#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 5.25 -0.31 0.00 1.04 -1.26 -5.04 113.70 113.38 1smg s SER 2 Ca 0.00 -2.73 -0.38 0.00 0.48 0.00 0.00 55.95 53.32 1smg s SER 2 Cb 0.00 -1.85 -0.13 0.00 0.10 0.00 0.00 66.02 64.13 1smg s SER 2 CO 0.00 -0.40 2.00 1.15 0.98 0.00 0.00 173.24 176.97 1smg n MET 3 N 3.65 1.14 -0.77 4.02 3.85 -1.26 -4.90 117.12 122.84 1smg n MET 3 Ca 0.06 0.37 -0.29 0.00 -1.00 0.00 0.00 57.70 56.84 1smg n MET 3 Cb 0.38 -2.28 0.24 0.00 -1.05 0.00 0.00 33.22 30.51 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 5.56 1.85 0.12 3.17 -4.23 -1.26 -4.79 115.64 116.06 1smg s THR 4 Ca 1.05 0.00 -0.14 0.00 -1.18 0.00 0.00 61.69 61.42 1smg s THR 4 Cb -0.96 -2.25 -0.06 0.00 1.34 0.00 0.00 72.50 70.57 1smg s THR 4 CO 0.57 0.00 1.47 -2.24 -0.54 0.00 0.00 174.62 173.88 1smg h ASP 5 N -2.55 0.79 -0.67 3.99 3.04 -1.99 -2.19 116.42 116.85 1smg h ASP 5 Ca -0.56 -0.43 0.11 0.00 -3.24 0.00 0.00 57.03 52.92 1smg h ASP 5 Cb 1.33 -0.22 -0.04 0.00 -1.04 0.00 0.00 39.33 39.36 1smg h ASP 5 CO 0.48 1.05 0.45 1.56 -2.04 0.00 0.00 179.24 180.73 1smg h GLN 6 N 0.54 0.45 0.00 4.15 1.08 -1.99 0.20 115.11 119.54 1smg h GLN 6 Ca 0.07 -0.03 -0.11 0.00 -1.45 0.00 0.00 58.65 57.13 1smg h GLN 6 Cb 0.77 -0.10 -0.02 0.00 -0.05 0.00 0.00 27.48 28.09 1smg h GLN 6 CO 0.06 0.30 -0.52 1.96 -0.95 0.00 0.00 178.83 179.67 1smg h GLN 7 N 0.46 0.00 0.00 1.46 4.20 -1.83 -2.81 115.11 116.59 1smg h GLN 7 Ca 0.31 0.00 -0.09 0.00 0.06 0.00 0.00 58.65 58.94 1smg h GLN 7 Cb 0.60 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.37 1smg h GLN 7 CO -0.10 0.52 -0.41 0.00 -0.67 0.00 0.00 178.83 178.18 1smg h ALA 8 N 1.48 1.05 0.07 3.87 0.00 0.00 -2.22 119.26 123.51 1smg h ALA 8 Ca -0.01 -0.37 -0.29 0.00 0.00 0.00 0.00 54.91 54.24 1smg h ALA 8 Cb 1.30 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 19.01 1smg h ALA 8 CO 0.07 0.51 -1.53 1.05 0.00 0.00 0.00 179.25 179.35 1smg h GLU 9 N 0.00 0.15 0.22 0.00 4.11 -1.33 -2.60 114.58 115.13 1smg h GLU 9 Ca -0.00 -0.25 -0.01 0.00 0.07 0.00 0.00 59.36 59.16 1smg h GLU 9 Cb 0.88 0.09 0.00 0.00 0.50 0.00 0.00 28.75 30.22 1smg h GLU 9 CO 0.05 0.94 -0.11 0.00 0.07 0.00 0.00 179.01 179.97 1smg h ALA 10 N 0.67 -0.30 0.00 1.06 0.00 -1.41 -1.11 119.26 118.16 1smg h ALA 10 Ca -0.23 -0.20 -0.06 0.00 0.00 0.00 0.00 54.91 54.42 1smg h ALA 10 Cb 1.98 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 19.88 1smg h ALA 10 CO 0.13 -0.43 -0.27 0.00 0.00 0.00 0.00 179.25 178.67 1smg h ARG 11 N -0.77 0.00 -0.02 0.00 3.08 -1.57 0.22 114.38 115.32 1smg h ARG 11 Ca -0.03 0.00 -0.22 0.00 0.07 0.00 0.00 59.98 59.80 1smg h ARG 11 Cb 0.51 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.56 1smg h ARG 11 CO 0.05 0.27 -0.89 0.00 -1.07 0.00 0.00 179.97 178.33 1smg h ALA 12 N 1.73 0.42 0.00 0.04 0.00 -1.42 -3.20 119.26 116.82 1smg h ALA 12 Ca -0.00 -0.69 0.00 0.00 0.00 0.00 0.00 54.91 54.22 1smg h ALA 12 Cb 0.67 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.43 1smg h ALA 12 CO 0.04 0.81 -0.77 0.35 0.00 0.00 0.00 179.25 179.67 1smg h PHE 13 N 0.24 0.00 -3.26 0.00 3.04 -0.98 -3.46 116.94 112.51 1smg h PHE 13 Ca -0.07 0.00 -0.56 0.00 3.98 0.00 0.00 57.97 61.33 1smg h PHE 13 Cb 1.52 0.00 -0.03 0.00 2.56 0.00 0.00 35.95 39.99 1smg h PHE 13 CO 0.06 0.00 -0.22 -0.51 -2.02 0.00 0.00 178.31 175.61 1smg s LEU 14 N -4.98 4.21 0.48 0.59 1.43 0.05 -5.08 118.68 115.38 1smg s LEU 14 Ca 0.03 0.72 0.08 0.00 -1.03 0.00 0.00 54.13 53.93 1smg s LEU 14 Cb 0.11 -3.47 0.03 0.00 0.03 0.00 0.00 46.19 42.89 1smg s LEU 14 CO 0.75 -0.02 0.57 -0.44 0.23 0.00 0.00 176.35 177.45 1smg s SER 15 N -2.48 5.21 0.19 2.29 0.01 -1.26 -4.83 113.70 112.82 1smg s SER 15 Ca 0.44 -0.74 -0.13 0.00 1.31 0.00 0.00 55.95 56.83 1smg s SER 15 Cb -0.12 -0.20 0.10 0.00 0.21 0.00 0.00 66.02 66.01 1smg s SER 15 CO 0.24 -0.96 1.85 -0.08 0.41 0.00 0.00 173.24 174.70 1smg h GLU 16 N 0.60 0.80 -0.28 12.44 4.81 -1.99 -0.56 114.58 130.41 1smg h GLU 16 Ca -0.37 -0.05 -0.13 0.00 -0.13 0.00 0.00 59.36 58.68 1smg h GLU 16 Cb 1.28 -0.18 -0.01 0.00 0.63 0.00 0.00 28.75 30.47 1smg h GLU 16 CO 0.48 0.53 -0.36 0.93 -0.73 0.00 0.00 179.01 179.86 1smg h GLU 17 N 0.83 0.64 0.00 1.92 5.08 -1.99 -0.85 114.58 120.22 1smg h GLU 17 Ca 0.22 -0.31 -0.06 0.00 -1.00 0.00 0.00 59.36 58.21 1smg h GLU 17 Cb -0.10 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.14 1smg h GLU 17 CO -0.05 0.91 -0.29 1.98 -1.00 0.00 0.00 179.01 180.56 1smg h MET 18 N 0.54 0.00 0.00 2.33 4.05 -1.80 -2.52 114.93 117.53 1smg h MET 18 Ca 0.05 0.00 -0.20 0.00 -0.28 0.00 0.00 59.70 59.27 1smg h MET 18 Cb 0.87 0.00 -0.03 0.00 -0.80 0.00 0.00 31.60 31.64 1smg h MET 18 CO 0.08 0.29 -1.20 0.82 0.23 0.00 0.00 176.91 177.13 1smg h ILE 19 N 0.00 1.01 0.00 1.77 2.04 -0.78 -3.27 117.51 118.28 1smg h ILE 19 Ca -0.00 -2.63 -0.06 0.00 1.00 0.00 0.00 64.86 63.17 1smg h ILE 19 Cb 0.57 2.44 -0.01 0.00 -0.74 0.00 0.00 36.82 39.08 1smg h ILE 19 CO 0.04 0.57 -0.27 0.00 0.00 0.00 0.00 178.15 178.49 1smg h ALA 20 N 1.20 1.24 0.18 1.87 0.00 -0.73 -1.89 119.26 121.13 1smg h ALA 20 Ca -0.12 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 54.53 1smg h ALA 20 Cb 1.71 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.46 1smg h ALA 20 CO 0.08 0.34 -0.09 0.93 0.00 0.00 0.00 179.25 180.52 1smg h GLU 21 N 0.00 -0.24 -0.88 0.00 3.07 -1.55 -3.22 114.58 111.76 1smg h GLU 21 Ca -0.00 0.02 0.22 0.00 -0.50 0.00 0.00 59.36 59.09 1smg h GLU 21 Cb 0.61 0.05 -0.05 0.00 -0.84 0.00 0.00 28.75 28.52 1smg h GLU 21 CO 0.04 -0.16 0.60 0.74 -1.40 0.00 0.00 179.01 178.83 1smg h PHE 22 N -0.81 0.34 -0.37 4.33 0.04 -1.61 -0.34 116.94 118.53 1smg h PHE 22 Ca -0.03 0.01 0.07 0.00 2.80 0.00 0.00 57.97 60.83 1smg h PHE 22 Cb 0.19 -0.10 -0.06 0.00 2.20 0.00 0.00 35.95 38.17 1smg h PHE 22 CO 0.01 0.09 -0.03 -0.22 -0.60 0.00 0.00 178.31 177.56 1smg h LYS 23 N 0.25 0.06 -0.88 1.51 3.11 -1.39 0.16 116.57 119.40 1smg h LYS 23 Ca 0.44 -0.00 0.21 0.00 -2.81 0.00 0.00 60.65 58.49 1smg h LYS 23 Cb 1.33 -0.01 -0.06 0.00 -1.00 0.00 0.00 32.23 32.49 1smg h LYS 23 CO -0.11 0.04 0.59 0.00 -2.81 0.00 0.00 179.45 177.16 1smg h ALA 24 N 1.34 2.37 -0.25 5.00 0.00 -1.06 0.17 119.26 126.83 1smg h ALA 24 Ca 0.18 0.01 -0.18 0.00 0.00 0.00 0.00 54.91 54.92 1smg h ALA 24 Cb 0.26 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.05 1smg h ALA 24 CO -0.33 -0.64 -0.55 0.00 0.00 0.00 0.00 179.25 177.73 1smg h ALA 25 N 1.61 0.56 0.04 0.00 0.00 -0.74 -2.83 119.26 117.89 1smg h ALA 25 Ca 0.45 -0.52 0.00 0.00 0.00 0.00 0.00 54.91 54.84 1smg h ALA 25 Cb 1.29 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.98 1smg h ALA 25 CO -0.13 0.69 -0.17 0.35 0.00 0.00 0.00 179.25 179.99 1smg h PHE 26 N 0.57 -0.49 0.00 0.00 3.57 0.06 0.15 116.94 120.79 1smg h PHE 26 Ca 0.01 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.52 1smg h PHE 26 Cb 1.14 0.21 0.00 0.00 2.79 0.00 0.00 35.95 40.08 1smg h PHE 26 CO 0.06 -0.19 0.13 0.22 -2.23 0.00 0.00 178.31 176.30 1smg h ASP 27 N -0.24 0.00 0.06 0.41 3.58 -1.62 -2.12 116.42 116.50 1smg h ASP 27 Ca -0.00 0.00 -0.00 0.00 0.42 0.00 0.00 57.03 57.45 1smg h ASP 27 Cb 0.24 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.29 1smg h ASP 27 CO -0.09 0.00 -0.03 -0.03 -2.88 0.00 0.00 179.24 176.21 1smg h MET 28 N 0.00 -0.08 -0.66 0.28 4.05 -0.46 -3.05 114.93 115.01 1smg h MET 28 Ca 0.00 0.01 0.00 0.00 -0.28 0.00 0.00 59.70 59.43 1smg h MET 28 Cb 0.26 0.02 0.00 0.00 -0.80 0.00 0.00 31.60 31.08 1smg h MET 28 CO 0.00 0.42 0.00 1.97 0.23 0.00 0.00 176.91 179.53 1smg n PHE 29 N -4.87 0.81 -3.04 1.39 -1.74 -0.84 -4.67 117.46 104.49 1smg n PHE 29 Ca -0.09 -0.30 -0.45 0.00 -0.56 0.00 0.00 57.45 56.06 1smg n PHE 29 Cb 0.27 -0.20 -0.01 0.00 1.52 0.00 0.00 39.48 41.06 1smg n PHE 29 CO 0.00 0.00 0.00 0.34 -0.56 0.00 0.00 176.76 176.54 1smg s ASP 30 N -0.56 6.86 0.22 5.98 -1.08 -0.94 -4.80 116.67 122.35 1smg s ASP 30 Ca 0.25 -2.61 0.11 0.00 -0.52 0.00 0.00 52.55 49.77 1smg s ASP 30 Cb 0.17 -2.35 0.08 0.00 -1.46 0.00 0.00 42.92 39.36 1smg s ASP 30 CO 0.10 -0.80 1.44 0.00 0.52 0.00 0.00 175.17 176.43 1smg h ALA 31 N 7.91 0.64 0.00 3.66 0.00 -1.86 -3.07 119.26 126.53 1smg h ALA 31 Ca 0.20 -0.68 0.00 0.00 0.00 0.00 0.00 54.91 54.43 1smg h ALA 31 Cb 0.96 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.63 1smg h ALA 31 CO 1.08 0.93 -0.07 -0.44 0.00 0.00 0.00 179.25 180.76 1smg h ASP 32 N 0.00 0.00 -2.53 0.00 5.19 -1.87 -3.46 116.42 113.75 1smg h ASP 32 Ca -0.01 -0.02 -0.36 0.00 -0.62 0.00 0.00 57.03 56.03 1smg h ASP 32 Cb 1.43 0.00 -0.06 0.00 0.18 0.00 0.00 39.33 40.88 1smg h ASP 32 CO 0.10 0.01 -0.41 0.61 -3.12 0.00 0.00 179.24 176.42 1smg n GLY 33 N 1.25 0.29 0.00 2.75 0.00 -1.16 -4.80 105.19 103.52 1smg n GLY 33 Ca 0.05 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.17 1smg n GLY 33 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1smg n GLY 34 N -0.72 -1.03 0.16 -0.02 0.00 -1.26 -4.95 105.19 97.36 1smg n GLY 34 Ca -0.20 -0.56 0.00 0.00 0.00 0.00 0.00 46.02 45.26 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 0.97 3.25 -0.02 0.00 -1.26 -5.08 105.19 104.53 1smg n GLY 35 Ca 0.03 -0.09 -0.13 0.00 0.00 0.00 0.00 46.02 45.84 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 -2.08 -0.40 0.39 1.61 1.47 -1.26 -4.47 116.67 111.93 1smg s ASP 36 Ca 0.00 0.76 0.08 0.00 1.18 0.00 0.00 52.55 54.57 1smg s ASP 36 Cb 0.00 0.74 -0.07 0.00 -0.34 0.00 0.00 42.92 43.26 1smg s ASP 36 CO 0.00 -0.14 0.05 -0.51 0.68 0.00 0.00 175.17 175.25 1smg s ILE 37 N 0.42 2.24 0.23 2.11 2.07 -1.04 -4.79 121.20 122.45 1smg s ILE 37 Ca -0.02 -1.93 -0.12 0.00 -1.41 0.00 0.00 60.65 57.17 1smg s ILE 37 Cb -0.04 -2.92 -0.08 0.00 0.13 0.00 0.00 42.46 39.56 1smg s ILE 37 CO -0.02 -0.06 0.60 -0.94 -1.91 0.00 0.00 174.94 172.61 1smg s SER 38 N -3.76 6.73 0.49 4.50 1.04 -1.26 -2.28 113.70 119.17 1smg s SER 38 Ca 0.36 1.07 0.32 0.00 0.48 0.00 0.00 55.95 58.18 1smg s SER 38 Cb 0.05 -2.28 1.36 0.00 0.10 0.00 0.00 66.02 65.25 1smg s SER 38 CO 0.19 -0.06 1.95 0.71 0.98 0.00 0.00 173.24 177.01 1smg h THR 39 N 2.20 0.00 0.00 2.02 1.35 -1.94 -1.91 112.91 114.63 1smg h THR 39 Ca -0.47 -0.41 0.00 0.00 -0.55 0.00 0.00 66.41 64.98 1smg h THR 39 Cb 1.18 1.34 0.00 0.00 -1.73 0.00 0.00 68.15 68.94 1smg h THR 39 CO 0.67 0.00 0.00 0.29 -0.25 0.00 0.00 175.52 176.23 1smg n LYS 40 N -2.89 0.05 -0.04 4.72 5.02 -1.26 -2.71 118.16 121.06 1smg n LYS 40 Ca 0.01 0.13 0.12 0.00 -2.02 0.00 0.00 58.31 56.55 1smg n LYS 40 Cb 0.27 -1.57 0.46 0.00 -0.02 0.00 0.00 35.03 34.17 1smg n LYS 40 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1smg n ALA 41 N -1.56 2.55 0.01 7.82 0.00 -0.72 -4.17 120.51 124.45 1smg n ALA 41 Ca 0.05 -0.47 -0.12 0.00 0.00 0.00 0.00 53.44 52.90 1smg n ALA 41 Cb 0.30 -1.14 -0.07 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 2.23 0.03 -1.58 0.00 -0.00 -1.66 -2.29 115.31 112.06 1smg h LEU 42 Ca 0.00 -0.16 0.48 0.00 -0.00 0.00 0.00 57.88 58.20 1smg h LEU 42 Cb 0.48 -0.01 -0.12 0.00 -0.00 0.00 0.00 40.66 41.02 1smg h LEU 42 CO 0.00 0.18 1.00 1.23 -0.00 0.00 0.00 178.44 180.85 1smg h GLY 43 N -0.12 0.94 0.64 0.83 0.00 -1.83 0.76 103.07 104.30 1smg h GLY 43 Ca 0.01 -0.08 -0.11 0.00 0.00 0.00 0.00 47.33 47.15 1smg h GLY 43 CO -0.00 -0.30 -0.42 -0.84 0.00 0.00 0.00 176.54 174.98 1smg h THR 44 N 0.04 1.47 0.35 4.70 2.02 -1.70 -3.15 112.91 116.64 1smg h THR 44 Ca 0.85 -1.96 -0.01 0.00 0.77 0.00 0.00 66.41 66.06 1smg h THR 44 Cb 2.92 2.61 -0.01 0.00 -1.74 0.00 0.00 68.15 71.93 1smg h THR 44 CO -0.31 0.56 -0.28 0.58 0.37 0.00 0.00 175.52 176.44 1smg h VAL 45 N -0.26 0.42 -0.53 3.16 2.07 0.71 -2.28 116.25 119.54 1smg h VAL 45 Ca -0.05 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.57 1smg h VAL 45 Cb 1.13 0.42 -0.11 0.00 -1.52 0.00 0.00 31.29 31.22 1smg h VAL 45 CO 0.08 0.00 -0.33 0.24 0.02 0.00 0.00 177.57 177.58 1smg h MET 46 N -0.63 -0.18 -0.96 1.57 2.86 -1.35 0.44 114.93 116.67 1smg h MET 46 Ca -0.03 0.01 0.18 0.00 -2.06 0.00 0.00 59.70 57.81 1smg h MET 46 Cb 0.55 0.04 -0.09 0.00 0.06 0.00 0.00 31.60 32.17 1smg h MET 46 CO -0.01 -0.12 0.61 -0.09 1.06 0.00 0.00 176.91 178.35 1smg h ARG 47 N -0.19 0.65 0.00 1.72 2.43 -1.45 -0.89 114.38 116.65 1smg h ARG 47 Ca 0.21 -0.04 0.00 0.00 -0.81 0.00 0.00 59.98 59.34 1smg h ARG 47 Cb 0.54 -0.15 0.00 0.00 -0.42 0.00 0.00 29.97 29.95 1smg h ARG 47 CO -0.63 0.43 0.00 -1.33 -1.51 0.00 0.00 179.97 176.93 1smg n MET 48 N -4.64 0.00 -0.29 0.20 2.81 0.14 -2.92 117.12 112.42 1smg n MET 48 Ca 0.21 0.50 0.34 0.00 -1.81 0.00 0.00 57.70 56.93 1smg n MET 48 Cb 0.58 -1.30 0.61 0.00 -0.71 0.00 0.00 33.22 32.40 1smg n MET 48 CO 0.00 0.00 0.00 -0.07 1.51 0.00 0.00 175.97 177.41 1smg h LEU 49 N 0.00 0.00 0.00 4.03 3.38 -1.02 -3.44 115.31 118.27 1smg h LEU 49 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1smg h LEU 49 Cb 0.00 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.75 1smg h LEU 49 CO 0.00 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.14 1smg n GLY 50 N -1.74 3.31 3.77 0.83 0.00 -0.35 -5.07 105.19 105.94 1smg n GLY 50 Ca 0.26 -0.96 -0.39 0.00 0.00 0.00 0.00 46.02 44.94 1smg n GLY 50 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1smg s GLN 51 N 0.00 4.00 -0.28 1.61 -2.07 -1.21 -4.76 119.66 116.95 1smg s GLN 51 Ca 0.00 2.00 0.01 0.00 -1.82 0.00 0.00 55.36 55.56 1smg s GLN 51 Cb 0.00 -2.72 0.15 0.00 -1.09 0.00 0.00 33.01 29.36 1smg s GLN 51 CO 0.00 -0.42 0.39 1.21 -1.32 0.00 0.00 175.29 175.15 1smg s ASN 52 N -0.93 0.54 1.04 12.60 3.84 -1.26 -3.73 114.94 127.04 1smg s ASN 52 Ca 0.57 -0.36 -0.13 0.00 0.21 0.00 0.00 52.86 53.14 1smg s ASN 52 Cb -0.35 1.03 0.19 0.00 -0.55 0.00 0.00 41.25 41.57 1smg s ASN 52 CO 0.44 -0.35 0.99 -0.81 -2.79 0.00 0.00 177.10 174.57 1smg n PRO 53 N 5.35 -1.36 -3.02 0.43 -0.04 -1.26 -5.04 135.00 130.07 1smg n PRO 53 Ca -0.00 -1.54 -0.33 0.00 -0.04 0.00 0.00 63.50 61.59 1smg n PRO 53 Cb 0.49 -1.10 -0.06 0.00 -0.04 0.00 0.00 33.50 32.78 1smg n PRO 53 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1smg s THR 54 N -3.09 4.57 0.61 0.52 -4.23 -1.26 -4.92 115.64 107.84 1smg s THR 54 Ca 0.57 1.16 0.30 0.00 -1.18 0.00 0.00 61.69 62.54 1smg s THR 54 Cb -0.02 -3.62 0.36 0.00 1.34 0.00 0.00 72.50 70.55 1smg s THR 54 CO 0.41 -0.22 1.99 0.11 -0.54 0.00 0.00 174.62 176.37 1smg h LYS 55 N 2.18 0.00 0.13 3.99 1.57 -1.99 -1.18 116.57 121.27 1smg h LYS 55 Ca -0.48 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.29 1smg h LYS 55 Cb 1.18 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.49 1smg h LYS 55 CO 0.64 0.00 -0.06 0.93 -0.57 0.00 0.00 179.45 180.38 1smg h GLU 56 N 0.00 -0.17 0.00 3.15 5.08 -2.01 -1.99 114.58 118.64 1smg h GLU 56 Ca 0.11 0.01 -0.10 0.00 -1.00 0.00 0.00 59.36 58.39 1smg h GLU 56 Cb 0.79 0.04 -0.01 0.00 0.50 0.00 0.00 28.75 30.06 1smg h GLU 56 CO -0.00 0.01 -0.46 0.93 -1.00 0.00 0.00 179.01 178.49 1smg h GLU 57 N -0.33 0.00 0.53 2.33 4.39 -1.63 -2.82 114.58 117.06 1smg h GLU 57 Ca -0.02 0.00 -0.03 0.00 0.34 0.00 0.00 59.36 59.66 1smg h GLU 57 Cb 0.27 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 28.92 1smg h GLU 57 CO 0.03 0.46 -0.25 1.25 -1.16 0.00 0.00 179.01 179.34 1smg h LEU 58 N 0.00 -0.60 -0.27 1.33 5.85 -1.11 0.17 115.31 120.68 1smg h LEU 58 Ca -0.00 -0.03 0.02 0.00 0.84 0.00 0.00 57.88 58.70 1smg h LEU 58 Cb 0.93 0.16 -0.02 0.00 0.37 0.00 0.00 40.66 42.09 1smg h LEU 58 CO 0.06 -0.34 0.13 0.44 -0.34 0.00 0.00 178.44 178.39 1smg h ASP 59 N -0.85 0.19 0.30 1.25 3.32 -1.39 -0.44 116.42 118.80 1smg h ASP 59 Ca -0.07 0.01 -0.01 0.00 0.02 0.00 0.00 57.03 56.98 1smg h ASP 59 Cb 0.60 -0.02 -0.00 0.00 0.22 0.00 0.00 39.33 40.13 1smg h ASP 59 CO 0.12 0.15 -0.06 0.00 -1.72 0.00 0.00 179.24 177.73 1smg h ALA 60 N 1.14 1.24 0.04 3.45 0.00 -1.44 -1.78 119.26 121.91 1smg h ALA 60 Ca 0.11 -0.06 -0.22 0.00 0.00 0.00 0.00 54.91 54.74 1smg h ALA 60 Cb 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1smg h ALA 60 CO -0.08 0.08 -1.02 0.82 0.00 0.00 0.00 179.25 179.05 1smg h ILE 61 N 0.00 1.58 -0.52 0.00 2.04 0.92 -3.27 117.51 118.25 1smg h ILE 61 Ca -0.00 -3.02 -0.03 0.00 1.00 0.00 0.00 64.86 62.81 1smg h ILE 61 Cb 0.23 2.73 -0.02 0.00 -0.74 0.00 0.00 36.82 39.02 1smg h ILE 61 CO 0.01 0.87 0.22 0.40 0.00 0.00 0.00 178.15 179.65 1smg h ILE 62 N 0.06 1.21 0.00 -0.67 2.04 -0.33 -0.54 117.51 119.27 1smg h ILE 62 Ca -0.06 -0.65 0.00 0.00 1.00 0.00 0.00 64.86 65.15 1smg h ILE 62 Cb 1.72 0.67 0.00 0.00 -0.74 0.00 0.00 36.82 38.47 1smg h ILE 62 CO 0.15 0.25 0.00 -1.84 0.00 0.00 0.00 178.15 176.71 1smg n GLU 63 N -4.54 0.01 -0.10 2.37 0.28 -1.16 -1.65 120.64 115.85 1smg n GLU 63 Ca 0.02 0.38 -0.10 0.00 -0.16 0.00 0.00 57.16 57.31 1smg n GLU 63 Cb 0.15 -1.53 -0.16 0.00 1.43 0.00 0.00 31.44 31.33 1smg n GLU 63 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 1smg n GLU 64 N -1.56 0.76 0.07 3.44 -0.58 -0.37 -4.36 120.64 118.04 1smg n GLU 64 Ca 0.02 -0.01 -0.07 0.00 -0.42 0.00 0.00 57.16 56.69 1smg n GLU 64 Cb 0.09 -1.51 -0.09 0.00 -0.57 0.00 0.00 31.44 29.36 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 1.68 -1.39 2.62 2.07 -0.50 -3.36 116.25 117.37 1smg h VAL 65 Ca -0.54 -3.27 -0.76 0.00 0.82 0.00 0.00 66.70 62.95 1smg h VAL 65 Cb 2.22 2.77 -0.15 0.00 -1.52 0.00 0.00 31.29 34.60 1smg h VAL 65 CO 0.03 0.94 2.01 0.47 0.02 0.00 0.00 177.57 181.04 1smg n ASP 66 N -3.41 5.08 0.11 0.57 8.00 -0.66 -4.71 116.55 121.53 1smg n ASP 66 Ca -0.00 -3.10 0.10 0.00 0.71 0.00 0.00 54.79 52.49 1smg n ASP 66 Cb 0.90 -1.48 0.45 0.00 -0.02 0.00 0.00 41.12 40.98 1smg n ASP 66 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1smg n GLU 67 N 3.95 0.14 -0.04 -1.24 -0.58 -1.26 -2.14 120.64 119.47 1smg n GLU 67 Ca 0.40 0.45 0.03 0.00 -0.42 0.00 0.00 57.16 57.62 1smg n GLU 67 Cb 0.37 -1.81 -0.14 0.00 -0.57 0.00 0.00 31.44 29.28 1smg n GLU 67 CO 0.00 0.00 0.00 -0.40 -0.48 0.00 0.00 177.13 176.25 1smg n ASP 68 N -2.09 0.71 -0.60 1.62 5.68 -1.26 -4.99 116.55 115.62 1smg n ASP 68 Ca 0.01 0.00 -0.05 0.00 -0.50 0.00 0.00 54.79 54.25 1smg n ASP 68 Cb 0.16 1.51 -0.00 0.00 -1.14 0.00 0.00 41.12 41.65 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 1.62 0.21 0.15 6.12 0.00 -0.91 -4.90 105.19 107.48 1smg n GLY 69 Ca -0.13 -0.67 0.13 0.00 0.00 0.00 0.00 46.02 45.35 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 0.00 1.61 4.64 -1.94 -3.46 113.55 114.40 1smg h SER 70 Ca -0.13 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.19 1smg h SER 70 Cb 1.02 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.11 1smg h SER 70 CO 0.15 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.72 1smg n GLY 71 N 0.56 0.49 3.02 -0.77 0.00 -1.26 -5.03 105.19 102.20 1smg n GLY 71 Ca 0.03 -0.50 -0.10 0.00 0.00 0.00 0.00 46.02 45.45 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 0.08 -0.04 2.61 -4.23 -1.26 -4.70 115.64 106.11 1smg s THR 72 Ca 0.00 -0.68 0.00 0.00 -1.18 0.00 0.00 61.69 59.83 1smg s THR 72 Cb 0.00 -0.29 -0.03 0.00 1.34 0.00 0.00 72.50 73.51 1smg s THR 72 CO 0.00 -0.37 -0.01 -0.63 -0.54 0.00 0.00 174.62 173.07 1smg s ILE 73 N -1.18 4.14 0.23 2.99 -1.09 -0.96 -4.96 121.20 120.38 1smg s ILE 73 Ca -0.13 -0.46 0.07 0.00 -2.23 0.00 0.00 60.65 57.90 1smg s ILE 73 Cb -0.08 -2.79 -0.05 0.00 -1.58 0.00 0.00 42.46 37.96 1smg s ILE 73 CO 0.00 0.49 -0.12 -1.81 -1.23 0.00 0.00 174.94 172.27 1smg s ASP 74 N -1.23 2.66 0.34 3.58 1.01 -1.26 -2.48 116.67 119.29 1smg s ASP 74 Ca 0.16 -1.08 0.13 0.00 0.71 0.00 0.00 52.55 52.47 1smg s ASP 74 Cb -0.11 -0.15 1.05 0.00 1.01 0.00 0.00 42.92 44.72 1smg s ASP 74 CO 0.06 -0.23 1.66 0.15 0.21 0.00 0.00 175.17 177.02 1smg h PHE 75 N 2.45 0.84 -0.50 4.23 3.57 -2.00 0.55 116.94 126.08 1smg h PHE 75 Ca -0.39 0.04 -0.00 0.00 3.53 0.00 0.00 57.97 61.15 1smg h PHE 75 Cb 1.23 -0.21 -0.02 0.00 2.79 0.00 0.00 35.95 39.73 1smg h PHE 75 CO 0.71 -0.20 0.30 0.93 -2.23 0.00 0.00 178.31 177.82 1smg h GLU 76 N 0.29 0.68 0.00 1.11 5.08 -1.96 -1.31 114.58 118.47 1smg h GLU 76 Ca 0.72 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 59.01 1smg h GLU 76 Cb 1.63 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 30.73 1smg h GLU 76 CO -0.62 0.50 0.00 0.93 -1.00 0.00 0.00 179.01 178.81 1smg h GLU 77 N 0.67 0.00 0.64 2.33 5.08 -0.37 -3.26 114.58 119.68 1smg h GLU 77 Ca 0.18 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.51 1smg h GLU 77 Cb -0.01 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.25 1smg h GLU 77 CO -0.03 0.00 -0.31 0.35 -1.00 0.00 0.00 179.01 178.02 1smg h PHE 78 N 0.00 -0.79 -1.52 4.33 3.57 0.23 -2.58 116.94 120.18 1smg h PHE 78 Ca 0.00 -0.02 0.46 0.00 3.53 0.00 0.00 57.97 61.94 1smg h PHE 78 Cb 0.56 0.26 -0.10 0.00 2.79 0.00 0.00 35.95 39.47 1smg h PHE 78 CO 0.00 -0.48 1.04 -0.07 -2.23 0.00 0.00 178.31 176.57 1smg h LEU 79 N -1.21 0.13 -0.10 0.59 3.38 -1.55 0.80 115.31 117.35 1smg h LEU 79 Ca -0.09 0.07 -0.05 0.00 0.09 0.00 0.00 57.88 57.90 1smg h LEU 79 Cb 0.67 0.06 -0.00 0.00 0.09 0.00 0.00 40.66 41.47 1smg h LEU 79 CO 0.14 -0.08 -0.12 0.58 0.09 0.00 0.00 178.44 179.06 1smg h VAL 80 N 0.05 1.37 -0.90 1.22 2.07 -1.62 -1.93 116.25 116.52 1smg h VAL 80 Ca 0.81 -1.31 0.17 0.00 0.82 0.00 0.00 66.70 67.19 1smg h VAL 80 Cb 2.90 2.02 -0.10 0.00 -1.52 0.00 0.00 31.29 34.59 1smg h VAL 80 CO -0.21 0.37 0.48 -0.03 0.02 0.00 0.00 177.57 178.21 1smg h MET 81 N -0.17 0.62 0.25 1.57 -1.53 0.10 0.15 114.93 115.91 1smg h MET 81 Ca 0.01 -0.04 -0.01 0.00 -3.44 0.00 0.00 59.70 56.22 1smg h MET 81 Cb 0.65 -0.14 0.00 0.00 -0.55 0.00 0.00 31.60 31.57 1smg h MET 81 CO 0.03 0.41 -0.12 0.52 0.14 0.00 0.00 176.91 177.89 1smg h MET 82 N 0.64 -0.32 0.00 0.39 2.86 -1.40 -3.01 114.93 114.08 1smg h MET 82 Ca 0.51 0.02 0.00 0.00 -2.06 0.00 0.00 59.70 58.17 1smg h MET 82 Cb 0.78 0.07 0.00 0.00 0.06 0.00 0.00 31.60 32.51 1smg h MET 82 CO -0.39 0.03 0.10 0.28 1.06 0.00 0.00 176.91 177.99 1smg h VAL 83 N -0.92 0.00 -0.19 -2.22 2.07 -0.91 0.36 116.25 114.44 1smg h VAL 83 Ca -0.03 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.53 1smg h VAL 83 Cb 0.50 0.46 -0.05 0.00 -1.52 0.00 0.00 31.29 30.67 1smg h VAL 83 CO 0.06 0.00 -0.13 0.03 0.02 0.00 0.00 177.57 177.55 1smg h ARG 84 N 0.00 -0.12 -0.18 1.57 3.08 -0.57 -3.36 114.38 114.80 1smg h ARG 84 Ca 0.00 0.01 -0.20 0.00 0.07 0.00 0.00 59.98 59.86 1smg h ARG 84 Cb 0.20 0.03 -0.29 0.00 0.08 0.00 0.00 29.97 29.99 1smg h ARG 84 CO 0.00 -0.08 -0.73 0.00 -1.07 0.00 0.00 179.97 178.09 1smg n GLN 85 N -5.28 1.19 0.00 0.04 0.00 -0.93 -4.87 117.38 107.52 1smg n GLN 85 Ca -0.02 -2.27 0.10 0.00 0.00 0.00 0.00 57.00 54.82 1smg n GLN 85 Cb 0.20 -0.48 -0.04 0.00 0.00 0.00 0.00 30.24 29.92 1smg n GLN 85 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1smg n MET 86 N -0.71 0.14 0.01 2.61 0.00 0.07 -4.35 117.12 114.90 1smg n MET 86 Ca -0.05 -0.11 -0.13 0.00 0.00 0.00 0.00 57.70 57.41 1smg n MET 86 Cb 0.86 -1.50 -0.09 0.00 0.00 0.00 0.00 33.22 32.49 1smg n MET 86 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 175.97 176.84 1smg h LYS 87 N 0.27 -0.05 -3.44 3.17 1.57 -1.82 -3.45 116.57 112.83 1smg h LYS 87 Ca 0.00 0.00 -0.25 0.00 -1.87 0.00 0.00 60.65 58.54 1smg h LYS 87 Cb 0.53 0.01 -0.31 0.00 0.08 0.00 0.00 32.23 32.54 1smg h LYS 87 CO 0.00 0.38 -0.65 -1.83 -0.57 0.00 0.00 179.45 176.78 1smg s GLU 88 N -4.40 0.05 -0.10 3.15 -1.05 -1.26 -5.01 118.70 110.07 1smg s GLU 88 Ca -0.15 0.22 0.19 0.00 -0.15 0.00 0.00 54.97 55.08 1smg s GLU 88 Cb 0.02 -0.12 0.72 0.00 -0.44 0.00 0.00 34.13 34.31 1smg s GLU 88 CO 0.65 -0.11 1.63 -3.47 0.95 0.00 0.00 175.26 174.91 1smg n ASP 89 N 3.77 4.71 -0.49 0.83 2.03 -1.26 -4.97 116.55 121.17 1smg n ASP 89 Ca -0.22 -2.41 0.06 0.00 0.52 0.00 0.00 54.79 52.74 1smg n ASP 89 Cb 0.54 -0.57 0.05 0.00 -0.72 0.00 0.00 41.12 40.42 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28