#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 0.00 -3.49 0.00 3.41 -1.26 -5.13 113.62 107.15 1smg n SER 2 Ca 0.00 0.00 -0.25 0.00 -0.26 0.00 0.00 58.87 58.36 1smg n SER 2 Cb 0.00 0.00 -0.13 0.00 -0.26 0.00 0.00 64.21 63.82 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 -2.00 0.25 0.79 4.33 0.00 -1.26 -5.13 119.30 116.28 1smg s MET 3 Ca 0.00 -0.42 -0.16 0.00 0.00 0.00 0.00 55.69 55.11 1smg s MET 3 Cb 0.00 -0.99 -0.06 0.00 0.00 0.00 0.00 34.83 33.78 1smg s MET 3 CO 0.00 -1.03 0.14 0.25 0.00 0.00 0.00 175.02 174.38 1smg n THR 4 N 5.23 0.82 0.43 3.16 -2.24 -1.26 -4.77 114.28 115.65 1smg n THR 4 Ca -0.04 -0.39 0.06 0.00 -2.27 0.00 0.00 64.05 61.40 1smg n THR 4 Cb 0.43 -0.46 0.26 0.00 -2.10 0.00 0.00 70.33 68.47 1smg n THR 4 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1smg n ASP 5 N 0.70 0.00 0.05 3.42 9.92 -1.26 -2.99 116.55 126.38 1smg n ASP 5 Ca 0.07 0.45 -0.12 0.00 -0.53 0.00 0.00 54.79 54.65 1smg n ASP 5 Cb 0.51 -0.47 -0.07 0.00 -0.64 0.00 0.00 41.12 40.45 1smg n ASP 5 CO 0.00 0.00 0.00 1.56 0.13 0.00 0.00 177.20 178.89 1smg h GLN 6 N 0.00 -0.04 0.00 -1.24 1.08 -1.98 -1.07 115.11 111.85 1smg h GLN 6 Ca 0.00 0.00 -0.04 0.00 -1.45 0.00 0.00 58.65 57.17 1smg h GLN 6 Cb 0.19 0.01 -0.01 0.00 -0.05 0.00 0.00 27.48 27.63 1smg h GLN 6 CO 0.00 0.01 -0.17 -0.56 -0.95 0.00 0.00 178.83 177.17 1smg h GLN 7 N -0.09 0.00 0.00 1.46 3.07 -1.75 -3.03 115.11 114.77 1smg h GLN 7 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.74 1smg h GLN 7 Cb 0.08 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.64 1smg h GLN 7 CO 0.01 0.17 0.00 0.00 0.09 0.00 0.00 178.83 179.09 1smg n ALA 8 N -2.15 -0.18 -0.26 0.06 0.00 -0.96 -1.85 120.51 115.17 1smg n ALA 8 Ca 0.03 0.00 0.07 0.00 0.00 0.00 0.00 53.44 53.53 1smg n ALA 8 Cb 0.56 0.00 0.19 0.00 0.00 0.00 0.00 19.45 20.20 1smg n ALA 8 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 1smg h GLU 9 N 0.00 0.17 -0.64 0.00 5.08 -1.36 0.26 114.58 118.08 1smg h GLU 9 Ca 0.00 -0.01 0.10 0.00 -1.00 0.00 0.00 59.36 58.45 1smg h GLU 9 Cb 0.00 -0.04 -0.07 0.00 0.50 0.00 0.00 28.75 29.14 1smg h GLU 9 CO 0.00 0.11 0.26 0.00 -1.00 0.00 0.00 179.01 178.38 1smg h ALA 10 N 1.69 0.84 0.00 3.43 0.00 -1.62 0.18 119.26 123.77 1smg h ALA 10 Ca 0.44 0.08 -0.04 0.00 0.00 0.00 0.00 54.91 55.39 1smg h ALA 10 Cb 0.79 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.60 1smg h ALA 10 CO -0.61 -0.16 -0.18 -0.09 0.00 0.00 0.00 179.25 178.21 1smg h ARG 11 N 0.46 0.00 -0.27 0.00 2.43 0.19 -2.25 114.38 114.94 1smg h ARG 11 Ca 0.32 0.00 -0.13 0.00 -0.81 0.00 0.00 59.98 59.36 1smg h ARG 11 Cb 0.39 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.93 1smg h ARG 11 CO -0.30 0.18 -0.38 0.00 -1.51 0.00 0.00 179.97 177.96 1smg h ALA 12 N 1.82 0.83 0.01 2.80 0.00 1.00 -3.04 119.26 122.67 1smg h ALA 12 Ca -0.00 -0.43 -0.22 0.00 0.00 0.00 0.00 54.91 54.26 1smg h ALA 12 Cb 0.59 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.24 1smg h ALA 12 CO 0.02 0.64 -1.09 0.35 0.00 0.00 0.00 179.25 179.18 1smg h PHE 13 N 0.52 0.02 -3.40 0.00 3.57 -1.12 -3.43 116.94 113.10 1smg h PHE 13 Ca 0.05 -0.01 -0.59 0.00 3.53 0.00 0.00 57.97 60.94 1smg h PHE 13 Cb 0.89 -0.00 -0.09 0.00 2.79 0.00 0.00 35.95 39.54 1smg h PHE 13 CO 0.04 1.01 0.15 -0.51 -2.23 0.00 0.00 178.31 176.78 1smg s LEU 14 N -6.66 4.16 0.62 0.59 1.43 -0.87 -5.05 118.68 112.89 1smg s LEU 14 Ca 0.00 0.90 -0.11 0.00 -1.03 0.00 0.00 54.13 53.89 1smg s LEU 14 Cb 0.10 -2.95 -0.04 0.00 0.03 0.00 0.00 46.19 43.33 1smg s LEU 14 CO 0.82 -0.28 1.03 -0.44 0.23 0.00 0.00 176.35 177.71 1smg s SER 15 N 1.16 6.22 0.66 2.29 0.01 -1.26 -4.80 113.70 117.98 1smg s SER 15 Ca 0.30 1.43 0.43 0.00 1.31 0.00 0.00 55.95 59.42 1smg s SER 15 Cb -0.16 -2.47 2.34 0.00 0.21 0.00 0.00 66.02 65.94 1smg s SER 15 CO 0.11 -0.87 2.36 -0.33 0.41 0.00 0.00 173.24 174.91 1smg h GLU 16 N -0.29 0.00 -0.20 12.44 3.07 -1.97 -1.59 114.58 126.04 1smg h GLU 16 Ca -0.44 0.00 -0.07 0.00 -0.50 0.00 0.00 59.36 58.35 1smg h GLU 16 Cb 1.19 0.00 -0.00 0.00 -0.84 0.00 0.00 28.75 29.10 1smg h GLU 16 CO 0.62 0.00 -0.16 1.49 -1.40 0.00 0.00 179.01 179.56 1smg h GLU 17 N 0.00 0.47 0.02 2.33 4.57 -2.00 -1.71 114.58 118.25 1smg h GLU 17 Ca -0.00 -0.23 -0.20 0.00 -1.18 0.00 0.00 59.36 57.75 1smg h GLU 17 Cb 0.01 -0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 28.58 1smg h GLU 17 CO 0.00 0.79 -0.94 0.52 -1.18 0.00 0.00 179.01 178.20 1smg h MET 18 N 0.15 0.09 -0.01 1.92 2.86 -1.74 -3.19 114.93 115.01 1smg h MET 18 Ca 0.04 -0.12 -0.10 0.00 -2.06 0.00 0.00 59.70 57.46 1smg h MET 18 Cb 0.68 0.04 -0.01 0.00 0.06 0.00 0.00 31.60 32.37 1smg h MET 18 CO 0.04 0.96 -0.46 0.82 1.06 0.00 0.00 176.91 179.33 1smg h ILE 19 N 0.04 1.33 -0.81 -1.22 2.04 -1.30 -2.37 117.51 115.23 1smg h ILE 19 Ca -0.03 -1.59 -0.00 0.00 1.00 0.00 0.00 64.86 64.24 1smg h ILE 19 Cb 1.62 1.84 -0.04 0.00 -0.74 0.00 0.00 36.82 39.50 1smg h ILE 19 CO 0.13 0.46 0.50 0.00 0.00 0.00 0.00 178.15 179.24 1smg h ALA 20 N 1.51 1.36 0.06 1.87 0.00 -1.29 -1.28 119.26 121.50 1smg h ALA 20 Ca -0.00 -0.08 -0.24 0.00 0.00 0.00 0.00 54.91 54.59 1smg h ALA 20 Cb 0.82 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 18.28 1smg h ALA 20 CO 0.06 0.56 -1.08 0.93 0.00 0.00 0.00 179.25 179.73 1smg h GLU 21 N 1.11 0.27 -0.11 0.00 5.08 -1.60 -3.20 114.58 116.14 1smg h GLU 21 Ca 0.29 -0.37 -0.05 0.00 -1.00 0.00 0.00 59.36 58.24 1smg h GLU 21 Cb -0.07 0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.29 1smg h GLU 21 CO -0.06 1.12 -0.15 0.74 -1.00 0.00 0.00 179.01 179.67 1smg h PHE 22 N 0.11 0.17 0.00 4.33 -1.00 -0.89 -1.32 116.94 118.35 1smg h PHE 22 Ca -0.09 -0.02 0.00 0.00 2.81 0.00 0.00 57.97 60.67 1smg h PHE 22 Cb 1.77 -0.05 0.00 0.00 3.61 0.00 0.00 35.95 41.28 1smg h PHE 22 CO 0.05 0.31 0.00 -0.22 -1.61 0.00 0.00 178.31 176.84 1smg h LYS 23 N 0.16 0.00 0.00 1.51 3.11 -1.24 -1.56 116.57 118.55 1smg h LYS 23 Ca 0.03 0.00 -0.18 0.00 -2.81 0.00 0.00 60.65 57.69 1smg h LYS 23 Cb 0.36 0.00 -0.03 0.00 -1.00 0.00 0.00 32.23 31.56 1smg h LYS 23 CO 0.02 0.00 -0.87 0.00 -2.81 0.00 0.00 179.45 175.79 1smg h ALA 24 N 2.01 0.55 0.06 5.00 0.00 -1.35 -3.22 119.26 122.30 1smg h ALA 24 Ca 0.00 -0.79 -0.24 0.00 0.00 0.00 0.00 54.91 53.88 1smg h ALA 24 Cb 0.21 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 17.86 1smg h ALA 24 CO 0.00 1.09 -1.06 0.00 0.00 0.00 0.00 179.25 179.27 1smg h ALA 25 N 1.13 0.28 0.74 0.00 0.00 -1.34 -3.20 119.26 116.88 1smg h ALA 25 Ca -0.01 -0.80 -0.03 0.00 0.00 0.00 0.00 54.91 54.07 1smg h ALA 25 Cb 1.55 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.31 1smg h ALA 25 CO 0.11 0.94 -0.47 0.35 0.00 0.00 0.00 179.25 180.17 1smg h PHE 26 N 0.12 -1.27 0.00 0.00 3.57 -1.51 -0.37 116.94 117.48 1smg h PHE 26 Ca -0.09 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.40 1smg h PHE 26 Cb 1.75 0.46 0.00 0.00 2.79 0.00 0.00 35.95 40.94 1smg h PHE 26 CO 0.05 -0.70 0.18 0.38 -2.23 0.00 0.00 178.31 175.99 1smg h ASP 27 N -1.15 0.00 -0.00 0.41 3.04 -1.67 -0.62 116.42 116.43 1smg h ASP 27 Ca -0.10 0.00 -0.13 0.00 -3.24 0.00 0.00 57.03 53.56 1smg h ASP 27 Cb 0.93 0.00 0.01 0.00 -1.04 0.00 0.00 39.33 39.23 1smg h ASP 27 CO 0.09 0.00 -0.51 -0.03 -2.04 0.00 0.00 179.24 176.75 1smg h MET 28 N 0.00 0.35 -0.00 4.15 4.05 -1.08 -3.10 114.93 119.30 1smg h MET 28 Ca 0.00 -0.37 0.00 0.00 -0.28 0.00 0.00 59.70 59.05 1smg h MET 28 Cb 0.37 0.11 0.00 0.00 -0.80 0.00 0.00 31.60 31.27 1smg h MET 28 CO 0.00 1.06 -0.00 1.19 0.23 0.00 0.00 176.91 179.39 1smg n PHE 29 N -4.29 0.00 -2.87 1.39 3.72 -0.30 -4.51 117.46 110.60 1smg n PHE 29 Ca -0.10 0.00 -0.44 0.00 -0.05 0.00 0.00 57.45 56.86 1smg n PHE 29 Cb 0.63 -0.01 -0.01 0.00 -0.94 0.00 0.00 39.48 39.15 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 -2.01 6.82 0.09 4.37 1.01 -0.83 -4.65 116.67 121.47 1smg s ASP 30 Ca 0.48 -2.41 -0.17 0.00 0.71 0.00 0.00 52.55 51.15 1smg s ASP 30 Cb 0.22 -2.43 -0.07 0.00 1.01 0.00 0.00 42.92 41.65 1smg s ASP 30 CO 0.37 -0.99 1.52 0.00 0.21 0.00 0.00 175.17 176.28 1smg h ALA 31 N 8.13 0.39 -0.13 5.23 0.00 -1.85 -2.31 119.26 128.71 1smg h ALA 31 Ca 0.25 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1smg h ALA 31 Cb 0.95 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.63 1smg h ALA 31 CO 1.22 0.17 0.00 -0.25 0.00 0.00 0.00 179.25 180.39 1smg n ASP 32 N -4.55 0.76 -3.21 0.00 8.00 -1.26 -4.86 116.55 111.43 1smg n ASP 32 Ca -0.03 -1.92 -0.17 0.00 0.71 0.00 0.00 54.79 53.38 1smg n ASP 32 Cb 0.28 -0.09 -0.02 0.00 -0.02 0.00 0.00 41.12 41.27 1smg n ASP 32 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1smg n GLY 33 N 0.77 -0.47 0.13 0.44 0.00 -0.87 -4.75 105.19 100.43 1smg n GLY 33 Ca 0.07 0.04 0.05 0.00 0.00 0.00 0.00 46.02 46.18 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 -0.45 0.00 0.00 -0.02 0.00 -1.89 -3.47 103.07 97.23 1smg h GLY 34 Ca -0.28 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.05 1smg h GLY 34 CO 0.38 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.53 1smg n GLY 35 N 1.25 1.36 3.63 4.60 0.00 -1.26 -5.09 105.19 109.68 1smg n GLY 35 Ca -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 45.96 1smg n GLY 35 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1smg s ASP 36 N -2.00 -1.03 0.16 1.61 1.11 -1.26 -4.45 116.67 110.81 1smg s ASP 36 Ca 0.00 1.53 0.05 0.00 0.18 0.00 0.00 52.55 54.31 1smg s ASP 36 Cb 0.00 1.85 -0.04 0.00 1.07 0.00 0.00 42.92 45.80 1smg s ASP 36 CO 0.00 -0.23 0.13 -0.51 1.18 0.00 0.00 175.17 175.74 1smg s ILE 37 N 2.30 4.46 0.58 0.77 -1.16 -1.08 -4.86 121.20 122.21 1smg s ILE 37 Ca -0.08 -1.09 -0.15 0.00 -0.51 0.00 0.00 60.65 58.82 1smg s ILE 37 Cb -0.09 -3.28 -0.05 0.00 0.61 0.00 0.00 42.46 39.66 1smg s ILE 37 CO -0.19 -0.11 1.03 -0.94 -2.81 0.00 0.00 174.94 171.92 1smg s SER 38 N -3.10 6.07 0.36 4.50 1.04 -1.26 -1.67 113.70 119.64 1smg s SER 38 Ca 0.31 1.66 0.27 0.00 0.48 0.00 0.00 55.95 58.67 1smg s SER 38 Cb -0.10 -2.51 1.19 0.00 0.10 0.00 0.00 66.02 64.69 1smg s SER 38 CO 0.23 -0.97 1.81 0.71 0.98 0.00 0.00 173.24 176.00 1smg h THR 39 N 0.37 0.00 0.00 2.02 1.35 -1.94 -2.33 112.91 112.39 1smg h THR 39 Ca -0.46 -0.26 -0.03 0.00 -0.55 0.00 0.00 66.41 65.12 1smg h THR 39 Cb 1.20 1.04 -0.00 0.00 -1.73 0.00 0.00 68.15 68.66 1smg h THR 39 CO 0.59 0.00 -0.12 0.11 -0.25 0.00 0.00 175.52 175.85 1smg h LYS 40 N 0.00 0.00 0.00 4.72 1.79 -1.98 -1.22 116.57 119.88 1smg h LYS 40 Ca 0.00 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 1smg h LYS 40 Cb 0.33 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.98 1smg h LYS 40 CO 0.00 0.12 -0.85 0.00 -1.08 0.00 0.00 179.45 177.64 1smg h ALA 41 N 1.88 0.54 -1.10 3.86 0.00 -1.80 -3.35 119.26 119.30 1smg h ALA 41 Ca -0.00 0.00 0.32 0.00 0.00 0.00 0.00 54.91 55.23 1smg h ALA 41 Cb 0.22 0.00 -0.12 0.00 0.00 0.00 0.00 17.79 17.89 1smg h ALA 41 CO 0.02 0.00 0.69 -0.07 0.00 0.00 0.00 179.25 179.88 1smg h LEU 42 N 0.00 0.43 -0.41 0.00 -0.00 -1.22 0.32 115.31 114.44 1smg h LEU 42 Ca 0.00 0.12 0.07 0.00 -0.00 0.00 0.00 57.88 58.08 1smg h LEU 42 Cb 0.91 0.07 -0.07 0.00 -0.00 0.00 0.00 40.66 41.58 1smg h LEU 42 CO 0.00 -0.02 0.00 1.23 -0.00 0.00 0.00 178.44 179.65 1smg h GLY 43 N 0.32 0.41 1.45 0.83 0.00 -1.69 -0.36 103.07 104.02 1smg h GLY 43 Ca 0.68 0.05 -0.11 0.00 0.00 0.00 0.00 47.33 47.96 1smg h GLY 43 CO -0.41 -0.10 -0.23 -0.84 0.00 0.00 0.00 176.54 174.96 1smg h THR 44 N 0.11 1.27 -0.63 4.70 2.02 -0.67 -2.55 112.91 117.16 1smg h THR 44 Ca 0.20 -1.30 0.06 0.00 0.77 0.00 0.00 66.41 66.14 1smg h THR 44 Cb 0.29 1.27 -0.04 0.00 -1.74 0.00 0.00 68.15 67.93 1smg h THR 44 CO -0.33 0.43 0.42 0.58 0.37 0.00 0.00 175.52 176.98 1smg h VAL 45 N 0.56 1.01 0.38 3.16 2.07 -0.23 0.13 116.25 123.33 1smg h VAL 45 Ca 0.08 -0.21 -0.02 0.00 0.82 0.00 0.00 66.70 67.37 1smg h VAL 45 Cb 0.70 0.33 0.00 0.00 -1.52 0.00 0.00 31.29 30.80 1smg h VAL 45 CO 0.05 0.11 -0.18 0.24 0.02 0.00 0.00 177.57 177.81 1smg h MET 46 N 0.63 -0.50 0.00 1.57 2.86 -0.78 -2.82 114.93 115.89 1smg h MET 46 Ca 0.27 0.03 0.00 0.00 -2.06 0.00 0.00 59.70 57.94 1smg h MET 46 Cb 0.27 0.11 0.00 0.00 0.06 0.00 0.00 31.60 32.04 1smg h MET 46 CO -0.08 -0.33 0.10 0.00 1.06 0.00 0.00 176.91 177.65 1smg h ARG 47 N -0.73 0.00 -0.24 1.72 3.08 -1.31 0.06 114.38 116.96 1smg h ARG 47 Ca -0.05 0.00 -0.18 0.00 0.07 0.00 0.00 59.98 59.82 1smg h ARG 47 Cb 0.40 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.44 1smg h ARG 47 CO 0.09 0.00 -0.55 0.52 -1.07 0.00 0.00 179.97 178.95 1smg h MET 48 N 0.00 0.73 0.00 0.04 2.86 -0.50 -3.33 114.93 114.73 1smg h MET 48 Ca 0.00 -0.47 -0.12 0.00 -2.06 0.00 0.00 59.70 57.06 1smg h MET 48 Cb 0.19 0.06 -0.02 0.00 0.06 0.00 0.00 31.60 31.89 1smg h MET 48 CO 0.00 1.09 -0.69 -0.07 1.06 0.00 0.00 176.91 178.30 1smg h LEU 49 N 0.56 0.00 0.00 1.22 3.38 -0.81 -3.49 115.31 116.18 1smg h LEU 49 Ca 0.01 -0.56 0.00 0.00 0.09 0.00 0.00 57.88 57.42 1smg h LEU 49 Cb 1.13 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.88 1smg h LEU 49 CO 0.11 1.18 0.00 0.61 0.09 0.00 0.00 178.44 180.43 1smg n GLY 50 N 1.54 0.31 3.75 0.83 0.00 -0.69 -5.14 105.19 105.79 1smg n GLY 50 Ca -0.20 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.43 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 1.81 -2.93 1.61 6.02 -1.14 -4.83 117.38 117.93 1smg n GLN 51 Ca 0.00 0.66 -0.13 0.00 -0.01 0.00 0.00 57.00 57.52 1smg n GLN 51 Cb 0.00 -2.59 0.03 0.00 1.02 0.00 0.00 30.24 28.70 1smg n GLN 51 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.06 174.34 1smg n ASN 52 N -0.82 -1.22 -2.08 1.08 2.85 -1.26 -2.38 115.26 111.44 1smg n ASN 52 Ca 0.09 -3.29 0.00 0.00 -0.11 0.00 0.00 54.58 51.28 1smg n ASN 52 Cb 0.44 0.84 0.00 0.00 1.24 0.00 0.00 39.78 42.30 1smg n ASN 52 CO 0.00 0.00 0.00 -0.81 -2.11 0.00 0.00 177.26 174.34 1smg n PRO 53 N 0.75 -0.14 -3.53 1.20 -0.04 -1.26 -5.05 135.00 126.94 1smg n PRO 53 Ca 0.14 0.00 -0.35 0.00 -0.04 0.00 0.00 63.50 63.25 1smg n PRO 53 Cb 0.65 0.00 -0.05 0.00 -0.04 0.00 0.00 33.50 34.06 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 -0.99 5.04 0.62 0.52 -4.23 -1.26 -4.94 115.64 110.40 1smg s THR 54 Ca 0.00 0.52 0.30 0.00 -1.18 0.00 0.00 61.69 61.32 1smg s THR 54 Cb 0.00 -3.66 0.35 0.00 1.34 0.00 0.00 72.50 70.53 1smg s THR 54 CO 0.00 0.26 1.98 0.50 -0.54 0.00 0.00 174.62 176.82 1smg h LYS 55 N 3.61 0.00 0.05 3.99 3.64 -1.99 -2.60 116.57 123.28 1smg h LYS 55 Ca -0.49 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 58.89 1smg h LYS 55 Cb 1.19 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.01 1smg h LYS 55 CO 0.67 0.00 -0.02 0.93 -2.27 0.00 0.00 179.45 178.75 1smg h GLU 56 N 0.00 -0.06 -0.60 1.90 5.08 -2.01 -1.43 114.58 117.46 1smg h GLU 56 Ca 0.10 0.00 0.17 0.00 -1.00 0.00 0.00 59.36 58.64 1smg h GLU 56 Cb 0.77 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 30.01 1smg h GLU 56 CO -0.00 -0.04 0.55 0.93 -1.00 0.00 0.00 179.01 179.45 1smg h GLU 57 N -0.07 0.00 -0.43 2.33 3.07 -1.90 0.20 114.58 117.77 1smg h GLU 57 Ca -0.01 0.00 -0.13 0.00 -0.50 0.00 0.00 59.36 58.73 1smg h GLU 57 Cb 0.05 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 27.95 1smg h GLU 57 CO 0.01 0.00 -0.23 1.25 -1.40 0.00 0.00 179.01 178.64 1smg h LEU 58 N 0.00 0.95 -0.23 1.33 5.85 -1.22 -1.98 115.31 120.00 1smg h LEU 58 Ca 0.28 -0.41 0.00 0.00 0.84 0.00 0.00 57.88 58.59 1smg h LEU 58 Cb 1.38 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 42.14 1smg h LEU 58 CO -0.00 1.15 0.15 0.44 -0.34 0.00 0.00 178.44 179.83 1smg h ASP 59 N 0.74 0.27 0.24 1.25 3.32 0.51 -1.47 116.42 121.29 1smg h ASP 59 Ca 0.09 -0.03 -0.06 0.00 0.02 0.00 0.00 57.03 57.05 1smg h ASP 59 Cb 0.80 -0.07 -0.01 0.00 0.22 0.00 0.00 39.33 40.27 1smg h ASP 59 CO 0.07 0.23 -0.26 0.00 -1.72 0.00 0.00 179.24 177.56 1smg h ALA 60 N 1.06 1.54 -0.32 3.45 0.00 -1.47 -2.77 119.26 120.76 1smg h ALA 60 Ca 0.08 -0.24 -0.13 0.00 0.00 0.00 0.00 54.91 54.62 1smg h ALA 60 Cb -0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1smg h ALA 60 CO -0.02 0.34 -0.30 0.82 0.00 0.00 0.00 179.25 180.10 1smg h ILE 61 N 0.03 1.29 -0.90 0.00 2.04 -0.71 -2.98 117.51 116.27 1smg h ILE 61 Ca 0.00 -1.46 0.20 0.00 1.00 0.00 0.00 64.86 64.60 1smg h ILE 61 Cb 0.47 1.51 -0.07 0.00 -0.74 0.00 0.00 36.82 38.00 1smg h ILE 61 CO 0.03 0.47 0.59 0.40 0.00 0.00 0.00 178.15 179.65 1smg h ILE 62 N 0.53 0.70 -0.52 -0.67 2.04 -0.99 0.31 117.51 118.91 1smg h ILE 62 Ca 0.05 -0.16 -0.11 0.00 1.00 0.00 0.00 64.86 65.65 1smg h ILE 62 Cb 0.87 0.20 -0.02 0.00 -0.74 0.00 0.00 36.82 37.13 1smg h ILE 62 CO 0.07 0.08 -0.11 -0.33 0.00 0.00 0.00 178.15 177.87 1smg h GLU 63 N 0.46 0.98 0.00 2.37 5.08 -1.54 -2.15 114.58 119.78 1smg h GLU 63 Ca 0.47 -0.37 -0.02 0.00 -1.00 0.00 0.00 59.36 58.45 1smg h GLU 63 Cb 1.10 -0.06 -0.00 0.00 0.50 0.00 0.00 28.75 30.28 1smg h GLU 63 CO -0.19 1.04 -0.08 1.05 -1.00 0.00 0.00 179.01 179.83 1smg h GLU 64 N 0.85 0.00 0.19 2.33 4.11 -1.01 -3.21 114.58 117.84 1smg h GLU 64 Ca 0.13 0.00 -0.30 0.00 0.07 0.00 0.00 59.36 59.26 1smg h GLU 64 Cb 0.67 0.00 0.02 0.00 0.50 0.00 0.00 28.75 29.94 1smg h GLU 64 CO 0.05 0.08 -1.35 0.28 0.07 0.00 0.00 179.01 178.14 1smg h VAL 65 N 0.00 1.40 -1.57 -1.06 2.07 -0.89 -3.34 116.25 112.85 1smg h VAL 65 Ca -0.00 -2.89 -0.76 0.00 0.82 0.00 0.00 66.70 63.87 1smg h VAL 65 Cb 0.88 2.99 -0.17 0.00 -1.52 0.00 0.00 31.29 33.47 1smg h VAL 65 CO 0.01 0.85 1.93 0.47 0.02 0.00 0.00 177.57 180.85 1smg n ASP 66 N -3.62 7.06 0.25 0.57 8.00 -0.83 -4.68 116.55 123.29 1smg n ASP 66 Ca -0.12 -3.25 0.11 0.00 0.71 0.00 0.00 54.79 52.23 1smg n ASP 66 Cb 1.06 -1.35 0.62 0.00 -0.02 0.00 0.00 41.12 41.43 1smg n ASP 66 CO 0.00 0.00 0.00 -0.33 -0.39 0.00 0.00 177.20 176.48 1smg h GLU 67 N 4.89 0.00 0.00 -1.24 4.39 -1.72 -1.58 114.58 119.32 1smg h GLU 67 Ca 0.55 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.25 1smg h GLU 67 Cb 0.42 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.07 1smg h GLU 67 CO 1.45 0.17 -0.13 -0.40 -1.16 0.00 0.00 179.01 178.94 1smg n ASP 68 N -3.59 0.36 -2.84 1.42 5.68 -1.26 -4.91 116.55 111.41 1smg n ASP 68 Ca -0.01 0.38 -0.21 0.00 -0.50 0.00 0.00 54.79 54.45 1smg n ASP 68 Cb 0.31 -0.42 0.03 0.00 -1.14 0.00 0.00 41.12 39.90 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 1.43 -0.47 0.12 6.12 0.00 -0.59 -4.87 105.19 106.93 1smg n GLY 69 Ca 0.06 0.08 0.00 0.00 0.00 0.00 0.00 46.02 46.16 1smg n GLY 69 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1smg h SER 70 N -1.23 0.00 0.00 1.61 0.02 -1.91 -3.47 113.55 108.57 1smg h SER 70 Ca -0.51 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.44 1smg h SER 70 Cb 1.35 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.89 1smg h SER 70 CO 0.55 0.62 0.00 0.61 -1.14 0.00 0.00 176.83 177.47 1smg n GLY 71 N 1.23 0.91 3.29 -3.77 0.00 -1.26 -5.06 105.19 100.52 1smg n GLY 71 Ca 0.01 -0.03 -0.11 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 0.07 -0.11 2.61 -4.23 -1.26 -4.77 115.64 105.96 1smg s THR 72 Ca 0.00 -0.61 -0.03 0.00 -1.18 0.00 0.00 61.69 59.87 1smg s THR 72 Cb 0.00 -1.05 -0.03 0.00 1.34 0.00 0.00 72.50 72.76 1smg s THR 72 CO 0.00 -0.34 0.00 -0.63 -0.54 0.00 0.00 174.62 173.12 1smg s ILE 73 N -3.02 4.30 0.43 2.99 -1.09 -0.67 -4.91 121.20 119.22 1smg s ILE 73 Ca -0.02 -0.24 0.08 0.00 -2.23 0.00 0.00 60.65 58.24 1smg s ILE 73 Cb 0.01 -2.84 -0.01 0.00 -1.58 0.00 0.00 42.46 38.04 1smg s ILE 73 CO -0.06 0.57 0.43 -0.62 -1.23 0.00 0.00 174.94 174.02 1smg s ASP 74 N -0.51 5.11 0.39 3.58 2.15 -1.26 -2.63 116.67 123.49 1smg s ASP 74 Ca 0.09 -0.74 0.13 0.00 0.43 0.00 0.00 52.55 52.46 1smg s ASP 74 Cb -0.12 -0.47 0.94 0.00 -0.30 0.00 0.00 42.92 42.98 1smg s ASP 74 CO 0.02 -0.74 1.86 0.15 -0.17 0.00 0.00 175.17 176.30 1smg h PHE 75 N 0.91 0.69 0.00 -5.34 3.57 -2.00 0.21 116.94 114.97 1smg h PHE 75 Ca -0.40 0.02 -0.12 0.00 3.53 0.00 0.00 57.97 61.00 1smg h PHE 75 Cb 1.27 -0.21 -0.02 0.00 2.79 0.00 0.00 35.95 39.78 1smg h PHE 75 CO 0.53 0.22 -0.57 1.05 -2.23 0.00 0.00 178.31 177.31 1smg h GLU 76 N 0.55 0.00 0.00 1.11 4.11 -1.97 -2.92 114.58 115.47 1smg h GLU 76 Ca 0.45 0.00 -0.02 0.00 0.07 0.00 0.00 59.36 59.87 1smg h GLU 76 Cb 0.92 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.16 1smg h GLU 76 CO -0.20 0.57 -0.43 0.93 0.07 0.00 0.00 179.01 179.96 1smg h GLU 77 N 0.00 0.00 -0.22 1.06 5.08 -1.05 -3.31 114.58 116.15 1smg h GLU 77 Ca -0.01 0.00 -0.05 0.00 -1.00 0.00 0.00 59.36 58.30 1smg h GLU 77 Cb 1.03 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.27 1smg h GLU 77 CO 0.07 0.06 -0.08 0.35 -1.00 0.00 0.00 179.01 178.41 1smg h PHE 78 N 0.00 0.50 -0.06 4.33 3.04 -0.78 -2.16 116.94 121.81 1smg h PHE 78 Ca -0.01 -0.12 0.02 0.00 3.98 0.00 0.00 57.97 61.84 1smg h PHE 78 Cb 1.06 -0.12 -0.00 0.00 2.56 0.00 0.00 35.95 39.45 1smg h PHE 78 CO 0.00 0.70 0.19 -0.07 -2.02 0.00 0.00 178.31 177.10 1smg h LEU 79 N 0.15 0.00 -0.05 0.59 3.38 -1.63 -1.01 115.31 116.74 1smg h LEU 79 Ca 0.05 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.01 1smg h LEU 79 Cb 0.56 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.30 1smg h LEU 79 CO 0.03 0.00 0.00 0.58 0.09 0.00 0.00 178.44 179.14 1smg h VAL 80 N 0.00 1.24 -0.44 1.22 2.07 -1.50 -2.29 116.25 116.55 1smg h VAL 80 Ca 0.03 -0.74 0.03 0.00 0.82 0.00 0.00 66.70 66.84 1smg h VAL 80 Cb 0.40 1.64 -0.02 0.00 -1.52 0.00 0.00 31.29 31.78 1smg h VAL 80 CO -0.00 0.20 0.29 0.24 0.02 0.00 0.00 177.57 178.33 1smg h MET 81 N -0.19 0.45 0.00 1.57 2.86 -1.20 0.74 114.93 119.15 1smg h MET 81 Ca 0.02 -0.03 0.00 0.00 -2.06 0.00 0.00 59.70 57.63 1smg h MET 81 Cb 0.32 -0.10 0.00 0.00 0.06 0.00 0.00 31.60 31.88 1smg h MET 81 CO 0.00 0.30 0.00 -1.33 1.06 0.00 0.00 176.91 176.94 1smg n MET 82 N -4.48 0.00 0.28 1.72 2.00 -1.03 -2.99 117.12 112.63 1smg n MET 82 Ca 0.05 0.26 0.13 0.00 0.00 0.00 0.00 57.70 58.14 1smg n MET 82 Cb 0.16 -1.12 0.70 0.00 0.00 0.00 0.00 33.22 32.96 1smg n MET 82 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 175.97 176.25 1smg h VAL 83 N 0.00 0.00 0.67 2.03 2.07 -1.42 -0.52 116.25 119.08 1smg h VAL 83 Ca 0.00 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.49 1smg h VAL 83 Cb 0.00 0.57 0.00 0.00 -1.52 0.00 0.00 31.29 30.34 1smg h VAL 83 CO 0.00 0.00 -0.36 -0.09 0.02 0.00 0.00 177.57 177.14 1smg h ARG 84 N 0.00 -0.91 -0.00 1.57 9.65 -0.74 0.33 114.38 124.28 1smg h ARG 84 Ca 0.00 0.06 0.00 0.00 -1.10 0.00 0.00 59.98 58.94 1smg h ARG 84 Cb 0.57 0.21 0.00 0.00 -1.39 0.00 0.00 29.97 29.36 1smg h ARG 84 CO 0.00 -0.60 -0.23 1.04 2.80 0.00 0.00 179.97 182.97 1smg n GLN 85 N -4.64 0.12 0.00 0.20 1.13 -0.95 -3.32 117.38 109.91 1smg n GLN 85 Ca -0.12 -0.04 0.12 0.00 -1.94 0.00 0.00 57.00 55.02 1smg n GLN 85 Cb 0.38 -1.50 0.31 0.00 0.11 0.00 0.00 30.24 29.54 1smg n GLN 85 CO 0.00 0.00 0.00 -1.33 -1.44 0.00 0.00 177.06 174.29 1smg n MET 86 N -1.40 0.13 -0.01 -1.09 2.81 -0.24 -4.43 117.12 112.89 1smg n MET 86 Ca 0.08 -0.07 -0.01 0.00 -1.81 0.00 0.00 57.70 55.89 1smg n MET 86 Cb 0.33 -1.50 -0.00 0.00 -0.71 0.00 0.00 33.22 31.34 1smg n MET 86 CO 0.00 0.00 0.00 1.17 1.51 0.00 0.00 175.97 178.65 1smg n LYS 87 N -1.37 0.07 -3.33 0.03 4.81 0.09 -4.93 118.16 113.52 1smg n LYS 87 Ca 0.07 0.13 -0.38 0.00 -0.87 0.00 0.00 58.31 57.26 1smg n LYS 87 Cb 0.33 -0.73 -0.06 0.00 0.02 0.00 0.00 35.03 34.59 1smg n LYS 87 CO 0.00 0.00 0.00 -1.21 1.17 0.00 0.00 177.40 177.36 1smg s GLU 88 N -1.23 4.22 -0.14 1.64 2.02 -1.24 -4.96 118.70 119.00 1smg s GLU 88 Ca -0.03 0.53 0.16 0.00 0.02 0.00 0.00 54.97 55.65 1smg s GLU 88 Cb 0.00 -3.34 0.41 0.00 0.10 0.00 0.00 34.13 31.31 1smg s GLU 88 CO 0.05 0.39 1.20 -3.47 0.02 0.00 0.00 175.26 173.44 1smg n ASP 89 N 2.80 1.50 -0.69 -0.19 -0.08 -1.26 -4.72 116.55 113.91 1smg n ASP 89 Ca -0.09 -3.29 0.09 0.00 -1.51 0.00 0.00 54.79 49.99 1smg n ASP 89 Cb 0.52 -0.45 0.07 0.00 2.34 0.00 0.00 41.12 43.59 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32