#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 -3.64 0.00 7.64 -1.26 -5.09 113.62 111.27 1smg n SER 2 Ca 0.00 0.00 -0.03 0.00 1.01 0.00 0.00 58.87 59.85 1smg n SER 2 Cb 0.00 0.00 -0.04 0.00 -1.01 0.00 0.00 64.21 63.16 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 0.11 0.61 1.43 0.00 -1.26 -5.15 119.30 115.04 1smg s MET 3 Ca 0.00 0.02 -0.18 0.00 0.00 0.00 0.00 55.69 55.53 1smg s MET 3 Cb 0.00 0.05 -0.03 0.00 0.00 0.00 0.00 34.83 34.85 1smg s MET 3 CO 0.00 -0.03 1.17 0.95 0.00 0.00 0.00 175.02 177.10 1smg s THR 4 N -1.10 2.85 0.18 3.16 -4.23 -1.26 -4.89 115.64 110.35 1smg s THR 4 Ca 0.08 0.49 0.33 0.00 -1.18 0.00 0.00 61.69 61.41 1smg s THR 4 Cb -0.01 -3.13 0.37 0.00 1.34 0.00 0.00 72.50 71.07 1smg s THR 4 CO -0.07 -0.15 2.01 0.44 -0.54 0.00 0.00 174.62 176.31 1smg h ASP 5 N 0.68 0.00 -0.68 3.99 5.19 -2.01 -2.89 116.42 120.70 1smg h ASP 5 Ca -0.49 0.00 -0.00 0.00 -0.62 0.00 0.00 57.03 55.91 1smg h ASP 5 Cb 1.28 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 40.76 1smg h ASP 5 CO 0.55 0.04 0.41 1.56 -3.12 0.00 0.00 179.24 178.67 1smg h GLN 6 N 0.00 0.93 0.00 3.56 1.08 -2.01 -1.51 115.11 117.16 1smg h GLN 6 Ca -0.00 -0.09 0.00 0.00 -1.45 0.00 0.00 58.65 57.11 1smg h GLN 6 Cb 0.48 -0.19 0.00 0.00 -0.05 0.00 0.00 27.48 27.72 1smg h GLN 6 CO 0.00 0.67 0.00 1.96 -0.95 0.00 0.00 178.83 180.51 1smg h GLN 7 N 0.93 0.00 -0.21 1.46 4.20 -1.87 -2.55 115.11 117.08 1smg h GLN 7 Ca 0.25 0.00 -0.16 0.00 0.06 0.00 0.00 58.65 58.80 1smg h GLN 7 Cb -0.02 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.75 1smg h GLN 7 CO -0.05 0.00 -0.53 0.00 -0.67 0.00 0.00 178.83 177.59 1smg h ALA 8 N 2.06 0.69 0.00 3.87 0.00 -1.22 -2.74 119.26 121.92 1smg h ALA 8 Ca 0.00 -0.50 -0.18 0.00 0.00 0.00 0.00 54.91 54.22 1smg h ALA 8 Cb 0.84 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.51 1smg h ALA 8 CO 0.00 0.68 -1.17 1.49 0.00 0.00 0.00 179.25 180.26 1smg h GLU 9 N 0.46 0.00 0.63 0.00 4.57 -1.40 -2.88 114.58 115.95 1smg h GLU 9 Ca 0.01 0.00 -0.03 0.00 -1.18 0.00 0.00 59.36 58.16 1smg h GLU 9 Cb 1.07 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 29.67 1smg h GLU 9 CO 0.10 0.51 -0.30 0.00 -1.18 0.00 0.00 179.01 178.14 1smg h ALA 10 N 1.28 -0.84 0.00 2.92 0.00 -1.40 -1.89 119.26 119.34 1smg h ALA 10 Ca -0.12 -0.21 -0.04 0.00 0.00 0.00 0.00 54.91 54.55 1smg h ALA 10 Cb 1.65 0.32 -0.01 0.00 0.00 0.00 0.00 17.79 19.76 1smg h ALA 10 CO 0.07 -0.86 -0.17 0.00 0.00 0.00 0.00 179.25 178.30 1smg h ARG 11 N -1.07 0.00 -0.27 0.00 3.08 -1.65 -1.72 114.38 112.76 1smg h ARG 11 Ca -0.09 0.00 -0.11 0.00 0.07 0.00 0.00 59.98 59.86 1smg h ARG 11 Cb 0.69 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.73 1smg h ARG 11 CO 0.14 0.17 -0.29 0.00 -1.07 0.00 0.00 179.97 178.92 1smg h ALA 12 N 1.83 1.00 0.04 0.04 0.00 -1.32 -3.09 119.26 117.75 1smg h ALA 12 Ca -0.00 -0.38 -0.28 0.00 0.00 0.00 0.00 54.91 54.25 1smg h ALA 12 Cb 0.57 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.20 1smg h ALA 12 CO 0.02 0.59 -1.51 0.35 0.00 0.00 0.00 179.25 178.71 1smg h PHE 13 N 0.47 0.14 -3.28 0.00 3.04 -0.99 -3.45 116.94 112.88 1smg h PHE 13 Ca 0.06 -0.11 -0.58 0.00 3.98 0.00 0.00 57.97 61.32 1smg h PHE 13 Cb 0.74 -0.01 -0.08 0.00 2.56 0.00 0.00 35.95 39.17 1smg h PHE 13 CO 0.03 1.15 -0.18 -0.51 -2.02 0.00 0.00 178.31 176.78 1smg s LEU 14 N -6.53 4.30 0.49 0.59 1.43 -0.68 -5.07 118.68 113.22 1smg s LEU 14 Ca -0.05 0.79 -0.09 0.00 -1.03 0.00 0.00 54.13 53.75 1smg s LEU 14 Cb 0.08 -2.63 -0.05 0.00 0.03 0.00 0.00 46.19 43.62 1smg s LEU 14 CO 0.83 0.07 0.84 -0.55 0.23 0.00 0.00 176.35 177.77 1smg s SER 15 N 0.33 6.36 0.63 2.29 0.15 -1.26 -4.71 113.70 117.48 1smg s SER 15 Ca 0.24 1.13 0.29 0.00 0.70 0.00 0.00 55.95 58.31 1smg s SER 15 Cb -0.15 -2.33 1.55 0.00 -1.71 0.00 0.00 66.02 63.37 1smg s SER 15 CO 0.10 -0.59 1.91 -0.33 1.20 0.00 0.00 173.24 175.53 1smg h GLU 16 N 0.46 0.00 -0.18 5.44 3.07 -1.98 0.40 114.58 121.79 1smg h GLU 16 Ca -0.46 0.00 -0.06 0.00 -0.50 0.00 0.00 59.36 58.33 1smg h GLU 16 Cb 1.20 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 -0.13 0.93 -1.40 0.00 0.00 179.01 179.04 1smg h GLU 17 N 0.00 0.41 0.14 2.33 4.39 -2.00 -2.05 114.58 117.80 1smg h GLU 17 Ca 0.10 -0.20 -0.01 0.00 0.34 0.00 0.00 59.36 59.60 1smg h GLU 17 Cb 0.89 -0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.54 1smg h GLU 17 CO -0.00 0.74 -0.07 0.52 -1.16 0.00 0.00 179.01 179.04 1smg h MET 18 N 0.08 -0.18 -0.92 2.33 2.86 -1.31 -3.06 114.93 114.73 1smg h MET 18 Ca 0.04 0.01 0.25 0.00 -2.06 0.00 0.00 59.70 57.93 1smg h MET 18 Cb 0.64 0.04 -0.05 0.00 0.06 0.00 0.00 31.60 32.29 1smg h MET 18 CO 0.03 0.27 0.64 0.82 1.06 0.00 0.00 176.91 179.73 1smg h ILE 19 N -0.75 0.58 -0.66 -1.22 2.04 -1.45 0.23 117.51 116.29 1smg h ILE 19 Ca -0.02 -0.06 -0.05 0.00 1.00 0.00 0.00 64.86 65.73 1smg h ILE 19 Cb 0.53 0.40 -0.03 0.00 -0.74 0.00 0.00 36.82 36.98 1smg h ILE 19 CO 0.03 0.03 0.22 0.00 0.00 0.00 0.00 178.15 178.43 1smg h ALA 20 N 1.57 0.86 -0.17 1.87 0.00 -1.27 -2.12 119.26 120.01 1smg h ALA 20 Ca 0.46 -0.20 -0.14 0.00 0.00 0.00 0.00 54.91 55.02 1smg h ALA 20 Cb 1.53 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 19.06 1smg h ALA 20 CO -0.09 0.52 -0.50 0.93 0.00 0.00 0.00 179.25 180.12 1smg h GLU 21 N 0.95 0.45 -0.12 0.00 3.07 -0.52 -2.93 114.58 115.48 1smg h GLU 21 Ca 0.21 -0.26 -0.06 0.00 -0.50 0.00 0.00 59.36 58.75 1smg h GLU 21 Cb 0.28 0.02 -0.01 0.00 -0.84 0.00 0.00 28.75 28.20 1smg h GLU 21 CO -0.01 0.85 -0.22 0.74 -1.40 0.00 0.00 179.01 178.97 1smg h PHE 22 N 0.36 0.22 0.00 4.33 0.04 -1.02 -1.82 116.94 119.05 1smg h PHE 22 Ca 0.02 -0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.75 1smg h PHE 22 Cb 1.00 -0.06 0.00 0.00 2.20 0.00 0.00 35.95 39.09 1smg h PHE 22 CO 0.03 0.42 0.05 -0.22 -0.60 0.00 0.00 178.31 177.99 1smg h LYS 23 N 0.19 0.00 0.20 1.51 1.63 -1.19 -0.72 116.57 118.18 1smg h LYS 23 Ca 0.03 0.00 -0.33 0.00 -0.85 0.00 0.00 60.65 59.50 1smg h LYS 23 Cb 0.50 0.00 0.02 0.00 -0.60 0.00 0.00 32.23 32.15 1smg h LYS 23 CO 0.03 0.00 -1.54 0.00 -3.45 0.00 0.00 179.45 174.49 1smg h ALA 24 N 1.86 0.03 -0.00 5.00 0.00 -1.45 -3.23 119.26 121.47 1smg h ALA 24 Ca 0.00 -0.99 -0.20 0.00 0.00 0.00 0.00 54.91 53.72 1smg h ALA 24 Cb 0.11 0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1smg h ALA 24 CO 0.00 0.90 -0.89 0.00 0.00 0.00 0.00 179.25 179.26 1smg h ALA 25 N 0.25 0.49 0.87 0.00 0.00 -1.26 -3.12 119.26 116.49 1smg h ALA 25 Ca -0.27 -0.71 -0.04 0.00 0.00 0.00 0.00 54.91 53.89 1smg h ALA 25 Cb 2.10 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.84 1smg h ALA 25 CO 0.22 0.88 -0.46 0.35 0.00 0.00 0.00 179.25 180.24 1smg h PHE 26 N 0.15 -1.20 0.00 0.00 3.04 -1.45 -1.16 116.94 116.32 1smg h PHE 26 Ca -0.05 -0.02 0.00 0.00 3.98 0.00 0.00 57.97 61.88 1smg h PHE 26 Cb 1.51 0.41 0.00 0.00 2.56 0.00 0.00 35.95 40.43 1smg h PHE 26 CO 0.04 -0.72 0.14 -0.44 -2.02 0.00 0.00 178.31 175.32 1smg h ASP 27 N -1.22 0.00 0.14 0.41 5.19 -1.66 0.11 116.42 119.40 1smg h ASP 27 Ca -0.12 0.00 -0.20 0.00 -0.62 0.00 0.00 57.03 56.09 1smg h ASP 27 Cb 0.95 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.46 1smg h ASP 27 CO 0.17 0.00 -0.78 -0.03 -3.12 0.00 0.00 179.24 175.48 1smg h MET 28 N 0.00 0.53 -0.69 3.56 4.05 -1.15 -3.10 114.93 118.12 1smg h MET 28 Ca 0.00 -0.45 0.00 0.00 -0.28 0.00 0.00 59.70 58.97 1smg h MET 28 Cb 0.29 0.10 0.00 0.00 -0.80 0.00 0.00 31.60 31.19 1smg h MET 28 CO 0.00 1.08 0.00 1.19 0.23 0.00 0.00 176.91 179.41 1smg n PHE 29 N -3.86 1.20 -1.44 1.39 3.72 -0.02 -4.56 117.46 113.89 1smg n PHE 29 Ca -0.06 -0.53 -0.26 0.00 -0.05 0.00 0.00 57.45 56.55 1smg n PHE 29 Cb 0.74 -0.11 -0.07 0.00 -0.94 0.00 0.00 39.48 39.09 1smg n PHE 29 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 176.76 176.31 1smg n ASP 30 N 1.38 6.51 0.04 4.37 5.75 -0.92 -4.44 116.55 129.23 1smg n ASP 30 Ca 0.25 -3.01 0.05 0.00 -0.01 0.00 0.00 54.79 52.07 1smg n ASP 30 Cb 0.73 -1.30 0.25 0.00 -1.03 0.00 0.00 41.12 39.77 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 1.45 1.33 -0.06 2.12 0.00 -1.26 -2.04 120.51 122.04 1smg n ALA 31 Ca 0.51 0.02 -0.15 0.00 0.00 0.00 0.00 53.44 53.81 1smg n ALA 31 Cb 0.58 -1.17 -0.04 0.00 0.00 0.00 0.00 19.45 18.81 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 0.95 0.00 0.00 5.19 -1.80 -3.47 116.42 117.30 1smg h ASP 32 Ca 0.00 -0.53 0.00 0.00 -0.62 0.00 0.00 57.03 55.88 1smg h ASP 32 Cb 0.14 -0.28 0.00 0.00 0.18 0.00 0.00 39.33 39.37 1smg h ASP 32 CO 0.00 1.33 0.00 0.61 -3.12 0.00 0.00 179.24 178.06 1smg n GLY 33 N 0.42 2.35 0.02 2.75 0.00 -0.87 -4.82 105.19 105.04 1smg n GLY 33 Ca -0.05 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.11 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 -1.51 0.00 -0.02 0.00 -1.26 -4.89 105.19 95.52 1smg n GLY 34 Ca 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 45.90 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 1.46 1.45 3.37 -0.02 0.00 -1.26 -5.11 105.19 105.08 1smg n GLY 35 Ca 0.06 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.97 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 -2.00 -0.41 0.37 1.61 -4.77 -1.26 -4.77 116.67 105.45 1smg s ASP 36 Ca 0.00 -0.07 0.08 0.00 -3.30 0.00 0.00 52.55 49.26 1smg s ASP 36 Cb 0.00 0.52 -0.07 0.00 -1.09 0.00 0.00 42.92 42.28 1smg s ASP 36 CO 0.00 -0.85 -0.02 -0.51 0.70 0.00 0.00 175.17 174.48 1smg s ILE 37 N -3.40 2.21 0.15 2.11 2.07 -0.66 -4.36 121.20 119.32 1smg s ILE 37 Ca -0.00 -2.06 -0.12 0.00 -1.41 0.00 0.00 60.65 57.06 1smg s ILE 37 Cb 0.00 -2.82 -0.07 0.00 0.13 0.00 0.00 42.46 39.70 1smg s ILE 37 CO -0.09 -0.11 0.51 -0.44 -1.91 0.00 0.00 174.94 172.90 1smg s SER 38 N -3.68 6.72 0.39 4.50 0.01 -1.26 -1.71 113.70 118.66 1smg s SER 38 Ca 0.34 0.96 0.28 0.00 1.31 0.00 0.00 55.95 58.85 1smg s SER 38 Cb 0.05 -2.24 1.22 0.00 0.21 0.00 0.00 66.02 65.26 1smg s SER 38 CO 0.18 0.07 1.84 0.71 0.41 0.00 0.00 173.24 176.45 1smg h THR 39 N 2.58 0.00 0.00 1.44 1.35 -1.87 -1.68 112.91 114.73 1smg h THR 39 Ca -0.48 -0.29 0.00 0.00 -0.55 0.00 0.00 66.41 65.09 1smg h THR 39 Cb 1.19 1.10 0.00 0.00 -1.73 0.00 0.00 68.15 68.71 1smg h THR 39 CO 0.67 0.00 0.00 2.29 -0.25 0.00 0.00 175.52 178.23 1smg n LYS 40 N -2.57 0.11 -0.04 4.72 -0.00 -1.26 -2.62 118.16 116.49 1smg n LYS 40 Ca 0.01 0.18 0.12 0.00 -0.00 0.00 0.00 58.31 58.62 1smg n LYS 40 Cb 0.23 -1.65 0.46 0.00 -0.00 0.00 0.00 35.03 34.07 1smg n LYS 40 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1smg n ALA 41 N -1.63 2.55 0.18 0.58 0.00 -0.63 -4.18 120.51 117.39 1smg n ALA 41 Ca 0.05 -0.46 -0.14 0.00 0.00 0.00 0.00 53.44 52.88 1smg n ALA 41 Cb 0.31 -1.14 -0.08 0.00 0.00 0.00 0.00 19.45 18.54 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 2.09 -0.36 -1.33 0.00 -0.00 -1.65 -2.10 115.31 111.95 1smg h LEU 42 Ca 0.00 -0.08 0.40 0.00 -0.00 0.00 0.00 57.88 58.20 1smg h LEU 42 Cb 0.45 0.09 -0.13 0.00 -0.00 0.00 0.00 40.66 41.07 1smg h LEU 42 CO 0.00 -0.14 0.77 1.23 -0.00 0.00 0.00 178.44 180.31 1smg h GLY 43 N -0.57 1.45 0.42 0.83 0.00 -1.82 0.36 103.07 103.74 1smg h GLY 43 Ca -0.04 -0.14 -0.03 0.00 0.00 0.00 0.00 47.33 47.12 1smg h GLY 43 CO 0.07 -0.41 -0.10 -0.84 0.00 0.00 0.00 176.54 175.26 1smg h THR 44 N 0.14 1.51 0.15 4.70 2.02 -1.71 -3.07 112.91 116.65 1smg h THR 44 Ca 0.79 -1.65 0.01 0.00 0.77 0.00 0.00 66.41 66.32 1smg h THR 44 Cb 2.32 2.56 -0.04 0.00 -1.74 0.00 0.00 68.15 71.25 1smg h THR 44 CO -0.45 0.44 -0.48 0.58 0.37 0.00 0.00 175.52 175.98 1smg h VAL 45 N -0.53 0.00 -1.21 3.16 2.07 0.33 0.99 116.25 121.06 1smg h VAL 45 Ca -0.01 0.00 0.35 0.00 0.82 0.00 0.00 66.70 67.86 1smg h VAL 45 Cb 0.78 0.00 -0.06 0.00 -1.52 0.00 0.00 31.29 30.48 1smg h VAL 45 CO 0.02 0.00 0.85 0.24 0.02 0.00 0.00 177.57 178.70 1smg h MET 46 N -0.71 0.08 -0.24 1.57 2.86 -1.38 0.45 114.93 117.55 1smg h MET 46 Ca -0.01 -0.00 -0.17 0.00 -2.06 0.00 0.00 59.70 57.45 1smg h MET 46 Cb 0.70 -0.02 0.00 0.00 0.06 0.00 0.00 31.60 32.35 1smg h MET 46 CO -0.24 0.05 -0.51 0.00 1.06 0.00 0.00 176.91 177.27 1smg h ARG 47 N 0.08 0.78 0.29 1.72 2.47 -0.75 -2.17 114.38 116.80 1smg h ARG 47 Ca 0.61 -0.51 -0.01 0.00 -1.26 0.00 0.00 59.98 58.80 1smg h ARG 47 Cb 2.22 0.07 0.00 0.00 -1.65 0.00 0.00 29.97 30.61 1smg h ARG 47 CO -0.09 1.14 -0.14 0.52 0.56 0.00 0.00 179.97 181.96 1smg h MET 48 N 0.52 -0.38 -0.43 0.04 2.86 0.10 -3.33 114.93 114.31 1smg h MET 48 Ca 0.00 0.03 0.05 0.00 -2.06 0.00 0.00 59.70 57.72 1smg h MET 48 Cb 1.12 0.09 -0.07 0.00 0.06 0.00 0.00 31.60 32.80 1smg h MET 48 CO 0.11 -0.25 -0.47 -0.07 1.06 0.00 0.00 176.91 177.29 1smg h LEU 49 N -0.74 -1.61 0.00 1.22 3.38 -1.31 -3.46 115.31 112.79 1smg h LEU 49 Ca -0.04 0.22 0.00 0.00 0.09 0.00 0.00 57.88 58.15 1smg h LEU 49 Cb 0.30 0.67 0.00 0.00 0.09 0.00 0.00 40.66 41.72 1smg h LEU 49 CO 0.07 -0.31 0.00 0.61 0.09 0.00 0.00 178.44 178.90 1smg n GLY 50 N -1.29 1.50 3.28 0.83 0.00 -0.87 -5.10 105.19 103.53 1smg n GLY 50 Ca -0.02 -0.12 -0.34 0.00 0.00 0.00 0.00 46.02 45.54 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 -0.63 -2.95 1.61 6.02 -0.88 -4.84 117.38 115.71 1smg n GLN 51 Ca 0.00 -0.16 -0.14 0.00 -0.01 0.00 0.00 57.00 56.69 1smg n GLN 51 Cb 0.00 -1.62 0.01 0.00 1.02 0.00 0.00 30.24 29.65 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 -0.36 -1.30 -4.81 1.08 2.85 -1.26 -3.96 115.26 107.49 1smg n ASN 52 Ca 0.03 -3.16 -0.33 0.00 -0.11 0.00 0.00 54.58 51.01 1smg n ASN 52 Cb 0.58 0.74 -0.05 0.00 1.24 0.00 0.00 39.78 42.30 1smg n ASN 52 CO 0.00 0.00 0.00 -2.16 -2.11 0.00 0.00 177.26 172.99 1smg s PRO 53 N -0.43 3.96 0.55 1.20 0.04 -1.26 -5.03 135.00 134.02 1smg s PRO 53 Ca 0.32 1.21 -0.18 0.00 0.04 0.00 0.00 61.00 62.40 1smg s PRO 53 Cb 0.24 -2.13 -0.06 0.00 0.04 0.00 0.00 34.50 32.60 1smg s PRO 53 CO -0.14 -0.28 1.06 0.95 0.04 0.00 0.00 177.00 178.63 1smg s THR 54 N -2.15 3.73 0.26 1.26 -4.23 -1.26 -4.86 115.64 108.38 1smg s THR 54 Ca 0.64 0.94 -0.02 0.00 -1.18 0.00 0.00 61.69 62.07 1smg s THR 54 Cb -0.13 -3.39 0.23 0.00 1.34 0.00 0.00 72.50 70.55 1smg s THR 54 CO 0.19 -0.37 1.75 0.07 -0.54 0.00 0.00 174.62 175.72 1smg h LYS 55 N 0.92 0.54 0.17 3.99 5.09 -1.99 -0.94 116.57 124.35 1smg h LYS 55 Ca -0.48 -0.03 -0.01 0.00 0.09 0.00 0.00 60.65 60.22 1smg h LYS 55 Cb 1.22 -0.12 0.00 0.00 0.10 0.00 0.00 32.23 33.43 1smg h LYS 55 CO 0.58 0.36 -0.08 0.93 -2.09 0.00 0.00 179.45 179.14 1smg h GLU 56 N 0.56 -0.22 -1.28 0.07 5.08 -2.00 -1.64 114.58 115.14 1smg h GLU 56 Ca 0.45 0.01 0.37 0.00 -1.00 0.00 0.00 59.36 59.19 1smg h GLU 56 Cb 0.65 0.05 -0.05 0.00 0.50 0.00 0.00 28.75 29.90 1smg h GLU 56 CO -0.38 -0.15 1.07 1.49 -1.00 0.00 0.00 179.01 180.05 1smg h GLU 57 N -0.23 0.00 -0.05 2.33 4.81 -1.89 0.45 114.58 120.01 1smg h GLU 57 Ca -0.02 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.18 1smg h GLU 57 Cb 0.17 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.55 1smg h GLU 57 CO 0.04 0.00 -0.07 1.25 -0.73 0.00 0.00 179.01 179.50 1smg h LEU 58 N 0.00 0.15 -0.25 1.64 5.85 -0.56 -1.90 115.31 120.24 1smg h LEU 58 Ca 0.61 -0.53 0.00 0.00 0.84 0.00 0.00 57.88 58.81 1smg h LEU 58 Cb 2.75 -0.04 -0.01 0.00 0.37 0.00 0.00 40.66 43.73 1smg h LEU 58 CO -0.01 0.65 0.16 -0.78 -0.34 0.00 0.00 178.44 178.12 1smg h ASP 59 N -0.35 0.28 0.21 1.25 1.82 0.81 -1.01 116.42 119.44 1smg h ASP 59 Ca 0.01 -0.01 -0.02 0.00 -0.39 0.00 0.00 57.03 56.62 1smg h ASP 59 Cb 0.61 -0.07 -0.00 0.00 0.68 0.00 0.00 39.33 40.55 1smg h ASP 59 CO 0.02 0.21 -0.08 0.00 -1.61 0.00 0.00 179.24 177.78 1smg h ALA 60 N 1.09 1.40 -0.06 -0.78 0.00 -1.44 -2.48 119.26 116.99 1smg h ALA 60 Ca 0.09 -0.07 -0.07 0.00 0.00 0.00 0.00 54.91 54.86 1smg h ALA 60 Cb -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1smg h ALA 60 CO -0.02 0.09 -0.25 0.82 0.00 0.00 0.00 179.25 179.90 1smg h ILE 61 N 0.00 1.45 0.00 0.00 2.04 -0.37 -2.91 117.51 117.72 1smg h ILE 61 Ca -0.00 -1.68 0.00 0.00 1.00 0.00 0.00 64.86 64.18 1smg h ILE 61 Cb 0.20 2.38 0.00 0.00 -0.74 0.00 0.00 36.82 38.66 1smg h ILE 61 CO 0.01 0.47 0.00 -0.38 0.00 0.00 0.00 178.15 178.25 1smg n ILE 62 N -4.50 1.05 -0.14 -0.67 5.41 -0.66 -2.03 119.36 117.81 1smg n ILE 62 Ca -0.08 0.61 -0.11 0.00 1.00 0.00 0.00 62.75 64.17 1smg n ILE 62 Cb 0.46 -1.59 -0.02 0.00 -0.71 0.00 0.00 39.64 37.78 1smg n ILE 62 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 176.55 176.47 1smg h GLU 63 N 0.00 0.77 0.00 0.38 4.22 -1.29 -1.88 114.58 116.78 1smg h GLU 63 Ca 0.00 -0.29 0.00 0.00 0.08 0.00 0.00 59.36 59.15 1smg h GLU 63 Cb 0.08 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.29 1smg h GLU 63 CO 0.00 0.90 -1.05 0.39 -2.18 0.00 0.00 179.01 177.07 1smg n GLU 64 N -4.34 0.58 0.03 1.92 -0.58 -0.86 -4.10 120.64 113.27 1smg n GLU 64 Ca -0.01 0.10 -0.19 0.00 -0.42 0.00 0.00 57.16 56.63 1smg n GLU 64 Cb 0.35 -1.79 -0.11 0.00 -0.57 0.00 0.00 31.44 29.33 1smg n GLU 64 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1smg h VAL 65 N 0.00 1.34 -0.70 2.62 2.07 -1.38 -3.33 116.25 116.87 1smg h VAL 65 Ca 0.00 -2.18 -0.72 0.00 0.82 0.00 0.00 66.70 64.62 1smg h VAL 65 Cb 0.98 2.48 -0.08 0.00 -1.52 0.00 0.00 31.29 33.15 1smg h VAL 65 CO 0.00 0.66 2.81 0.47 0.02 0.00 0.00 177.57 181.53 1smg n ASP 66 N -4.01 6.61 0.00 0.57 8.00 -0.71 -4.65 116.55 122.35 1smg n ASP 66 Ca -0.11 -2.93 0.06 0.00 0.71 0.00 0.00 54.79 52.51 1smg n ASP 66 Cb 0.80 -1.50 0.28 0.00 -0.02 0.00 0.00 41.12 40.67 1smg n ASP 66 CO 0.00 0.00 0.00 -1.84 -0.39 0.00 0.00 177.20 174.97 1smg n GLU 67 N 3.61 0.12 0.00 -1.24 0.28 -1.25 -1.55 120.64 120.61 1smg n GLU 67 Ca 0.58 0.21 0.11 0.00 -0.16 0.00 0.00 57.16 57.90 1smg n GLU 67 Cb 0.30 -1.50 -0.07 0.00 1.43 0.00 0.00 31.44 31.60 1smg n GLU 67 CO 0.00 0.00 0.00 -0.25 -0.16 0.00 0.00 177.13 176.72 1smg n ASP 68 N -1.35 0.73 -0.03 -1.84 8.00 -1.26 -4.94 116.55 115.86 1smg n ASP 68 Ca 0.05 -0.64 -0.00 0.00 0.71 0.00 0.00 54.79 54.90 1smg n ASP 68 Cb 0.10 1.06 -0.00 0.00 -0.02 0.00 0.00 41.12 42.26 1smg n ASP 68 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1smg n GLY 69 N 1.44 0.35 0.22 0.44 0.00 -0.60 -4.84 105.19 102.20 1smg n GLY 69 Ca 0.02 -0.03 0.16 0.00 0.00 0.00 0.00 46.02 46.17 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 0.00 -0.45 1.61 4.64 -1.92 -3.45 113.55 113.97 1smg h SER 70 Ca -0.01 0.00 -0.19 0.00 -0.47 0.00 0.00 61.79 61.12 1smg h SER 70 Cb 0.37 0.00 -0.07 0.00 -0.31 0.00 0.00 62.40 62.39 1smg h SER 70 CO 0.01 0.00 -0.17 0.61 -0.87 0.00 0.00 176.83 176.41 1smg n GLY 71 N -0.39 1.08 3.14 -0.77 0.00 -1.26 -4.99 105.19 102.00 1smg n GLY 71 Ca 0.00 -0.61 -0.09 0.00 0.00 0.00 0.00 46.02 45.31 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 -2.35 0.24 -0.02 2.61 -4.23 -1.26 -4.06 115.64 106.58 1smg s THR 72 Ca 0.00 -1.89 0.07 0.00 -1.18 0.00 0.00 61.69 58.69 1smg s THR 72 Cb 0.00 -1.88 -0.02 0.00 1.34 0.00 0.00 72.50 71.94 1smg s THR 72 CO 0.00 -0.65 -0.25 -0.63 -0.54 0.00 0.00 174.62 172.56 1smg s ILE 73 N -3.94 2.18 0.43 2.99 -1.09 -0.70 -4.80 121.20 116.28 1smg s ILE 73 Ca 0.18 -1.06 0.06 0.00 -2.23 0.00 0.00 60.65 57.60 1smg s ILE 73 Cb 0.07 -1.76 -0.06 0.00 -1.58 0.00 0.00 42.46 39.13 1smg s ILE 73 CO -0.02 0.58 0.01 -0.62 -1.23 0.00 0.00 174.94 173.66 1smg s ASP 74 N -0.63 3.94 0.18 3.58 2.15 -1.26 -1.65 116.67 122.97 1smg s ASP 74 Ca 0.10 -1.44 -0.14 0.00 0.43 0.00 0.00 52.55 51.50 1smg s ASP 74 Cb -0.10 -0.17 0.16 0.00 -0.30 0.00 0.00 42.92 42.51 1smg s ASP 74 CO -0.01 -0.55 1.70 0.15 -0.17 0.00 0.00 175.17 176.29 1smg h PHE 75 N 1.67 0.06 0.27 -5.34 3.57 -1.99 0.33 116.94 115.51 1smg h PHE 75 Ca -0.44 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.09 1smg h PHE 75 Cb 1.26 0.04 -0.02 0.00 2.79 0.00 0.00 35.95 40.02 1smg h PHE 75 CO 0.93 -0.05 -0.30 0.93 -2.23 0.00 0.00 178.31 177.59 1smg h GLU 76 N 0.17 -0.59 0.00 1.11 5.08 -1.99 0.38 114.58 118.74 1smg h GLU 76 Ca 0.23 0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.63 1smg h GLU 76 Cb 0.32 0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.71 1smg h GLU 76 CO -0.34 -0.39 0.00 0.39 -1.00 0.00 0.00 179.01 177.67 1smg n GLU 77 N -5.41 0.15 0.26 2.33 1.02 -0.89 -2.99 120.64 115.11 1smg n GLU 77 Ca -0.09 0.52 -0.11 0.00 -0.02 0.00 0.00 57.16 57.46 1smg n GLU 77 Cb 0.32 -1.87 -0.05 0.00 -0.02 0.00 0.00 31.44 29.81 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 -0.65 -1.15 -0.32 3.04 0.19 -1.89 116.94 116.16 1smg h PHE 78 Ca 0.00 -0.02 0.33 0.00 3.98 0.00 0.00 57.97 62.27 1smg h PHE 78 Cb 0.18 0.22 -0.05 0.00 2.56 0.00 0.00 35.95 38.86 1smg h PHE 78 CO 0.00 -0.41 0.90 -0.07 -2.02 0.00 0.00 178.31 176.71 1smg h LEU 79 N -1.00 0.00 0.28 0.59 3.38 -1.40 -1.00 115.31 116.16 1smg h LEU 79 Ca -0.07 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.88 1smg h LEU 79 Cb 0.54 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.29 1smg h LEU 79 CO 0.12 0.00 -0.13 0.58 0.09 0.00 0.00 178.44 179.09 1smg h VAL 80 N 0.00 0.00 -0.75 1.22 2.07 -1.54 -2.01 116.25 115.24 1smg h VAL 80 Ca 0.54 -0.28 0.22 0.00 0.82 0.00 0.00 66.70 68.00 1smg h VAL 80 Cb 2.33 0.00 -0.03 0.00 -1.52 0.00 0.00 31.29 32.07 1smg h VAL 80 CO -0.01 0.00 0.70 -0.03 0.02 0.00 0.00 177.57 178.25 1smg h MET 81 N -0.66 0.00 0.28 1.57 1.85 -0.41 0.32 114.93 117.88 1smg h MET 81 Ca -0.04 0.00 -0.01 0.00 -0.61 0.00 0.00 59.70 59.04 1smg h MET 81 Cb 0.29 0.00 0.00 0.00 0.43 0.00 0.00 31.60 32.32 1smg h MET 81 CO 0.06 0.00 -0.13 1.98 -0.40 0.00 0.00 176.91 178.42 1smg h MET 82 N 0.00 -0.36 0.00 0.39 -1.53 -1.16 -3.11 114.93 109.16 1smg h MET 82 Ca 0.36 0.02 0.00 0.00 -3.44 0.00 0.00 59.70 56.64 1smg h MET 82 Cb 1.75 0.08 0.00 0.00 -0.55 0.00 0.00 31.60 32.88 1smg h MET 82 CO -0.00 -0.07 0.00 0.28 0.14 0.00 0.00 176.91 177.26 1smg n VAL 83 N -5.03 0.20 0.21 -5.77 0.31 -0.36 -2.10 118.33 105.79 1smg n VAL 83 Ca -0.07 0.05 0.07 0.00 -0.01 0.00 0.00 64.34 64.38 1smg n VAL 83 Cb 0.23 -0.72 0.47 0.00 -0.91 0.00 0.00 33.84 32.92 1smg n VAL 83 CO 0.00 0.00 0.00 -0.09 -1.32 0.00 0.00 176.83 175.42 1smg h ARG 84 N 0.00 0.00 0.00 5.55 2.43 -0.35 -3.32 114.38 118.68 1smg h ARG 84 Ca 0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1smg h ARG 84 Cb 0.10 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.65 1smg h ARG 84 CO 0.00 0.28 0.00 1.04 -1.51 0.00 0.00 179.97 179.78 1smg n GLN 85 N -3.80 -0.14 0.09 0.20 6.02 -1.15 -4.81 117.38 113.80 1smg n GLN 85 Ca -0.01 -0.12 -0.16 0.00 -0.01 0.00 0.00 57.00 56.70 1smg n GLN 85 Cb 0.37 -0.59 -0.10 0.00 1.02 0.00 0.00 30.24 30.95 1smg n GLN 85 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1smg h MET 86 N 0.00 0.39 0.29 -1.09 -0.00 -1.52 -3.36 114.93 109.64 1smg h MET 86 Ca 0.00 -0.53 -0.01 0.00 -0.00 0.00 0.00 59.70 59.16 1smg h MET 86 Cb 0.44 0.18 0.00 0.00 -0.00 0.00 0.00 31.60 32.21 1smg h MET 86 CO 0.00 1.20 -0.17 0.87 -0.00 0.00 0.00 176.91 178.82 1smg h LYS 87 N 0.17 -0.41 0.00 -0.10 1.79 -1.84 -3.36 116.57 112.82 1smg h LYS 87 Ca -0.12 0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.37 1smg h LYS 87 Cb 1.81 0.09 0.00 0.00 -1.58 0.00 0.00 32.23 32.55 1smg h LYS 87 CO 0.19 -0.27 0.00 -1.91 -1.08 0.00 0.00 179.45 176.38 1smg n GLU 88 N -3.27 -0.86 0.00 3.15 4.07 -1.26 -4.09 120.64 118.38 1smg n GLU 88 Ca -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.05 1smg n GLU 88 Cb 0.17 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.55 1smg n GLU 88 CO 0.00 0.00 0.00 -0.25 -0.06 0.00 0.00 177.13 176.82 1smg n ASP 89 N -2.12 0.00 0.00 4.31 8.00 -1.26 -5.03 116.55 120.44 1smg n ASP 89 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 1smg n ASP 89 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81