#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smg s SER 2 N 0.00 5.06 0.00 0.00 0.01 -1.26 -5.10 113.70 112.41 1smg s SER 2 Ca 0.00 0.17 0.00 0.00 1.31 0.00 0.00 55.95 57.43 1smg s SER 2 Cb 0.00 -0.94 0.00 0.00 0.21 0.00 0.00 66.02 65.29 1smg s SER 2 CO 0.00 -1.35 0.00 1.15 0.41 0.00 0.00 173.24 173.45 1smg n MET 3 N -2.59 0.00 -2.10 12.44 3.85 -1.26 -5.10 117.12 122.35 1smg n MET 3 Ca 0.08 0.00 -0.28 0.00 -1.00 0.00 0.00 57.70 56.51 1smg n MET 3 Cb 0.60 0.00 0.12 0.00 -1.05 0.00 0.00 33.22 32.89 1smg n MET 3 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 175.97 176.92 1smg s THR 4 N -0.34 2.10 0.16 3.17 -4.23 -1.26 -4.82 115.64 110.42 1smg s THR 4 Ca 0.00 -0.16 -0.15 0.00 -1.18 0.00 0.00 61.69 60.19 1smg s THR 4 Cb 0.00 -2.93 0.04 0.00 1.34 0.00 0.00 72.50 70.94 1smg s THR 4 CO 0.00 0.00 1.79 0.44 -0.54 0.00 0.00 174.62 176.31 1smg h ASP 5 N -1.07 0.35 -0.56 3.99 5.19 -2.02 -0.05 116.42 122.26 1smg h ASP 5 Ca -0.44 0.01 0.12 0.00 -0.62 0.00 0.00 57.03 56.10 1smg h ASP 5 Cb 1.28 -0.06 -0.03 0.00 0.18 0.00 0.00 39.33 40.70 1smg h ASP 5 CO 0.50 0.25 0.38 0.06 -3.12 0.00 0.00 179.24 177.32 1smg h GLN 6 N 0.46 0.25 0.00 3.56 3.07 -2.00 0.20 115.11 120.66 1smg h GLN 6 Ca 0.18 -0.02 -0.14 0.00 0.09 0.00 0.00 58.65 58.76 1smg h GLN 6 Cb 0.05 -0.06 -0.02 0.00 0.08 0.00 0.00 27.48 27.54 1smg h GLN 6 CO -0.10 0.17 -0.66 1.96 0.09 0.00 0.00 178.83 180.28 1smg h GLN 7 N 0.26 0.00 -0.50 0.06 4.20 -1.42 -2.09 115.11 115.62 1smg h GLN 7 Ca 0.26 0.00 -0.10 0.00 0.06 0.00 0.00 58.65 58.87 1smg h GLN 7 Cb 0.69 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.45 1smg h GLN 7 CO -0.06 0.66 -0.08 0.00 -0.67 0.00 0.00 178.83 178.69 1smg h ALA 8 N 1.34 0.69 0.00 3.87 0.00 0.99 -2.30 119.26 123.84 1smg h ALA 8 Ca -0.01 -0.33 -0.06 0.00 0.00 0.00 0.00 54.91 54.51 1smg h ALA 8 Cb 1.41 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 19.01 1smg h ALA 8 CO 0.09 0.57 -0.46 1.49 0.00 0.00 0.00 179.25 180.93 1smg h GLU 9 N 0.80 0.00 0.52 0.00 4.57 -1.45 -2.76 114.58 116.26 1smg h GLU 9 Ca 0.13 0.00 -0.03 0.00 -1.18 0.00 0.00 59.36 58.29 1smg h GLU 9 Cb 0.63 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 29.22 1smg h GLU 9 CO 0.04 0.25 -0.25 0.00 -1.18 0.00 0.00 179.01 177.87 1smg h ALA 10 N 1.72 -0.70 -0.01 2.92 0.00 -1.14 -1.22 119.26 120.83 1smg h ALA 10 Ca -0.02 -0.18 -0.06 0.00 0.00 0.00 0.00 54.91 54.65 1smg h ALA 10 Cb 1.23 0.27 -0.01 0.00 0.00 0.00 0.00 17.79 19.28 1smg h ALA 10 CO 0.03 -0.69 -0.29 0.00 0.00 0.00 0.00 179.25 178.30 1smg h ARG 11 N -1.10 0.02 -0.11 0.00 3.08 -1.55 -0.78 114.38 113.94 1smg h ARG 11 Ca -0.07 -0.01 -0.10 0.00 0.07 0.00 0.00 59.98 59.88 1smg h ARG 11 Cb 0.59 -0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.63 1smg h ARG 11 CO 0.12 0.31 -0.36 0.00 -1.07 0.00 0.00 179.97 178.97 1smg h ALA 12 N 1.69 1.18 0.00 0.04 0.00 -1.46 -2.64 119.26 118.07 1smg h ALA 12 Ca 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 54.91 54.53 1smg h ALA 12 Cb 0.53 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.23 1smg h ALA 12 CO 0.04 0.55 -0.69 0.35 0.00 0.00 0.00 179.25 179.49 1smg h PHE 13 N 0.19 0.00 -3.33 0.00 3.04 -0.61 -3.45 116.94 112.79 1smg h PHE 13 Ca 0.02 0.00 -0.58 0.00 3.98 0.00 0.00 57.97 61.39 1smg h PHE 13 Cb 0.74 0.00 -0.09 0.00 2.56 0.00 0.00 35.95 39.16 1smg h PHE 13 CO 0.01 0.00 -0.21 -0.51 -2.02 0.00 0.00 178.31 175.58 1smg s LEU 14 N -5.16 4.25 0.26 0.59 1.43 -0.35 -5.05 118.68 114.65 1smg s LEU 14 Ca 0.03 0.67 -0.29 0.00 -1.03 0.00 0.00 54.13 53.51 1smg s LEU 14 Cb 0.10 -2.56 -0.09 0.00 0.03 0.00 0.00 46.19 43.67 1smg s LEU 14 CO 0.74 0.03 1.21 -0.44 0.23 0.00 0.00 176.35 178.13 1smg s SER 15 N 0.60 7.03 0.56 2.29 0.01 -1.26 -4.81 113.70 118.12 1smg s SER 15 Ca 0.22 2.40 0.36 0.00 1.31 0.00 0.00 55.95 60.24 1smg s SER 15 Cb -0.14 -2.63 1.50 0.00 0.21 0.00 0.00 66.02 64.97 1smg s SER 15 CO 0.08 -0.37 1.73 1.05 0.41 0.00 0.00 173.24 176.14 1smg h GLU 16 N 4.30 0.00 -0.22 12.44 -0.00 -1.97 0.40 114.58 129.53 1smg h GLU 16 Ca -0.46 0.00 -0.09 0.00 -0.00 0.00 0.00 59.36 58.81 1smg h GLU 16 Cb 1.22 0.00 -0.00 0.00 -0.00 0.00 0.00 28.75 29.96 1smg h GLU 16 CO 0.70 0.00 -0.20 1.49 -0.00 0.00 0.00 179.01 181.00 1smg h GLU 17 N 0.00 0.53 -0.21 1.06 4.81 -2.00 -2.69 114.58 116.09 1smg h GLU 17 Ca 0.56 -0.27 -0.05 0.00 -0.13 0.00 0.00 59.36 59.46 1smg h GLU 17 Cb 2.38 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 31.77 1smg h GLU 17 CO -0.01 0.85 -0.08 1.98 -0.73 0.00 0.00 179.01 181.03 1smg h MET 18 N 0.22 0.42 0.01 1.92 4.05 -0.59 -2.41 114.93 118.54 1smg h MET 18 Ca 0.04 -0.17 0.03 0.00 -0.28 0.00 0.00 59.70 59.32 1smg h MET 18 Cb 0.75 -0.02 -0.05 0.00 -0.80 0.00 0.00 31.60 31.48 1smg h MET 18 CO 0.05 0.69 -0.35 0.82 0.23 0.00 0.00 176.91 178.35 1smg h ILE 19 N 0.13 0.25 -0.01 1.77 2.04 -1.36 0.21 117.51 120.54 1smg h ILE 19 Ca 0.05 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.91 1smg h ILE 19 Cb 0.55 0.25 -0.00 0.00 -0.74 0.00 0.00 36.82 36.88 1smg h ILE 19 CO 0.03 0.00 0.02 0.00 0.00 0.00 0.00 178.15 178.20 1smg h ALA 20 N 0.15 1.31 -0.13 1.87 0.00 -1.49 -1.82 119.26 119.16 1smg h ALA 20 Ca 0.06 -0.00 -0.10 0.00 0.00 0.00 0.00 54.91 54.87 1smg h ALA 20 Cb 0.59 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.39 1smg h ALA 20 CO -0.28 -0.03 -0.29 0.93 0.00 0.00 0.00 179.25 179.58 1smg h GLU 21 N 0.00 0.43 0.00 0.00 4.39 -0.10 -3.04 114.58 116.26 1smg h GLU 21 Ca 0.01 -0.29 -0.04 0.00 0.34 0.00 0.00 59.36 59.38 1smg h GLU 21 Cb 0.05 0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 28.74 1smg h GLU 21 CO -0.00 0.89 -0.17 0.74 -1.16 0.00 0.00 179.01 179.32 1smg h PHE 22 N 0.02 0.00 -0.41 4.33 0.04 -0.48 -2.95 116.94 117.49 1smg h PHE 22 Ca -0.00 0.00 0.12 0.00 2.80 0.00 0.00 57.97 60.89 1smg h PHE 22 Cb 0.89 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 39.03 1smg h PHE 22 CO 0.10 0.17 0.71 -0.22 -0.60 0.00 0.00 178.31 178.47 1smg h LYS 23 N 0.00 0.00 -0.11 1.51 3.11 -1.29 0.27 116.57 120.07 1smg h LYS 23 Ca -0.00 0.00 -0.10 0.00 -2.81 0.00 0.00 60.65 57.74 1smg h LYS 23 Cb 0.63 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.87 1smg h LYS 23 CO 0.02 0.00 -0.33 0.00 -2.81 0.00 0.00 179.45 176.34 1smg h ALA 24 N 0.97 0.18 0.52 5.00 0.00 -1.69 -1.30 119.26 122.94 1smg h ALA 24 Ca 0.19 -0.43 -0.02 0.00 0.00 0.00 0.00 54.91 54.66 1smg h ALA 24 Cb 1.61 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.37 1smg h ALA 24 CO -0.00 0.23 -0.35 0.00 0.00 0.00 0.00 179.25 179.13 1smg h ALA 25 N 0.49 -0.85 -0.41 0.00 0.00 -0.67 -2.29 119.26 115.52 1smg h ALA 25 Ca -0.01 -0.16 -0.00 0.00 0.00 0.00 0.00 54.91 54.73 1smg h ALA 25 Cb 0.95 0.45 -0.02 0.00 0.00 0.00 0.00 17.79 19.17 1smg h ALA 25 CO 0.07 -1.00 0.24 0.35 0.00 0.00 0.00 179.25 178.91 1smg h PHE 26 N -0.84 0.54 0.00 0.00 3.57 -1.62 -1.37 116.94 117.22 1smg h PHE 26 Ca -0.06 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.45 1smg h PHE 26 Cb 0.69 -0.18 0.00 0.00 2.79 0.00 0.00 35.95 39.26 1smg h PHE 26 CO -0.12 0.37 0.16 0.22 -2.23 0.00 0.00 178.31 176.70 1smg h ASP 27 N 0.57 0.00 0.01 0.41 1.82 -0.63 -1.27 116.42 117.32 1smg h ASP 27 Ca 0.15 0.00 -0.00 0.00 -0.39 0.00 0.00 57.03 56.79 1smg h ASP 27 Cb -0.01 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.00 1smg h ASP 27 CO -0.03 0.00 -0.00 -0.03 -1.61 0.00 0.00 179.24 177.57 1smg h MET 28 N 0.00 -0.01 0.00 0.28 4.05 -1.16 -3.25 114.93 114.84 1smg h MET 28 Ca 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.42 1smg h MET 28 Cb 0.31 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.11 1smg h MET 28 CO 0.00 0.82 0.00 0.74 0.23 0.00 0.00 176.91 178.70 1smg h PHE 29 N -0.90 0.00 -0.27 1.39 0.04 -1.54 -3.04 116.94 112.62 1smg h PHE 29 Ca -0.00 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.77 1smg h PHE 29 Cb 0.84 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.99 1smg h PHE 29 CO 0.22 0.00 0.00 -0.40 -0.60 0.00 0.00 178.31 177.53 1smg n ASP 30 N -2.90 1.68 0.00 2.17 5.75 -0.54 -3.82 116.55 118.89 1smg n ASP 30 Ca 0.04 -2.06 0.13 0.00 -0.01 0.00 0.00 54.79 52.90 1smg n ASP 30 Cb 0.49 -0.25 0.80 0.00 -1.03 0.00 0.00 41.12 41.13 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 0.29 2.57 0.60 2.12 0.00 -1.15 -3.23 120.51 121.71 1smg n ALA 31 Ca 0.09 -0.17 0.08 0.00 0.00 0.00 0.00 53.44 53.45 1smg n ALA 31 Cb 0.29 -1.44 0.37 0.00 0.00 0.00 0.00 19.45 18.67 1smg n ALA 31 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1smg n ASP 32 N -0.96 0.00 0.00 0.00 8.00 -1.25 -4.86 116.55 117.48 1smg n ASP 32 Ca 0.20 0.45 0.00 0.00 0.71 0.00 0.00 54.79 56.15 1smg n ASP 32 Cb 0.09 -0.48 0.00 0.00 -0.02 0.00 0.00 41.12 40.72 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 0.22 2.92 0.26 0.44 0.00 -1.20 -4.83 105.19 103.00 1smg n GLY 33 Ca 0.04 -0.72 -0.04 0.00 0.00 0.00 0.00 46.02 45.30 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 0.00 0.94 0.00 -0.02 0.00 -1.89 -3.47 103.07 98.64 1smg h GLY 34 Ca 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 47.33 47.01 1smg h GLY 34 CO 0.00 0.29 0.00 0.61 0.00 0.00 0.00 176.54 177.44 1smg n GLY 35 N -1.28 0.88 3.81 4.60 0.00 -1.26 -5.11 105.19 106.83 1smg n GLY 35 Ca 0.06 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.02 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 -1.75 -0.25 0.22 1.61 -4.77 -1.26 -4.75 116.67 105.72 1smg s ASP 36 Ca 0.00 -0.52 0.01 0.00 -3.30 0.00 0.00 52.55 48.74 1smg s ASP 36 Cb 0.00 0.65 -0.05 0.00 -1.09 0.00 0.00 42.92 42.43 1smg s ASP 36 CO 0.00 -1.20 0.08 -0.51 0.70 0.00 0.00 175.17 174.24 1smg s ILE 37 N -3.72 0.47 0.08 2.11 2.07 -0.64 -4.11 121.20 117.46 1smg s ILE 37 Ca 0.11 -1.99 -0.05 0.00 -1.41 0.00 0.00 60.65 57.31 1smg s ILE 37 Cb -0.04 -2.46 -0.05 0.00 0.13 0.00 0.00 42.46 40.03 1smg s ILE 37 CO 0.05 -0.13 0.31 -0.94 -1.91 0.00 0.00 174.94 172.31 1smg s SER 38 N -3.24 6.47 0.53 4.50 1.04 -1.26 -1.56 113.70 120.19 1smg s SER 38 Ca 0.34 0.53 0.21 0.00 0.48 0.00 0.00 55.95 57.51 1smg s SER 38 Cb 0.07 -2.07 1.43 0.00 0.10 0.00 0.00 66.02 65.56 1smg s SER 38 CO 0.11 0.15 2.16 0.71 0.98 0.00 0.00 173.24 177.34 1smg h THR 39 N 2.43 0.83 0.00 2.02 1.35 -1.92 -0.05 112.91 117.57 1smg h THR 39 Ca -0.47 -0.12 -0.08 0.00 -0.55 0.00 0.00 66.41 65.19 1smg h THR 39 Cb 1.18 1.07 -0.01 0.00 -1.73 0.00 0.00 68.15 68.65 1smg h THR 39 CO 0.71 0.03 -0.39 0.11 -0.25 0.00 0.00 175.52 175.73 1smg h LYS 40 N 0.00 0.00 -0.00 4.72 1.57 -1.93 -2.08 116.57 118.85 1smg h LYS 40 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1smg h LYS 40 Cb 0.07 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.38 1smg h LYS 40 CO 0.00 0.39 -0.12 0.00 -0.57 0.00 0.00 179.45 179.16 1smg n ALA 41 N -2.39 2.68 -0.26 3.86 0.00 -0.05 -3.72 120.51 120.62 1smg n ALA 41 Ca -0.01 -0.19 -0.06 0.00 0.00 0.00 0.00 53.44 53.18 1smg n ALA 41 Cb 0.46 -1.38 0.05 0.00 0.00 0.00 0.00 19.45 18.58 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 0.11 0.92 -1.70 0.00 4.07 -1.13 -1.36 115.31 116.22 1smg h LEU 42 Ca 0.00 -0.11 0.37 0.00 0.08 0.00 0.00 57.88 58.22 1smg h LEU 42 Cb 0.44 -0.23 -0.08 0.00 1.08 0.00 0.00 40.66 41.86 1smg h LEU 42 CO 0.00 0.76 0.88 1.23 -1.08 0.00 0.00 178.44 180.24 1smg h GLY 43 N 1.00 0.61 1.07 0.83 0.00 -1.72 0.87 103.07 105.72 1smg h GLY 43 Ca 0.25 -0.08 -0.22 0.00 0.00 0.00 0.00 47.33 47.28 1smg h GLY 43 CO -0.04 -0.12 -0.85 -0.84 0.00 0.00 0.00 176.54 174.69 1smg h THR 44 N 0.12 1.32 0.00 4.70 2.02 -1.50 -3.00 112.91 116.58 1smg h THR 44 Ca 0.68 -2.13 0.00 0.00 0.77 0.00 0.00 66.41 65.73 1smg h THR 44 Cb 2.33 2.36 0.00 0.00 -1.74 0.00 0.00 68.15 71.10 1smg h THR 44 CO -0.17 0.65 0.00 0.58 0.37 0.00 0.00 175.52 176.95 1smg h VAL 45 N 0.27 0.00 0.00 3.16 2.07 0.88 -2.68 116.25 119.95 1smg h VAL 45 Ca -0.10 -0.13 0.00 0.00 0.82 0.00 0.00 66.70 67.29 1smg h VAL 45 Cb 1.52 0.88 0.00 0.00 -1.52 0.00 0.00 31.29 32.16 1smg h VAL 45 CO 0.17 0.00 0.00 0.23 0.02 0.00 0.00 177.57 177.99 1smg n MET 46 N -2.59 0.00 0.31 1.57 2.81 -0.39 -2.87 117.12 115.95 1smg n MET 46 Ca -0.01 0.48 0.18 0.00 -1.81 0.00 0.00 57.70 56.54 1smg n MET 46 Cb 0.13 -1.30 0.95 0.00 -0.71 0.00 0.00 33.22 32.29 1smg n MET 46 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1smg h ARG 47 N 0.00 0.00 -0.63 0.03 3.08 -1.52 -0.64 114.38 114.70 1smg h ARG 47 Ca 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 60.03 1smg h ARG 47 Cb 0.00 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.02 1smg h ARG 47 CO 0.00 0.00 0.32 0.52 -1.07 0.00 0.00 179.97 179.74 1smg h MET 48 N 0.00 0.91 0.00 0.04 2.86 -1.37 -3.35 114.93 114.02 1smg h MET 48 Ca 0.02 -0.13 0.00 0.00 -2.06 0.00 0.00 59.70 57.53 1smg h MET 48 Cb 0.45 -0.17 0.00 0.00 0.06 0.00 0.00 31.60 31.94 1smg h MET 48 CO -0.00 0.72 -0.06 -0.07 1.06 0.00 0.00 176.91 178.56 1smg h LEU 49 N 0.87 0.00 0.00 1.22 3.38 -0.98 -3.50 115.31 116.30 1smg h LEU 49 Ca 0.22 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.19 1smg h LEU 49 Cb 0.10 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.85 1smg h LEU 49 CO -0.03 0.11 0.00 0.61 0.09 0.00 0.00 178.44 179.22 1smg n GLY 50 N 1.80 0.02 3.77 0.83 0.00 -0.97 -5.13 105.19 105.52 1smg n GLY 50 Ca -0.01 -0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.60 1smg n GLY 50 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1smg s GLN 51 N 0.00 4.30 -0.44 1.61 1.11 -1.25 -4.81 119.66 120.18 1smg s GLN 51 Ca 0.00 2.29 0.07 0.00 0.01 0.00 0.00 55.36 57.73 1smg s GLN 51 Cb 0.00 -3.06 0.24 0.00 -1.01 0.00 0.00 33.01 29.18 1smg s GLN 51 CO 0.00 -0.27 0.68 -1.71 0.01 0.00 0.00 175.29 174.00 1smg n ASN 52 N 0.91 -1.41 -3.82 5.90 5.15 -1.26 -3.12 115.26 117.61 1smg n ASN 52 Ca 0.01 -2.95 -0.29 0.00 -0.60 0.00 0.00 54.58 50.74 1smg n ASN 52 Cb 0.41 0.57 0.21 0.00 -0.53 0.00 0.00 39.78 40.44 1smg n ASN 52 CO 0.00 0.00 0.00 -0.81 1.40 0.00 0.00 177.26 177.85 1smg n PRO 53 N 1.68 -1.58 -2.58 1.20 -0.04 -1.26 -5.04 135.00 127.38 1smg n PRO 53 Ca 0.16 -1.98 -0.33 0.00 -0.04 0.00 0.00 63.50 61.32 1smg n PRO 53 Cb 0.57 -1.40 -0.05 0.00 -0.04 0.00 0.00 33.50 32.59 1smg n PRO 53 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1smg s THR 54 N -3.72 4.45 0.62 0.52 -1.32 -1.26 -4.90 115.64 110.03 1smg s THR 54 Ca 0.74 1.33 0.30 0.00 -1.21 0.00 0.00 61.69 62.85 1smg s THR 54 Cb -0.03 -3.66 0.35 0.00 -1.51 0.00 0.00 72.50 67.66 1smg s THR 54 CO 0.52 -0.52 1.98 0.50 -2.21 0.00 0.00 174.62 174.89 1smg h LYS 55 N 1.36 0.00 0.04 7.08 3.11 -1.99 -2.54 116.57 123.63 1smg h LYS 55 Ca -0.48 0.00 -0.00 0.00 -2.81 0.00 0.00 60.65 57.36 1smg h LYS 55 Cb 1.18 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 32.41 1smg h LYS 55 CO 0.61 0.00 -0.02 1.49 -2.81 0.00 0.00 179.45 178.72 1smg h GLU 56 N 0.00 -0.05 -0.09 1.90 4.81 -2.01 -1.72 114.58 117.42 1smg h GLU 56 Ca 0.11 0.00 0.03 0.00 -0.13 0.00 0.00 59.36 59.37 1smg h GLU 56 Cb 0.79 0.01 -0.00 0.00 0.63 0.00 0.00 28.75 30.18 1smg h GLU 56 CO -0.00 -0.04 0.41 0.93 -0.73 0.00 0.00 179.01 179.58 1smg h GLU 57 N -0.06 0.00 -0.03 1.92 5.08 -1.87 -0.07 114.58 119.55 1smg h GLU 57 Ca -0.01 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.34 1smg h GLU 57 Cb 0.04 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.29 1smg h GLU 57 CO 0.01 0.00 -0.03 1.25 -1.00 0.00 0.00 179.01 179.24 1smg h LEU 58 N 0.00 0.07 -0.51 1.33 5.85 -1.04 -2.29 115.31 118.72 1smg h LEU 58 Ca 0.04 -0.50 0.09 0.00 0.84 0.00 0.00 57.88 58.35 1smg h LEU 58 Cb 0.86 -0.02 -0.07 0.00 0.37 0.00 0.00 40.66 41.80 1smg h LEU 58 CO -0.00 0.56 0.08 -0.78 -0.34 0.00 0.00 178.44 177.96 1smg h ASP 59 N -0.41 -0.04 -0.32 1.25 3.58 -0.10 0.21 116.42 120.59 1smg h ASP 59 Ca 0.00 0.10 -0.00 0.00 0.42 0.00 0.00 57.03 57.55 1smg h ASP 59 Cb 0.54 0.14 -0.02 0.00 1.72 0.00 0.00 39.33 41.72 1smg h ASP 59 CO 0.01 0.01 0.19 0.00 -2.88 0.00 0.00 179.24 176.57 1smg h ALA 60 N 1.41 1.71 -0.03 -0.78 0.00 -1.53 -1.82 119.26 118.23 1smg h ALA 60 Ca 0.26 -0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.12 1smg h ALA 60 Cb 0.36 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 18.01 1smg h ALA 60 CO -0.35 0.25 0.01 0.82 0.00 0.00 0.00 179.25 179.98 1smg h ILE 61 N 0.46 1.12 0.00 0.00 2.04 -0.03 -2.17 117.51 118.93 1smg h ILE 61 Ca 0.12 -0.34 -0.02 0.00 1.00 0.00 0.00 64.86 65.62 1smg h ILE 61 Cb -0.00 1.30 -0.00 0.00 -0.74 0.00 0.00 36.82 37.37 1smg h ILE 61 CO -0.02 0.09 -0.09 0.40 0.00 0.00 0.00 178.15 178.53 1smg h ILE 62 N -0.09 1.00 -0.03 -0.67 2.04 -0.73 0.12 117.51 119.15 1smg h ILE 62 Ca 0.01 -0.32 -0.08 0.00 1.00 0.00 0.00 64.86 65.47 1smg h ILE 62 Cb 0.14 1.17 -0.01 0.00 -0.74 0.00 0.00 36.82 37.38 1smg h ILE 62 CO -0.00 0.09 -0.35 -0.33 0.00 0.00 0.00 178.15 177.56 1smg h GLU 63 N 0.00 0.05 0.00 2.37 5.08 -0.72 -1.59 114.58 119.77 1smg h GLU 63 Ca -0.00 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 1smg h GLU 63 Cb 0.17 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.41 1smg h GLU 63 CO 0.01 0.40 -1.01 0.39 -1.00 0.00 0.00 179.01 177.80 1smg n GLU 64 N -4.11 0.03 0.05 2.33 1.02 -0.50 -4.19 120.64 115.27 1smg n GLU 64 Ca -0.02 -0.01 0.05 0.00 -0.02 0.00 0.00 57.16 57.17 1smg n GLU 64 Cb 0.40 -1.50 -0.06 0.00 -0.02 0.00 0.00 31.44 30.25 1smg n GLU 64 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1smg n VAL 65 N -1.53 0.87 -2.21 2.62 0.31 0.32 -4.39 118.33 114.31 1smg n VAL 65 Ca 0.04 -0.62 -0.41 0.00 -0.01 0.00 0.00 64.34 63.33 1smg n VAL 65 Cb 0.34 -0.51 0.00 0.00 -0.91 0.00 0.00 33.84 32.76 1smg n VAL 65 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1smg n ASP 66 N -2.75 6.42 0.30 4.52 8.00 -0.62 -4.72 116.55 127.70 1smg n ASP 66 Ca -0.06 -3.14 0.19 0.00 0.71 0.00 0.00 54.79 52.49 1smg n ASP 66 Cb 0.71 -1.42 0.98 0.00 -0.02 0.00 0.00 41.12 41.37 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 5.23 0.00 0.00 -1.24 4.39 -1.86 -0.21 114.58 120.89 1smg h GLU 67 Ca 0.52 0.00 -0.11 0.00 0.34 0.00 0.00 59.36 60.11 1smg h GLU 67 Cb 0.49 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.11 1smg h GLU 67 CO 1.55 0.00 -2.10 -0.40 -1.16 0.00 0.00 179.01 176.91 1smg n ASP 68 N -3.24 0.11 -0.39 1.42 5.68 -1.26 -4.99 116.55 113.89 1smg n ASP 68 Ca -0.01 0.00 -0.03 0.00 -0.50 0.00 0.00 54.79 54.25 1smg n ASP 68 Cb 0.24 1.67 -0.00 0.00 -1.14 0.00 0.00 41.12 41.89 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 1.44 0.27 0.13 6.12 0.00 -0.09 -4.91 105.19 108.14 1smg n GLY 69 Ca -0.13 -0.75 0.13 0.00 0.00 0.00 0.00 46.02 45.27 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 -0.02 0.00 -0.03 1.61 4.64 -1.94 -3.46 113.55 114.35 1smg h SER 70 Ca -0.07 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.23 1smg h SER 70 Cb 1.05 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.14 1smg h SER 70 CO 0.09 0.00 -0.01 0.61 -0.87 0.00 0.00 176.83 176.65 1smg n GLY 71 N 1.00 0.47 2.90 -0.77 0.00 -1.26 -5.02 105.19 102.51 1smg n GLY 71 Ca 0.05 -0.60 -0.12 0.00 0.00 0.00 0.00 46.02 45.35 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 0.01 -0.11 2.61 -4.23 -1.26 -4.16 115.64 106.49 1smg s THR 72 Ca 0.00 -0.07 -0.03 0.00 -1.18 0.00 0.00 61.69 60.41 1smg s THR 72 Cb 0.00 -0.06 -0.03 0.00 1.34 0.00 0.00 72.50 73.75 1smg s THR 72 CO 0.00 -0.04 0.01 -0.63 -0.54 0.00 0.00 174.62 173.42 1smg s ILE 73 N -0.11 4.35 0.39 2.99 -1.09 -0.60 -4.92 121.20 122.21 1smg s ILE 73 Ca -0.01 -0.22 0.08 0.00 -2.23 0.00 0.00 60.65 58.26 1smg s ILE 73 Cb -0.01 -2.86 -0.07 0.00 -1.58 0.00 0.00 42.46 37.94 1smg s ILE 73 CO -0.00 0.57 0.05 1.51 -1.23 0.00 0.00 174.94 175.83 1smg s ASP 74 N -0.50 4.07 0.59 3.58 1.47 -1.26 -1.61 116.67 123.01 1smg s ASP 74 Ca 0.09 -1.21 0.29 0.00 1.18 0.00 0.00 52.55 52.90 1smg s ASP 74 Cb -0.12 -0.44 1.44 0.00 -0.34 0.00 0.00 42.92 43.46 1smg s ASP 74 CO 0.02 -0.42 1.85 0.15 0.68 0.00 0.00 175.17 177.46 1smg h PHE 75 N 1.71 0.00 -0.03 2.11 3.57 -1.97 0.26 116.94 122.58 1smg h PHE 75 Ca -0.43 0.00 -0.23 0.00 3.53 0.00 0.00 57.97 60.84 1smg h PHE 75 Cb 1.25 0.00 0.01 0.00 2.79 0.00 0.00 35.95 39.99 1smg h PHE 75 CO 0.70 0.00 -0.92 0.93 -2.23 0.00 0.00 178.31 176.79 1smg h GLU 76 N 0.00 0.54 0.00 1.11 3.07 -1.98 -3.18 114.58 114.15 1smg h GLU 76 Ca 0.23 -0.54 0.00 0.00 -0.50 0.00 0.00 59.36 58.54 1smg h GLU 76 Cb 1.29 0.15 0.00 0.00 -0.84 0.00 0.00 28.75 29.35 1smg h GLU 76 CO -0.00 1.17 -0.43 0.39 -1.40 0.00 0.00 179.01 178.74 1smg n GLU 77 N -3.81 0.12 -0.03 2.33 1.02 0.67 -3.96 120.64 116.98 1smg n GLU 77 Ca -0.08 0.05 -0.13 0.00 -0.02 0.00 0.00 57.16 56.98 1smg n GLU 77 Cb 0.82 -1.59 -0.08 0.00 -0.02 0.00 0.00 31.44 30.57 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 0.20 -1.01 -0.32 3.04 -0.88 -2.90 116.94 115.07 1smg h PHE 78 Ca 0.00 -0.05 0.16 0.00 3.98 0.00 0.00 57.97 62.06 1smg h PHE 78 Cb 0.60 -0.05 -0.10 0.00 2.56 0.00 0.00 35.95 38.97 1smg h PHE 78 CO 0.00 0.54 0.62 -0.07 -2.02 0.00 0.00 178.31 177.38 1smg h LEU 79 N -0.20 0.86 -1.27 0.59 3.38 -1.69 0.24 115.31 117.22 1smg h LEU 79 Ca 0.02 0.07 0.00 0.00 0.09 0.00 0.00 57.88 58.07 1smg h LEU 79 Cb 0.48 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 41.11 1smg h LEU 79 CO 0.01 0.38 0.47 0.58 0.09 0.00 0.00 178.44 179.98 1smg h VAL 80 N 0.88 1.19 -0.22 1.22 2.07 -1.69 -2.22 116.25 117.48 1smg h VAL 80 Ca 0.54 -0.36 0.04 0.00 0.82 0.00 0.00 66.70 67.74 1smg h VAL 80 Cb 0.70 0.13 -0.04 0.00 -1.52 0.00 0.00 31.29 30.56 1smg h VAL 80 CO -0.32 0.19 -0.03 -0.03 0.02 0.00 0.00 177.57 177.40 1smg h MET 81 N 0.98 0.04 0.26 1.57 -1.53 -0.33 0.53 114.93 116.45 1smg h MET 81 Ca 0.26 -0.00 -0.01 0.00 -3.44 0.00 0.00 59.70 56.51 1smg h MET 81 Cb -0.10 -0.01 0.00 0.00 -0.55 0.00 0.00 31.60 30.95 1smg h MET 81 CO -0.06 0.02 -0.13 0.52 0.14 0.00 0.00 176.91 177.41 1smg h MET 82 N 0.04 -0.34 0.00 0.39 2.86 -1.24 -0.91 114.93 115.73 1smg h MET 82 Ca 0.11 0.02 0.00 0.00 -2.06 0.00 0.00 59.70 57.77 1smg h MET 82 Cb 0.15 0.08 0.00 0.00 0.06 0.00 0.00 31.60 31.88 1smg h MET 82 CO -0.20 -0.21 0.00 0.28 1.06 0.00 0.00 176.91 177.84 1smg n VAL 83 N -5.23 0.77 -0.17 -2.22 0.31 -0.89 -1.03 118.33 109.87 1smg n VAL 83 Ca -0.10 0.19 -0.10 0.00 -0.01 0.00 0.00 64.34 64.32 1smg n VAL 83 Cb 0.17 -0.97 0.00 0.00 -0.91 0.00 0.00 33.84 32.13 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 0.96 0.00 5.55 9.65 0.15 -3.33 114.38 127.37 1smg h ARG 84 Ca 0.00 -0.35 0.00 0.00 -1.10 0.00 0.00 59.98 58.53 1smg h ARG 84 Cb 0.16 -0.06 0.00 0.00 -1.39 0.00 0.00 29.97 28.67 1smg h ARG 84 CO 0.00 1.02 0.00 0.00 2.80 0.00 0.00 179.97 183.79 1smg n GLN 85 N -4.21 0.81 0.00 0.20 10.64 -1.11 -4.66 117.38 119.06 1smg n GLN 85 Ca 0.01 -0.83 0.06 0.00 -1.83 0.00 0.00 57.00 54.41 1smg n GLN 85 Cb 0.39 -0.87 0.27 0.00 -0.86 0.00 0.00 30.24 29.17 1smg n GLN 85 CO 0.00 0.00 0.00 -1.33 -1.83 0.00 0.00 177.06 173.90 1smg n MET 86 N -0.20 0.02 -3.37 2.61 2.81 -0.19 -4.06 117.12 114.75 1smg n MET 86 Ca 0.00 0.27 -0.21 0.00 -1.81 0.00 0.00 57.70 55.95 1smg n MET 86 Cb 0.19 -1.50 -0.09 0.00 -0.71 0.00 0.00 33.22 31.12 1smg n MET 86 CO 0.00 0.00 0.00 -1.59 1.51 0.00 0.00 175.97 175.89 1smg s LYS 87 N -2.96 0.67 0.00 0.03 -2.85 -1.26 -4.89 119.74 108.48 1smg s LYS 87 Ca 0.07 -1.21 0.00 0.00 -1.00 0.00 0.00 55.97 53.83 1smg s LYS 87 Cb 0.08 -0.97 0.00 0.00 -2.06 0.00 0.00 37.83 34.89 1smg s LYS 87 CO 0.23 -1.24 0.00 -0.85 0.10 0.00 0.00 175.35 173.59 1smg n GLU 88 N 3.90 0.00 -0.31 1.78 -0.00 -1.26 -4.94 120.64 119.81 1smg n GLU 88 Ca 0.15 0.00 0.08 0.00 -0.00 0.00 0.00 57.16 57.39 1smg n GLU 88 Cb 0.44 0.00 0.17 0.00 -0.00 0.00 0.00 31.44 32.05 1smg n GLU 88 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.13 176.88 1smg n ASP 89 N -1.04 2.07 0.00 -1.84 8.00 -1.26 -5.21 116.55 117.27 1smg n ASP 89 Ca 0.00 -3.46 0.00 0.00 0.71 0.00 0.00 54.79 52.04 1smg n ASP 89 Cb 0.00 -0.48 0.00 0.00 -0.02 0.00 0.00 41.12 40.62 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81