#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 -0.13 -0.33 0.00 1.04 -1.26 -5.14 113.70 107.89 1smg s SER 2 Ca 0.00 0.19 0.02 0.00 0.48 0.00 0.00 55.95 56.63 1smg s SER 2 Cb 0.00 1.10 0.19 0.00 0.10 0.00 0.00 66.02 67.41 1smg s SER 2 CO 0.00 -0.03 0.74 -0.32 0.98 0.00 0.00 173.24 174.61 1smg s MET 3 N 1.60 0.51 0.31 4.02 0.00 -1.26 -5.13 119.30 119.34 1smg s MET 3 Ca -0.04 0.19 -0.27 0.00 0.00 0.00 0.00 55.69 55.57 1smg s MET 3 Cb -0.02 0.15 -0.14 0.00 0.00 0.00 0.00 34.83 34.82 1smg s MET 3 CO -0.13 -0.85 0.90 0.25 0.00 0.00 0.00 175.02 175.18 1smg n THR 4 N 4.91 2.02 0.30 10.11 -2.24 -1.26 -4.79 114.28 123.33 1smg n THR 4 Ca 0.08 -0.50 0.17 0.00 -2.27 0.00 0.00 64.05 61.53 1smg n THR 4 Cb 0.57 -0.85 0.97 0.00 -2.10 0.00 0.00 70.33 68.91 1smg n THR 4 CO 0.00 0.00 0.00 -2.24 -0.57 0.00 0.00 175.07 172.26 1smg h ASP 5 N 1.68 0.00 -0.27 3.42 3.04 -2.01 -1.49 116.42 120.78 1smg h ASP 5 Ca -0.39 0.00 -0.02 0.00 -3.24 0.00 0.00 57.03 53.38 1smg h ASP 5 Cb 1.36 0.00 -0.02 0.00 -1.04 0.00 0.00 39.33 39.63 1smg h ASP 5 CO 0.59 0.03 0.12 1.56 -2.04 0.00 0.00 179.24 179.50 1smg h GLN 6 N 0.00 0.45 0.00 4.15 1.08 -1.99 -0.51 115.11 118.30 1smg h GLN 6 Ca -0.00 -0.05 0.00 0.00 -1.45 0.00 0.00 58.65 57.15 1smg h GLN 6 Cb 0.10 -0.09 0.00 0.00 -0.05 0.00 0.00 27.48 27.45 1smg h GLN 6 CO 0.00 0.38 0.00 1.96 -0.95 0.00 0.00 178.83 180.23 1smg h GLN 7 N 0.45 0.00 -0.27 1.46 4.20 -1.59 -2.33 115.11 117.03 1smg h GLN 7 Ca 0.11 0.00 -0.17 0.00 0.06 0.00 0.00 58.65 58.66 1smg h GLN 7 Cb 0.10 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 27.88 1smg h GLN 7 CO -0.01 0.00 -0.51 0.00 -0.67 0.00 0.00 178.83 177.64 1smg h ALA 8 N 2.17 0.60 0.14 3.87 0.00 -1.14 -1.76 119.26 123.13 1smg h ALA 8 Ca 0.00 -0.50 -0.33 0.00 0.00 0.00 0.00 54.91 54.08 1smg h ALA 8 Cb 0.66 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.35 1smg h ALA 8 CO 0.00 0.68 -1.69 0.93 0.00 0.00 0.00 179.25 179.17 1smg h GLU 9 N 0.59 0.29 0.44 0.00 3.07 -1.51 -2.65 114.58 114.80 1smg h GLU 9 Ca 0.02 -0.50 -0.02 0.00 -0.50 0.00 0.00 59.36 58.37 1smg h GLU 9 Cb 1.08 0.18 0.00 0.00 -0.84 0.00 0.00 28.75 29.18 1smg h GLU 9 CO 0.11 1.16 -0.21 0.00 -1.40 0.00 0.00 179.01 178.67 1smg h ALA 10 N 0.33 -0.59 -0.12 3.43 0.00 -1.47 -2.19 119.26 118.65 1smg h ALA 10 Ca -0.31 -0.18 -0.08 0.00 0.00 0.00 0.00 54.91 54.35 1smg h ALA 10 Cb 2.05 0.23 -0.01 0.00 0.00 0.00 0.00 17.79 20.06 1smg h ALA 10 CO 0.15 -0.73 -0.27 -0.09 0.00 0.00 0.00 179.25 178.31 1smg h ARG 11 N -0.79 0.22 -0.01 0.00 2.43 -1.49 -1.74 114.38 113.00 1smg h ARG 11 Ca -0.06 -0.07 -0.03 0.00 -0.81 0.00 0.00 59.98 59.01 1smg h ARG 11 Cb 0.55 -0.02 -0.00 0.00 -0.42 0.00 0.00 29.97 30.08 1smg h ARG 11 CO 0.10 0.48 -0.12 0.00 -1.51 0.00 0.00 179.97 178.92 1smg h ALA 12 N 1.53 1.79 0.01 2.80 0.00 -1.32 -2.44 119.26 121.63 1smg h ALA 12 Ca 0.03 -0.11 -0.28 0.00 0.00 0.00 0.00 54.91 54.55 1smg h ALA 12 Cb 0.59 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.31 1smg h ALA 12 CO 0.04 0.16 -1.59 0.35 0.00 0.00 0.00 179.25 178.21 1smg h PHE 13 N 0.01 0.04 -3.16 0.00 3.57 -0.82 -3.45 116.94 113.13 1smg h PHE 13 Ca 0.00 -0.03 -0.60 0.00 3.53 0.00 0.00 57.97 60.87 1smg h PHE 13 Cb 0.22 -0.00 -0.07 0.00 2.79 0.00 0.00 35.95 38.88 1smg h PHE 13 CO 0.00 1.05 -0.23 -0.51 -2.23 0.00 0.00 178.31 176.39 1smg s LEU 14 N -6.29 4.35 0.60 0.59 1.43 -0.71 -5.08 118.68 113.57 1smg s LEU 14 Ca -0.05 0.77 0.03 0.00 -1.03 0.00 0.00 54.13 53.86 1smg s LEU 14 Cb 0.08 -2.53 0.07 0.00 0.03 0.00 0.00 46.19 43.85 1smg s LEU 14 CO 0.82 0.17 0.82 -0.94 0.23 0.00 0.00 176.35 177.46 1smg s SER 15 N -0.15 4.97 0.61 2.29 1.04 -1.26 -4.76 113.70 116.43 1smg s SER 15 Ca 0.22 -0.38 0.33 0.00 0.48 0.00 0.00 55.95 56.60 1smg s SER 15 Cb -0.15 -0.28 1.97 0.00 0.10 0.00 0.00 66.02 67.66 1smg s SER 15 CO 0.09 -1.38 2.28 -0.08 0.98 0.00 0.00 173.24 175.13 1smg h GLU 16 N -0.03 0.00 0.07 4.02 4.81 -1.98 -1.14 114.58 120.33 1smg h GLU 16 Ca -0.37 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 58.86 1smg h GLU 16 Cb 1.28 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.66 1smg h GLU 16 CO 0.44 0.00 -0.03 0.93 -0.73 0.00 0.00 179.01 179.62 1smg h GLU 17 N 0.00 -0.09 0.41 1.92 5.08 -2.00 -2.13 114.58 117.77 1smg h GLU 17 Ca 0.00 0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.35 1smg h GLU 17 Cb 0.01 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.28 1smg h GLU 17 CO -0.00 0.34 -0.19 1.98 -1.00 0.00 0.00 179.01 180.14 1smg h MET 18 N -0.54 -0.53 -0.93 2.33 4.05 -1.80 -3.18 114.93 114.33 1smg h MET 18 Ca -0.01 0.04 0.27 0.00 -0.28 0.00 0.00 59.70 59.72 1smg h MET 18 Cb 0.47 0.12 -0.15 0.00 -0.80 0.00 0.00 31.60 31.24 1smg h MET 18 CO 0.02 -0.26 0.34 0.82 0.23 0.00 0.00 176.91 178.06 1smg h ILE 19 N -1.06 0.27 -0.56 1.77 2.04 -1.36 0.34 117.51 118.96 1smg h ILE 19 Ca -0.06 -0.07 0.11 0.00 1.00 0.00 0.00 64.86 65.84 1smg h ILE 19 Cb 0.51 0.03 -0.10 0.00 -0.74 0.00 0.00 36.82 36.52 1smg h ILE 19 CO 0.09 0.04 -0.09 0.00 0.00 0.00 0.00 178.15 178.19 1smg h ALA 20 N 1.83 0.43 0.28 1.87 0.00 -1.36 -0.61 119.26 121.71 1smg h ALA 20 Ca 0.63 0.20 -0.01 0.00 0.00 0.00 0.00 54.91 55.73 1smg h ALA 20 Cb 1.36 0.38 0.00 0.00 0.00 0.00 0.00 17.79 19.53 1smg h ALA 20 CO -0.67 -0.42 -0.14 0.93 0.00 0.00 0.00 179.25 178.95 1smg h GLU 21 N 0.04 -0.37 -0.04 0.00 5.08 -0.35 -1.87 114.58 117.07 1smg h GLU 21 Ca 0.28 0.03 0.01 0.00 -1.00 0.00 0.00 59.36 58.67 1smg h GLU 21 Cb 0.43 0.08 -0.00 0.00 0.50 0.00 0.00 28.75 29.76 1smg h GLU 21 CO -0.54 -0.16 0.41 0.74 -1.00 0.00 0.00 179.01 178.46 1smg h PHE 22 N -0.51 0.00 0.04 4.33 0.04 -0.81 -0.70 116.94 119.32 1smg h PHE 22 Ca -0.04 0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.73 1smg h PHE 22 Cb 0.38 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.53 1smg h PHE 22 CO -0.02 0.00 -0.02 -0.22 -0.60 0.00 0.00 178.31 177.45 1smg h LYS 23 N 0.00 -0.06 -0.24 1.51 1.63 -0.27 -1.80 116.57 117.35 1smg h LYS 23 Ca 0.02 0.00 0.07 0.00 -0.85 0.00 0.00 60.65 59.89 1smg h LYS 23 Cb 0.84 0.01 -0.01 0.00 -0.60 0.00 0.00 32.23 32.47 1smg h LYS 23 CO -0.00 0.20 0.22 0.00 -3.45 0.00 0.00 179.45 176.43 1smg h ALA 24 N 0.63 1.97 0.01 5.00 0.00 -1.17 -1.77 119.26 123.93 1smg h ALA 24 Ca -0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 54.91 54.83 1smg h ALA 24 Cb 0.29 0.02 0.01 0.00 0.00 0.00 0.00 17.79 18.10 1smg h ALA 24 CO 0.01 -0.35 -0.25 0.00 0.00 0.00 0.00 179.25 178.66 1smg h ALA 25 N 1.77 0.02 0.46 0.00 0.00 -1.45 -2.38 119.26 117.68 1smg h ALA 25 Ca 0.11 -0.49 -0.02 0.00 0.00 0.00 0.00 54.91 54.52 1smg h ALA 25 Cb 0.56 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1smg h ALA 25 CO -0.00 0.09 -0.24 0.35 0.00 0.00 0.00 179.25 179.44 1smg h PHE 26 N -0.57 -0.64 0.00 0.00 3.57 -0.52 -1.66 116.94 117.12 1smg h PHE 26 Ca -0.03 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.45 1smg h PHE 26 Cb 1.05 0.22 0.00 0.00 2.79 0.00 0.00 35.95 40.00 1smg h PHE 26 CO 0.20 -0.38 0.15 -0.44 -2.23 0.00 0.00 178.31 175.61 1smg h ASP 27 N -0.65 0.00 0.05 0.41 5.19 -1.52 -1.48 116.42 118.42 1smg h ASP 27 Ca -0.06 0.00 -0.00 0.00 -0.62 0.00 0.00 57.03 56.34 1smg h ASP 27 Cb 0.50 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.01 1smg h ASP 27 CO 0.09 0.00 -0.02 -0.03 -3.12 0.00 0.00 179.24 176.16 1smg h MET 28 N 0.00 -0.07 -0.00 3.56 1.85 -0.76 -3.05 114.93 116.45 1smg h MET 28 Ca 0.00 0.00 0.00 0.00 -0.61 0.00 0.00 59.70 59.09 1smg h MET 28 Cb 0.31 0.02 0.00 0.00 0.43 0.00 0.00 31.60 32.35 1smg h MET 28 CO 0.00 0.48 -0.00 1.19 -0.40 0.00 0.00 176.91 178.18 1smg n PHE 29 N -4.85 0.00 -2.26 1.39 3.01 -0.63 -3.73 117.46 110.39 1smg n PHE 29 Ca -0.09 0.00 -0.34 0.00 1.01 0.00 0.00 57.45 58.04 1smg n PHE 29 Cb 0.29 -0.09 0.02 0.00 -0.01 0.00 0.00 39.48 39.69 1smg n PHE 29 CO 0.00 0.00 0.00 -3.47 1.01 0.00 0.00 176.76 174.30 1smg n ASP 30 N -1.08 6.13 0.00 4.37 2.03 -0.75 -4.71 116.55 122.55 1smg n ASP 30 Ca 0.21 -3.77 0.10 0.00 0.52 0.00 0.00 54.79 51.85 1smg n ASP 30 Cb 0.15 -0.78 0.46 0.00 -0.72 0.00 0.00 41.12 40.23 1smg n ASP 30 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1smg n ALA 31 N -0.47 1.98 0.10 -1.67 0.00 -1.24 -2.74 120.51 116.47 1smg n ALA 31 Ca 0.46 -0.08 -0.05 0.00 0.00 0.00 0.00 53.44 53.76 1smg n ALA 31 Cb 0.43 -1.32 0.08 0.00 0.00 0.00 0.00 19.45 18.64 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 0.18 0.00 0.00 3.32 -1.92 -3.47 116.42 114.53 1smg h ASP 32 Ca 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 57.03 56.93 1smg h ASP 32 Cb 0.26 -0.05 0.00 0.00 0.22 0.00 0.00 39.33 39.75 1smg h ASP 32 CO 0.00 0.83 0.00 0.61 -1.72 0.00 0.00 179.24 178.96 1smg n GLY 33 N 0.49 0.74 0.17 2.75 0.00 -1.11 -4.92 105.19 103.32 1smg n GLY 33 Ca -0.02 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.13 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 0.00 0.00 -0.02 0.00 -1.91 -3.45 103.07 97.69 1smg h GLY 34 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1smg h GLY 34 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.15 1smg n GLY 35 N 0.09 0.57 3.55 4.60 0.00 -1.26 -5.03 105.19 107.71 1smg n GLY 35 Ca 0.02 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.91 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 -3.00 -0.48 0.20 1.61 1.47 -1.26 -4.56 116.67 110.65 1smg s ASP 36 Ca 0.00 0.47 0.06 0.00 1.18 0.00 0.00 52.55 54.26 1smg s ASP 36 Cb 0.00 0.40 -0.04 0.00 -0.34 0.00 0.00 42.92 42.95 1smg s ASP 36 CO 0.00 -0.48 0.15 -0.51 0.68 0.00 0.00 175.17 175.01 1smg s ILE 37 N -1.40 4.41 0.30 2.11 -1.16 -0.98 -4.85 121.20 119.63 1smg s ILE 37 Ca -0.04 -1.24 -0.29 0.00 -0.51 0.00 0.00 60.65 58.57 1smg s ILE 37 Cb -0.00 -3.31 -0.09 0.00 0.61 0.00 0.00 42.46 39.67 1smg s ILE 37 CO 0.03 -0.21 1.10 -0.44 -2.81 0.00 0.00 174.94 172.62 1smg s SER 38 N -3.40 7.18 0.66 4.50 0.01 -1.26 -2.43 113.70 118.96 1smg s SER 38 Ca 0.32 2.27 0.40 0.00 1.31 0.00 0.00 55.95 60.24 1smg s SER 38 Cb -0.09 -2.62 2.16 0.00 0.21 0.00 0.00 66.02 65.67 1smg s SER 38 CO 0.24 -0.21 2.23 0.71 0.41 0.00 0.00 173.24 176.62 1smg h THR 39 N 2.99 0.02 -0.40 1.44 1.35 -1.95 -1.22 112.91 115.13 1smg h THR 39 Ca -0.47 0.00 -0.01 0.00 -0.55 0.00 0.00 66.41 65.38 1smg h THR 39 Cb 1.21 0.89 -0.02 0.00 -1.73 0.00 0.00 68.15 68.51 1smg h THR 39 CO 0.66 0.00 0.21 0.11 -0.25 0.00 0.00 175.52 176.25 1smg h LYS 40 N 0.00 0.57 0.00 4.72 1.57 -1.98 -1.64 116.57 119.81 1smg h LYS 40 Ca 0.00 -0.08 -0.00 0.00 -1.87 0.00 0.00 60.65 58.70 1smg h LYS 40 Cb 0.22 -0.11 -0.00 0.00 0.08 0.00 0.00 32.23 32.43 1smg h LYS 40 CO -0.00 0.48 -0.01 0.00 -0.57 0.00 0.00 179.45 179.36 1smg h ALA 41 N 1.06 1.00 -0.53 3.86 0.00 -1.60 -2.97 119.26 120.07 1smg h ALA 41 Ca 0.14 -0.01 0.14 0.00 0.00 0.00 0.00 54.91 55.18 1smg h ALA 41 Cb 0.09 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 1smg h ALA 41 CO -0.02 0.01 0.38 1.25 0.00 0.00 0.00 179.25 180.87 1smg h LEU 42 N 0.00 0.08 -0.67 0.00 5.85 -1.13 0.13 115.31 119.57 1smg h LEU 42 Ca -0.00 0.00 0.09 0.00 0.84 0.00 0.00 57.88 58.81 1smg h LEU 42 Cb 0.64 -0.01 -0.07 0.00 0.37 0.00 0.00 40.66 41.59 1smg h LEU 42 CO 0.00 0.04 0.31 1.23 -0.34 0.00 0.00 178.44 179.69 1smg h GLY 43 N 0.08 0.98 2.00 3.75 0.00 -1.57 0.27 103.07 108.58 1smg h GLY 43 Ca 0.25 -0.19 -0.04 0.00 0.00 0.00 0.00 47.33 47.36 1smg h GLY 43 CO -0.02 0.04 -0.17 -0.84 0.00 0.00 0.00 176.54 175.55 1smg h THR 44 N 0.54 0.35 -0.14 4.70 2.02 -1.21 -3.05 112.91 116.12 1smg h THR 44 Ca 0.33 -1.17 -0.13 0.00 0.77 0.00 0.00 66.41 66.21 1smg h THR 44 Cb 0.35 1.90 -0.01 0.00 -1.74 0.00 0.00 68.15 68.65 1smg h THR 44 CO -0.27 0.17 -0.48 0.58 0.37 0.00 0.00 175.52 175.89 1smg h VAL 45 N 0.00 1.33 -0.37 3.16 2.07 0.09 -0.83 116.25 121.70 1smg h VAL 45 Ca -0.00 -1.70 -0.10 0.00 0.82 0.00 0.00 66.70 65.72 1smg h VAL 45 Cb 0.89 1.75 -0.02 0.00 -1.52 0.00 0.00 31.29 32.40 1smg h VAL 45 CO 0.02 0.51 -0.19 0.24 0.02 0.00 0.00 177.57 178.18 1smg h MET 46 N 0.29 0.70 0.00 1.57 2.86 -1.05 -2.65 114.93 116.65 1smg h MET 46 Ca 0.02 -0.26 -0.18 0.00 -2.06 0.00 0.00 59.70 57.21 1smg h MET 46 Cb 0.95 -0.05 -0.03 0.00 0.06 0.00 0.00 31.60 32.54 1smg h MET 46 CO 0.08 0.84 -0.94 0.07 1.06 0.00 0.00 176.91 178.03 1smg h ARG 47 N 0.63 0.00 0.38 1.72 0.11 -1.34 0.21 114.38 116.08 1smg h ARG 47 Ca 0.10 0.00 -0.02 0.00 0.10 0.00 0.00 59.98 60.16 1smg h ARG 47 Cb 0.66 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.74 1smg h ARG 47 CO 0.05 0.76 -0.18 1.98 0.10 0.00 0.00 179.97 182.67 1smg h MET 48 N 0.00 -0.49 0.00 0.08 4.05 -0.94 -3.33 114.93 114.29 1smg h MET 48 Ca -0.04 0.03 0.00 0.00 -0.28 0.00 0.00 59.70 59.41 1smg h MET 48 Cb 1.66 0.11 0.00 0.00 -0.80 0.00 0.00 31.60 32.57 1smg h MET 48 CO 0.10 -0.22 0.00 1.28 0.23 0.00 0.00 176.91 178.30 1smg n LEU 49 N -5.23 0.00 0.00 3.39 4.77 -1.02 -4.88 117.00 114.04 1smg n LEU 49 Ca -0.10 0.89 0.00 0.00 -0.03 0.00 0.00 56.01 56.77 1smg n LEU 49 Cb 0.27 -0.39 0.00 0.00 -2.33 0.00 0.00 43.42 40.97 1smg n LEU 49 CO 0.33 -0.39 0.00 0.61 -1.33 0.00 0.00 177.39 176.61 1smg n GLY 50 N -0.91 0.00 3.17 -0.72 0.00 -1.21 -5.14 105.19 100.38 1smg n GLY 50 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.90 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 0.00 0.50 -0.40 1.61 0.74 0.06 -5.03 119.66 117.15 1smg s GLN 51 Ca 0.00 -0.11 0.08 0.00 0.05 0.00 0.00 55.36 55.38 1smg s GLN 51 Cb 0.00 0.22 0.27 0.00 1.10 0.00 0.00 33.01 34.61 1smg s GLN 51 CO 0.00 -0.12 0.64 0.27 -0.55 0.00 0.00 175.29 175.53 1smg n ASN 52 N 1.79 -0.23 -4.85 6.67 0.23 -1.26 -2.59 115.26 115.01 1smg n ASN 52 Ca -0.20 -2.89 -0.29 0.00 -0.53 0.00 0.00 54.58 50.68 1smg n ASN 52 Cb 0.56 -0.18 0.10 0.00 -2.08 0.00 0.00 39.78 38.19 1smg n ASN 52 CO 0.00 0.00 0.00 -2.16 -0.93 0.00 0.00 177.26 174.17 1smg s PRO 53 N -1.11 1.70 0.40 -0.53 0.04 -1.26 -5.04 135.00 129.20 1smg s PRO 53 Ca 0.35 0.21 -0.20 0.00 0.04 0.00 0.00 61.00 61.40 1smg s PRO 53 Cb 0.22 -1.91 -0.10 0.00 0.04 0.00 0.00 34.50 32.75 1smg s PRO 53 CO -0.12 -1.80 0.89 -0.08 0.04 0.00 0.00 177.00 175.94 1smg s THR 54 N -3.45 4.46 0.62 1.26 -1.32 -1.26 -4.90 115.64 111.05 1smg s THR 54 Ca 0.62 1.36 0.30 0.00 -1.21 0.00 0.00 61.69 62.76 1smg s THR 54 Cb -0.12 -3.61 0.35 0.00 -1.51 0.00 0.00 72.50 67.60 1smg s THR 54 CO 0.51 -0.27 1.96 0.11 -2.21 0.00 0.00 174.62 174.72 1smg h LYS 55 N 2.03 0.00 -0.74 7.08 6.56 -1.98 -0.01 116.57 129.51 1smg h LYS 55 Ca -0.49 0.00 0.04 0.00 -1.06 0.00 0.00 60.65 59.14 1smg h LYS 55 Cb 1.18 0.00 -0.05 0.00 -0.57 0.00 0.00 32.23 32.79 1smg h LYS 55 CO 0.62 0.00 0.46 1.49 -2.06 0.00 0.00 179.45 179.96 1smg h GLU 56 N 0.00 0.86 0.00 3.15 4.22 -2.01 -1.55 114.58 119.26 1smg h GLU 56 Ca 0.10 -0.05 -0.04 0.00 0.08 0.00 0.00 59.36 59.45 1smg h GLU 56 Cb 0.81 -0.19 -0.01 0.00 0.50 0.00 0.00 28.75 29.86 1smg h GLU 56 CO -0.00 0.57 -0.69 1.49 -2.18 0.00 0.00 179.01 178.20 1smg h GLU 57 N 0.89 0.00 0.16 1.92 4.57 -1.39 -3.28 114.58 117.45 1smg h GLU 57 Ca 0.30 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.48 1smg h GLU 57 Cb 0.05 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.64 1smg h GLU 57 CO -0.12 0.13 -0.08 1.25 -1.18 0.00 0.00 179.01 179.00 1smg h LEU 58 N 0.00 -0.18 -0.73 1.64 6.46 -0.83 -0.91 115.31 120.76 1smg h LEU 58 Ca -0.03 0.01 0.15 0.00 -0.12 0.00 0.00 57.88 57.89 1smg h LEU 58 Cb 1.16 0.05 -0.14 0.00 -0.73 0.00 0.00 40.66 41.00 1smg h LEU 58 CO 0.02 -0.07 -0.15 0.44 -0.62 0.00 0.00 178.44 178.06 1smg h ASP 59 N -0.34 -0.62 -0.99 1.25 3.32 -1.49 0.59 116.42 118.13 1smg h ASP 59 Ca -0.02 0.21 0.06 0.00 0.02 0.00 0.00 57.03 57.30 1smg h ASP 59 Cb 0.16 0.43 -0.06 0.00 0.22 0.00 0.00 39.33 40.08 1smg h ASP 59 CO 0.04 -0.23 0.64 0.00 -1.72 0.00 0.00 179.24 177.97 1smg h ALA 60 N 1.72 1.40 0.33 3.45 0.00 -1.62 -2.36 119.26 122.18 1smg h ALA 60 Ca 0.36 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.23 1smg h ALA 60 Cb 0.56 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1smg h ALA 60 CO -0.73 0.47 -0.25 0.82 0.00 0.00 0.00 179.25 179.55 1smg h ILE 61 N 1.19 0.48 -1.04 0.00 2.04 0.16 -1.34 117.51 119.00 1smg h ILE 61 Ca 0.42 0.00 0.27 0.00 1.00 0.00 0.00 64.86 66.54 1smg h ILE 61 Cb 0.12 0.48 -0.09 0.00 -0.74 0.00 0.00 36.82 36.59 1smg h ILE 61 CO -0.16 0.00 0.67 0.40 0.00 0.00 0.00 178.15 179.06 1smg h ILE 62 N -0.58 0.53 -0.51 -0.67 2.04 -0.79 0.44 117.51 117.97 1smg h ILE 62 Ca -0.03 -0.13 -0.11 0.00 1.00 0.00 0.00 64.86 65.59 1smg h ILE 62 Cb 0.50 0.11 -0.02 0.00 -0.74 0.00 0.00 36.82 36.67 1smg h ILE 62 CO -0.00 0.07 -0.12 -0.08 0.00 0.00 0.00 178.15 178.01 1smg h GLU 63 N 0.38 0.97 -0.01 2.37 4.81 -0.89 -2.03 114.58 120.19 1smg h GLU 63 Ca 0.59 -0.36 0.00 0.00 -0.13 0.00 0.00 59.36 59.46 1smg h GLU 63 Cb 1.51 -0.06 0.00 0.00 0.63 0.00 0.00 28.75 30.83 1smg h GLU 63 CO -0.28 1.03 -0.08 0.39 -0.73 0.00 0.00 179.01 179.33 1smg n GLU 64 N -4.14 1.08 -0.07 1.92 1.02 0.12 -3.68 120.64 116.89 1smg n GLU 64 Ca 0.01 -0.48 -0.09 0.00 -0.02 0.00 0.00 57.16 56.59 1smg n GLU 64 Cb 0.40 -1.49 -0.15 0.00 -0.02 0.00 0.00 31.44 30.18 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 -0.54 1.44 -2.73 2.62 0.31 0.77 -4.59 118.33 115.60 1smg n VAL 65 Ca 0.17 -0.83 -0.43 0.00 -0.01 0.00 0.00 64.34 63.24 1smg n VAL 65 Cb 0.29 -0.67 0.00 0.00 -0.91 0.00 0.00 33.84 32.55 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 -2.85 5.13 -0.23 4.52 9.92 -0.81 -4.77 116.55 127.46 1smg n ASP 66 Ca -0.26 -3.00 -0.08 0.00 -0.53 0.00 0.00 54.79 50.92 1smg n ASP 66 Cb 1.10 -1.57 0.05 0.00 -0.64 0.00 0.00 41.12 40.07 1smg n ASP 66 CO 0.00 0.00 0.00 -0.33 0.13 0.00 0.00 177.20 177.00 1smg h GLU 67 N 6.79 1.09 0.00 -1.24 4.39 -1.83 -2.47 114.58 121.31 1smg h GLU 67 Ca 0.36 -0.29 0.00 0.00 0.34 0.00 0.00 59.36 59.76 1smg h GLU 67 Cb 0.80 -0.13 0.00 0.00 -0.10 0.00 0.00 28.75 29.33 1smg h GLU 67 CO 1.38 1.01 -0.17 0.38 -1.16 0.00 0.00 179.01 180.44 1smg h ASP 68 N 1.02 0.00 -1.76 1.42 3.04 -1.98 -3.47 116.42 114.69 1smg h ASP 68 Ca 0.20 -0.02 -0.24 0.00 -3.24 0.00 0.00 57.03 53.73 1smg h ASP 68 Cb 0.45 0.00 -0.01 0.00 -1.04 0.00 0.00 39.33 38.73 1smg h ASP 68 CO 0.01 0.01 -0.31 0.61 -2.04 0.00 0.00 179.24 177.53 1smg n GLY 69 N 1.19 -0.11 0.19 7.15 0.00 -0.93 -4.89 105.19 107.78 1smg n GLY 69 Ca 0.04 -0.38 -0.02 0.00 0.00 0.00 0.00 46.02 45.66 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 -0.05 0.21 0.00 1.61 4.64 -1.91 -3.46 113.55 114.59 1smg h SER 70 Ca -0.28 -0.09 0.00 0.00 -0.47 0.00 0.00 61.79 60.94 1smg h SER 70 Cb 1.21 -0.06 0.00 0.00 -0.31 0.00 0.00 62.40 63.24 1smg h SER 70 CO 0.33 0.64 0.00 0.61 -0.87 0.00 0.00 176.83 177.54 1smg n GLY 71 N -0.11 0.94 3.04 -0.77 0.00 -1.26 -5.09 105.19 101.93 1smg n GLY 71 Ca -0.02 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.91 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 0.12 -0.13 2.61 -4.23 -1.26 -4.71 115.64 106.04 1smg s THR 72 Ca 0.00 -1.03 -0.07 0.00 -1.18 0.00 0.00 61.69 59.41 1smg s THR 72 Cb 0.00 -0.56 -0.04 0.00 1.34 0.00 0.00 72.50 73.24 1smg s THR 72 CO 0.00 -0.57 0.13 -0.63 -0.54 0.00 0.00 174.62 173.01 1smg s ILE 73 N -1.97 5.43 0.43 2.99 -1.09 -1.02 -4.95 121.20 121.02 1smg s ILE 73 Ca -0.11 0.18 0.06 0.00 -2.23 0.00 0.00 60.65 58.55 1smg s ILE 73 Cb -0.06 -3.38 -0.06 0.00 -1.58 0.00 0.00 42.46 37.38 1smg s ILE 73 CO -0.02 0.60 0.01 -1.81 -1.23 0.00 0.00 174.94 172.49 1smg s ASP 74 N -0.87 3.90 0.25 3.58 1.11 -1.26 -2.31 116.67 121.08 1smg s ASP 74 Ca 0.14 -1.44 -0.04 0.00 0.18 0.00 0.00 52.55 51.40 1smg s ASP 74 Cb -0.12 -0.18 0.51 0.00 1.07 0.00 0.00 42.92 44.19 1smg s ASP 74 CO 0.03 -0.55 1.67 0.15 1.18 0.00 0.00 175.17 177.65 1smg h PHE 75 N 1.68 0.22 -0.89 4.23 3.57 -2.00 0.41 116.94 124.17 1smg h PHE 75 Ca -0.44 0.05 0.03 0.00 3.53 0.00 0.00 57.97 61.13 1smg h PHE 75 Cb 1.26 0.03 -0.05 0.00 2.79 0.00 0.00 35.95 39.97 1smg h PHE 75 CO 0.91 -0.15 0.58 0.93 -2.23 0.00 0.00 178.31 178.36 1smg h GLU 76 N 0.22 1.11 0.00 1.11 5.08 -1.97 -0.13 114.58 120.00 1smg h GLU 76 Ca 0.44 -0.07 0.00 0.00 -1.00 0.00 0.00 59.36 58.74 1smg h GLU 76 Cb 0.80 -0.25 0.00 0.00 0.50 0.00 0.00 28.75 29.80 1smg h GLU 76 CO -0.58 0.73 0.00 0.93 -1.00 0.00 0.00 179.01 179.10 1smg h GLU 77 N 1.14 0.00 0.62 2.33 5.08 -0.66 -3.32 114.58 119.78 1smg h GLU 77 Ca 0.34 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.67 1smg h GLU 77 Cb -0.04 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.22 1smg h GLU 77 CO -0.09 0.00 -0.30 0.35 -1.00 0.00 0.00 179.01 177.97 1smg h PHE 78 N 0.00 -0.77 -0.65 4.33 3.57 0.12 -2.81 116.94 120.72 1smg h PHE 78 Ca 0.00 -0.02 0.19 0.00 3.53 0.00 0.00 57.97 61.67 1smg h PHE 78 Cb 0.71 0.26 -0.03 0.00 2.79 0.00 0.00 35.95 39.68 1smg h PHE 78 CO 0.00 -0.48 0.72 -0.07 -2.23 0.00 0.00 178.31 176.24 1smg h LEU 79 N -1.18 0.00 -0.12 0.59 3.38 -1.62 0.17 115.31 116.52 1smg h LEU 79 Ca -0.09 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.83 1smg h LEU 79 Cb 0.64 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.39 1smg h LEU 79 CO 0.14 0.00 -0.12 0.58 0.09 0.00 0.00 178.44 179.13 1smg h VAL 80 N 0.00 1.35 -0.35 1.22 2.07 -1.61 -2.42 116.25 116.52 1smg h VAL 80 Ca 0.31 -1.28 0.04 0.00 0.82 0.00 0.00 66.70 66.58 1smg h VAL 80 Cb 1.74 1.93 -0.02 0.00 -1.52 0.00 0.00 31.29 33.42 1smg h VAL 80 CO -0.00 0.37 0.23 -0.03 0.02 0.00 0.00 177.57 178.16 1smg h MET 81 N -0.09 0.29 0.41 1.57 1.85 -0.49 0.88 114.93 119.35 1smg h MET 81 Ca 0.02 -0.02 -0.02 0.00 -0.61 0.00 0.00 59.70 59.07 1smg h MET 81 Cb 0.65 -0.07 0.00 0.00 0.43 0.00 0.00 31.60 32.62 1smg h MET 81 CO 0.03 0.19 -0.20 0.52 -0.40 0.00 0.00 176.91 177.06 1smg h MET 82 N 0.30 -0.53 0.00 0.39 2.07 -1.38 -3.10 114.93 112.68 1smg h MET 82 Ca 0.15 0.04 0.00 0.00 -2.07 0.00 0.00 59.70 57.81 1smg h MET 82 Cb 0.21 0.12 0.00 0.00 -1.87 0.00 0.00 31.60 30.06 1smg h MET 82 CO -0.03 -0.35 0.00 0.28 1.07 0.00 0.00 176.91 177.88 1smg n VAL 83 N -5.05 1.56 0.07 -2.22 0.31 -0.92 -1.39 118.33 110.68 1smg n VAL 83 Ca -0.07 0.42 -0.02 0.00 -0.01 0.00 0.00 64.34 64.66 1smg n VAL 83 Cb 0.22 -1.33 0.24 0.00 -0.91 0.00 0.00 33.84 32.05 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 0.34 0.00 5.55 2.43 -0.74 -3.08 114.38 118.88 1smg h ARG 84 Ca 0.00 -0.13 0.00 0.00 -0.81 0.00 0.00 59.98 59.04 1smg h ARG 84 Cb 0.10 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 29.63 1smg h ARG 84 CO 0.00 0.61 -0.02 1.04 -1.51 0.00 0.00 179.97 180.09 1smg n GLN 85 N -4.11 5.52 0.08 0.20 1.13 -0.93 -4.66 117.38 114.62 1smg n GLN 85 Ca -0.01 0.00 0.12 0.00 -1.94 0.00 0.00 57.00 55.17 1smg n GLN 85 Cb 0.41 -0.41 0.06 0.00 0.11 0.00 0.00 30.24 30.41 1smg n GLN 85 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1smg n MET 86 N -0.81 0.46 -0.35 -1.09 0.00 -0.49 -3.99 117.12 110.85 1smg n MET 86 Ca 0.00 0.09 0.14 0.00 0.00 0.00 0.00 57.70 57.93 1smg n MET 86 Cb 0.00 -1.75 0.34 0.00 0.00 0.00 0.00 33.22 31.81 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 0.00 0.70 0.00 3.17 1.57 -1.75 -3.37 116.57 116.90 1smg h LYS 87 Ca 0.00 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1smg h LYS 87 Cb 0.88 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 33.03 1smg h LYS 87 CO 0.00 0.46 0.00 0.39 -0.57 0.00 0.00 179.45 179.73 1smg n GLU 88 N -4.77 0.00 -2.41 3.15 -0.58 -1.26 -5.07 120.64 109.70 1smg n GLU 88 Ca 0.24 0.00 -0.02 0.00 -0.42 0.00 0.00 57.16 56.96 1smg n GLU 88 Cb 0.61 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.48 1smg n GLU 88 CO 0.00 0.00 0.00 -3.47 -0.48 0.00 0.00 177.13 173.18 1smg n ASP 89 N 0.00 -6.37 0.00 1.62 2.03 -1.26 -5.17 116.55 107.40 1smg n ASP 89 Ca 0.00 0.84 0.00 0.00 0.52 0.00 0.00 54.79 56.15 1smg n ASP 89 Cb 0.00 -4.18 0.00 0.00 -0.72 0.00 0.00 41.12 36.22 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28