#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 -8.21 -3.79 0.00 7.64 -1.26 -4.70 113.62 103.29 1smg n SER 2 Ca 0.00 1.16 -0.26 0.00 1.01 0.00 0.00 58.87 60.78 1smg n SER 2 Cb 0.00 -4.31 0.01 0.00 -1.01 0.00 0.00 64.21 58.90 1smg n SER 2 CO 0.00 0.00 0.00 0.80 -3.01 0.00 0.00 175.04 172.83 1smg n MET 3 N -0.37 -3.01 -1.40 1.43 1.56 -1.26 -4.82 117.12 109.25 1smg n MET 3 Ca 0.00 0.48 -0.39 0.00 -0.27 0.00 0.00 57.70 57.52 1smg n MET 3 Cb 0.00 -4.58 0.02 0.00 2.15 0.00 0.00 33.22 30.82 1smg n MET 3 CO 0.00 0.00 0.00 0.25 -0.73 0.00 0.00 175.97 175.49 1smg n THR 4 N -4.28 1.48 -0.12 1.12 -2.24 -1.26 -4.70 114.28 104.27 1smg n THR 4 Ca -0.24 -0.50 -0.12 0.00 -2.27 0.00 0.00 64.05 60.92 1smg n THR 4 Cb 0.65 -0.44 -0.02 0.00 -2.10 0.00 0.00 70.33 68.42 1smg n THR 4 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1smg h ASP 5 N 0.23 0.84 -0.62 3.42 3.32 -1.97 -0.65 116.42 120.99 1smg h ASP 5 Ca -0.43 -0.42 0.07 0.00 0.02 0.00 0.00 57.03 56.26 1smg h ASP 5 Cb 1.42 -0.23 -0.06 0.00 0.22 0.00 0.00 39.33 40.67 1smg h ASP 5 CO 0.46 1.08 0.30 1.56 -1.72 0.00 0.00 179.24 180.92 1smg h GLN 6 N 0.61 0.53 0.00 3.56 7.50 -2.01 0.10 115.11 125.40 1smg h GLN 6 Ca 0.08 -0.03 0.00 0.00 0.50 0.00 0.00 58.65 59.20 1smg h GLN 6 Cb 0.79 -0.12 0.00 0.00 0.05 0.00 0.00 27.48 28.20 1smg h GLN 6 CO 0.06 0.35 0.00 1.96 -1.50 0.00 0.00 178.83 179.71 1smg h GLN 7 N 0.55 0.00 -0.08 1.46 1.08 -1.88 -2.31 115.11 113.92 1smg h GLN 7 Ca 0.29 0.00 -0.05 0.00 -1.45 0.00 0.00 58.65 57.44 1smg h GLN 7 Cb 0.26 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.69 1smg h GLN 7 CO -0.22 0.00 -0.15 0.00 -0.95 0.00 0.00 178.83 177.50 1smg h ALA 8 N 2.36 0.12 0.03 3.87 0.00 0.80 -1.64 119.26 124.80 1smg h ALA 8 Ca 0.00 -0.35 -0.23 0.00 0.00 0.00 0.00 54.91 54.33 1smg h ALA 8 Cb 0.72 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.47 1smg h ALA 8 CO 0.00 0.03 -1.11 1.49 0.00 0.00 0.00 179.25 179.66 1smg h GLU 9 N -0.24 0.06 0.22 0.00 4.81 -1.41 -2.45 114.58 115.56 1smg h GLU 9 Ca 0.00 -0.10 -0.01 0.00 -0.13 0.00 0.00 59.36 59.13 1smg h GLU 9 Cb 0.74 0.04 0.00 0.00 0.63 0.00 0.00 28.75 30.15 1smg h GLU 9 CO 0.03 1.01 -0.10 0.00 -0.73 0.00 0.00 179.01 179.22 1smg h ALA 10 N 0.91 -0.29 0.00 2.92 0.00 -1.47 -0.81 119.26 120.51 1smg h ALA 10 Ca -0.06 -0.19 -0.03 0.00 0.00 0.00 0.00 54.91 54.62 1smg h ALA 10 Cb 1.83 0.11 -0.00 0.00 0.00 0.00 0.00 17.79 19.73 1smg h ALA 10 CO 0.14 -0.46 -0.16 -0.09 0.00 0.00 0.00 179.25 178.68 1smg h ARG 11 N -0.69 0.00 0.01 0.00 2.43 -1.42 -1.42 114.38 113.29 1smg h ARG 11 Ca -0.03 0.00 -0.20 0.00 -0.81 0.00 0.00 59.98 58.94 1smg h ARG 11 Cb 0.48 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.01 1smg h ARG 11 CO 0.05 0.16 -0.94 0.00 -1.51 0.00 0.00 179.97 177.72 1smg h ALA 12 N 1.84 0.45 0.00 2.80 0.00 -1.32 -3.28 119.26 119.75 1smg h ALA 12 Ca -0.00 -0.82 -0.25 0.00 0.00 0.00 0.00 54.91 53.83 1smg h ALA 12 Cb 0.59 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 18.22 1smg h ALA 12 CO 0.02 1.10 -1.40 0.35 0.00 0.00 0.00 179.25 179.32 1smg h PHE 13 N 0.02 0.00 -3.22 0.00 3.04 -0.83 -3.46 116.94 112.50 1smg h PHE 13 Ca -0.03 0.00 -0.57 0.00 3.98 0.00 0.00 57.97 61.35 1smg h PHE 13 Cb 1.64 0.00 -0.04 0.00 2.56 0.00 0.00 35.95 40.12 1smg h PHE 13 CO 0.01 0.99 -0.23 -0.51 -2.02 0.00 0.00 178.31 176.55 1smg s LEU 14 N -6.34 4.28 0.28 0.59 1.43 -0.56 -5.09 118.68 113.26 1smg s LEU 14 Ca -0.02 0.77 0.07 0.00 -1.03 0.00 0.00 54.13 53.92 1smg s LEU 14 Cb 0.09 -3.28 -0.03 0.00 0.03 0.00 0.00 46.19 42.99 1smg s LEU 14 CO 0.82 0.07 0.23 -0.55 0.23 0.00 0.00 176.35 177.15 1smg s SER 15 N -2.14 5.41 0.52 2.29 0.15 -1.26 -4.80 113.70 113.88 1smg s SER 15 Ca 0.40 -0.35 0.37 0.00 0.70 0.00 0.00 55.95 57.07 1smg s SER 15 Cb -0.13 -1.23 1.53 0.00 -1.71 0.00 0.00 66.02 64.49 1smg s SER 15 CO 0.21 -0.15 1.72 -0.33 1.20 0.00 0.00 173.24 175.89 1smg h GLU 16 N 1.41 0.05 -0.13 5.44 5.08 -1.98 0.43 114.58 124.88 1smg h GLU 16 Ca -0.47 -0.00 -0.05 0.00 -1.00 0.00 0.00 59.36 57.84 1smg h GLU 16 Cb 1.24 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 30.48 1smg h GLU 16 CO 0.60 0.04 -0.10 0.93 -1.00 0.00 0.00 179.01 179.47 1smg h GLU 17 N 0.06 0.30 0.51 2.33 4.39 -1.99 -2.29 114.58 117.88 1smg h GLU 17 Ca 0.69 -0.15 -0.02 0.00 0.34 0.00 0.00 59.36 60.22 1smg h GLU 17 Cb 2.59 -0.00 0.00 0.00 -0.10 0.00 0.00 28.75 31.25 1smg h GLU 17 CO -0.09 0.67 -0.24 0.52 -1.16 0.00 0.00 179.01 178.71 1smg h MET 18 N -0.06 -0.66 -1.26 2.33 2.86 -0.57 -2.79 114.93 114.78 1smg h MET 18 Ca 0.03 0.04 0.36 0.00 -2.06 0.00 0.00 59.70 58.07 1smg h MET 18 Cb 0.60 0.15 -0.05 0.00 0.06 0.00 0.00 31.60 32.36 1smg h MET 18 CO 0.03 -0.44 0.99 0.82 1.06 0.00 0.00 176.91 179.37 1smg h ILE 19 N -1.01 0.25 -0.14 -1.22 2.04 -1.30 0.48 117.51 116.60 1smg h ILE 19 Ca -0.07 0.00 -0.04 0.00 1.00 0.00 0.00 64.86 65.75 1smg h ILE 19 Cb 0.52 0.29 -0.00 0.00 -0.74 0.00 0.00 36.82 36.89 1smg h ILE 19 CO 0.11 0.00 -0.06 0.00 0.00 0.00 0.00 178.15 178.20 1smg h ALA 20 N 1.20 0.20 -0.72 1.87 0.00 -1.19 -1.31 119.26 119.31 1smg h ALA 20 Ca 0.60 -0.26 -0.04 0.00 0.00 0.00 0.00 54.91 55.21 1smg h ALA 20 Cb 2.57 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 20.28 1smg h ALA 20 CO -0.01 -0.01 0.30 0.93 0.00 0.00 0.00 179.25 180.46 1smg h GLU 21 N -0.04 1.07 -0.06 0.00 5.08 0.18 -2.24 114.58 118.58 1smg h GLU 21 Ca 0.03 -0.19 -0.07 0.00 -1.00 0.00 0.00 59.36 58.13 1smg h GLU 21 Cb 0.53 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.59 1smg h GLU 21 CO 0.02 0.88 -0.31 0.74 -1.00 0.00 0.00 179.01 179.34 1smg h PHE 22 N 1.03 0.13 -0.50 4.33 0.04 -1.31 -2.88 116.94 117.77 1smg h PHE 22 Ca 0.24 -0.02 0.03 0.00 2.80 0.00 0.00 57.97 61.01 1smg h PHE 22 Cb 0.20 -0.03 -0.04 0.00 2.20 0.00 0.00 35.95 38.28 1smg h PHE 22 CO 0.02 0.42 0.29 -0.22 -0.60 0.00 0.00 178.31 178.21 1smg h LYS 23 N 0.11 0.56 -0.96 1.51 1.63 -0.60 -1.62 116.57 117.19 1smg h LYS 23 Ca 0.01 -0.03 0.10 0.00 -0.85 0.00 0.00 60.65 59.88 1smg h LYS 23 Cb 0.60 -0.13 -0.07 0.00 -0.60 0.00 0.00 32.23 32.03 1smg h LYS 23 CO 0.04 0.37 0.62 0.00 -3.45 0.00 0.00 179.45 177.03 1smg h ALA 24 N 1.23 1.54 -0.17 5.00 0.00 -1.42 -1.72 119.26 123.72 1smg h ALA 24 Ca 0.21 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.12 1smg h ALA 24 Cb 0.05 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 1smg h ALA 24 CO -0.11 0.27 0.11 0.00 0.00 0.00 0.00 179.25 179.52 1smg h ALA 25 N 1.52 0.21 -0.76 0.00 0.00 -1.33 -2.56 119.26 116.35 1smg h ALA 25 Ca 0.45 -0.01 0.01 0.00 0.00 0.00 0.00 54.91 55.36 1smg h ALA 25 Cb 0.37 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.05 1smg h ALA 25 CO -0.20 -0.31 0.50 0.35 0.00 0.00 0.00 179.25 179.59 1smg h PHE 26 N 0.23 0.94 -0.08 0.00 3.57 -1.02 -0.70 116.94 119.88 1smg h PHE 26 Ca 0.06 0.02 0.02 0.00 3.53 0.00 0.00 57.97 61.61 1smg h PHE 26 Cb -0.02 -0.32 -0.00 0.00 2.79 0.00 0.00 35.95 38.40 1smg h PHE 26 CO -0.07 0.58 0.21 0.22 -2.23 0.00 0.00 178.31 177.03 1smg h ASP 27 N 1.01 0.00 0.69 0.41 1.82 -0.95 0.11 116.42 119.51 1smg h ASP 27 Ca 0.28 0.00 -0.23 0.00 -0.39 0.00 0.00 57.03 56.70 1smg h ASP 27 Cb -0.09 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 39.91 1smg h ASP 27 CO -0.07 0.00 -1.03 0.24 -1.61 0.00 0.00 179.24 176.77 1smg h MET 28 N 0.00 0.18 -0.53 0.28 2.86 -0.92 -3.24 114.93 113.55 1smg h MET 28 Ca 0.04 -0.25 -0.11 0.00 -2.06 0.00 0.00 59.70 57.31 1smg h MET 28 Cb 0.46 0.09 -0.07 0.00 0.06 0.00 0.00 31.60 32.15 1smg h MET 28 CO -0.00 1.06 0.11 1.19 1.06 0.00 0.00 176.91 180.33 1smg n PHE 29 N -3.54 1.82 -1.09 -0.22 3.01 0.27 -4.32 117.46 113.39 1smg n PHE 29 Ca -0.04 -1.06 0.09 0.00 1.01 0.00 0.00 57.45 57.44 1smg n PHE 29 Cb 0.91 -0.53 0.17 0.00 -0.01 0.00 0.00 39.48 40.02 1smg n PHE 29 CO 0.00 0.00 0.00 -0.40 1.01 0.00 0.00 176.76 177.37 1smg n ASP 30 N -0.21 2.61 0.00 4.37 5.75 -0.55 -4.40 116.55 124.12 1smg n ASP 30 Ca 0.32 -3.13 0.13 0.00 -0.01 0.00 0.00 54.79 52.10 1smg n ASP 30 Cb 1.18 -0.46 0.73 0.00 -1.03 0.00 0.00 41.12 41.54 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1smg n ALA 31 N -1.24 2.41 0.42 2.12 0.00 -1.26 -3.02 120.51 119.94 1smg n ALA 31 Ca 0.17 -0.15 0.12 0.00 0.00 0.00 0.00 53.44 53.59 1smg n ALA 31 Cb 0.70 -1.44 0.49 0.00 0.00 0.00 0.00 19.45 19.21 1smg n ALA 31 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1smg h ASP 32 N 0.00 0.00 0.00 0.00 3.32 -1.88 -3.46 116.42 114.40 1smg h ASP 32 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1smg h ASP 32 Cb 0.13 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.68 1smg h ASP 32 CO 0.00 0.00 0.00 0.61 -1.72 0.00 0.00 179.24 178.13 1smg n GLY 33 N 0.18 2.35 0.06 2.75 0.00 -1.17 -4.81 105.19 104.55 1smg n GLY 33 Ca 0.02 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.17 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 -2.00 -1.45 2.16 -0.02 0.00 -1.26 -4.93 105.19 97.70 1smg n GLY 34 Ca 0.00 -0.21 -0.07 0.00 0.00 0.00 0.00 46.02 45.73 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 1.37 0.33 3.40 -0.02 0.00 -1.26 -5.00 105.19 104.00 1smg n GLY 35 Ca 0.04 -0.61 -0.10 0.00 0.00 0.00 0.00 46.02 45.34 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 -2.74 -0.29 0.27 1.61 1.01 -1.26 -4.70 116.67 110.57 1smg s ASP 36 Ca 0.00 -0.33 0.03 0.00 0.71 0.00 0.00 52.55 52.96 1smg s ASP 36 Cb 0.00 0.53 -0.06 0.00 1.01 0.00 0.00 42.92 44.40 1smg s ASP 36 CO 0.00 -0.94 0.05 -0.51 0.21 0.00 0.00 175.17 173.98 1smg s ILE 37 N -3.82 0.92 0.17 0.77 2.07 -0.83 -4.77 121.20 115.70 1smg s ILE 37 Ca 0.05 -2.01 -0.09 0.00 -1.41 0.00 0.00 60.65 57.19 1smg s ILE 37 Cb 0.00 -2.58 -0.06 0.00 0.13 0.00 0.00 42.46 39.95 1smg s ILE 37 CO -0.09 -0.12 0.48 -0.94 -1.91 0.00 0.00 174.94 172.36 1smg s SER 38 N -3.36 6.63 0.58 4.50 1.04 -1.26 -1.73 113.70 120.09 1smg s SER 38 Ca 0.34 0.84 0.32 0.00 0.48 0.00 0.00 55.95 57.93 1smg s SER 38 Cb 0.07 -2.19 1.80 0.00 0.10 0.00 0.00 66.02 65.80 1smg s SER 38 CO 0.12 0.03 2.21 0.71 0.98 0.00 0.00 173.24 177.30 1smg h THR 39 N 2.31 0.43 -0.13 2.02 1.35 -1.92 -1.14 112.91 115.83 1smg h THR 39 Ca -0.47 -0.19 -0.17 0.00 -0.55 0.00 0.00 66.41 65.03 1smg h THR 39 Cb 1.18 1.13 -0.01 0.00 -1.73 0.00 0.00 68.15 68.72 1smg h THR 39 CO 0.69 0.04 -0.62 0.07 -0.25 0.00 0.00 175.52 175.45 1smg h LYS 40 N 0.00 0.46 0.00 4.72 2.10 -1.97 -2.55 116.57 119.33 1smg h LYS 40 Ca -0.00 -0.32 0.00 0.00 -2.00 0.00 0.00 60.65 58.33 1smg h LYS 40 Cb 0.13 0.05 0.00 0.00 -0.90 0.00 0.00 32.23 31.50 1smg h LYS 40 CO 0.00 0.93 0.00 0.00 -2.00 0.00 0.00 179.45 178.39 1smg n ALA 41 N -2.51 2.01 -0.19 0.07 0.00 -0.45 -3.28 120.51 116.16 1smg n ALA 41 Ca -0.03 -0.06 -0.08 0.00 0.00 0.00 0.00 53.44 53.27 1smg n ALA 41 Cb 0.64 -1.37 0.02 0.00 0.00 0.00 0.00 19.45 18.74 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 0.71 -1.96 0.00 4.07 -1.20 -0.81 115.31 116.12 1smg h LEU 42 Ca 0.00 -0.14 0.20 0.00 0.08 0.00 0.00 57.88 58.03 1smg h LEU 42 Cb 0.41 -0.18 -0.03 0.00 1.08 0.00 0.00 40.66 41.94 1smg h LEU 42 CO 0.00 0.65 0.58 1.23 -1.08 0.00 0.00 178.44 179.81 1smg h GLY 43 N 0.72 0.00 1.33 0.83 0.00 -1.69 0.52 103.07 104.78 1smg h GLY 43 Ca 0.18 0.00 -0.24 0.00 0.00 0.00 0.00 47.33 47.27 1smg h GLY 43 CO -0.02 0.00 -0.96 -0.84 0.00 0.00 0.00 176.54 174.72 1smg h THR 44 N 0.00 1.32 0.08 4.70 2.02 -1.35 -3.16 112.91 116.51 1smg h THR 44 Ca 0.33 -2.26 -0.00 0.00 0.77 0.00 0.00 66.41 65.25 1smg h THR 44 Cb 1.48 2.32 0.00 0.00 -1.74 0.00 0.00 68.15 70.22 1smg h THR 44 CO -0.00 0.69 -0.04 0.58 0.37 0.00 0.00 175.52 177.12 1smg h VAL 45 N 0.36 0.96 -0.86 3.16 2.07 0.35 -2.45 116.25 119.83 1smg h VAL 45 Ca -0.10 -0.12 0.17 0.00 0.82 0.00 0.00 66.70 67.47 1smg h VAL 45 Cb 1.60 1.04 -0.11 0.00 -1.52 0.00 0.00 31.29 32.31 1smg h VAL 45 CO 0.18 0.03 0.42 0.24 0.02 0.00 0.00 177.57 178.46 1smg h MET 46 N -0.16 0.52 -0.66 1.57 2.86 -1.47 0.27 114.93 117.87 1smg h MET 46 Ca -0.01 -0.03 0.01 0.00 -2.06 0.00 0.00 59.70 57.61 1smg h MET 46 Cb 0.13 -0.12 -0.03 0.00 0.06 0.00 0.00 31.60 31.64 1smg h MET 46 CO 0.02 0.34 0.43 0.00 1.06 0.00 0.00 176.91 178.76 1smg h ARG 47 N 0.53 0.85 0.00 1.72 3.08 -1.41 -1.38 114.38 117.78 1smg h ARG 47 Ca 0.50 -0.05 -0.10 0.00 0.07 0.00 0.00 59.98 60.39 1smg h ARG 47 Cb 0.81 -0.19 -0.01 0.00 0.08 0.00 0.00 29.97 30.65 1smg h ARG 47 CO -0.43 0.56 -0.50 0.52 -1.07 0.00 0.00 179.97 179.06 1smg h MET 48 N 0.87 0.00 0.00 0.04 2.86 -0.13 -3.43 114.93 115.14 1smg h MET 48 Ca 0.24 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.88 1smg h MET 48 Cb -0.08 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.58 1smg h MET 48 CO -0.05 0.50 0.00 1.28 1.06 0.00 0.00 176.91 179.69 1smg n LEU 49 N -3.76 0.00 -1.22 1.22 4.77 -0.52 -4.99 117.00 112.50 1smg n LEU 49 Ca -0.01 0.00 0.04 0.00 -0.03 0.00 0.00 56.01 56.01 1smg n LEU 49 Cb 0.55 0.00 0.09 0.00 -2.33 0.00 0.00 43.42 41.73 1smg n LEU 49 CO 0.40 0.00 0.17 0.61 -1.33 0.00 0.00 177.39 177.24 1smg n GLY 50 N 5.00 2.75 2.84 -0.72 0.00 -1.25 -5.03 105.19 108.77 1smg n GLY 50 Ca 0.00 -1.08 -0.15 0.00 0.00 0.00 0.00 46.02 44.79 1smg n GLY 50 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1smg s GLN 51 N -1.47 0.03 -0.41 1.61 -2.07 -1.25 -5.10 119.66 111.00 1smg s GLN 51 Ca 0.36 0.33 0.02 0.00 -1.82 0.00 0.00 55.36 54.25 1smg s GLN 51 Cb 0.38 -0.24 0.13 0.00 -1.09 0.00 0.00 33.01 32.19 1smg s GLN 51 CO -0.12 -0.19 0.20 1.21 -1.32 0.00 0.00 175.29 175.06 1smg s ASN 52 N 1.33 3.83 1.04 12.60 3.84 -1.26 -4.22 114.94 132.11 1smg s ASN 52 Ca -0.07 -2.42 -0.16 0.00 0.21 0.00 0.00 52.86 50.42 1smg s ASN 52 Cb -0.12 -1.07 0.22 0.00 -0.55 0.00 0.00 41.25 39.72 1smg s ASN 52 CO -0.05 -0.30 1.15 -0.81 -2.79 0.00 0.00 177.10 174.30 1smg n PRO 53 N 3.82 -1.50 -3.22 0.43 -0.04 -1.26 -5.05 135.00 128.19 1smg n PRO 53 Ca 0.06 -1.79 -0.33 0.00 -0.04 0.00 0.00 63.50 61.40 1smg n PRO 53 Cb 0.36 -1.27 -0.06 0.00 -0.04 0.00 0.00 33.50 32.49 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 -3.44 4.74 0.32 0.52 -4.23 -1.26 -4.94 115.64 107.34 1smg s THR 54 Ca 0.67 0.88 0.10 0.00 -1.18 0.00 0.00 61.69 62.15 1smg s THR 54 Cb -0.03 -3.66 0.33 0.00 1.34 0.00 0.00 72.50 70.49 1smg s THR 54 CO 0.48 -0.06 1.64 0.07 -0.54 0.00 0.00 174.62 176.20 1smg h LYS 55 N 2.61 0.21 0.16 3.99 2.10 -2.00 0.28 116.57 123.92 1smg h LYS 55 Ca -0.48 -0.01 -0.00 0.00 -2.00 0.00 0.00 60.65 58.16 1smg h LYS 55 Cb 1.18 -0.05 -0.00 0.00 -0.90 0.00 0.00 32.23 32.46 1smg h LYS 55 CO 0.66 0.14 -0.10 1.49 -2.00 0.00 0.00 179.45 179.64 1smg h GLU 56 N 0.21 -0.24 -0.35 0.07 4.81 -2.01 -0.78 114.58 116.28 1smg h GLU 56 Ca 0.67 0.02 0.10 0.00 -0.13 0.00 0.00 59.36 60.02 1smg h GLU 56 Cb 1.50 0.06 -0.01 0.00 0.63 0.00 0.00 28.75 30.92 1smg h GLU 56 CO -0.68 -0.16 0.42 1.49 -0.73 0.00 0.00 179.01 179.35 1smg h GLU 57 N -0.25 0.00 0.15 1.92 4.81 -0.83 -1.18 114.58 119.20 1smg h GLU 57 Ca -0.01 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.21 1smg h GLU 57 Cb 0.21 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.59 1smg h GLU 57 CO 0.01 0.00 -0.07 1.25 -0.73 0.00 0.00 179.01 179.47 1smg h LEU 58 N 0.00 -0.17 -0.27 1.64 5.85 -0.49 -2.45 115.31 119.42 1smg h LEU 58 Ca 0.17 -0.35 0.05 0.00 0.84 0.00 0.00 57.88 58.59 1smg h LEU 58 Cb 1.01 0.05 -0.05 0.00 0.37 0.00 0.00 40.66 42.03 1smg h LEU 58 CO -0.00 0.32 -0.08 -0.78 -0.34 0.00 0.00 178.44 177.56 1smg h ASP 59 N -0.73 -0.27 -0.24 1.25 3.58 -0.95 0.15 116.42 119.19 1smg h ASP 59 Ca -0.02 0.08 0.07 0.00 0.42 0.00 0.00 57.03 57.58 1smg h ASP 59 Cb 0.52 0.18 -0.01 0.00 1.72 0.00 0.00 39.33 41.73 1smg h ASP 59 CO 0.03 -0.10 0.20 0.00 -2.88 0.00 0.00 179.24 176.49 1smg h ALA 60 N 1.25 2.10 0.38 -0.78 0.00 -1.50 -0.38 119.26 120.32 1smg h ALA 60 Ca 0.13 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.01 1smg h ALA 60 Cb 0.21 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1smg h ALA 60 CO -0.28 -0.33 -0.18 0.82 0.00 0.00 0.00 179.25 179.28 1smg h ILE 61 N 0.00 0.00 0.00 0.00 2.04 -0.24 -3.12 117.51 116.19 1smg h ILE 61 Ca 0.12 -0.54 0.00 0.00 1.00 0.00 0.00 64.86 65.44 1smg h ILE 61 Cb 0.51 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.59 1smg h ILE 61 CO -0.00 0.00 0.08 0.40 0.00 0.00 0.00 178.15 178.63 1smg h ILE 62 N -1.05 0.00 -0.19 -0.67 5.03 -0.94 -0.72 117.51 118.98 1smg h ILE 62 Ca -0.05 0.00 -0.09 0.00 -0.12 0.00 0.00 64.86 64.60 1smg h ILE 62 Cb 0.39 0.78 -0.01 0.00 -3.03 0.00 0.00 36.82 34.94 1smg h ILE 62 CO 0.08 0.00 -0.28 -0.33 -0.68 0.00 0.00 178.15 176.95 1smg h GLU 63 N 0.00 0.37 0.00 2.37 4.39 -1.01 -2.79 114.58 117.91 1smg h GLU 63 Ca 0.00 -0.14 0.00 0.00 0.34 0.00 0.00 59.36 59.56 1smg h GLU 63 Cb 0.16 -0.02 0.00 0.00 -0.10 0.00 0.00 28.75 28.79 1smg h GLU 63 CO 0.00 0.62 -1.31 0.39 -1.16 0.00 0.00 179.01 177.55 1smg n GLU 64 N -4.12 0.96 0.09 2.33 1.02 -0.38 -4.36 120.64 116.19 1smg n GLU 64 Ca -0.01 -0.08 -0.05 0.00 -0.02 0.00 0.00 57.16 57.00 1smg n GLU 64 Cb 0.40 -1.36 0.01 0.00 -0.02 0.00 0.00 31.44 30.47 1smg n GLU 64 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1smg h VAL 65 N 0.00 1.59 -0.82 2.62 2.07 -1.22 -3.35 116.25 117.15 1smg h VAL 65 Ca 0.00 -2.83 -0.74 0.00 0.82 0.00 0.00 66.70 63.95 1smg h VAL 65 Cb 0.60 2.53 -0.10 0.00 -1.52 0.00 0.00 31.29 32.80 1smg h VAL 65 CO 0.00 0.81 2.52 0.47 0.02 0.00 0.00 177.57 181.40 1smg n ASP 66 N -3.56 4.98 0.07 0.57 9.92 -1.06 -4.68 116.55 122.79 1smg n ASP 66 Ca -0.01 -2.99 0.08 0.00 -0.53 0.00 0.00 54.79 51.34 1smg n ASP 66 Cb 0.80 -1.54 0.37 0.00 -0.64 0.00 0.00 41.12 40.11 1smg n ASP 66 CO 0.00 0.00 0.00 -1.84 0.13 0.00 0.00 177.20 175.49 1smg n GLU 67 N 4.51 0.09 -0.01 -1.24 -0.00 -1.26 -1.92 120.64 120.81 1smg n GLU 67 Ca 0.47 0.40 0.09 0.00 -0.00 0.00 0.00 57.16 58.13 1smg n GLU 67 Cb 0.36 -1.70 -0.14 0.00 -0.00 0.00 0.00 31.44 29.96 1smg n GLU 67 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.13 176.73 1smg n ASP 68 N -1.88 0.78 -1.71 -1.84 5.68 -1.26 -4.99 116.55 111.33 1smg n ASP 68 Ca 0.02 -0.05 -0.13 0.00 -0.50 0.00 0.00 54.79 54.12 1smg n ASP 68 Cb 0.15 1.80 0.01 0.00 -1.14 0.00 0.00 41.12 41.93 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 1.45 -0.13 0.12 6.12 0.00 -0.81 -4.89 105.19 107.05 1smg n GLY 69 Ca -0.03 -0.28 0.00 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.40 0.00 0.00 1.61 4.64 -1.94 -3.47 113.55 113.99 1smg h SER 70 Ca -0.32 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.00 1smg h SER 70 Cb 1.23 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.32 1smg h SER 70 CO 0.36 0.62 0.00 0.61 -0.87 0.00 0.00 176.83 177.55 1smg n GLY 71 N 1.26 1.08 3.31 -0.77 0.00 -1.26 -5.07 105.19 103.72 1smg n GLY 71 Ca 0.01 -0.39 -0.14 0.00 0.00 0.00 0.00 46.02 45.50 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 -0.00 2.61 -4.23 -1.26 -4.69 115.64 106.10 1smg s THR 72 Ca 0.00 -0.28 -0.00 0.00 -1.18 0.00 0.00 61.69 60.23 1smg s THR 72 Cb 0.00 -0.68 -0.04 0.00 1.34 0.00 0.00 72.50 73.13 1smg s THR 72 CO 0.00 -0.15 0.07 -0.63 -0.54 0.00 0.00 174.62 173.37 1smg s ILE 73 N -0.93 4.66 0.13 2.99 -1.09 -0.71 -4.95 121.20 121.32 1smg s ILE 73 Ca -0.10 -0.44 0.03 0.00 -2.23 0.00 0.00 60.65 57.91 1smg s ILE 73 Cb -0.04 -3.13 -0.04 0.00 -1.58 0.00 0.00 42.46 37.67 1smg s ILE 73 CO 0.04 0.34 -0.07 -1.81 -1.23 0.00 0.00 174.94 172.22 1smg s ASP 74 N -1.75 1.43 0.29 3.58 1.01 -1.26 -1.97 116.67 118.00 1smg s ASP 74 Ca 0.23 -1.04 0.00 0.00 0.71 0.00 0.00 52.55 52.45 1smg s ASP 74 Cb -0.12 0.05 0.68 0.00 1.01 0.00 0.00 42.92 44.55 1smg s ASP 74 CO 0.14 -0.43 1.60 0.15 0.21 0.00 0.00 175.17 176.84 1smg h PHE 75 N 2.84 0.02 0.10 4.23 3.57 -1.99 0.22 116.94 125.94 1smg h PHE 75 Ca -0.36 0.06 0.02 0.00 3.53 0.00 0.00 57.97 61.22 1smg h PHE 75 Cb 1.18 0.14 -0.04 0.00 2.79 0.00 0.00 35.95 40.03 1smg h PHE 75 CO 0.60 -0.36 -0.27 0.93 -2.23 0.00 0.00 178.31 176.99 1smg h GLU 76 N 0.06 -0.45 0.00 1.11 5.08 -1.98 0.74 114.58 119.15 1smg h GLU 76 Ca 0.55 0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.95 1smg h GLU 76 Cb 1.11 0.10 0.00 0.00 0.50 0.00 0.00 28.75 30.47 1smg h GLU 76 CO -0.83 -0.30 0.00 0.39 -1.00 0.00 0.00 179.01 177.27 1smg n GLU 77 N -5.38 0.16 0.25 2.33 1.02 0.51 -3.16 120.64 116.38 1smg n GLU 77 Ca -0.06 0.47 -0.11 0.00 -0.02 0.00 0.00 57.16 57.45 1smg n GLU 77 Cb 0.29 -1.86 -0.05 0.00 -0.02 0.00 0.00 31.44 29.80 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 -0.64 -1.60 -0.32 3.04 0.17 -2.66 116.94 114.93 1smg h PHE 78 Ca 0.00 -0.02 0.47 0.00 3.98 0.00 0.00 57.97 62.41 1smg h PHE 78 Cb 0.24 0.21 -0.08 0.00 2.56 0.00 0.00 35.95 38.89 1smg h PHE 78 CO 0.00 -0.40 1.13 -0.07 -2.02 0.00 0.00 178.31 176.96 1smg h LEU 79 N -1.00 0.06 -0.08 0.59 3.38 -1.45 0.72 115.31 117.53 1smg h LEU 79 Ca -0.07 0.03 -0.03 0.00 0.09 0.00 0.00 57.88 57.90 1smg h LEU 79 Cb 0.53 0.02 -0.00 0.00 0.09 0.00 0.00 40.66 41.30 1smg h LEU 79 CO 0.12 -0.03 -0.06 0.58 0.09 0.00 0.00 178.44 179.14 1smg h VAL 80 N 0.03 1.35 -0.73 1.22 2.07 -1.61 -2.88 116.25 115.69 1smg h VAL 80 Ca 0.80 -1.15 0.10 0.00 0.82 0.00 0.00 66.70 67.27 1smg h VAL 80 Cb 3.05 1.93 -0.08 0.00 -1.52 0.00 0.00 31.29 34.68 1smg h VAL 80 CO -0.09 0.32 0.36 -0.03 0.02 0.00 0.00 177.57 178.16 1smg h MET 81 N -0.21 0.58 0.37 1.57 -1.53 0.79 0.14 114.93 116.65 1smg h MET 81 Ca 0.02 -0.04 -0.02 0.00 -3.44 0.00 0.00 59.70 56.23 1smg h MET 81 Cb 0.54 -0.13 -0.00 0.00 -0.55 0.00 0.00 31.60 31.46 1smg h MET 81 CO 0.02 0.39 -0.25 0.52 0.14 0.00 0.00 176.91 177.72 1smg h MET 82 N 0.60 -0.57 0.00 0.39 2.07 -1.38 -1.48 114.93 114.57 1smg h MET 82 Ca 0.37 0.04 0.00 0.00 -2.07 0.00 0.00 59.70 58.04 1smg h MET 82 Cb 0.41 0.13 0.00 0.00 -1.87 0.00 0.00 31.60 30.27 1smg h MET 82 CO -0.29 -0.38 0.03 0.28 1.07 0.00 0.00 176.91 177.62 1smg h VAL 83 N -0.59 0.00 0.00 -2.22 2.07 -1.30 -0.29 116.25 113.92 1smg h VAL 83 Ca -0.05 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.47 1smg h VAL 83 Cb 0.48 0.60 0.00 0.00 -1.52 0.00 0.00 31.29 30.85 1smg h VAL 83 CO 0.04 0.00 0.00 0.54 0.02 0.00 0.00 177.57 178.17 1smg n ARG 84 N -2.47 0.00 0.00 1.57 1.74 0.48 -3.40 116.66 114.58 1smg n ARG 84 Ca -0.02 0.39 0.07 0.00 -0.77 0.00 0.00 57.85 57.52 1smg n ARG 84 Cb 0.07 -1.21 0.43 0.00 -1.02 0.00 0.00 32.46 30.74 1smg n ARG 84 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1smg n GLN 85 N -1.66 0.98 -0.01 5.56 -0.00 -1.04 -3.61 117.38 117.60 1smg n GLN 85 Ca 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 57.00 56.99 1smg n GLN 85 Cb 0.00 -1.23 0.28 0.00 -0.00 0.00 0.00 30.24 29.28 1smg n GLN 85 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 177.06 177.58 1smg h MET 86 N 0.00 0.55 0.00 2.61 2.86 -1.06 -3.03 114.93 116.86 1smg h MET 86 Ca 0.00 -0.12 -0.08 0.00 -2.06 0.00 0.00 59.70 57.43 1smg h MET 86 Cb 0.00 -0.08 -0.02 0.00 0.06 0.00 0.00 31.60 31.57 1smg h MET 86 CO 0.00 0.59 -2.02 1.63 1.06 0.00 0.00 176.91 178.16 1smg n LYS 87 N -4.26 0.68 0.00 1.72 5.02 -1.24 -4.99 118.16 115.10 1smg n LYS 87 Ca 0.02 -0.15 0.00 0.00 -2.02 0.00 0.00 58.31 56.16 1smg n LYS 87 Cb 0.26 -1.49 0.00 0.00 -0.02 0.00 0.00 35.03 33.78 1smg n LYS 87 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 1smg n GLU 88 N -2.33 0.00 -3.79 1.97 1.02 -1.15 -3.48 120.64 112.88 1smg n GLU 88 Ca -0.10 0.00 -0.28 0.00 -0.02 0.00 0.00 57.16 56.76 1smg n GLU 88 Cb 0.67 0.00 -0.12 0.00 -0.02 0.00 0.00 31.44 31.98 1smg n GLU 88 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 1smg n ASP 89 N 2.90 2.37 0.00 1.62 -0.08 -1.26 -5.01 116.55 117.09 1smg n ASP 89 Ca 0.00 -3.06 0.00 0.00 -1.51 0.00 0.00 54.79 50.22 1smg n ASP 89 Cb 0.00 -0.72 0.00 0.00 2.34 0.00 0.00 41.12 42.74 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32