#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 1.03 -0.39 0.00 0.15 -1.26 -5.13 113.70 108.10 1smg s SER 2 Ca 0.00 -1.33 0.07 0.00 0.70 0.00 0.00 55.95 55.38 1smg s SER 2 Cb 0.00 0.19 0.18 0.00 -1.71 0.00 0.00 66.02 64.68 1smg s SER 2 CO 0.00 -0.71 0.65 -0.32 1.20 0.00 0.00 173.24 174.06 1smg s MET 3 N -4.03 0.76 0.45 5.44 1.75 -1.26 -5.15 119.30 117.27 1smg s MET 3 Ca 0.35 -0.17 -0.20 0.00 -1.25 0.00 0.00 55.69 54.42 1smg s MET 3 Cb 0.07 0.11 -0.10 0.00 2.84 0.00 0.00 34.83 37.75 1smg s MET 3 CO 0.11 -1.12 0.96 0.95 -0.65 0.00 0.00 175.02 175.26 1smg s THR 4 N 1.96 4.44 0.33 10.11 -4.23 -1.26 -4.95 115.64 122.04 1smg s THR 4 Ca 0.15 1.40 0.13 0.00 -1.18 0.00 0.00 61.69 62.18 1smg s THR 4 Cb -0.04 -3.64 0.06 0.00 1.34 0.00 0.00 72.50 70.22 1smg s THR 4 CO -0.09 -0.43 1.76 0.44 -0.54 0.00 0.00 174.62 175.76 1smg h ASP 5 N 1.61 0.00 0.09 3.99 3.32 -2.01 -2.56 116.42 120.87 1smg h ASP 5 Ca -0.48 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 56.56 1smg h ASP 5 Cb 1.18 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.73 1smg h ASP 5 CO 0.61 0.44 -0.05 0.06 -1.72 0.00 0.00 179.24 178.58 1smg h GLN 6 N 0.00 0.00 0.00 3.56 3.07 -2.01 -0.28 115.11 119.45 1smg h GLN 6 Ca -0.00 0.00 -0.05 0.00 0.09 0.00 0.00 58.65 58.69 1smg h GLN 6 Cb 0.80 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 28.35 1smg h GLN 6 CO 0.06 0.05 -0.22 1.96 0.09 0.00 0.00 178.83 180.78 1smg h GLN 7 N 0.00 0.00 -0.32 0.06 4.20 -1.82 -2.37 115.11 114.86 1smg h GLN 7 Ca -0.00 0.00 -0.15 0.00 0.06 0.00 0.00 58.65 58.56 1smg h GLN 7 Cb 0.12 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 27.89 1smg h GLN 7 CO 0.01 0.22 -0.38 0.00 -0.67 0.00 0.00 178.83 178.00 1smg h ALA 8 N 1.78 0.47 0.09 3.87 0.00 -1.08 -2.76 119.26 121.64 1smg h ALA 8 Ca -0.00 -0.45 -0.25 0.00 0.00 0.00 0.00 54.91 54.21 1smg h ALA 8 Cb 1.07 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.76 1smg h ALA 8 CO 0.03 0.57 -1.17 0.93 0.00 0.00 0.00 179.25 179.61 1smg h GLU 9 N 0.59 0.19 0.82 0.00 5.08 -1.55 -2.93 114.58 116.79 1smg h GLU 9 Ca 0.04 -0.33 -0.04 0.00 -1.00 0.00 0.00 59.36 58.04 1smg h GLU 9 Cb 0.97 0.12 -0.00 0.00 0.50 0.00 0.00 28.75 30.34 1smg h GLU 9 CO 0.09 1.16 -0.49 0.00 -1.00 0.00 0.00 179.01 178.77 1smg h ALA 10 N 0.70 -1.26 0.00 3.43 0.00 -1.41 -0.98 119.26 119.74 1smg h ALA 10 Ca -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 54.56 1smg h ALA 10 Cb 1.91 0.59 0.00 0.00 0.00 0.00 0.00 17.79 20.29 1smg h ALA 10 CO 0.18 -1.22 0.00 0.00 0.00 0.00 0.00 179.25 178.21 1smg h ARG 11 N -1.22 0.00 -0.04 0.00 3.08 -1.62 -1.31 114.38 113.27 1smg h ARG 11 Ca -0.11 0.00 -0.17 0.00 0.07 0.00 0.00 59.98 59.77 1smg h ARG 11 Cb 0.97 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 31.01 1smg h ARG 11 CO 0.12 0.00 -0.73 0.00 -1.07 0.00 0.00 179.97 178.29 1smg h ALA 12 N 2.00 0.68 0.00 0.04 0.00 -1.12 -3.20 119.26 117.66 1smg h ALA 12 Ca 0.00 -0.62 -0.21 0.00 0.00 0.00 0.00 54.91 54.08 1smg h ALA 12 Cb 0.21 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.88 1smg h ALA 12 CO 0.00 0.80 -1.38 0.35 0.00 0.00 0.00 179.25 179.03 1smg h PHE 13 N 0.17 0.00 -3.36 0.00 3.57 -0.33 -3.45 116.94 113.54 1smg h PHE 13 Ca -0.02 0.00 -0.56 0.00 3.53 0.00 0.00 57.97 60.91 1smg h PHE 13 Cb 1.29 0.00 -0.05 0.00 2.79 0.00 0.00 35.95 39.98 1smg h PHE 13 CO 0.03 0.75 0.06 -0.51 -2.23 0.00 0.00 178.31 176.41 1smg s LEU 14 N -6.04 4.35 0.50 0.59 1.43 -0.58 -5.05 118.68 113.88 1smg s LEU 14 Ca -0.02 1.18 -0.18 0.00 -1.03 0.00 0.00 54.13 54.08 1smg s LEU 14 Cb 0.08 -3.04 -0.08 0.00 0.03 0.00 0.00 46.19 43.19 1smg s LEU 14 CO 0.81 -0.05 1.00 -0.94 0.23 0.00 0.00 176.35 177.40 1smg s SER 15 N 0.51 6.50 0.43 2.29 1.04 -1.26 -4.80 113.70 118.41 1smg s SER 15 Ca 0.35 1.70 0.21 0.00 0.48 0.00 0.00 55.95 58.69 1smg s SER 15 Cb -0.18 -2.53 1.16 0.00 0.10 0.00 0.00 66.02 64.57 1smg s SER 15 CO 0.18 -0.67 1.82 -0.33 0.98 0.00 0.00 173.24 175.23 1smg h GLU 16 N 1.19 0.33 -0.33 4.02 4.39 -1.96 0.32 114.58 122.52 1smg h GLU 16 Ca -0.48 -0.02 -0.14 0.00 0.34 0.00 0.00 59.36 59.07 1smg h GLU 16 Cb 1.20 -0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 29.76 1smg h GLU 16 CO 0.60 0.22 -0.35 0.93 -1.16 0.00 0.00 179.01 179.25 1smg h GLU 17 N 0.34 0.75 0.50 2.33 5.08 -2.00 -2.80 114.58 118.77 1smg h GLU 17 Ca 0.52 -0.36 -0.02 0.00 -1.00 0.00 0.00 59.36 58.49 1smg h GLU 17 Cb 1.42 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.67 1smg h GLU 17 CO -0.19 0.98 -0.24 1.98 -1.00 0.00 0.00 179.01 180.54 1smg h MET 18 N 0.63 -0.64 -1.13 2.33 4.05 -0.76 -2.98 114.93 116.42 1smg h MET 18 Ca 0.06 0.04 0.33 0.00 -0.28 0.00 0.00 59.70 59.86 1smg h MET 18 Cb 0.88 0.15 -0.11 0.00 -0.80 0.00 0.00 31.60 31.71 1smg h MET 18 CO 0.08 -0.35 0.71 0.82 0.23 0.00 0.00 176.91 178.40 1smg h ILE 19 N -1.05 0.36 -0.38 1.77 2.04 -1.35 0.39 117.51 119.29 1smg h ILE 19 Ca -0.07 -0.10 0.02 0.00 1.00 0.00 0.00 64.86 65.71 1smg h ILE 19 Cb 0.59 0.05 -0.03 0.00 -0.74 0.00 0.00 36.82 36.69 1smg h ILE 19 CO 0.11 0.05 0.22 0.00 0.00 0.00 0.00 178.15 178.53 1smg h ALA 20 N 1.65 0.48 -0.11 1.87 0.00 -1.35 -2.08 119.26 119.72 1smg h ALA 20 Ca 0.69 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.59 1smg h ALA 20 Cb 1.87 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 19.56 1smg h ALA 20 CO -0.38 -0.13 0.05 0.93 0.00 0.00 0.00 179.25 179.72 1smg h GLU 21 N 0.44 0.16 -0.60 0.00 5.08 -0.15 -1.97 114.58 117.54 1smg h GLU 21 Ca 0.15 -0.02 0.17 0.00 -1.00 0.00 0.00 59.36 58.66 1smg h GLU 21 Cb 0.02 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.22 1smg h GLU 21 CO -0.08 0.23 0.48 0.74 -1.00 0.00 0.00 179.01 179.38 1smg h PHE 22 N 0.06 0.00 -0.61 4.33 0.04 -1.08 0.12 116.94 119.79 1smg h PHE 22 Ca 0.04 0.00 -0.09 0.00 2.80 0.00 0.00 57.97 60.72 1smg h PHE 22 Cb 0.12 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 38.25 1smg h PHE 22 CO -0.03 0.00 0.03 -0.22 -0.60 0.00 0.00 178.31 177.49 1smg h LYS 23 N 0.00 1.05 -0.88 1.51 1.63 -0.66 -2.22 116.57 117.01 1smg h LYS 23 Ca 0.28 -0.31 0.12 0.00 -0.85 0.00 0.00 60.65 59.89 1smg h LYS 23 Cb 1.23 -0.11 -0.08 0.00 -0.60 0.00 0.00 32.23 32.67 1smg h LYS 23 CO -0.00 1.01 0.51 0.00 -3.45 0.00 0.00 179.45 177.51 1smg h ALA 24 N 1.05 1.30 -0.09 5.00 0.00 -0.71 -0.78 119.26 125.03 1smg h ALA 24 Ca 0.18 0.05 -0.18 0.00 0.00 0.00 0.00 54.91 54.95 1smg h ALA 24 Cb 0.52 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.18 1smg h ALA 24 CO 0.02 0.07 -0.71 0.00 0.00 0.00 0.00 179.25 178.64 1smg h ALA 25 N 1.51 0.61 0.31 0.00 0.00 -1.51 -3.15 119.26 117.03 1smg h ALA 25 Ca 0.45 -0.59 0.00 0.00 0.00 0.00 0.00 54.91 54.76 1smg h ALA 25 Cb 0.49 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.19 1smg h ALA 25 CO -0.29 0.75 -0.46 0.35 0.00 0.00 0.00 179.25 179.61 1smg h PHE 26 N 0.29 -1.27 -0.48 0.00 3.57 -0.54 -0.04 116.94 118.48 1smg h PHE 26 Ca -0.03 0.02 0.14 0.00 3.53 0.00 0.00 57.97 61.63 1smg h PHE 26 Cb 1.28 0.52 -0.02 0.00 2.79 0.00 0.00 35.95 40.51 1smg h PHE 26 CO 0.04 -0.59 0.38 -0.44 -2.23 0.00 0.00 178.31 175.47 1smg h ASP 27 N -0.82 0.00 0.40 0.41 5.19 -1.52 0.47 116.42 120.54 1smg h ASP 27 Ca -0.02 0.00 -0.01 0.00 -0.62 0.00 0.00 57.03 56.38 1smg h ASP 27 Cb 0.77 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 40.27 1smg h ASP 27 CO -0.15 0.00 -0.28 -0.03 -3.12 0.00 0.00 179.24 175.66 1smg h MET 28 N 0.00 -0.64 0.00 3.56 4.05 -0.96 -2.14 114.93 118.80 1smg h MET 28 Ca 0.23 0.04 0.00 0.00 -0.28 0.00 0.00 59.70 59.69 1smg h MET 28 Cb 0.98 0.15 0.00 0.00 -0.80 0.00 0.00 31.60 31.92 1smg h MET 28 CO -0.00 -0.43 -0.00 1.19 0.23 0.00 0.00 176.91 177.90 1smg n PHE 29 N -5.41 0.27 -1.92 1.39 3.01 -0.71 -4.04 117.46 110.05 1smg n PHE 29 Ca -0.10 0.08 -0.39 0.00 1.01 0.00 0.00 57.45 58.05 1smg n PHE 29 Cb 0.31 -0.63 -0.01 0.00 -0.01 0.00 0.00 39.48 39.14 1smg n PHE 29 CO 0.00 0.00 0.00 -3.47 1.01 0.00 0.00 176.76 174.30 1smg n ASP 30 N -1.72 7.91 0.19 4.37 -0.08 0.07 -4.61 116.55 122.68 1smg n ASP 30 Ca 0.07 -3.13 0.14 0.00 -1.51 0.00 0.00 54.79 50.35 1smg n ASP 30 Cb 0.37 -1.35 0.56 0.00 2.34 0.00 0.00 41.12 43.03 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1smg h ALA 31 N 4.45 1.00 0.00 -1.67 0.00 -1.70 -2.63 119.26 118.70 1smg h ALA 31 Ca 0.68 0.00 -0.17 0.00 0.00 0.00 0.00 54.91 55.41 1smg h ALA 31 Cb 0.35 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.11 1smg h ALA 31 CO 1.42 0.00 -0.82 -0.44 0.00 0.00 0.00 179.25 179.41 1smg h ASP 32 N 0.00 0.00 0.00 0.00 5.19 -1.91 -3.47 116.42 116.23 1smg h ASP 32 Ca 0.00 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.41 1smg h ASP 32 Cb 0.45 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.96 1smg h ASP 32 CO 0.00 0.82 0.00 0.61 -3.12 0.00 0.00 179.24 177.55 1smg n GLY 33 N 1.05 0.50 0.06 2.75 0.00 -0.99 -4.91 105.19 103.66 1smg n GLY 33 Ca 0.00 -0.51 0.09 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 -2.89 -1.21 0.60 -0.02 0.00 -1.26 -4.98 105.19 95.43 1smg n GLY 34 Ca 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 46.02 45.66 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 1.26 1.11 3.49 -0.02 0.00 -1.26 -5.09 105.19 104.68 1smg n GLY 35 Ca -0.04 -0.27 -0.11 0.00 0.00 0.00 0.00 46.02 45.60 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 -2.37 -0.69 0.40 1.61 -4.77 -1.26 -4.21 116.67 105.38 1smg s ASP 36 Ca 0.00 1.23 0.07 0.00 -3.30 0.00 0.00 52.55 50.55 1smg s ASP 36 Cb 0.00 1.17 -0.08 0.00 -1.09 0.00 0.00 42.92 42.92 1smg s ASP 36 CO 0.00 -0.21 -0.00 -0.51 0.70 0.00 0.00 175.17 175.15 1smg s ILE 37 N 0.93 2.00 0.11 2.11 2.07 -0.61 -4.82 121.20 122.98 1smg s ILE 37 Ca -0.05 -2.02 -0.22 0.00 -1.41 0.00 0.00 60.65 56.95 1smg s ILE 37 Cb -0.05 -2.95 -0.07 0.00 0.13 0.00 0.00 42.46 39.52 1smg s ILE 37 CO -0.08 -0.02 0.65 -0.44 -1.91 0.00 0.00 174.94 173.14 1smg s SER 38 N -3.69 7.19 0.58 4.50 0.01 -1.26 -1.76 113.70 119.26 1smg s SER 38 Ca 0.35 1.41 0.28 0.00 1.31 0.00 0.00 55.95 59.30 1smg s SER 38 Cb 0.09 -2.42 1.75 0.00 0.21 0.00 0.00 66.02 65.65 1smg s SER 38 CO 0.18 0.24 2.23 0.71 0.41 0.00 0.00 173.24 177.01 1smg h THR 39 N 3.49 0.58 0.00 1.44 1.35 -1.94 0.01 112.91 117.83 1smg h THR 39 Ca -0.48 -0.05 -0.12 0.00 -0.55 0.00 0.00 66.41 65.21 1smg h THR 39 Cb 1.21 1.03 -0.02 0.00 -1.73 0.00 0.00 68.15 68.64 1smg h THR 39 CO 0.65 0.01 -0.57 0.11 -0.25 0.00 0.00 175.52 175.47 1smg h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.98 -2.43 116.57 118.45 1smg h LYS 40 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1smg h LYS 40 Cb 0.03 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.34 1smg h LYS 40 CO 0.00 0.57 0.00 0.00 -0.57 0.00 0.00 179.45 179.45 1smg n ALA 41 N -2.43 2.08 -0.26 3.86 0.00 -0.02 -3.25 120.51 120.50 1smg n ALA 41 Ca -0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 53.44 53.36 1smg n ALA 41 Cb 0.58 -1.41 0.14 0.00 0.00 0.00 0.00 19.45 18.75 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 1.00 -1.62 0.00 4.07 -1.30 -1.09 115.31 116.37 1smg h LEU 42 Ca 0.00 -0.11 0.25 0.00 0.08 0.00 0.00 57.88 58.10 1smg h LEU 42 Cb 0.50 -0.26 -0.07 0.00 1.08 0.00 0.00 40.66 41.92 1smg h LEU 42 CO 0.00 0.84 0.66 1.23 -1.08 0.00 0.00 178.44 180.09 1smg h GLY 43 N 1.14 0.70 1.55 0.83 0.00 -1.71 0.60 103.07 106.17 1smg h GLY 43 Ca 0.27 -0.13 -0.22 0.00 0.00 0.00 0.00 47.33 47.25 1smg h GLY 43 CO -0.04 -0.05 -0.91 -0.84 0.00 0.00 0.00 176.54 174.70 1smg h THR 44 N 0.27 1.40 -0.19 4.70 2.02 -1.42 -3.13 112.91 116.56 1smg h THR 44 Ca 0.51 -2.41 -0.03 0.00 0.77 0.00 0.00 66.41 65.25 1smg h THR 44 Cb 1.52 2.38 -0.01 0.00 -1.74 0.00 0.00 68.15 70.30 1smg h THR 44 CO -0.16 0.72 -0.02 0.58 0.37 0.00 0.00 175.52 177.01 1smg h VAL 45 N 0.24 1.14 0.00 3.16 2.07 0.47 -2.83 116.25 120.49 1smg h VAL 45 Ca -0.07 -0.55 0.00 0.00 0.82 0.00 0.00 66.70 66.90 1smg h VAL 45 Cb 1.54 1.02 0.00 0.00 -1.52 0.00 0.00 31.29 32.33 1smg h VAL 45 CO 0.16 0.18 0.00 0.23 0.02 0.00 0.00 177.57 178.16 1smg n MET 46 N -4.35 0.00 0.00 1.57 2.81 -0.59 -1.69 117.12 114.87 1smg n MET 46 Ca -0.00 0.37 0.21 0.00 -1.81 0.00 0.00 57.70 56.47 1smg n MET 46 Cb 0.20 -1.35 0.53 0.00 -0.71 0.00 0.00 33.22 31.89 1smg n MET 46 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1smg h ARG 47 N 0.00 0.00 0.31 0.03 2.47 -1.64 0.55 114.38 116.10 1smg h ARG 47 Ca 0.00 0.00 -0.02 0.00 -1.26 0.00 0.00 59.98 58.70 1smg h ARG 47 Cb 0.00 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.32 1smg h ARG 47 CO 0.00 0.00 -0.15 0.52 0.56 0.00 0.00 179.97 180.90 1smg h MET 48 N 0.00 -0.40 0.01 0.04 2.86 -1.17 -3.39 114.93 112.89 1smg h MET 48 Ca 0.29 0.03 -0.00 0.00 -2.06 0.00 0.00 59.70 57.96 1smg h MET 48 Cb 1.99 0.09 0.00 0.00 0.06 0.00 0.00 31.60 33.74 1smg h MET 48 CO -0.00 -0.07 -0.00 -0.07 1.06 0.00 0.00 176.91 177.82 1smg h LEU 49 N -0.94 -0.01 0.00 1.22 3.38 -0.01 -3.49 115.31 115.47 1smg h LEU 49 Ca -0.04 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.93 1smg h LEU 49 Cb 0.51 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.26 1smg h LEU 49 CO 0.07 -0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.21 1smg n GLY 50 N 0.61 -1.38 3.63 0.83 0.00 -0.68 -5.11 105.19 103.09 1smg n GLY 50 Ca -0.00 0.71 -0.12 0.00 0.00 0.00 0.00 46.02 46.60 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 0.74 -0.41 1.61 -0.21 -1.24 -5.01 119.66 115.14 1smg s GLN 51 Ca 0.00 0.90 0.09 0.00 0.02 0.00 0.00 55.36 56.37 1smg s GLN 51 Cb 0.00 0.35 0.31 0.00 1.00 0.00 0.00 33.01 34.67 1smg s GLN 51 CO 0.00 -0.09 0.81 0.09 -2.12 0.00 0.00 175.29 173.98 1smg n ASN 52 N 2.67 -0.58 -3.24 5.90 3.02 -1.26 -4.09 115.26 117.68 1smg n ASN 52 Ca -0.14 -3.17 -0.19 0.00 -0.03 0.00 0.00 54.58 51.04 1smg n ASN 52 Cb 0.55 0.35 0.14 0.00 -0.61 0.00 0.00 39.78 40.21 1smg n ASN 52 CO 0.00 0.00 0.00 -0.81 -2.62 0.00 0.00 177.26 173.83 1smg n PRO 53 N 0.67 -1.19 -2.54 3.52 -0.04 -1.26 -5.02 135.00 129.15 1smg n PRO 53 Ca 0.17 -1.31 -0.37 0.00 -0.04 0.00 0.00 63.50 61.95 1smg n PRO 53 Cb 0.64 -0.94 -0.04 0.00 -0.04 0.00 0.00 33.50 33.12 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 -2.79 3.69 0.58 0.52 -1.32 -1.26 -4.89 115.64 110.18 1smg s THR 54 Ca 0.49 1.35 0.29 0.00 -1.21 0.00 0.00 61.69 62.61 1smg s THR 54 Cb -0.02 -3.72 0.40 0.00 -1.51 0.00 0.00 72.50 67.64 1smg s THR 54 CO 0.35 0.06 1.88 0.50 -2.21 0.00 0.00 174.62 175.20 1smg h LYS 55 N 2.69 0.00 0.53 7.08 3.11 -2.01 -2.20 116.57 125.78 1smg h LYS 55 Ca -0.48 0.00 -0.03 0.00 -2.81 0.00 0.00 60.65 57.33 1smg h LYS 55 Cb 1.21 0.00 0.01 0.00 -1.00 0.00 0.00 32.23 32.45 1smg h LYS 55 CO 0.63 0.00 -0.26 1.49 -2.81 0.00 0.00 179.45 178.50 1smg h GLU 56 N 0.00 -0.69 -0.42 1.90 4.22 -2.01 -2.41 114.58 115.16 1smg h GLU 56 Ca 0.25 0.05 0.12 0.00 0.08 0.00 0.00 59.36 59.86 1smg h GLU 56 Cb 1.31 0.16 -0.02 0.00 0.50 0.00 0.00 28.75 30.70 1smg h GLU 56 CO -0.00 -0.46 0.69 0.93 -2.18 0.00 0.00 179.01 177.99 1smg h GLU 57 N -0.82 0.00 0.59 1.92 5.08 -1.78 -1.07 114.58 118.49 1smg h GLU 57 Ca -0.07 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.26 1smg h GLU 57 Cb 0.55 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.80 1smg h GLU 57 CO 0.12 0.00 -0.28 1.25 -1.00 0.00 0.00 179.01 179.10 1smg h LEU 58 N 0.00 -0.67 -0.30 1.33 6.46 -1.28 -0.47 115.31 120.38 1smg h LEU 58 Ca 0.20 0.02 0.06 0.00 -0.12 0.00 0.00 57.88 58.05 1smg h LEU 58 Cb 1.58 0.17 -0.06 0.00 -0.73 0.00 0.00 40.66 41.62 1smg h LEU 58 CO -0.00 -0.32 -0.11 -0.78 -0.62 0.00 0.00 178.44 176.60 1smg h ASP 59 N -1.11 -0.39 -0.78 1.25 1.82 -1.01 0.67 116.42 116.86 1smg h ASP 59 Ca -0.08 0.11 0.10 0.00 -0.39 0.00 0.00 57.03 56.76 1smg h ASP 59 Cb 0.61 0.23 -0.05 0.00 0.68 0.00 0.00 39.33 40.80 1smg h ASP 59 CO 0.13 -0.15 0.51 0.00 -1.61 0.00 0.00 179.24 178.13 1smg h ALA 60 N 1.21 1.80 -0.77 -0.78 0.00 -1.51 -0.48 119.26 118.73 1smg h ALA 60 Ca 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.06 1smg h ALA 60 Cb 0.29 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 17.88 1smg h ALA 60 CO -0.34 0.04 0.49 0.82 0.00 0.00 0.00 179.25 180.26 1smg h ILE 61 N 0.69 1.20 0.21 0.00 2.04 0.86 0.87 117.51 123.38 1smg h ILE 61 Ca 0.36 -0.40 -0.01 0.00 1.00 0.00 0.00 64.86 65.81 1smg h ILE 61 Cb 0.48 0.10 0.00 0.00 -0.74 0.00 0.00 36.82 36.66 1smg h ILE 61 CO -0.14 0.20 -0.10 0.40 0.00 0.00 0.00 178.15 178.52 1smg h ILE 62 N 1.04 0.85 0.00 -0.67 2.04 -0.44 0.21 117.51 120.54 1smg h ILE 62 Ca 0.28 -0.30 0.00 0.00 1.00 0.00 0.00 64.86 65.84 1smg h ILE 62 Cb -0.09 1.04 0.00 0.00 -0.74 0.00 0.00 36.82 37.03 1smg h ILE 62 CO -0.06 0.07 0.00 -1.84 0.00 0.00 0.00 178.15 176.32 1smg n GLU 63 N -5.14 0.09 -0.00 2.37 0.28 -0.93 -1.74 120.64 115.56 1smg n GLU 63 Ca -0.09 0.39 0.11 0.00 -0.16 0.00 0.00 57.16 57.41 1smg n GLU 63 Cb 0.18 -1.69 -0.13 0.00 1.43 0.00 0.00 31.44 31.23 1smg n GLU 63 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 1smg n GLU 64 N -1.85 0.34 -0.04 3.44 1.02 0.28 -4.29 120.64 119.53 1smg n GLU 64 Ca 0.02 -0.09 -0.05 0.00 -0.02 0.00 0.00 57.16 57.01 1smg n GLU 64 Cb 0.15 -1.52 -0.14 0.00 -0.02 0.00 0.00 31.44 29.91 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 -1.90 1.25 -2.11 2.62 0.31 0.67 -4.50 118.33 114.66 1smg n VAL 65 Ca 0.00 -0.77 -0.42 0.00 -0.01 0.00 0.00 64.34 63.14 1smg n VAL 65 Cb 0.45 -0.62 0.00 0.00 -0.91 0.00 0.00 33.84 32.76 1smg n VAL 65 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1smg n ASP 66 N -2.80 5.19 0.03 4.52 8.00 -0.74 -4.69 116.55 126.06 1smg n ASP 66 Ca -0.21 -3.03 0.05 0.00 0.71 0.00 0.00 54.79 52.32 1smg n ASP 66 Cb 1.00 -1.51 0.23 0.00 -0.02 0.00 0.00 41.12 40.82 1smg n ASP 66 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1smg n GLU 67 N 4.20 0.04 -0.09 -1.24 -0.58 -1.26 -1.94 120.64 119.77 1smg n GLU 67 Ca 0.46 0.42 -0.09 0.00 -0.42 0.00 0.00 57.16 57.53 1smg n GLU 67 Cb 0.35 -1.59 -0.14 0.00 -0.57 0.00 0.00 31.44 29.49 1smg n GLU 67 CO 0.00 0.00 0.00 -0.40 -0.48 0.00 0.00 177.13 176.25 1smg n ASP 68 N -1.67 0.66 -0.34 1.62 5.75 -1.26 -5.00 116.55 116.31 1smg n ASP 68 Ca 0.01 -0.00 -0.03 0.00 -0.01 0.00 0.00 54.79 54.76 1smg n ASP 68 Cb 0.09 0.91 -0.00 0.00 -1.03 0.00 0.00 41.12 41.09 1smg n ASP 68 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1smg n GLY 69 N 1.92 0.31 0.13 6.12 0.00 -0.82 -4.93 105.19 107.91 1smg n GLY 69 Ca -0.29 -0.76 -0.02 0.00 0.00 0.00 0.00 46.02 44.95 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 -0.03 0.01 0.00 1.61 4.64 -1.95 -3.47 113.55 114.36 1smg h SER 70 Ca -0.06 -0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.25 1smg h SER 70 Cb 1.05 -0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.13 1smg h SER 70 CO 0.07 0.66 0.00 0.61 -0.87 0.00 0.00 176.83 177.30 1smg n GLY 71 N 0.36 1.14 3.40 -0.77 0.00 -1.26 -5.09 105.19 102.97 1smg n GLY 71 Ca -0.01 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.86 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 -0.02 2.61 -4.23 -1.26 -4.77 115.64 106.00 1smg s THR 72 Ca 0.00 -0.21 -0.07 0.00 -1.18 0.00 0.00 61.69 60.23 1smg s THR 72 Cb 0.00 -0.90 -0.05 0.00 1.34 0.00 0.00 72.50 72.90 1smg s THR 72 CO 0.00 -0.12 0.24 -0.63 -0.54 0.00 0.00 174.62 173.58 1smg s ILE 73 N -1.67 5.34 0.21 2.99 -1.09 -0.72 -4.93 121.20 121.31 1smg s ILE 73 Ca -0.10 0.18 0.11 0.00 -2.23 0.00 0.00 60.65 58.61 1smg s ILE 73 Cb -0.02 -3.54 -0.05 0.00 -1.58 0.00 0.00 42.46 37.28 1smg s ILE 73 CO 0.04 0.42 -0.21 -1.81 -1.23 0.00 0.00 174.94 172.16 1smg s ASP 74 N -1.56 3.22 0.31 3.58 1.11 -1.26 -1.58 116.67 120.49 1smg s ASP 74 Ca 0.25 -0.91 0.06 0.00 0.18 0.00 0.00 52.55 52.13 1smg s ASP 74 Cb -0.13 -0.23 0.86 0.00 1.07 0.00 0.00 42.92 44.49 1smg s ASP 74 CO 0.14 0.04 1.62 0.15 1.18 0.00 0.00 175.17 178.30 1smg h PHE 75 N 2.95 0.39 -0.38 4.23 3.57 -2.00 0.62 116.94 126.33 1smg h PHE 75 Ca -0.43 0.05 0.04 0.00 3.53 0.00 0.00 57.97 61.16 1smg h PHE 75 Cb 1.22 -0.02 -0.04 0.00 2.79 0.00 0.00 35.95 39.90 1smg h PHE 75 CO 0.72 -0.30 0.16 0.93 -2.23 0.00 0.00 178.31 177.58 1smg h GLU 76 N 0.14 0.32 0.00 1.11 5.08 -1.95 0.13 114.58 119.42 1smg h GLU 76 Ca 0.63 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.97 1smg h GLU 76 Cb 1.38 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.56 1smg h GLU 76 CO -0.73 0.21 0.00 0.93 -1.00 0.00 0.00 179.01 178.42 1smg h GLU 77 N 0.33 0.00 0.67 2.33 5.08 -0.22 -3.22 114.58 119.55 1smg h GLU 77 Ca 0.17 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.50 1smg h GLU 77 Cb 0.12 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.38 1smg h GLU 77 CO -0.15 0.00 -0.32 0.35 -1.00 0.00 0.00 179.01 177.89 1smg h PHE 78 N 0.00 -0.84 -1.69 4.33 3.04 0.11 -2.67 116.94 119.23 1smg h PHE 78 Ca 0.00 -0.02 0.49 0.00 3.98 0.00 0.00 57.97 62.42 1smg h PHE 78 Cb 0.44 0.28 -0.07 0.00 2.56 0.00 0.00 35.95 39.15 1smg h PHE 78 CO 0.00 -0.51 1.21 -0.07 -2.02 0.00 0.00 178.31 176.92 1smg h LEU 79 N -1.22 0.02 -0.07 0.59 3.38 -1.52 0.70 115.31 117.19 1smg h LEU 79 Ca -0.09 0.01 -0.03 0.00 0.09 0.00 0.00 57.88 57.86 1smg h LEU 79 Cb 0.71 0.01 -0.00 0.00 0.09 0.00 0.00 40.66 41.46 1smg h LEU 79 CO 0.15 -0.01 -0.08 0.58 0.09 0.00 0.00 178.44 179.17 1smg h VAL 80 N 0.01 1.38 -0.90 1.22 2.07 -1.59 -2.77 116.25 115.67 1smg h VAL 80 Ca 0.82 -1.26 0.19 0.00 0.82 0.00 0.00 66.70 67.26 1smg h VAL 80 Cb 3.23 2.07 -0.07 0.00 -1.52 0.00 0.00 31.29 35.00 1smg h VAL 80 CO -0.04 0.35 0.59 -0.03 0.02 0.00 0.00 177.57 178.46 1smg h MET 81 N -0.28 0.47 0.36 1.57 -1.53 0.67 0.47 114.93 116.67 1smg h MET 81 Ca 0.01 -0.03 -0.02 0.00 -3.44 0.00 0.00 59.70 56.22 1smg h MET 81 Cb 0.60 -0.10 0.00 0.00 -0.55 0.00 0.00 31.60 31.55 1smg h MET 81 CO 0.02 0.31 -0.17 0.52 0.14 0.00 0.00 176.91 177.72 1smg h MET 82 N 0.48 -0.47 0.00 0.39 2.07 -1.36 -2.82 114.93 113.22 1smg h MET 82 Ca 0.47 0.03 0.00 0.00 -2.07 0.00 0.00 59.70 58.13 1smg h MET 82 Cb 1.05 0.11 0.00 0.00 -1.87 0.00 0.00 31.60 30.89 1smg h MET 82 CO -0.19 -0.15 0.00 0.28 1.07 0.00 0.00 176.91 177.92 1smg n VAL 83 N -5.15 0.32 0.11 -2.22 0.31 -0.78 -2.15 118.33 108.78 1smg n VAL 83 Ca -0.09 0.08 -0.13 0.00 -0.01 0.00 0.00 64.34 64.19 1smg n VAL 83 Cb 0.28 -0.78 -0.08 0.00 -0.91 0.00 0.00 33.84 32.34 1smg n VAL 83 CO 0.00 0.00 0.00 0.03 -1.32 0.00 0.00 176.83 175.54 1smg h ARG 84 N 0.00 -0.28 0.00 5.55 3.08 0.19 -2.25 114.38 120.67 1smg h ARG 84 Ca 0.00 0.02 -0.17 0.00 0.07 0.00 0.00 59.98 59.90 1smg h ARG 84 Cb 0.12 0.06 -0.03 0.00 0.08 0.00 0.00 29.97 30.20 1smg h ARG 84 CO 0.00 0.05 -1.56 1.04 -1.07 0.00 0.00 179.97 178.42 1smg n GLN 85 N -5.07 0.63 0.21 0.04 1.13 -1.21 -2.65 117.38 110.47 1smg n GLN 85 Ca -0.09 0.16 0.07 0.00 -1.94 0.00 0.00 57.00 55.19 1smg n GLN 85 Cb 0.24 -1.75 0.47 0.00 0.11 0.00 0.00 30.24 29.31 1smg n GLN 85 CO 0.00 0.00 0.00 0.52 -1.44 0.00 0.00 177.06 176.14 1smg h MET 86 N 0.00 0.00 -0.97 -1.09 2.86 -1.52 -3.27 114.93 110.94 1smg h MET 86 Ca -0.19 0.00 -0.37 0.00 -2.06 0.00 0.00 59.70 57.08 1smg h MET 86 Cb 1.59 0.00 -0.40 0.00 0.06 0.00 0.00 31.60 32.85 1smg h MET 86 CO 0.04 0.29 -1.15 1.63 1.06 0.00 0.00 176.91 178.78 1smg n LYS 87 N -3.80 1.44 0.27 1.72 4.76 -0.85 -4.91 118.16 116.80 1smg n LYS 87 Ca -0.01 -3.40 -0.11 0.00 -2.87 0.00 0.00 58.31 51.92 1smg n LYS 87 Cb 0.38 -1.39 -0.05 0.00 -1.84 0.00 0.00 35.03 32.13 1smg n LYS 87 CO 0.00 0.00 0.00 1.49 -1.37 0.00 0.00 177.40 177.52 1smg h GLU 88 N 2.90 -0.68 -0.79 1.97 4.81 -1.56 -3.41 114.58 117.82 1smg h GLU 88 Ca -0.06 0.05 -0.33 0.00 -0.13 0.00 0.00 59.36 58.88 1smg h GLU 88 Cb 1.17 0.15 -0.31 0.00 0.63 0.00 0.00 28.75 30.39 1smg h GLU 88 CO 0.49 -0.45 -0.91 -0.25 -0.73 0.00 0.00 179.01 177.16 1smg n ASP 89 N -4.14 0.18 0.00 1.04 8.00 -1.26 -5.08 116.55 115.28 1smg n ASP 89 Ca -0.09 -2.75 0.00 0.00 0.71 0.00 0.00 54.79 52.66 1smg n ASP 89 Cb 0.28 0.05 0.00 0.00 -0.02 0.00 0.00 41.12 41.43 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81