#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 -3.58 -4.74 0.00 7.64 -1.26 -4.82 113.62 106.86 1smg n SER 2 Ca 0.00 0.00 -0.23 0.00 1.01 0.00 0.00 58.87 59.65 1smg n SER 2 Cb 0.00 0.00 -0.06 0.00 -1.01 0.00 0.00 64.21 63.14 1smg n SER 2 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1smg s MET 3 N 0.00 2.37 0.43 1.43 0.00 -1.26 -5.11 119.30 117.17 1smg s MET 3 Ca 0.00 -1.57 -0.22 0.00 0.00 0.00 0.00 55.69 53.91 1smg s MET 3 Cb 0.00 -2.17 -0.10 0.00 0.00 0.00 0.00 34.83 32.56 1smg s MET 3 CO 0.00 0.08 1.00 0.95 0.00 0.00 0.00 175.02 177.05 1smg s THR 4 N -2.44 4.06 -0.64 3.16 -4.23 -1.26 -4.91 115.64 109.38 1smg s THR 4 Ca 0.38 1.37 0.19 0.00 -1.18 0.00 0.00 61.69 62.45 1smg s THR 4 Cb -0.02 -3.60 0.19 0.00 1.34 0.00 0.00 72.50 70.40 1smg s THR 4 CO 0.23 -0.19 1.58 0.47 -0.54 0.00 0.00 174.62 176.17 1smg n ASP 5 N -0.53 0.42 -0.33 3.99 8.00 -1.26 -2.58 116.55 124.26 1smg n ASP 5 Ca 0.07 0.62 -0.04 0.00 0.71 0.00 0.00 54.79 56.15 1smg n ASP 5 Cb 0.52 -0.70 0.10 0.00 -0.02 0.00 0.00 41.12 41.02 1smg n ASP 5 CO 0.00 0.00 0.00 1.56 -0.39 0.00 0.00 177.20 178.37 1smg h GLN 6 N 0.00 1.24 0.00 -1.24 4.20 -2.00 -1.64 115.11 115.68 1smg h GLN 6 Ca 0.00 -0.15 -0.07 0.00 0.06 0.00 0.00 58.65 58.49 1smg h GLN 6 Cb 0.26 -0.24 -0.01 0.00 0.30 0.00 0.00 27.48 27.79 1smg h GLN 6 CO 0.00 0.91 -0.34 1.96 -0.67 0.00 0.00 178.83 180.69 1smg h GLN 7 N 1.25 0.00 -0.04 1.46 4.20 -1.87 -2.12 115.11 117.99 1smg h GLN 7 Ca 0.31 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 59.01 1smg h GLN 7 Cb 0.03 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 27.81 1smg h GLN 7 CO -0.05 0.34 -0.03 0.00 -0.67 0.00 0.00 178.83 178.42 1smg h ALA 8 N 1.66 0.06 0.00 3.87 0.00 -1.40 -3.01 119.26 120.44 1smg h ALA 8 Ca -0.00 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 54.65 1smg h ALA 8 Cb 1.10 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.88 1smg h ALA 8 CO 0.04 -0.18 0.00 1.49 0.00 0.00 0.00 179.25 180.61 1smg h GLU 9 N -0.35 0.00 0.61 0.00 4.81 -1.42 -3.17 114.58 115.07 1smg h GLU 9 Ca 0.01 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.21 1smg h GLU 9 Cb 0.51 0.00 0.01 0.00 0.63 0.00 0.00 28.75 29.90 1smg h GLU 9 CO 0.01 0.00 -0.29 0.00 -0.73 0.00 0.00 179.01 177.99 1smg h ALA 10 N 2.16 -0.82 -0.15 2.92 0.00 -1.25 -2.85 119.26 119.26 1smg h ALA 10 Ca 0.00 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 54.70 1smg h ALA 10 Cb 0.75 0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.85 1smg h ALA 10 CO 0.00 -0.86 0.07 0.07 0.00 0.00 0.00 179.25 178.53 1smg h ARG 11 N -1.04 0.21 -0.22 0.00 0.11 -1.60 -0.79 114.38 111.05 1smg h ARG 11 Ca -0.08 -0.02 0.06 0.00 0.10 0.00 0.00 59.98 60.04 1smg h ARG 11 Cb 0.68 -0.04 -0.01 0.00 1.11 0.00 0.00 29.97 31.71 1smg h ARG 11 CO 0.14 0.17 0.16 0.00 0.10 0.00 0.00 179.97 180.53 1smg h ALA 12 N 1.87 2.20 0.00 0.08 0.00 -1.48 0.34 119.26 122.28 1smg h ALA 12 Ca 0.06 -0.01 -0.06 0.00 0.00 0.00 0.00 54.91 54.90 1smg h ALA 12 Cb 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 1smg h ALA 12 CO -0.01 -0.27 -1.00 0.35 0.00 0.00 0.00 179.25 178.33 1smg h PHE 13 N 0.00 0.00 -2.52 0.00 3.04 -0.95 -3.46 116.94 113.04 1smg h PHE 13 Ca 0.10 0.00 -0.45 0.00 3.98 0.00 0.00 57.97 61.61 1smg h PHE 13 Cb 0.41 0.00 0.03 0.00 2.56 0.00 0.00 35.95 38.96 1smg h PHE 13 CO 0.00 0.23 -0.09 -0.51 -2.02 0.00 0.00 178.31 175.92 1smg s LEU 14 N -5.67 3.50 0.14 0.59 1.43 0.11 -5.10 118.68 113.68 1smg s LEU 14 Ca -0.00 0.09 0.05 0.00 -1.03 0.00 0.00 54.13 53.24 1smg s LEU 14 Cb 0.09 -2.98 -0.04 0.00 0.03 0.00 0.00 46.19 43.29 1smg s LEU 14 CO 0.78 -0.89 0.09 -0.44 0.23 0.00 0.00 176.35 176.12 1smg s SER 15 N -4.31 5.34 0.32 2.29 0.01 -1.26 -4.88 113.70 111.19 1smg s SER 15 Ca 0.52 -0.16 0.09 0.00 1.31 0.00 0.00 55.95 57.71 1smg s SER 15 Cb -0.10 -1.35 0.87 0.00 0.21 0.00 0.00 66.02 65.65 1smg s SER 15 CO 0.37 0.10 1.72 -0.33 0.41 0.00 0.00 173.24 175.52 1smg h GLU 16 N 2.73 0.53 -0.25 12.44 5.08 -1.99 0.48 114.58 133.60 1smg h GLU 16 Ca -0.47 -0.03 -0.13 0.00 -1.00 0.00 0.00 59.36 57.73 1smg h GLU 16 Cb 1.19 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 30.31 1smg h GLU 16 CO 0.62 0.35 -0.38 0.93 -1.00 0.00 0.00 179.01 179.53 1smg h GLU 17 N 0.55 0.57 -0.29 2.33 4.39 -1.99 -1.48 114.58 118.66 1smg h GLU 17 Ca 0.64 -0.28 -0.05 0.00 0.34 0.00 0.00 59.36 60.00 1smg h GLU 17 Cb 1.22 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.85 1smg h GLU 17 CO -0.49 0.87 -0.05 1.98 -1.16 0.00 0.00 179.01 180.16 1smg h MET 18 N 0.48 0.45 0.00 2.33 4.05 -0.47 -2.18 114.93 119.59 1smg h MET 18 Ca 0.05 -0.10 -0.21 0.00 -0.28 0.00 0.00 59.70 59.15 1smg h MET 18 Cb 0.88 -0.06 -0.03 0.00 -0.80 0.00 0.00 31.60 31.59 1smg h MET 18 CO 0.08 0.52 -1.01 0.82 0.23 0.00 0.00 176.91 177.55 1smg h ILE 19 N 0.43 1.69 0.00 1.77 2.04 -1.01 -3.10 117.51 119.33 1smg h ILE 19 Ca 0.09 -3.40 -0.04 0.00 1.00 0.00 0.00 64.86 62.51 1smg h ILE 19 Cb 0.37 2.83 -0.01 0.00 -0.74 0.00 0.00 36.82 39.27 1smg h ILE 19 CO 0.02 0.96 -0.18 0.00 0.00 0.00 0.00 178.15 178.94 1smg h ALA 20 N 1.01 1.11 0.03 1.87 0.00 -0.76 -1.71 119.26 120.80 1smg h ALA 20 Ca -0.02 -0.17 -0.08 0.00 0.00 0.00 0.00 54.91 54.65 1smg h ALA 20 Cb 1.77 -0.03 0.01 0.00 0.00 0.00 0.00 17.79 19.54 1smg h ALA 20 CO 0.13 0.23 -0.32 1.49 0.00 0.00 0.00 179.25 180.78 1smg h GLU 21 N 0.00 0.16 -0.13 0.00 4.81 -1.37 -3.29 114.58 114.76 1smg h GLU 21 Ca -0.00 -0.22 -0.07 0.00 -0.13 0.00 0.00 59.36 58.94 1smg h GLU 21 Cb 0.59 0.07 -0.01 0.00 0.63 0.00 0.00 28.75 30.03 1smg h GLU 21 CO 0.02 1.02 -0.22 0.74 -0.73 0.00 0.00 179.01 179.84 1smg h PHE 22 N -0.60 0.25 -0.77 0.92 0.04 -1.46 -2.58 116.94 112.75 1smg h PHE 22 Ca -0.05 -0.04 0.09 0.00 2.80 0.00 0.00 57.97 60.77 1smg h PHE 22 Cb 1.16 -0.07 -0.05 0.00 2.20 0.00 0.00 35.95 39.19 1smg h PHE 22 CO 0.21 0.45 0.51 -0.22 -0.60 0.00 0.00 178.31 178.65 1smg h LYS 23 N 0.21 0.69 -0.59 1.51 1.63 -1.38 -0.30 116.57 118.34 1smg h LYS 23 Ca 0.04 -0.04 -0.05 0.00 -0.85 0.00 0.00 60.65 59.75 1smg h LYS 23 Cb 0.52 -0.16 -0.03 0.00 -0.60 0.00 0.00 32.23 31.96 1smg h LYS 23 CO 0.04 0.46 0.18 0.00 -3.45 0.00 0.00 179.45 176.68 1smg h ALA 24 N 1.61 1.21 -0.15 5.00 0.00 -1.53 -2.59 119.26 122.81 1smg h ALA 24 Ca 0.35 -0.19 -0.06 0.00 0.00 0.00 0.00 54.91 55.01 1smg h ALA 24 Cb 0.43 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 1smg h ALA 24 CO -0.13 0.56 -0.16 0.00 0.00 0.00 0.00 179.25 179.52 1smg h ALA 25 N 1.33 0.22 0.21 0.00 0.00 -1.15 -2.85 119.26 117.02 1smg h ALA 25 Ca 0.20 -0.33 -0.00 0.00 0.00 0.00 0.00 54.91 54.77 1smg h ALA 25 Cb 0.25 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 1smg h ALA 25 CO -0.01 0.12 -0.36 0.35 0.00 0.00 0.00 179.25 179.35 1smg h PHE 26 N 0.00 -1.01 -0.11 0.00 3.57 -1.16 0.13 116.94 118.36 1smg h PHE 26 Ca 0.02 0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.57 1smg h PHE 26 Cb 0.70 0.41 -0.00 0.00 2.79 0.00 0.00 35.95 39.85 1smg h PHE 26 CO 0.09 -0.43 0.44 0.22 -2.23 0.00 0.00 178.31 176.39 1smg h ASP 27 N -0.60 0.00 0.20 0.41 1.82 -1.55 0.28 116.42 116.97 1smg h ASP 27 Ca -0.02 0.00 -0.30 0.00 -0.39 0.00 0.00 57.03 56.31 1smg h ASP 27 Cb 0.56 0.00 0.03 0.00 0.68 0.00 0.00 39.33 40.60 1smg h ASP 27 CO -0.12 0.00 -1.28 -0.03 -1.61 0.00 0.00 179.24 176.19 1smg h MET 28 N 0.00 0.58 0.00 0.28 4.05 -0.56 -3.23 114.93 116.05 1smg h MET 28 Ca 0.05 -0.82 0.00 0.00 -0.28 0.00 0.00 59.70 58.65 1smg h MET 28 Cb 0.92 0.28 0.00 0.00 -0.80 0.00 0.00 31.60 32.00 1smg h MET 28 CO -0.00 1.37 -0.01 0.74 0.23 0.00 0.00 176.91 179.25 1smg h PHE 29 N 0.24 0.00 -0.88 1.39 -1.00 0.83 -3.34 116.94 114.18 1smg h PHE 29 Ca -0.20 0.00 -0.72 0.00 2.81 0.00 0.00 57.97 59.86 1smg h PHE 29 Cb 1.96 0.00 -0.09 0.00 3.61 0.00 0.00 35.95 41.43 1smg h PHE 29 CO 0.11 0.00 2.72 -3.47 -1.61 0.00 0.00 178.31 176.06 1smg n ASP 30 N -2.74 8.20 0.23 2.17 2.03 -0.32 -4.55 116.55 121.57 1smg n ASP 30 Ca 0.05 -3.01 0.13 0.00 0.52 0.00 0.00 54.79 52.48 1smg n ASP 30 Cb 0.49 -1.40 0.30 0.00 -0.72 0.00 0.00 41.12 39.78 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1smg h ALA 31 N 4.66 1.00 -0.25 -1.67 0.00 -1.78 -3.18 119.26 118.04 1smg h ALA 31 Ca 0.74 0.00 -0.17 0.00 0.00 0.00 0.00 54.91 55.48 1smg h ALA 31 Cb 0.31 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.09 1smg h ALA 31 CO 1.54 0.00 -0.52 0.22 0.00 0.00 0.00 179.25 180.49 1smg h ASP 32 N 0.00 0.78 0.00 0.00 3.58 -1.93 -3.47 116.42 115.38 1smg h ASP 32 Ca 0.00 -0.41 0.00 0.00 0.42 0.00 0.00 57.03 57.04 1smg h ASP 32 Cb 0.87 -0.22 0.00 0.00 1.72 0.00 0.00 39.33 41.70 1smg h ASP 32 CO 0.00 1.16 0.00 0.61 -2.88 0.00 0.00 179.24 178.13 1smg n GLY 33 N 0.26 0.99 0.05 -0.78 0.00 -1.20 -4.96 105.19 99.54 1smg n GLY 33 Ca -0.03 -0.01 0.12 0.00 0.00 0.00 0.00 46.02 46.10 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 -2.01 -1.12 2.09 -0.02 0.00 -1.26 -4.93 105.19 97.93 1smg n GLY 34 Ca 0.00 -0.36 -0.04 0.00 0.00 0.00 0.00 46.02 45.62 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 1.47 0.39 3.63 -0.02 0.00 -1.26 -5.01 105.19 104.39 1smg n GLY 35 Ca 0.07 -0.79 -0.12 0.00 0.00 0.00 0.00 46.02 45.18 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 -2.88 -0.63 0.39 1.61 -4.77 -1.26 -4.68 116.67 104.45 1smg s ASP 36 Ca 0.00 1.21 0.08 0.00 -3.30 0.00 0.00 52.55 50.54 1smg s ASP 36 Cb 0.00 1.23 -0.02 0.00 -1.09 0.00 0.00 42.92 43.04 1smg s ASP 36 CO 0.00 -0.21 0.35 -0.51 0.70 0.00 0.00 175.17 175.51 1smg s ILE 37 N 0.36 2.94 0.08 2.11 2.07 -0.41 -4.85 121.20 123.51 1smg s ILE 37 Ca 0.01 -1.35 -0.17 0.00 -1.41 0.00 0.00 60.65 57.74 1smg s ILE 37 Cb -0.05 -3.06 -0.07 0.00 0.13 0.00 0.00 42.46 39.42 1smg s ILE 37 CO -0.03 -0.06 0.53 -0.94 -1.91 0.00 0.00 174.94 172.54 1smg s SER 38 N -4.09 6.93 0.62 4.50 1.04 -1.26 -1.72 113.70 119.72 1smg s SER 38 Ca 0.46 1.14 0.35 0.00 0.48 0.00 0.00 55.95 58.37 1smg s SER 38 Cb -0.04 -2.31 2.00 0.00 0.10 0.00 0.00 66.02 65.77 1smg s SER 38 CO 0.28 0.23 2.25 0.71 0.98 0.00 0.00 173.24 177.68 1smg h THR 39 N 3.32 0.29 -0.18 2.02 1.35 -1.89 0.09 112.91 117.92 1smg h THR 39 Ca -0.50 0.00 -0.12 0.00 -0.55 0.00 0.00 66.41 65.24 1smg h THR 39 Cb 1.21 0.94 -0.01 0.00 -1.73 0.00 0.00 68.15 68.56 1smg h THR 39 CO 0.64 0.00 -0.40 0.07 -0.25 0.00 0.00 175.52 175.58 1smg h LYS 40 N 0.00 0.41 -0.00 4.72 5.09 -1.96 -2.21 116.57 122.62 1smg h LYS 40 Ca 0.02 -0.20 0.00 0.00 0.09 0.00 0.00 60.65 60.56 1smg h LYS 40 Cb 0.14 -0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.47 1smg h LYS 40 CO -0.00 0.74 -0.03 0.00 -2.09 0.00 0.00 179.45 178.07 1smg n ALA 41 N -2.49 2.51 -0.28 0.07 0.00 0.00 -3.59 120.51 116.74 1smg n ALA 41 Ca -0.01 -0.15 -0.06 0.00 0.00 0.00 0.00 53.44 53.21 1smg n ALA 41 Cb 0.49 -1.45 0.06 0.00 0.00 0.00 0.00 19.45 18.55 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 0.06 1.04 -1.99 0.00 4.07 -1.19 -1.12 115.31 116.19 1smg h LEU 42 Ca 0.00 -0.16 0.21 0.00 0.08 0.00 0.00 57.88 58.01 1smg h LEU 42 Cb 0.37 -0.27 -0.03 0.00 1.08 0.00 0.00 40.66 41.82 1smg h LEU 42 CO 0.00 0.91 0.54 1.23 -1.08 0.00 0.00 178.44 180.04 1smg h GLY 43 N 1.10 0.00 1.48 0.83 0.00 -1.70 0.42 103.07 105.19 1smg h GLY 43 Ca 0.26 0.00 -0.22 0.00 0.00 0.00 0.00 47.33 47.37 1smg h GLY 43 CO -0.03 0.00 -0.91 -0.84 0.00 0.00 0.00 176.54 174.77 1smg h THR 44 N 0.00 1.37 -0.35 4.70 2.02 -1.44 -3.22 112.91 115.99 1smg h THR 44 Ca 0.34 -2.33 -0.01 0.00 0.77 0.00 0.00 66.41 65.18 1smg h THR 44 Cb 1.41 2.32 -0.02 0.00 -1.74 0.00 0.00 68.15 70.13 1smg h THR 44 CO -0.00 0.70 0.17 0.58 0.37 0.00 0.00 175.52 177.34 1smg h VAL 45 N 0.29 1.16 -0.54 3.16 2.07 0.03 -1.87 116.25 120.55 1smg h VAL 45 Ca -0.08 -0.46 0.11 0.00 0.82 0.00 0.00 66.70 67.09 1smg h VAL 45 Cb 1.53 0.82 -0.09 0.00 -1.52 0.00 0.00 31.29 32.03 1smg h VAL 45 CO 0.16 0.17 -0.04 0.24 0.02 0.00 0.00 177.57 178.12 1smg h MET 46 N 0.43 0.08 -0.70 1.57 2.86 -1.43 0.11 114.93 117.86 1smg h MET 46 Ca 0.12 -0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.72 1smg h MET 46 Cb 0.12 -0.02 -0.03 0.00 0.06 0.00 0.00 31.60 31.73 1smg h MET 46 CO -0.02 0.05 0.31 -0.09 1.06 0.00 0.00 176.91 178.23 1smg h ARG 47 N 0.08 1.00 -0.97 1.72 2.43 -1.32 0.20 114.38 117.53 1smg h ARG 47 Ca 0.27 -0.15 0.04 0.00 -0.81 0.00 0.00 59.98 59.33 1smg h ARG 47 Cb 0.42 -0.18 -0.06 0.00 -0.42 0.00 0.00 29.97 29.73 1smg h ARG 47 CO -0.48 0.79 0.63 0.52 -1.51 0.00 0.00 179.97 179.92 1smg h MET 48 N 0.99 1.18 0.00 0.20 2.86 0.01 -0.20 114.93 119.97 1smg h MET 48 Ca 0.24 -0.07 0.00 0.00 -2.06 0.00 0.00 59.70 57.81 1smg h MET 48 Cb 0.14 -0.27 0.00 0.00 0.06 0.00 0.00 31.60 31.53 1smg h MET 48 CO -0.03 0.78 -0.16 1.28 1.06 0.00 0.00 176.91 179.84 1smg n LEU 49 N -4.48 0.56 0.00 1.22 4.77 -0.62 -4.90 117.00 113.56 1smg n LEU 49 Ca 0.13 0.44 0.00 0.00 -0.03 0.00 0.00 56.01 56.55 1smg n LEU 49 Cb 0.10 -0.33 0.00 0.00 -2.33 0.00 0.00 43.42 40.86 1smg n LEU 49 CO 0.34 -0.08 0.00 0.61 -1.33 0.00 0.00 177.39 176.93 1smg n GLY 50 N 1.38 2.27 3.74 -0.72 0.00 -0.09 -5.06 105.19 106.71 1smg n GLY 50 Ca 0.05 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.66 1smg n GLY 50 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1smg s GLN 51 N -0.66 4.24 -0.49 1.61 0.74 0.56 -4.84 119.66 120.82 1smg s GLN 51 Ca 0.00 2.35 0.07 0.00 0.05 0.00 0.00 55.36 57.84 1smg s GLN 51 Cb 0.00 -3.10 0.25 0.00 1.10 0.00 0.00 33.01 31.27 1smg s GLN 51 CO 0.00 -0.47 0.62 -1.71 -0.55 0.00 0.00 175.29 173.18 1smg n ASN 52 N 2.40 1.63 -4.85 6.67 5.15 -1.26 -2.82 115.26 122.18 1smg n ASN 52 Ca 0.07 -3.00 -0.31 0.00 -0.60 0.00 0.00 54.58 50.74 1smg n ASN 52 Cb 0.40 -0.65 0.02 0.00 -0.53 0.00 0.00 39.78 39.02 1smg n ASN 52 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 1smg s PRO 53 N -1.75 3.39 0.43 1.20 0.04 -1.26 -5.03 135.00 132.02 1smg s PRO 53 Ca 0.37 0.87 -0.23 0.00 0.04 0.00 0.00 61.00 62.06 1smg s PRO 53 Cb 0.17 -2.05 -0.08 0.00 0.04 0.00 0.00 34.50 32.57 1smg s PRO 53 CO -0.07 -0.74 1.07 -0.08 0.04 0.00 0.00 177.00 177.22 1smg s THR 54 N -3.03 3.59 0.56 1.26 -1.32 -1.26 -4.88 115.64 110.56 1smg s THR 54 Ca 0.57 1.16 0.30 0.00 -1.21 0.00 0.00 61.69 62.51 1smg s THR 54 Cb -0.12 -3.57 0.43 0.00 -1.51 0.00 0.00 72.50 67.73 1smg s THR 54 CO 0.51 -0.05 1.88 0.50 -2.21 0.00 0.00 174.62 175.25 1smg h LYS 55 N 2.20 0.00 0.57 7.08 3.11 -2.00 -1.83 116.57 125.70 1smg h LYS 55 Ca -0.49 0.00 -0.03 0.00 -2.81 0.00 0.00 60.65 57.32 1smg h LYS 55 Cb 1.22 0.00 0.01 0.00 -1.00 0.00 0.00 32.23 32.46 1smg h LYS 55 CO 0.61 0.00 -0.27 0.93 -2.81 0.00 0.00 179.45 177.91 1smg h GLU 56 N 0.00 -0.74 -0.87 1.90 5.08 -2.01 -2.67 114.58 115.27 1smg h GLU 56 Ca 0.32 0.05 0.24 0.00 -1.00 0.00 0.00 59.36 58.98 1smg h GLU 56 Cb 1.46 0.17 -0.04 0.00 0.50 0.00 0.00 28.75 30.84 1smg h GLU 56 CO -0.00 -0.49 0.62 0.93 -1.00 0.00 0.00 179.01 179.06 1smg h GLU 57 N -1.01 0.05 -0.28 2.33 4.39 -1.73 0.47 114.58 118.79 1smg h GLU 57 Ca -0.08 -0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.60 1smg h GLU 57 Cb 0.59 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 29.21 1smg h GLU 57 CO 0.13 0.03 0.12 1.25 -1.16 0.00 0.00 179.01 179.39 1smg h LEU 58 N 0.05 0.38 -0.38 1.33 6.46 -1.20 -1.00 115.31 120.95 1smg h LEU 58 Ca 0.42 -0.15 0.02 0.00 -0.12 0.00 0.00 57.88 58.05 1smg h LEU 58 Cb 1.59 -0.10 -0.03 0.00 -0.73 0.00 0.00 40.66 41.39 1smg h LEU 58 CO -0.03 0.42 0.22 0.44 -0.62 0.00 0.00 178.44 178.87 1smg h ASP 59 N 0.32 0.35 0.18 1.25 3.32 -0.56 -0.63 116.42 120.65 1smg h ASP 59 Ca 0.10 0.01 -0.03 0.00 0.02 0.00 0.00 57.03 57.13 1smg h ASP 59 Cb 0.15 -0.07 -0.00 0.00 0.22 0.00 0.00 39.33 39.63 1smg h ASP 59 CO -0.01 0.25 -0.12 0.00 -1.72 0.00 0.00 179.24 177.64 1smg h ALA 60 N 1.17 1.60 -0.11 3.45 0.00 -1.28 -1.76 119.26 122.33 1smg h ALA 60 Ca 0.15 -0.11 -0.04 0.00 0.00 0.00 0.00 54.91 54.91 1smg h ALA 60 Cb 0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.79 1smg h ALA 60 CO -0.08 0.15 -0.09 0.82 0.00 0.00 0.00 179.25 180.05 1smg h ILE 61 N 0.00 1.34 -0.77 0.00 2.04 0.23 -2.51 117.51 117.84 1smg h ILE 61 Ca -0.00 -1.20 -0.04 0.00 1.00 0.00 0.00 64.86 64.61 1smg h ILE 61 Cb 0.24 1.90 -0.03 0.00 -0.74 0.00 0.00 36.82 38.19 1smg h ILE 61 CO 0.02 0.34 0.31 0.40 0.00 0.00 0.00 178.15 179.22 1smg h ILE 62 N -0.13 1.26 0.00 -0.67 2.04 -0.84 0.19 117.51 119.36 1smg h ILE 62 Ca 0.02 -0.80 0.00 0.00 1.00 0.00 0.00 64.86 65.08 1smg h ILE 62 Cb 0.59 0.33 0.00 0.00 -0.74 0.00 0.00 36.82 36.99 1smg h ILE 62 CO 0.02 0.33 0.00 -0.33 0.00 0.00 0.00 178.15 178.17 1smg h GLU 63 N 1.12 0.00 0.00 2.37 5.08 -1.27 -1.59 114.58 120.29 1smg h GLU 63 Ca 0.26 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.62 1smg h GLU 63 Cb 0.20 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.45 1smg h GLU 63 CO -0.02 0.00 -0.78 0.39 -1.00 0.00 0.00 179.01 177.60 1smg n GLU 64 N -2.63 1.97 0.00 2.33 -0.58 -0.48 -4.40 120.64 116.85 1smg n GLU 64 Ca 0.00 -0.01 0.04 0.00 -0.42 0.00 0.00 57.16 56.78 1smg n GLU 64 Cb 0.20 -1.21 -0.12 0.00 -0.57 0.00 0.00 31.44 29.74 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 -1.41 0.65 -2.06 2.62 0.31 0.54 -4.51 118.33 114.48 1smg n VAL 65 Ca 0.02 -0.62 -0.42 0.00 -0.01 0.00 0.00 64.34 63.32 1smg n VAL 65 Cb 0.24 -0.31 -0.00 0.00 -0.91 0.00 0.00 33.84 32.86 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 -2.57 5.92 0.29 4.52 8.00 -0.66 -4.67 116.55 127.39 1smg n ASP 66 Ca -0.10 -3.02 0.19 0.00 0.71 0.00 0.00 54.79 52.56 1smg n ASP 66 Cb 0.74 -1.49 0.84 0.00 -0.02 0.00 0.00 41.12 41.20 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 5.45 0.00 0.00 -1.24 4.39 -1.88 -2.28 114.58 119.01 1smg h GLU 67 Ca 0.54 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.24 1smg h GLU 67 Cb 0.52 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.17 1smg h GLU 67 CO 1.65 0.00 -1.59 -0.40 -1.16 0.00 0.00 179.01 177.51 1smg n ASP 68 N -3.05 0.45 -1.15 1.42 5.68 -1.26 -4.97 116.55 113.67 1smg n ASP 68 Ca -0.00 -0.38 -0.11 0.00 -0.50 0.00 0.00 54.79 53.80 1smg n ASP 68 Cb 0.23 1.60 -0.02 0.00 -1.14 0.00 0.00 41.12 41.79 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 1.37 0.29 0.26 6.12 0.00 -0.86 -4.88 105.19 107.48 1smg n GLY 69 Ca -0.01 -0.45 0.04 0.00 0.00 0.00 0.00 46.02 45.60 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 0.00 0.23 0.00 1.61 4.64 -1.93 -3.46 113.55 114.64 1smg h SER 70 Ca -0.25 -0.03 0.00 0.00 -0.47 0.00 0.00 61.79 61.03 1smg h SER 70 Cb 1.06 -0.06 0.00 0.00 -0.31 0.00 0.00 62.40 63.09 1smg h SER 70 CO 0.32 0.31 0.00 0.61 -0.87 0.00 0.00 176.83 177.20 1smg n GLY 71 N -1.09 0.57 0.86 -0.77 0.00 -1.26 -5.06 105.19 98.44 1smg n GLY 71 Ca -0.00 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 45.97 1smg n GLY 71 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1smg n THR 72 N -1.59 0.00 -4.20 2.61 -2.24 -1.26 -4.66 114.28 102.93 1smg n THR 72 Ca 0.00 -0.63 -0.18 0.00 -2.27 0.00 0.00 64.05 60.98 1smg n THR 72 Cb 0.00 0.32 -0.12 0.00 -2.10 0.00 0.00 70.33 68.43 1smg n THR 72 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 1smg s ILE 73 N -2.38 0.99 0.27 2.28 -1.09 -0.70 -4.85 121.20 115.71 1smg s ILE 73 Ca 0.10 -1.13 0.02 0.00 -2.23 0.00 0.00 60.65 57.41 1smg s ILE 73 Cb 0.00 -0.94 -0.04 0.00 -1.58 0.00 0.00 42.46 39.90 1smg s ILE 73 CO 0.07 -0.17 0.14 1.51 -1.23 0.00 0.00 174.94 175.26 1smg s ASP 74 N -1.47 1.15 0.24 3.58 -4.77 -1.26 -1.28 116.67 112.85 1smg s ASP 74 Ca -0.02 -1.48 -0.06 0.00 -3.30 0.00 0.00 52.55 47.69 1smg s ASP 74 Cb -0.09 0.32 0.42 0.00 -1.09 0.00 0.00 42.92 42.47 1smg s ASP 74 CO 0.02 -0.83 1.70 0.15 0.70 0.00 0.00 175.17 176.90 1smg h PHE 75 N 2.35 0.28 0.33 2.11 3.57 -1.99 0.28 116.94 123.88 1smg h PHE 75 Ca -0.35 0.04 -0.00 0.00 3.53 0.00 0.00 57.97 61.18 1smg h PHE 75 Cb 1.25 -0.02 -0.03 0.00 2.79 0.00 0.00 35.95 39.94 1smg h PHE 75 CO 0.73 -0.05 -0.46 0.93 -2.23 0.00 0.00 178.31 177.24 1smg h GLU 76 N 0.29 -0.79 0.00 1.11 3.07 -1.97 0.11 114.58 116.41 1smg h GLU 76 Ca 0.39 0.05 0.00 0.00 -0.50 0.00 0.00 59.36 59.30 1smg h GLU 76 Cb 0.63 0.18 0.00 0.00 -0.84 0.00 0.00 28.75 28.72 1smg h GLU 76 CO -0.47 -0.52 0.00 0.39 -1.40 0.00 0.00 179.01 177.01 1smg n GLU 77 N -5.14 0.08 0.34 2.33 1.02 -0.83 -2.87 120.64 115.57 1smg n GLU 77 Ca -0.10 0.46 -0.14 0.00 -0.02 0.00 0.00 57.16 57.36 1smg n GLU 77 Cb 0.39 -1.69 -0.07 0.00 -0.02 0.00 0.00 31.44 30.05 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 -0.85 -1.33 -0.32 3.57 0.22 -2.15 116.94 116.09 1smg h PHE 78 Ca 0.00 -0.02 0.39 0.00 3.53 0.00 0.00 57.97 61.87 1smg h PHE 78 Cb 0.13 0.28 -0.09 0.00 2.79 0.00 0.00 35.95 39.06 1smg h PHE 78 CO 0.00 -0.52 0.91 -0.07 -2.23 0.00 0.00 178.31 176.40 1smg h LEU 79 N -1.23 0.18 -0.21 0.59 3.38 -1.35 0.63 115.31 117.31 1smg h LEU 79 Ca -0.09 0.06 -0.09 0.00 0.09 0.00 0.00 57.88 57.85 1smg h LEU 79 Cb 0.71 0.04 -0.00 0.00 0.09 0.00 0.00 40.66 41.50 1smg h LEU 79 CO 0.15 -0.04 -0.23 0.58 0.09 0.00 0.00 178.44 179.00 1smg h VAL 80 N 0.12 1.33 -0.88 1.22 2.07 -1.60 -2.93 116.25 115.58 1smg h VAL 80 Ca 0.72 -1.40 0.14 0.00 0.82 0.00 0.00 66.70 66.98 1smg h VAL 80 Cb 2.44 1.76 -0.07 0.00 -1.52 0.00 0.00 31.29 33.91 1smg h VAL 80 CO -0.21 0.43 0.57 -0.03 0.02 0.00 0.00 177.57 178.35 1smg h MET 81 N 0.20 0.67 0.48 1.57 1.85 0.92 0.32 114.93 120.93 1smg h MET 81 Ca 0.03 -0.04 -0.02 0.00 -0.61 0.00 0.00 59.70 59.06 1smg h MET 81 Cb 0.78 -0.15 0.00 0.00 0.43 0.00 0.00 31.60 32.67 1smg h MET 81 CO 0.06 0.44 -0.23 0.52 -0.40 0.00 0.00 176.91 177.30 1smg h MET 82 N 0.69 -0.62 -0.00 0.39 2.07 -1.33 -2.60 114.93 113.53 1smg h MET 82 Ca 0.44 0.04 0.00 0.00 -2.07 0.00 0.00 59.70 58.11 1smg h MET 82 Cb 0.71 0.14 -0.00 0.00 -1.87 0.00 0.00 31.60 30.58 1smg h MET 82 CO -0.20 -0.32 0.01 0.28 1.07 0.00 0.00 176.91 177.75 1smg h VAL 83 N -0.92 0.03 -0.12 -2.22 2.07 -1.24 -0.88 116.25 112.97 1smg h VAL 83 Ca -0.07 0.00 -0.09 0.00 0.82 0.00 0.00 66.70 67.37 1smg h VAL 83 Cb 0.59 0.99 -0.01 0.00 -1.52 0.00 0.00 31.29 31.34 1smg h VAL 83 CO 0.11 0.00 -0.32 0.03 0.02 0.00 0.00 177.57 177.41 1smg h ARG 84 N 0.00 0.22 0.00 1.57 3.08 -0.55 -0.46 114.38 118.24 1smg h ARG 84 Ca 0.00 -0.09 -0.19 0.00 0.07 0.00 0.00 59.98 59.77 1smg h ARG 84 Cb 0.02 -0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.03 1smg h ARG 84 CO -0.00 0.53 -1.24 0.37 -1.07 0.00 0.00 179.97 178.55 1smg h GLN 85 N 0.20 0.00 -0.37 0.04 4.15 -1.10 -3.29 115.11 114.74 1smg h GLN 85 Ca 0.03 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.45 1smg h GLN 85 Cb 0.67 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.36 1smg h GLN 85 CO 0.05 0.49 0.00 0.00 -1.93 0.00 0.00 178.83 177.44 1smg n MET 86 N -3.06 2.11 -0.33 1.69 0.00 -1.07 -3.89 117.12 112.56 1smg n MET 86 Ca -0.08 -1.69 0.09 0.00 0.00 0.00 0.00 57.70 56.02 1smg n MET 86 Cb 0.89 -1.42 0.26 0.00 0.00 0.00 0.00 33.22 32.95 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 0.89 2.51 -1.37 3.17 4.76 -0.20 -5.04 118.16 122.87 1smg n LYS 87 Ca 0.17 -2.12 0.14 0.00 -2.87 0.00 0.00 58.31 53.64 1smg n LYS 87 Cb 0.44 -1.51 -0.08 0.00 -1.84 0.00 0.00 35.03 32.04 1smg n LYS 87 CO 0.00 0.00 0.00 0.39 -1.37 0.00 0.00 177.40 176.42 1smg n GLU 88 N 1.12 -3.05 -0.48 1.97 1.02 -1.25 -4.81 120.64 115.15 1smg n GLU 88 Ca 0.20 2.49 0.05 0.00 -0.02 0.00 0.00 57.16 59.88 1smg n GLU 88 Cb 0.54 -3.57 0.08 0.00 -0.02 0.00 0.00 31.44 28.46 1smg n GLU 88 CO 0.00 0.00 0.00 -0.25 1.18 0.00 0.00 177.13 178.06 1smg n ASP 89 N -4.10 1.17 0.00 1.62 9.92 -1.26 -5.00 116.55 118.90 1smg n ASP 89 Ca -0.08 -2.61 0.00 0.00 -0.53 0.00 0.00 54.79 51.57 1smg n ASP 89 Cb 0.60 -0.33 0.00 0.00 -0.64 0.00 0.00 41.12 40.75 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33