1smg h ALA 20 Ca 0.51 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 55.15 1smg h ALA 20 Cb 2.24 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 19.92 1smg h ALA 20 CO -0.01 0.18 0.19 0.93 0.00 0.00 0.00 179.25 180.54 1smg h GLU 21 N 0.28 0.39 -0.24 0.00 5.08 -0.49 -2.26 114.58 117.34 1smg h GLU 21 Ca 0.07 -0.03 -0.06 0.00 -1.00 0.00 0.00 59.36 58.34 1smg h GLU 21 Cb 0.53 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.68 1smg h GLU 21 CO 0.03 0.27 -0.13 0.74 -1.00 0.00 0.00 179.01 178.92 1smg h PHE 22 N 0.39 0.42 -0.41 4.33 0.04 -1.44 -2.29 116.94 117.98 1smg h PHE 22 Ca 0.11 -0.06 0.08 0.00 2.80 0.00 0.00 57.97 60.90 1smg h PHE 22 Cb -0.02 -0.12 -0.02 0.00 2.20 0.00 0.00 35.95 37.99 1smg h PHE 22 CO -0.05 0.52 0.28 -0.22 -0.60 0.00 0.00 178.31 178.23 1smg h LYS 23 N 0.37 0.20 -0.13 1.51 1.63 -0.57 0.32 116.57 119.89 1smg h LYS 23 Ca 0.07 -0.01 -0.09 0.00 -0.85 0.00 0.00 60.65 59.77 1smg h LYS 23 Cb 0.45 -0.05 -0.01 0.00 -0.60 0.00 0.00 32.23 32.02 1smg h LYS 23 CO 0.03 0.13 -0.31 0.00 -3.45 0.00 0.00 179.45 175.85 1smg h ALA 24 N 1.79 1.22 0.05 5.00 0.00 -1.25 -2.66 119.26 123.41 1smg h ALA 24 Ca 0.19 -0.35 -0.27 0.00 0.00 0.00 0.00 54.91 54.48 1smg h ALA 24 Cb 0.47 -0.09 0.02 0.00 0.00 0.00 0.00 17.79 18.19 1smg h ALA 24 CO -0.03 0.52 -1.11 0.00 0.00 0.00 0.00 179.25 178.63 1smg h ALA 25 N 1.45 0.12 -0.35 0.00 0.00 -1.03 -3.29 119.26 116.16 1smg h ALA 25 Ca 0.03 -0.74 0.01 0.00 0.00 0.00 0.00 54.91 54.21 1smg h ALA 25 Cb 0.67 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.50 1smg h ALA 25 CO 0.05 0.73 0.22 0.35 0.00 0.00 0.00 179.25 180.59 1smg h PHE 26 N 0.31 0.41 -0.03 0.00 3.57 -1.20 -0.86 116.94 119.13 1smg h PHE 26 Ca -0.14 0.01 0.01 0.00 3.53 0.00 0.00 57.97 61.38 1smg h PHE 26 Cb 1.77 -0.13 -0.00 0.00 2.79 0.00 0.00 35.95 40.37 1smg h PHE 26 CO 0.10 0.25 0.42 0.22 -2.23 0.00 0.00 178.31 177.07 1smg h ASP 27 N 0.44 0.00 0.17 0.41 3.58 -1.55 0.23 116.42 119.71 1smg h ASP 27 Ca 0.13 0.00 -0.31 0.00 0.42 0.00 0.00 57.03 57.28 1smg h ASP 27 Cb -0.02 0.00 0.03 0.00 1.72 0.00 0.00 39.33 41.06 1smg h ASP 27 CO -0.05 0.00 -1.29 -0.03 -2.88 0.00 0.00 179.24 174.99 1smg h MET 28 N 0.00 0.60 0.00 0.28 1.85 -1.26 -3.26 114.93 113.14 1smg h MET 28 Ca 0.02 -0.84 0.00 0.00 -0.61 0.00 0.00 59.70 58.26 1smg h MET 28 Cb 0.86 0.28 0.00 0.00 0.43 0.00 0.00 31.60 33.17 1smg h MET 28 CO -0.00 1.39 -0.27 0.74 -0.40 0.00 0.00 176.91 178.37 1smg h PHE 29 N 0.25 0.00 -1.37 1.39 -1.00 -0.59 -3.31 116.94 112.30 1smg h PHE 29 Ca -0.20 0.00 -0.66 0.00 2.81 0.00 0.00 57.97 59.92 1smg h PHE 29 Cb 1.96 0.00 -0.34 0.00 3.61 0.00 0.00 35.95 41.18 1smg h PHE 29 CO 0.12 0.00 0.26 -0.40 -1.61 0.00 0.00 178.31 176.67 1smg n ASP 30 N -2.40 6.47 0.21 2.17 5.68 -0.31 -4.66 116.55 123.71 1smg n ASP 30 Ca 0.04 -3.78 0.15 0.00 -0.50 0.00 0.00 54.79 50.70 1smg n ASP 30 Cb 0.46 -0.77 0.59 0.00 -1.14 0.00 0.00 41.12 40.27 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1smg h ALA 31 N 2.47 1.00 0.00 2.12 0.00 -1.66 -2.36 119.26 120.84 1smg h ALA 31 Ca 0.48 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.39 1smg h ALA 31 Cb 0.73 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.52 1smg h ALA 31 CO 1.22 0.00 0.00 0.22 0.00 0.00 0.00 179.25 180.69 1smg h ASP 32 N 0.00 0.00 0.00 0.00 3.58 -1.92 -3.46 116.42 114.62 1smg h ASP 32 Ca 0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 1smg h ASP 32 Cb 0.47 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.52 1smg h ASP 32 CO 0.00 0.00 0.00 0.61 -2.88 0.00 0.00 179.24 176.97 1smg n GLY 33 N 0.11 0.75 0.08 -0.78 0.00 -0.89 -4.97 105.19 99.49 1smg n GLY 33 Ca 0.01 -0.15 -0.14 0.00 0.00 0.00 0.00 46.02 45.74 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 -1.89 -3.48 103.07 97.67 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 1.58 0.77 3.21 4.60 0.00 -1.26 -5.08 105.19 109.00 1smg n GLY 35 Ca -0.15 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.74 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 -1.61 -0.36 0.03 1.61 1.47 -1.26 -3.98 116.67 112.58 1smg s ASP 36 Ca 0.00 0.68 0.07 0.00 1.18 0.00 0.00 52.55 54.48 1smg s ASP 36 Cb 0.00 0.67 -0.02 0.00 -0.34 0.00 0.00 42.92 43.22 1smg s ASP 36 CO 0.00 -0.13 -0.20 0.27 0.68 0.00 0.00 175.17 175.79 1smg s ILE 37 N 0.38 1.64 0.37 2.11 -0.00 -1.21 -4.89 121.20 119.61 1smg s ILE 37 Ca -0.02 -1.09 -0.24 0.00 -0.00 0.00 0.00 60.65 59.30 1smg s ILE 37 Cb -0.04 -1.41 -0.13 0.00 -0.00 0.00 0.00 42.46 40.88 1smg s ILE 37 CO -0.02 0.28 0.64 -1.20 -0.00 0.00 0.00 174.94 174.64 1smg n SER 38 N 2.07 -0.48 0.15 4.36 7.64 -1.26 -3.82 113.62 122.29 1smg n SER 38 Ca -0.17 0.99 0.12 0.00 1.01 0.00 0.00 58.87 60.82 1smg n SER 38 Cb 0.53 -1.13 0.56 0.00 -1.01 0.00 0.00 64.21 63.16 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 -0.55 0.92 0.20 0.44 -2.24 -1.26 -1.51 114.28 110.28 1smg n THR 39 Ca 0.12 0.50 0.06 0.00 -2.27 0.00 0.00 64.05 62.46 1smg n THR 39 Cb 0.36 -1.48 0.55 0.00 -2.10 0.00 0.00 70.33 67.66 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 0.11 0.00 -0.78 2.10 -1.98 -0.99 116.57 115.03 1smg h LYS 40 Ca 0.00 -0.01 -0.04 0.00 -2.00 0.00 0.00 60.65 58.60 1smg h LYS 40 Cb 0.17 -0.02 -0.01 0.00 -0.90 0.00 0.00 32.23 31.48 1smg h LYS 40 CO 0.00 0.14 -1.06 0.00 -2.00 0.00 0.00 179.45 176.53 1smg h ALA 41 N 1.88 0.55 -0.97 0.07 0.00 -1.59 -3.34 119.26 115.85 1smg h ALA 41 Ca 0.03 -0.19 0.24 0.00 0.00 0.00 0.00 54.91 54.99 1smg h ALA 41 Cb 0.11 0.06 -0.07 0.00 0.00 0.00 0.00 17.79 17.89 1smg h ALA 41 CO 0.00 0.20 0.65 -0.07 0.00 0.00 0.00 179.25 180.03 1smg h LEU 42 N 0.00 0.36 -0.63 0.00 -0.00 -1.10 0.18 115.31 114.11 1smg h LEU 42 Ca -0.04 0.05 0.09 0.00 -0.00 0.00 0.00 57.88 57.99 1smg h LEU 42 Cb 1.13 -0.01 -0.07 0.00 -0.00 0.00 0.00 40.66 41.71 1smg h LEU 42 CO 0.01 0.11 0.26 1.23 -0.00 0.00 0.00 178.44 180.05 1smg h GLY 43 N 0.34 0.91 2.00 0.83 0.00 -1.68 0.34 103.07 105.81 1smg h GLY 43 Ca 0.52 -0.14 -0.03 0.00 0.00 0.00 0.00 47.33 47.67 1smg h GLY 43 CO -0.19 -0.00 -0.16 -0.84 0.00 0.00 0.00 176.54 175.34 1smg h THR 44 N 0.45 1.09 -0.42 4.70 2.02 -0.91 -2.12 112.91 117.72 1smg h THR 44 Ca 0.32 -0.57 -0.07 0.00 0.77 0.00 0.00 66.41 66.87 1smg h THR 44 Cb 0.38 1.31 -0.02 0.00 -1.74 0.00 0.00 68.15 68.09 1smg h THR 44 CO -0.30 0.16 -0.00 0.58 0.37 0.00 0.00 175.52 176.33 1smg h VAL 45 N 0.00 1.26 -0.35 3.16 2.07 -0.14 -1.09 116.25 121.16 1smg h VAL 45 Ca -0.00 -1.03 -0.02 0.00 0.82 0.00 0.00 66.70 66.48 1smg h VAL 45 Cb 0.29 1.09 -0.02 0.00 -1.52 0.00 0.00 31.29 31.14 1smg h VAL 45 CO 0.02 0.35 0.16 0.24 0.02 0.00 0.00 177.57 178.36 1smg h MET 46 N 0.58 0.51 0.00 1.57 2.86 -0.63 -1.87 114.93 117.95 1smg h MET 46 Ca 0.12 -0.08 -0.03 0.00 -2.06 0.00 0.00 59.70 57.65 1smg h MET 46 Cb 0.49 -0.09 -0.00 0.00 0.06 0.00 0.00 31.60 32.05 1smg h MET 46 CO 0.02 0.47 -0.14 -0.09 1.06 0.00 0.00 176.91 178.24 1smg h ARG 47 N 0.42 0.00 -0.21 1.72 2.43 -1.35 -2.53 114.38 114.86 1smg h ARG 47 Ca 0.12 0.00 -0.18 0.00 -0.81 0.00 0.00 59.98 59.11 1smg h ARG 47 Cb 0.14 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.70 1smg h ARG 47 CO -0.01 0.14 -0.57 1.98 -1.51 0.00 0.00 179.97 180.00 1smg h MET 48 N 0.00 0.75 0.23 0.20 4.05 -0.41 -3.31 114.93 116.45 1smg h MET 48 Ca -0.00 -0.53 -0.01 0.00 -0.28 0.00 0.00 59.70 58.88 1smg h MET 48 Cb 0.42 0.08 0.00 0.00 -0.80 0.00 0.00 31.60 31.31 1smg h MET 48 CO 0.02 1.15 -0.11 -0.07 0.23 0.00 0.00 176.91 178.13 1smg h LEU 49 N 0.48 -0.27 0.00 3.39 3.38 -1.10 -3.48 115.31 117.71 1smg h LEU 49 Ca -0.01 -0.25 0.00 0.00 0.09 0.00 0.00 57.88 57.71 1smg h LEU 49 Cb 1.18 0.07 0.00 0.00 0.09 0.00 0.00 40.66 42.00 1smg h LEU 49 CO 0.12 0.16 0.00 0.61 0.09 0.00 0.00 178.44 179.42 1smg n GLY 50 N -0.02 1.26 3.74 0.83 0.00 -0.98 -5.12 105.19 104.89 1smg n GLY 50 Ca -0.09 -0.08 -0.42 0.00 0.00 0.00 0.00 46.02 45.43 1smg n GLY 50 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1smg s GLN 51 N 0.00 4.17 -0.44 1.61 -1.52 -1.18 -4.90 119.66 117.40 1smg s GLN 51 Ca 0.00 2.48 0.06 0.00 -1.95 0.00 0.00 55.36 55.96 1smg s GLN 51 Cb 0.00 -3.08 0.22 0.00 -0.22 0.00 0.00 33.01 29.93 1smg s GLN 51 CO 0.00 -0.61 0.49 0.27 -0.25 0.00 0.00 175.29 175.19 1smg n ASN 52 N 3.01 0.53 -2.65 5.90 0.23 -1.26 -3.44 115.26 117.58 1smg n ASN 52 Ca 0.11 -2.71 -0.10 0.00 -0.53 0.00 0.00 54.58 51.35 1smg n ASN 52 Cb 0.38 -0.62 0.07 0.00 -2.08 0.00 0.00 39.78 37.52 1smg n ASN 52 CO 0.00 0.00 0.00 -0.81 -0.93 0.00 0.00 177.26 175.52 1smg n PRO 53 N 1.79 -0.62 -3.21 -0.53 -0.04 -1.26 -5.04 135.00 126.08 1smg n PRO 53 Ca 0.24 -0.65 -0.33 0.00 -0.04 0.00 0.00 63.50 62.72 1smg n PRO 53 Cb 0.49 -0.46 -0.06 0.00 -0.04 0.00 0.00 33.50 33.44 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 -1.90 4.73 0.36 0.52 -4.23 -1.26 -4.95 115.64 108.91 1smg s THR 54 Ca 0.24 0.90 0.09 0.00 -1.18 0.00 0.00 61.69 61.75 1smg s THR 54 Cb -0.01 -3.67 0.32 0.00 1.34 0.00 0.00 72.50 70.48 1smg s THR 54 CO 0.17 -0.04 1.88 0.11 -0.54 0.00 0.00 174.62 176.20 1smg h LYS 55 N 2.68 0.65 -0.80 3.99 1.57 -1.99 -0.48 116.57 122.19 1smg h LYS 55 Ca -0.48 -0.04 0.12 0.00 -1.87 0.00 0.00 60.65 58.38 1smg h LYS 55 Cb 1.18 -0.15 -0.08 0.00 0.08 0.00 0.00 32.23 33.26 1smg h LYS 55 CO 0.66 0.43 0.41 1.05 -0.57 0.00 0.00 179.45 181.43 1smg h GLU 56 N 0.67 0.62 0.00 3.15 4.11 -2.01 0.18 114.58 121.30 1smg h GLU 56 Ca 0.44 -0.04 -0.07 0.00 0.07 0.00 0.00 59.36 59.76 1smg h GLU 56 Cb 0.72 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.82 1smg h GLU 56 CO -0.19 0.41 -0.33 0.93 0.07 0.00 0.00 179.01 179.90 1smg h GLU 57 N 0.64 0.00 0.09 1.06 3.07 -1.49 -3.05 114.58 114.90 1smg h GLU 57 Ca 0.41 0.00 -0.00 0.00 -0.50 0.00 0.00 59.36 59.27 1smg h GLU 57 Cb 0.51 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.42 1smg h GLU 57 CO -0.31 0.33 -0.04 1.25 -1.40 0.00 0.00 179.01 178.83 1smg h LEU 58 N 0.00 -0.10 -0.19 1.33 5.85 -0.19 -1.10 115.31 120.91 1smg h LEU 58 Ca -0.00 -0.30 0.02 0.00 0.84 0.00 0.00 57.88 58.43 1smg h LEU 58 Cb 0.96 0.03 -0.02 0.00 0.37 0.00 0.00 40.66 42.00 1smg h LEU 58 CO 0.04 0.26 0.07 0.44 -0.34 0.00 0.00 178.44 178.91 1smg h ASP 59 N -0.48 0.09 -0.64 1.25 5.19 -1.36 -1.43 116.42 119.05 1smg h ASP 59 Ca -0.01 0.02 0.04 0.00 -0.62 0.00 0.00 57.03 56.46 1smg h ASP 59 Cb 0.40 0.00 -0.04 0.00 0.18 0.00 0.00 39.33 39.88 1smg h ASP 59 CO 0.02 0.08 0.42 0.00 -3.12 0.00 0.00 179.24 176.65 1smg h ALA 60 N 1.11 1.69 0.03 3.45 0.00 -1.53 -2.22 119.26 121.79 1smg h ALA 60 Ca 0.08 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 54.96 1smg h ALA 60 Cb 0.04 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.64 1smg h ALA 60 CO -0.08 0.23 -0.01 0.82 0.00 0.00 0.00 179.25 180.21 1smg h ILE 61 N 0.72 1.10 -0.99 0.00 2.04 -0.20 -2.43 117.51 117.76 1smg h ILE 61 Ca 0.26 -0.40 0.23 0.00 1.00 0.00 0.00 64.86 65.95 1smg h ILE 61 Cb 0.14 1.37 -0.09 0.00 -0.74 0.00 0.00 36.82 37.50 1smg h ILE 61 CO -0.08 0.10 0.63 0.40 0.00 0.00 0.00 178.15 179.21 1smg h ILE 62 N -0.21 0.62 -0.50 -0.67 2.04 -0.70 0.16 117.51 118.25 1smg h ILE 62 Ca -0.00 -0.18 -0.12 0.00 1.00 0.00 0.00 64.86 65.55 1smg h ILE 62 Cb 0.19 0.05 -0.01 0.00 -0.74 0.00 0.00 36.82 36.31 1smg h ILE 62 CO 0.01 0.10 -0.16 -0.33 0.00 0.00 0.00 178.15 177.76 1smg h GLU 63 N 0.52 1.00 -0.00 2.37 5.08 -1.19 -1.79 114.58 120.57 1smg h GLU 63 Ca 0.56 -0.40 0.00 0.00 -1.00 0.00 0.00 59.36 58.52 1smg h GLU 63 Cb 1.22 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.43 1smg h GLU 63 CO -0.31 1.08 -0.06 0.39 -1.00 0.00 0.00 179.01 179.12 1smg n GLU 64 N -4.14 0.47 -0.12 2.33 -0.58 0.35 -3.90 120.64 115.05 1smg n GLU 64 Ca 0.01 -0.08 -0.26 0.00 -0.42 0.00 0.00 57.16 56.41 1smg n GLU 64 Cb 0.43 -1.50 -0.11 0.00 -0.57 0.00 0.00 31.44 29.69 1smg n GLU 64 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1smg n VAL 65 N -1.20 1.54 -2.46 2.62 0.31 0.12 -4.64 118.33 114.63 1smg n VAL 65 Ca 0.14 -0.30 -0.39 0.00 -0.01 0.00 0.00 64.34 63.77 1smg n VAL 65 Cb 0.26 -1.88 -0.02 0.00 -0.91 0.00 0.00 33.84 31.29 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 -7.19 6.40 0.16 4.52 1.01 -0.70 -4.74 116.67 116.14 1smg s ASP 66 Ca -0.34 -2.21 -0.11 0.00 0.71 0.00 0.00 52.55 50.60 1smg s ASP 66 Cb 0.11 -2.58 0.02 0.00 1.01 0.00 0.00 42.92 41.48 1smg s ASP 66 CO 0.55 -1.63 1.59 -0.33 0.21 0.00 0.00 175.17 175.55 1smg h GLU 67 N 8.19 0.97 -0.02 8.23 4.39 -1.82 -2.20 114.58 132.32 1smg h GLU 67 Ca 0.38 -0.35 0.00 0.00 0.34 0.00 0.00 59.36 59.73 1smg h GLU 67 Cb 0.89 -0.06 0.00 0.00 -0.10 0.00 0.00 28.75 29.48 1smg h GLU 67 CO 1.40 1.02 0.00 -0.40 -1.16 0.00 0.00 179.01 179.87 1smg n ASP 68 N -4.21 0.36 -4.27 1.42 5.68 -1.26 -4.89 116.55 109.38 1smg n ASP 68 Ca 0.01 -1.25 -0.35 0.00 -0.50 0.00 0.00 54.79 52.71 1smg n ASP 68 Cb 0.38 -0.01 -0.05 0.00 -1.14 0.00 0.00 41.12 40.30 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 0.98 -0.32 0.00 6.12 0.00 -0.83 -4.75 105.19 106.39 1smg n GLY 69 Ca 0.20 0.13 0.12 0.00 0.00 0.00 0.00 46.02 46.47 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 -2.73 0.00 0.00 1.61 3.41 -1.26 -4.84 113.62 109.82 1smg n SER 70 Ca -0.08 -0.31 0.00 0.00 -0.26 0.00 0.00 58.87 58.22 1smg n SER 70 Cb 0.57 -0.19 0.00 0.00 -0.26 0.00 0.00 64.21 64.32 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 0.77 0.87 3.11 5.00 0.00 -1.26 -4.99 105.19 108.69 1smg n GLY 71 Ca 0.14 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.07 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 -3.47 0.13 0.25 2.61 -4.23 -1.26 -4.72 115.64 104.95 1smg s THR 72 Ca 0.00 -1.06 0.11 0.00 -1.18 0.00 0.00 61.69 59.56 1smg s THR 72 Cb 0.00 -0.84 -0.05 0.00 1.34 0.00 0.00 72.50 72.95 1smg s THR 72 CO 0.00 -0.58 -0.14 -0.63 -0.54 0.00 0.00 174.62 172.73 1smg s ILE 73 N -2.48 2.81 0.23 2.99 1.01 -1.25 -4.95 121.20 119.56 1smg s ILE 73 Ca -0.06 -2.15 0.04 0.00 0.00 0.00 0.00 60.65 58.48 1smg s ILE 73 Cb -0.02 -2.46 -0.05 0.00 0.01 0.00 0.00 42.46 39.94 1smg s ILE 73 CO -0.04 -0.33 -0.02 -1.81 0.00 0.00 0.00 174.94 172.74 1smg s ASP 74 N -3.38 1.95 0.31 3.58 1.11 -1.26 -3.28 116.67 115.69 1smg s ASP 74 Ca 0.29 -1.19 0.07 0.00 0.18 0.00 0.00 52.55 51.90 1smg s ASP 74 Cb -0.06 -0.02 0.80 0.00 1.07 0.00 0.00 42.92 44.71 1smg s ASP 74 CO 0.16 -0.47 1.75 0.15 1.18 0.00 0.00 175.17 177.94 1smg h PHE 75 N 2.48 1.04 -0.91 4.23 3.57 -2.00 0.31 116.94 125.66 1smg h PHE 75 Ca -0.38 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.16 1smg h PHE 75 Cb 1.22 -0.30 -0.04 0.00 2.79 0.00 0.00 35.95 39.61 1smg h PHE 75 CO 0.60 0.15 0.58 1.05 -2.23 0.00 0.00 178.31 178.47 1smg h GLU 76 N 0.68 1.21 0.00 1.11 4.11 -1.95 -1.05 114.58 118.68 1smg h GLU 76 Ca 0.61 -0.08 0.00 0.00 0.07 0.00 0.00 59.36 59.95 1smg h GLU 76 Cb 1.04 -0.27 0.00 0.00 0.50 0.00 0.00 28.75 30.03 1smg h GLU 76 CO -0.43 0.81 -0.11 0.93 0.07 0.00 0.00 179.01 180.28 1smg h GLU 77 N 1.24 0.00 -0.37 1.06 5.08 -0.90 -3.26 114.58 117.43 1smg h GLU 77 Ca 0.33 0.00 -0.09 0.00 -1.00 0.00 0.00 59.36 58.60 1smg h GLU 77 Cb -0.11 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.13 1smg h GLU 77 CO -0.07 0.00 -0.14 0.35 -1.00 0.00 0.00 179.01 178.15 1smg h PHE 78 N 0.00 0.85 -0.40 4.33 3.04 0.52 -2.47 116.94 122.81 1smg h PHE 78 Ca 0.00 -0.20 0.10 0.00 3.98 0.00 0.00 57.97 61.86 1smg h PHE 78 Cb 0.80 -0.20 -0.02 0.00 2.56 0.00 0.00 35.95 39.10 1smg h PHE 78 CO 0.00 0.91 0.28 -0.07 -2.02 0.00 0.00 178.31 177.42 1smg h LEU 79 N 0.54 0.05 -0.96 0.59 3.38 -1.55 0.14 115.31 117.50 1smg h LEU 79 Ca 0.09 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.98 1smg h LEU 79 Cb 0.67 -0.01 -0.02 0.00 0.09 0.00 0.00 40.66 41.39 1smg h LEU 79 CO 0.05 0.03 -0.10 0.58 0.09 0.00 0.00 178.44 179.09 1smg h VAL 80 N 0.06 1.24 -0.13 1.22 2.07 -1.58 -2.23 116.25 116.90 1smg h VAL 80 Ca 0.19 -1.07 -0.07 0.00 0.82 0.00 0.00 66.70 66.57 1smg h VAL 80 Cb 0.68 1.07 -0.01 0.00 -1.52 0.00 0.00 31.29 31.50 1smg h VAL 80 CO -0.01 0.36 -0.22 0.24 0.02 0.00 0.00 177.57 177.95 1smg h MET 81 N 0.59 0.23 0.19 1.57 2.86 -0.66 -0.97 114.93 118.74 1smg h MET 81 Ca 0.11 -0.07 -0.01 0.00 -2.06 0.00 0.00 59.70 57.67 1smg h MET 81 Cb 0.52 -0.02 0.00 0.00 0.06 0.00 0.00 31.60 32.16 1smg h MET 81 CO 0.03 0.45 -0.09 0.52 1.06 0.00 0.00 176.91 178.88 1smg h MET 82 N 0.21 -0.24 -0.34 1.72 2.07 -1.17 -2.86 114.93 114.31 1smg h MET 82 Ca 0.04 0.02 0.07 0.00 -2.07 0.00 0.00 59.70 57.75 1smg h MET 82 Cb 0.52 0.06 -0.06 0.00 -1.87 0.00 0.00 31.60 30.24 1smg h MET 82 CO 0.04 -0.16 -0.06 0.28 1.07 0.00 0.00 176.91 178.07 1smg h VAL 83 N -0.54 0.68 -1.06 -2.22 2.07 -1.52 0.10 116.25 113.76 1smg h VAL 83 Ca -0.03 -0.01 0.28 0.00 0.82 0.00 0.00 66.70 67.77 1smg h VAL 83 Cb 0.19 0.65 -0.08 0.00 -1.52 0.00 0.00 31.29 30.54 1smg h VAL 83 CO 0.04 0.00 0.71 0.03 0.02 0.00 0.00 177.57 178.37 1smg h ARG 84 N 0.02 0.26 0.06 1.57 3.08 -1.29 0.25 114.38 118.34 1smg h ARG 84 Ca 0.17 -0.02 -0.27 0.00 0.07 0.00 0.00 59.98 59.93 1smg h ARG 84 Cb 0.25 -0.06 0.02 0.00 0.08 0.00 0.00 29.97 30.26 1smg h ARG 84 CO -0.34 0.17 -1.12 0.37 -1.07 0.00 0.00 179.97 177.98 1smg h GLN 85 N 0.27 0.60 -0.95 0.04 4.15 -0.59 -3.17 115.11 115.46 1smg h GLN 85 Ca 0.57 -0.72 -0.22 0.00 0.77 0.00 0.00 58.65 59.05 1smg h GLN 85 Cb 1.69 0.22 -0.13 0.00 0.21 0.00 0.00 27.48 29.47 1smg h GLN 85 CO -0.20 1.31 0.28 0.00 -1.93 0.00 0.00 178.83 178.29 1smg n MET 86 N -3.79 2.04 0.02 1.69 0.00 0.72 -4.33 117.12 113.48 1smg n MET 86 Ca -0.11 -1.69 -0.01 0.00 0.00 0.00 0.00 57.70 55.89 1smg n MET 86 Cb 0.93 -1.72 -0.00 0.00 0.00 0.00 0.00 33.22 32.43 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 -0.23 0.04 -4.07 3.17 4.76 -0.20 -4.99 118.16 116.64 1smg n LYS 87 Ca 0.29 0.01 -0.10 0.00 -2.87 0.00 0.00 58.31 55.65 1smg n LYS 87 Cb 1.06 -0.39 -0.08 0.00 -1.84 0.00 0.00 35.03 33.78 1smg n LYS 87 CO 0.00 0.00 0.00 -2.00 -1.37 0.00 0.00 177.40 174.03 1smg s GLU 88 N -1.66 1.13 -0.09 1.97 2.12 -1.23 -5.05 118.70 115.89 1smg s GLU 88 Ca -0.02 -1.35 0.14 0.00 0.36 0.00 0.00 54.97 54.09 1smg s GLU 88 Cb 0.00 0.32 0.21 0.00 0.26 0.00 0.00 34.13 34.93 1smg s GLU 88 CO 0.03 -0.39 1.11 -3.47 -0.54 0.00 0.00 175.26 172.01 1smg n ASP 89 N -0.20 2.27 0.00 -1.70 -0.08 -1.26 -4.74 116.55 110.83 1smg n ASP 89 Ca -0.04 -2.78 0.00 0.00 -1.51 0.00 0.00 54.79 50.46 1smg n ASP 89 Cb 0.64 -0.31 0.00 0.00 2.34 0.00 0.00 41.12 43.79 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32