#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 -3.62 0.00 2.88 -1.26 -5.12 113.62 106.51 1smg n SER 2 Ca 0.00 -0.07 -0.24 0.00 -1.33 0.00 0.00 58.87 57.23 1smg n SER 2 Cb 0.00 0.00 -0.17 0.00 -0.75 0.00 0.00 64.21 63.29 1smg n SER 2 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1smg s MET 3 N 2.58 0.03 0.41 -1.46 0.00 -1.26 -5.13 119.30 114.47 1smg s MET 3 Ca 0.00 0.06 -0.24 0.00 0.00 0.00 0.00 55.69 55.51 1smg s MET 3 Cb 0.00 -1.43 -0.09 0.00 0.00 0.00 0.00 34.83 33.31 1smg s MET 3 CO 0.00 -0.58 1.09 0.95 0.00 0.00 0.00 175.02 176.48 1smg s THR 4 N 2.16 3.51 0.11 3.16 -4.23 -1.26 -4.93 115.64 114.15 1smg s THR 4 Ca 0.03 1.18 -0.15 0.00 -1.18 0.00 0.00 61.69 61.57 1smg s THR 4 Cb -0.15 -3.62 -0.07 0.00 1.34 0.00 0.00 72.50 70.00 1smg s THR 4 CO -0.08 0.03 1.45 0.44 -0.54 0.00 0.00 174.62 175.92 1smg h ASP 5 N 2.47 0.75 -0.95 3.99 5.19 -2.00 -0.71 116.42 125.15 1smg h ASP 5 Ca -0.48 -0.44 0.09 0.00 -0.62 0.00 0.00 57.03 55.57 1smg h ASP 5 Cb 1.22 -0.21 -0.07 0.00 0.18 0.00 0.00 39.33 40.45 1smg h ASP 5 CO 0.62 1.03 0.59 1.56 -3.12 0.00 0.00 179.24 179.92 1smg h GLN 6 N 0.47 0.98 0.00 3.56 4.20 -2.01 0.13 115.11 122.44 1smg h GLN 6 Ca 0.06 -0.06 -0.03 0.00 0.06 0.00 0.00 58.65 58.68 1smg h GLN 6 Cb 0.79 -0.22 -0.00 0.00 0.30 0.00 0.00 27.48 28.34 1smg h GLN 6 CO 0.06 0.65 -0.13 1.96 -0.67 0.00 0.00 178.83 180.69 1smg h GLN 7 N 1.01 0.00 -0.11 1.46 4.20 -1.89 -2.98 115.11 116.79 1smg h GLN 7 Ca 0.44 0.00 -0.15 0.00 0.06 0.00 0.00 58.65 59.01 1smg h GLN 7 Cb 0.32 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.09 1smg h GLN 7 CO -0.22 0.13 -0.56 0.00 -0.67 0.00 0.00 178.83 177.51 1smg h ALA 8 N 1.87 0.84 0.01 3.87 0.00 0.79 -2.39 119.26 124.23 1smg h ALA 8 Ca -0.00 -0.52 -0.22 0.00 0.00 0.00 0.00 54.91 54.17 1smg h ALA 8 Cb 1.04 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.71 1smg h ALA 8 CO 0.02 0.70 -1.09 1.05 0.00 0.00 0.00 179.25 179.93 1smg h GLU 9 N 0.26 0.02 0.53 0.00 4.11 -1.28 -2.07 114.58 116.15 1smg h GLU 9 Ca 0.00 -0.03 -0.03 0.00 0.07 0.00 0.00 59.36 59.38 1smg h GLU 9 Cb 1.06 0.01 0.01 0.00 0.50 0.00 0.00 28.75 30.33 1smg h GLU 9 CO 0.09 0.96 -0.26 0.00 0.07 0.00 0.00 179.01 179.88 1smg h ALA 10 N 0.97 -0.73 -0.34 1.06 0.00 -1.43 -1.95 119.26 116.84 1smg h ALA 10 Ca -0.05 -0.16 -0.08 0.00 0.00 0.00 0.00 54.91 54.63 1smg h ALA 10 Cb 1.81 0.28 -0.02 0.00 0.00 0.00 0.00 17.79 19.86 1smg h ALA 10 CO 0.13 -0.68 -0.11 0.00 0.00 0.00 0.00 179.25 178.59 1smg h ARG 11 N -1.16 0.58 -0.11 0.00 3.08 -1.58 -0.71 114.38 114.48 1smg h ARG 11 Ca -0.07 -0.17 -0.04 0.00 0.07 0.00 0.00 59.98 59.77 1smg h ARG 11 Cb 0.55 -0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.53 1smg h ARG 11 CO 0.12 0.68 -0.12 0.00 -1.07 0.00 0.00 179.97 179.59 1smg h ALA 12 N 1.35 1.61 0.00 0.04 0.00 -1.42 -2.53 119.26 118.31 1smg h ALA 12 Ca 0.10 -0.17 -0.18 0.00 0.00 0.00 0.00 54.91 54.66 1smg h ALA 12 Cb 0.51 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.20 1smg h ALA 12 CO 0.03 0.29 -1.30 0.35 0.00 0.00 0.00 179.25 178.62 1smg h PHE 13 N 0.16 0.00 -2.97 0.00 3.57 -0.83 -3.46 116.94 113.40 1smg h PHE 13 Ca 0.03 0.00 -0.51 0.00 3.53 0.00 0.00 57.97 61.03 1smg h PHE 13 Cb 0.31 0.00 -0.00 0.00 2.79 0.00 0.00 35.95 39.04 1smg h PHE 13 CO 0.00 0.66 -0.21 -0.51 -2.23 0.00 0.00 178.31 176.03 1smg s LEU 14 N -5.99 4.08 0.29 0.59 1.43 -0.32 -5.09 118.68 113.67 1smg s LEU 14 Ca -0.02 0.54 0.07 0.00 -1.03 0.00 0.00 54.13 53.69 1smg s LEU 14 Cb 0.08 -3.36 -0.03 0.00 0.03 0.00 0.00 46.19 42.91 1smg s LEU 14 CO 0.80 -0.20 0.22 -0.44 0.23 0.00 0.00 176.35 176.97 1smg s SER 15 N -3.48 5.35 0.49 2.29 0.01 -1.26 -4.82 113.70 112.28 1smg s SER 15 Ca 0.41 -0.38 0.14 0.00 1.31 0.00 0.00 55.95 57.43 1smg s SER 15 Cb -0.10 -1.19 1.18 0.00 0.21 0.00 0.00 66.02 66.11 1smg s SER 15 CO 0.32 -0.16 2.12 -0.33 0.41 0.00 0.00 173.24 175.60 1smg h GLU 16 N 1.43 0.10 0.00 12.44 5.08 -1.98 -0.59 114.58 131.05 1smg h GLU 16 Ca -0.47 -0.01 -0.06 0.00 -1.00 0.00 0.00 59.36 57.82 1smg h GLU 16 Cb 1.25 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.46 1smg h GLU 16 CO 0.60 0.08 -0.30 1.49 -1.00 0.00 0.00 179.01 179.88 1smg h GLU 17 N 0.11 0.00 0.00 2.33 4.81 -2.00 -2.49 114.58 117.34 1smg h GLU 17 Ca 0.03 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.26 1smg h GLU 17 Cb 0.01 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.39 1smg h GLU 17 CO -0.00 0.30 -0.35 0.52 -0.73 0.00 0.00 179.01 178.74 1smg h MET 18 N 0.00 0.00 -0.81 1.92 2.86 -1.55 -3.33 114.93 114.03 1smg h MET 18 Ca -0.00 0.00 0.23 0.00 -2.06 0.00 0.00 59.70 57.87 1smg h MET 18 Cb 0.55 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 32.17 1smg h MET 18 CO 0.04 0.00 0.93 0.82 1.06 0.00 0.00 176.91 179.76 1smg h ILE 19 N -0.89 0.13 -0.01 -1.22 2.04 -1.35 0.38 117.51 116.59 1smg h ILE 19 Ca 0.00 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.86 1smg h ILE 19 Cb 0.35 0.25 -0.00 0.00 -0.74 0.00 0.00 36.82 36.68 1smg h ILE 19 CO 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 178.15 178.15 1smg h ALA 20 N 0.90 0.01 -0.21 1.87 0.00 -1.57 -2.21 119.26 118.05 1smg h ALA 20 Ca 0.38 -0.20 -0.05 0.00 0.00 0.00 0.00 54.91 55.04 1smg h ALA 20 Cb 2.24 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 20.02 1smg h ALA 20 CO -0.00 -0.28 -0.10 1.05 0.00 0.00 0.00 179.25 179.92 1smg h GLU 21 N -0.38 0.34 -0.44 0.00 4.11 -0.37 -2.53 114.58 115.31 1smg h GLU 21 Ca 0.00 -0.08 -0.10 0.00 0.07 0.00 0.00 59.36 59.25 1smg h GLU 21 Cb 0.41 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.59 1smg h GLU 21 CO 0.00 0.45 -0.14 0.74 0.07 0.00 0.00 179.01 180.13 1smg h PHE 22 N 0.32 0.91 -0.35 2.06 0.04 -1.32 -2.38 116.94 116.22 1smg h PHE 22 Ca 0.07 -0.18 0.10 0.00 2.80 0.00 0.00 57.97 60.76 1smg h PHE 22 Cb 0.37 -0.23 -0.01 0.00 2.20 0.00 0.00 35.95 38.28 1smg h PHE 22 CO 0.01 0.91 0.55 -0.22 -0.60 0.00 0.00 178.31 178.96 1smg h LYS 23 N 0.73 0.00 -0.03 1.51 3.11 -0.93 0.95 116.57 121.91 1smg h LYS 23 Ca 0.12 0.00 -0.03 0.00 -2.81 0.00 0.00 60.65 57.93 1smg h LYS 23 Cb 0.65 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.88 1smg h LYS 23 CO 0.05 0.00 -0.09 0.00 -2.81 0.00 0.00 179.45 176.60 1smg h ALA 24 N 1.22 0.06 -0.79 5.00 0.00 -1.53 -3.11 119.26 120.11 1smg h ALA 24 Ca 0.17 -0.34 -0.01 0.00 0.00 0.00 0.00 54.91 54.73 1smg h ALA 24 Cb 1.27 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 19.02 1smg h ALA 24 CO -0.00 -0.08 0.44 0.00 0.00 0.00 0.00 179.25 179.61 1smg h ALA 25 N 0.43 1.01 -0.40 0.00 0.00 -0.94 -1.57 119.26 117.80 1smg h ALA 25 Ca -0.00 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.79 1smg h ALA 25 Cb 0.69 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 18.17 1smg h ALA 25 CO 0.02 0.52 0.00 0.34 0.00 0.00 0.00 179.25 180.13 1smg n PHE 26 N -4.43 0.00 0.26 0.00 7.35 -0.84 -0.52 117.46 119.28 1smg n PHE 26 Ca 0.08 0.00 0.14 0.00 -0.76 0.00 0.00 57.45 56.90 1smg n PHE 26 Cb 0.09 -0.43 0.74 0.00 0.35 0.00 0.00 39.48 40.23 1smg n PHE 26 CO 0.00 0.00 0.00 0.38 -0.76 0.00 0.00 176.76 176.38 1smg h ASP 27 N 0.00 0.00 -0.95 -2.13 2.03 -1.55 -1.09 116.42 112.74 1smg h ASP 27 Ca 0.00 0.00 0.05 0.00 -0.73 0.00 0.00 57.03 56.35 1smg h ASP 27 Cb 0.00 0.00 -0.06 0.00 -0.83 0.00 0.00 39.33 38.44 1smg h ASP 27 CO 0.00 0.00 0.61 -0.03 -1.03 0.00 0.00 179.24 178.79 1smg h MET 28 N 0.00 1.11 -0.80 4.15 4.05 0.26 -1.88 114.93 121.82 1smg h MET 28 Ca 0.00 -0.07 -0.50 0.00 -0.28 0.00 0.00 59.70 58.85 1smg h MET 28 Cb 0.37 -0.25 -0.27 0.00 -0.80 0.00 0.00 31.60 30.65 1smg h MET 28 CO 0.00 0.74 0.30 1.19 0.23 0.00 0.00 176.91 179.37 1smg n PHE 29 N -4.52 2.59 -2.87 1.39 3.01 -0.41 -4.93 117.46 111.73 1smg n PHE 29 Ca 0.13 -2.27 -0.43 0.00 1.01 0.00 0.00 57.45 55.89 1smg n PHE 29 Cb 0.14 -0.91 -0.04 0.00 -0.01 0.00 0.00 39.48 38.65 1smg n PHE 29 CO 0.00 0.00 0.00 0.16 1.01 0.00 0.00 176.76 177.93 1smg s ASP 30 N -2.18 6.23 0.02 4.37 -4.77 -0.71 -4.55 116.67 115.08 1smg s ASP 30 Ca 0.56 -0.77 -0.23 0.00 -3.30 0.00 0.00 52.55 48.81 1smg s ASP 30 Cb 0.46 -2.42 -0.16 0.00 -1.09 0.00 0.00 42.92 39.71 1smg s ASP 30 CO 0.03 -1.34 1.38 0.00 0.70 0.00 0.00 175.17 175.94 1smg h ALA 31 N 9.45 0.10 0.13 2.11 0.00 -1.90 -3.29 119.26 125.87 1smg h ALA 31 Ca -0.28 -0.23 -0.21 0.00 0.00 0.00 0.00 54.91 54.19 1smg h ALA 31 Cb 1.07 -0.02 0.02 0.00 0.00 0.00 0.00 17.79 18.86 1smg h ALA 31 CO 1.14 -0.16 -0.91 -0.44 0.00 0.00 0.00 179.25 178.88 1smg h ASP 32 N -0.22 0.58 0.00 0.00 3.32 -1.90 -3.48 116.42 114.72 1smg h ASP 32 Ca 0.02 -0.90 0.00 0.00 0.02 0.00 0.00 57.03 56.17 1smg h ASP 32 Cb 0.45 -0.19 0.00 0.00 0.22 0.00 0.00 39.33 39.82 1smg h ASP 32 CO 0.01 1.43 0.00 0.61 -1.72 0.00 0.00 179.24 179.57 1smg n GLY 33 N 1.53 0.96 0.36 2.75 0.00 -1.24 -4.95 105.19 104.60 1smg n GLY 33 Ca -0.14 -0.01 0.13 0.00 0.00 0.00 0.00 46.02 46.00 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 -2.08 -0.22 0.37 -0.02 0.00 -1.26 -4.88 105.19 97.10 1smg n GLY 34 Ca 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 46.02 45.67 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 1.08 0.75 3.55 -0.02 0.00 -1.26 -5.10 105.19 104.19 1smg n GLY 35 Ca 0.18 -0.17 -0.01 0.00 0.00 0.00 0.00 46.02 46.03 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 -1.95 -0.82 0.20 1.61 1.47 -1.26 -4.33 116.67 111.58 1smg s ASP 36 Ca 0.00 1.16 0.07 0.00 1.18 0.00 0.00 52.55 54.96 1smg s ASP 36 Cb 0.00 1.83 -0.04 0.00 -0.34 0.00 0.00 42.92 44.37 1smg s ASP 36 CO 0.00 -0.17 0.10 -0.51 0.68 0.00 0.00 175.17 175.27 1smg s ILE 37 N 2.42 4.17 0.31 2.11 -1.16 -1.18 -4.54 121.20 123.34 1smg s ILE 37 Ca -0.05 -1.32 -0.23 0.00 -0.51 0.00 0.00 60.65 58.54 1smg s ILE 37 Cb -0.08 -3.16 -0.10 0.00 0.61 0.00 0.00 42.46 39.73 1smg s ILE 37 CO -0.18 -0.19 0.87 -0.44 -2.81 0.00 0.00 174.94 172.20 1smg s SER 38 N -3.28 7.16 0.63 4.50 0.01 -1.26 -2.91 113.70 118.56 1smg s SER 38 Ca 0.30 1.67 0.34 0.00 1.31 0.00 0.00 55.95 59.57 1smg s SER 38 Cb -0.09 -2.52 1.93 0.00 0.21 0.00 0.00 66.02 65.56 1smg s SER 38 CO 0.22 -0.10 2.19 0.71 0.41 0.00 0.00 173.24 176.67 1smg h THR 39 N 2.48 0.25 -0.44 1.44 1.35 -1.94 -1.57 112.91 114.49 1smg h THR 39 Ca -0.47 0.00 0.04 0.00 -0.55 0.00 0.00 66.41 65.43 1smg h THR 39 Cb 1.19 0.89 -0.04 0.00 -1.73 0.00 0.00 68.15 68.46 1smg h THR 39 CO 0.64 0.00 0.21 0.07 -0.25 0.00 0.00 175.52 176.19 1smg h LYS 40 N 0.00 0.40 0.00 4.72 2.10 -1.96 -0.37 116.57 121.46 1smg h LYS 40 Ca 0.03 -0.02 -0.01 0.00 -2.00 0.00 0.00 60.65 58.65 1smg h LYS 40 Cb 0.28 -0.09 -0.00 0.00 -0.90 0.00 0.00 32.23 31.52 1smg h LYS 40 CO -0.00 0.27 -0.03 0.00 -2.00 0.00 0.00 179.45 177.68 1smg h ALA 41 N 1.25 0.99 -0.74 0.07 0.00 -1.68 -3.07 119.26 116.08 1smg h ALA 41 Ca 0.19 -0.03 0.13 0.00 0.00 0.00 0.00 54.91 55.20 1smg h ALA 41 Cb 0.12 -0.01 -0.05 0.00 0.00 0.00 0.00 17.79 17.86 1smg h ALA 41 CO -0.15 0.04 0.49 1.25 0.00 0.00 0.00 179.25 180.88 1smg h LEU 42 N 0.00 0.46 -0.57 0.00 5.85 -0.89 -0.34 115.31 119.83 1smg h LEU 42 Ca -0.00 0.02 0.10 0.00 0.84 0.00 0.00 57.88 58.84 1smg h LEU 42 Cb 0.75 -0.07 -0.08 0.00 0.37 0.00 0.00 40.66 41.63 1smg h LEU 42 CO 0.00 0.25 0.12 1.23 -0.34 0.00 0.00 178.44 179.71 1smg h GLY 43 N 0.50 0.72 2.00 3.75 0.00 -1.50 0.18 103.07 108.72 1smg h GLY 43 Ca 0.35 -0.03 -0.06 0.00 0.00 0.00 0.00 47.33 47.59 1smg h GLY 43 CO -0.12 -0.09 -0.29 -0.84 0.00 0.00 0.00 176.54 175.20 1smg h THR 44 N 0.26 0.57 -0.45 4.70 2.02 -1.32 -3.15 112.91 115.55 1smg h THR 44 Ca 0.29 -1.48 -0.10 0.00 0.77 0.00 0.00 66.41 65.89 1smg h THR 44 Cb 0.42 2.03 -0.02 0.00 -1.74 0.00 0.00 68.15 68.84 1smg h THR 44 CO -0.37 0.28 -0.12 0.58 0.37 0.00 0.00 175.52 176.26 1smg h VAL 45 N 0.00 1.26 -0.13 3.16 2.07 0.40 -2.19 116.25 120.82 1smg h VAL 45 Ca -0.00 -1.20 -0.07 0.00 0.82 0.00 0.00 66.70 66.25 1smg h VAL 45 Cb 1.00 1.04 -0.01 0.00 -1.52 0.00 0.00 31.29 31.80 1smg h VAL 45 CO 0.04 0.41 -0.24 0.24 0.02 0.00 0.00 177.57 178.04 1smg h MET 46 N 0.74 0.24 0.00 1.57 2.86 -1.19 -2.27 114.93 116.87 1smg h MET 46 Ca 0.12 -0.08 -0.14 0.00 -2.06 0.00 0.00 59.70 57.55 1smg h MET 46 Cb 0.61 -0.02 -0.02 0.00 0.06 0.00 0.00 31.60 32.23 1smg h MET 46 CO 0.04 0.47 -0.67 -0.09 1.06 0.00 0.00 176.91 177.72 1smg h ARG 47 N 0.22 0.00 0.35 1.72 2.43 -1.32 0.23 114.38 118.01 1smg h ARG 47 Ca 0.04 0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.19 1smg h ARG 47 Cb 0.55 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.10 1smg h ARG 47 CO 0.04 0.67 -0.17 0.52 -1.51 0.00 0.00 179.97 179.52 1smg h MET 48 N 0.00 -0.45 0.43 0.20 2.86 -0.87 -3.35 114.93 113.75 1smg h MET 48 Ca -0.01 0.03 -0.02 0.00 -2.06 0.00 0.00 59.70 57.64 1smg h MET 48 Cb 1.26 0.10 0.00 0.00 0.06 0.00 0.00 31.60 33.03 1smg h MET 48 CO 0.09 -0.24 -0.21 -0.07 1.06 0.00 0.00 176.91 177.54 1smg h LEU 49 N -1.09 -0.49 0.00 1.22 3.38 -1.54 -3.46 115.31 113.33 1smg h LEU 49 Ca -0.05 0.02 0.00 0.00 0.09 0.00 0.00 57.88 57.94 1smg h LEU 49 Cb 0.42 0.13 0.00 0.00 0.09 0.00 0.00 40.66 41.30 1smg h LEU 49 CO 0.08 -0.35 0.00 0.61 0.09 0.00 0.00 178.44 178.87 1smg n GLY 50 N -1.34 -0.25 0.00 0.83 0.00 -0.79 -5.12 105.19 98.53 1smg n GLY 50 Ca -0.11 0.49 0.00 0.00 0.00 0.00 0.00 46.02 46.40 1smg n GLY 50 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1smg n GLN 51 N 0.00 0.00 -3.19 1.61 -0.06 0.74 -4.92 117.38 111.56 1smg n GLN 51 Ca 0.00 0.00 -0.21 0.00 -2.00 0.00 0.00 57.00 54.79 1smg n GLN 51 Cb 0.00 0.00 -0.05 0.00 -4.06 0.00 0.00 30.24 26.13 1smg n GLN 51 CO 0.00 0.00 0.00 0.09 -0.20 0.00 0.00 177.06 176.95 1smg n ASN 52 N 0.00 0.54 -2.38 1.69 4.13 -1.26 -2.86 115.26 115.12 1smg n ASN 52 Ca 0.00 -2.85 -0.05 0.00 1.68 0.00 0.00 54.58 53.36 1smg n ASN 52 Cb 0.00 -0.63 0.04 0.00 -1.54 0.00 0.00 39.78 37.64 1smg n ASN 52 CO 0.00 0.00 0.00 -0.81 0.28 0.00 0.00 177.26 176.73 1smg n PRO 53 N 0.87 -0.43 -3.11 3.52 -0.04 -1.26 -5.03 135.00 129.52 1smg n PRO 53 Ca 0.23 -0.33 -0.36 0.00 -0.04 0.00 0.00 63.50 63.00 1smg n PRO 53 Cb 0.59 -0.23 -0.06 0.00 -0.04 0.00 0.00 33.50 33.75 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 -1.45 4.58 0.31 0.52 -4.23 -1.26 -4.95 115.64 109.16 1smg s THR 54 Ca 0.12 1.28 0.06 0.00 -1.18 0.00 0.00 61.69 61.97 1smg s THR 54 Cb -0.00 -3.87 0.30 0.00 1.34 0.00 0.00 72.50 70.27 1smg s THR 54 CO 0.09 0.24 1.78 0.50 -0.54 0.00 0.00 174.62 176.68 1smg h LYS 55 N 3.50 0.74 -0.56 3.99 3.64 -2.00 0.25 116.57 126.12 1smg h LYS 55 Ca -0.48 -0.04 -0.05 0.00 -1.27 0.00 0.00 60.65 58.81 1smg h LYS 55 Cb 1.19 -0.17 -0.03 0.00 -0.41 0.00 0.00 32.23 32.82 1smg h LYS 55 CO 0.65 0.49 0.14 0.93 -2.27 0.00 0.00 179.45 179.40 1smg h GLU 56 N 0.76 0.86 -0.51 1.90 4.39 -2.01 -2.24 114.58 117.73 1smg h GLU 56 Ca 0.58 -0.18 -0.04 0.00 0.34 0.00 0.00 59.36 60.06 1smg h GLU 56 Cb 0.90 -0.13 -0.02 0.00 -0.10 0.00 0.00 28.75 29.39 1smg h GLU 56 CO -0.37 0.77 0.14 0.93 -1.16 0.00 0.00 179.01 179.32 1smg h GLU 57 N 0.83 0.77 -0.67 2.33 5.08 -0.91 -2.46 114.58 119.56 1smg h GLU 57 Ca 0.18 -0.14 -0.08 0.00 -1.00 0.00 0.00 59.36 58.32 1smg h GLU 57 Cb 0.29 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 29.39 1smg h GLU 57 CO -0.00 0.68 0.12 1.25 -1.00 0.00 0.00 179.01 180.06 1smg h LEU 58 N 0.75 1.06 -0.24 1.33 6.46 -0.84 -2.32 115.31 121.51 1smg h LEU 58 Ca 0.17 -0.26 0.05 0.00 -0.12 0.00 0.00 57.88 57.73 1smg h LEU 58 Cb 0.25 -0.28 -0.06 0.00 -0.73 0.00 0.00 40.66 39.84 1smg h LEU 58 CO -0.01 1.04 -0.12 0.44 -0.62 0.00 0.00 178.44 179.18 1smg h ASP 59 N 1.03 -0.40 -0.28 1.25 5.19 -1.13 0.78 116.42 122.86 1smg h ASP 59 Ca 0.21 0.10 -0.01 0.00 -0.62 0.00 0.00 57.03 56.70 1smg h ASP 59 Cb 0.43 0.22 -0.02 0.00 0.18 0.00 0.00 39.33 40.14 1smg h ASP 59 CO 0.01 -0.15 0.16 0.00 -3.12 0.00 0.00 179.24 176.13 1smg h ALA 60 N 1.11 1.69 -0.55 3.45 0.00 -1.41 -1.90 119.26 121.65 1smg h ALA 60 Ca 0.13 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.98 1smg h ALA 60 Cb 0.28 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.92 1smg h ALA 60 CO -0.30 0.26 0.35 0.82 0.00 0.00 0.00 179.25 180.38 1smg h ILE 61 N 0.43 1.15 -0.54 0.00 2.04 -0.32 -2.10 117.51 118.18 1smg h ILE 61 Ca 0.11 -0.32 -0.05 0.00 1.00 0.00 0.00 64.86 65.61 1smg h ILE 61 Cb 0.04 0.38 -0.03 0.00 -0.74 0.00 0.00 36.82 36.48 1smg h ILE 61 CO -0.02 0.15 0.14 0.40 0.00 0.00 0.00 178.15 178.83 1smg h ILE 62 N 0.74 1.22 0.00 -0.67 2.04 -0.48 -0.56 117.51 119.79 1smg h ILE 62 Ca 0.20 -0.78 0.00 0.00 1.00 0.00 0.00 64.86 65.28 1smg h ILE 62 Cb -0.05 0.66 0.00 0.00 -0.74 0.00 0.00 36.82 36.69 1smg h ILE 62 CO -0.04 0.29 0.00 -0.62 0.00 0.00 0.00 178.15 177.78 1smg n GLU 63 N -4.28 0.09 -0.05 2.37 -0.58 -0.82 -1.66 120.64 115.71 1smg n GLU 63 Ca 0.04 0.39 -0.02 0.00 -0.42 0.00 0.00 57.16 57.15 1smg n GLU 63 Cb 0.22 -1.69 -0.11 0.00 -0.57 0.00 0.00 31.44 29.29 1smg n GLU 63 CO 0.00 0.00 0.00 0.39 -0.48 0.00 0.00 177.13 177.04 1smg n GLU 64 N -1.85 1.28 0.10 3.49 1.02 -0.46 -4.56 120.64 119.66 1smg n GLU 64 Ca 0.02 -0.05 -0.23 0.00 -0.02 0.00 0.00 57.16 56.88 1smg n GLU 64 Cb 0.15 -1.36 -0.15 0.00 -0.02 0.00 0.00 31.44 30.06 1smg n GLU 64 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1smg h VAL 65 N 0.00 1.13 -0.72 2.62 2.07 -0.89 -3.39 116.25 117.07 1smg h VAL 65 Ca -0.25 -2.65 -0.53 0.00 0.82 0.00 0.00 66.70 64.09 1smg h VAL 65 Cb 1.46 2.89 -0.06 0.00 -1.52 0.00 0.00 31.29 34.06 1smg h VAL 65 CO 0.01 0.84 1.70 -1.81 0.02 0.00 0.00 177.57 178.33 1smg s ASP 66 N -7.38 6.08 0.11 0.57 1.01 -0.66 -4.74 116.67 111.67 1smg s ASP 66 Ca -0.12 -2.05 -0.16 0.00 0.71 0.00 0.00 52.55 50.93 1smg s ASP 66 Cb 0.05 -2.58 -0.04 0.00 1.01 0.00 0.00 42.92 41.35 1smg s ASP 66 CO 0.89 -1.96 1.55 1.05 0.21 0.00 0.00 175.17 176.91 1smg h GLU 67 N 8.61 0.60 -0.00 8.23 4.11 -1.88 -2.45 114.58 131.80 1smg h GLU 67 Ca 0.34 -0.19 0.00 0.00 0.07 0.00 0.00 59.36 59.58 1smg h GLU 67 Cb 0.91 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.10 1smg h GLU 67 CO 1.36 0.72 -0.08 -0.40 0.07 0.00 0.00 179.01 180.68 1smg n ASP 68 N -4.52 0.21 -3.58 3.06 5.68 -1.26 -4.90 116.55 111.24 1smg n ASP 68 Ca -0.02 -0.19 -0.26 0.00 -0.50 0.00 0.00 54.79 53.83 1smg n ASP 68 Cb 0.27 -0.20 0.05 0.00 -1.14 0.00 0.00 41.12 40.09 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 1.34 -0.52 0.18 6.12 0.00 -0.92 -4.85 105.19 106.54 1smg n GLY 69 Ca 0.12 0.20 0.07 0.00 0.00 0.00 0.00 46.02 46.41 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 -2.14 0.00 0.00 1.61 4.64 -1.91 -3.47 113.55 112.29 1smg h SER 70 Ca -0.56 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.76 1smg h SER 70 Cb 1.37 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.46 1smg h SER 70 CO 0.60 0.32 0.00 0.61 -0.87 0.00 0.00 176.83 177.49 1smg n GLY 71 N 0.76 0.89 2.99 -0.77 0.00 -1.26 -5.06 105.19 102.73 1smg n GLY 71 Ca 0.01 -0.03 -0.12 0.00 0.00 0.00 0.00 46.02 45.89 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 0.03 -0.13 2.61 -4.23 -1.26 -4.69 115.64 105.98 1smg s THR 72 Ca 0.00 -0.26 -0.06 0.00 -1.18 0.00 0.00 61.69 60.19 1smg s THR 72 Cb 0.00 -0.20 -0.04 0.00 1.34 0.00 0.00 72.50 73.61 1smg s THR 72 CO 0.00 -0.14 0.08 -0.63 -0.54 0.00 0.00 174.62 173.39 1smg s ILE 73 N -0.43 5.00 0.19 2.99 -1.09 -1.14 -4.96 121.20 121.75 1smg s ILE 73 Ca -0.05 0.02 0.08 0.00 -2.23 0.00 0.00 60.65 58.47 1smg s ILE 73 Cb -0.03 -3.18 -0.04 0.00 -1.58 0.00 0.00 42.46 37.63 1smg s ILE 73 CO 0.00 0.57 -0.04 -1.81 -1.23 0.00 0.00 174.94 172.43 1smg s ASP 74 N -0.64 4.51 0.42 3.58 1.01 -1.26 -3.11 116.67 121.19 1smg s ASP 74 Ca 0.12 -0.51 0.28 0.00 0.71 0.00 0.00 52.55 53.14 1smg s ASP 74 Cb -0.12 -0.86 1.40 0.00 1.01 0.00 0.00 42.92 44.35 1smg s ASP 74 CO 0.02 0.08 1.60 0.15 0.21 0.00 0.00 175.17 177.24 1smg h PHE 75 N 2.69 0.61 -0.21 4.23 3.57 -1.99 0.64 116.94 126.49 1smg h PHE 75 Ca -0.46 0.03 -0.03 0.00 3.53 0.00 0.00 57.97 61.04 1smg h PHE 75 Cb 1.21 -0.15 -0.01 0.00 2.79 0.00 0.00 35.95 39.79 1smg h PHE 75 CO 0.64 -0.28 0.03 0.93 -2.23 0.00 0.00 178.31 177.40 1smg h GLU 76 N 0.06 0.35 0.00 1.11 5.08 -1.95 -2.55 114.58 116.69 1smg h GLU 76 Ca 0.84 -0.10 0.00 0.00 -1.00 0.00 0.00 59.36 59.10 1smg h GLU 76 Cb 2.51 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 31.72 1smg h GLU 76 CO -0.52 0.51 0.00 0.39 -1.00 0.00 0.00 179.01 178.39 1smg n GLU 77 N -4.72 0.14 -0.03 2.33 1.02 0.20 -3.29 120.64 116.29 1smg n GLU 77 Ca -0.04 0.23 -0.13 0.00 -0.02 0.00 0.00 57.16 57.20 1smg n GLU 77 Cb 0.20 -1.70 -0.08 0.00 -0.02 0.00 0.00 31.44 29.84 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 0.18 -0.31 -0.32 3.04 -0.44 -2.67 116.94 116.42 1smg h PHE 78 Ca 0.00 -0.04 0.09 0.00 3.98 0.00 0.00 57.97 62.00 1smg h PHE 78 Cb 0.50 -0.04 -0.01 0.00 2.56 0.00 0.00 35.95 38.95 1smg h PHE 78 CO 0.00 0.53 0.24 -0.07 -2.02 0.00 0.00 178.31 176.98 1smg h LEU 79 N -0.21 0.00 -0.17 0.59 3.38 -1.53 -1.37 115.31 116.00 1smg h LEU 79 Ca 0.02 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.98 1smg h LEU 79 Cb 0.48 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.22 1smg h LEU 79 CO 0.01 0.00 0.09 0.58 0.09 0.00 0.00 178.44 179.21 1smg h VAL 80 N 0.00 1.11 -0.88 1.22 2.07 -1.58 -2.58 116.25 115.62 1smg h VAL 80 Ca 0.15 -0.32 0.08 0.00 0.82 0.00 0.00 66.70 67.43 1smg h VAL 80 Cb 0.62 1.02 -0.07 0.00 -1.52 0.00 0.00 31.29 31.34 1smg h VAL 80 CO -0.00 0.11 0.53 -0.03 0.02 0.00 0.00 177.57 178.20 1smg h MET 81 N 0.15 0.90 0.00 1.57 1.85 -1.16 0.27 114.93 118.51 1smg h MET 81 Ca 0.06 -0.05 0.00 0.00 -0.61 0.00 0.00 59.70 59.09 1smg h MET 81 Cb 0.09 -0.20 0.00 0.00 0.43 0.00 0.00 31.60 31.92 1smg h MET 81 CO -0.01 0.60 0.00 -1.33 -0.40 0.00 0.00 176.91 175.77 1smg n MET 82 N -4.65 0.00 0.09 0.39 2.00 -1.00 -2.33 117.12 111.61 1smg n MET 82 Ca 0.14 0.29 0.06 0.00 0.00 0.00 0.00 57.70 58.18 1smg n MET 82 Cb 0.23 -1.24 0.30 0.00 0.00 0.00 0.00 33.22 32.51 1smg n MET 82 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 175.97 176.25 1smg n VAL 83 N -1.30 1.38 -0.04 2.03 0.31 -1.05 -1.39 118.33 118.28 1smg n VAL 83 Ca 0.00 0.63 -0.10 0.00 -0.01 0.00 0.00 64.34 64.86 1smg n VAL 83 Cb 0.00 -1.63 -0.03 0.00 -0.91 0.00 0.00 33.84 31.27 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 0.25 0.00 5.55 2.43 -0.05 -3.04 114.38 119.52 1smg h ARG 84 Ca 0.00 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.16 1smg h ARG 84 Cb 0.08 -0.06 0.00 0.00 -0.42 0.00 0.00 29.97 29.58 1smg h ARG 84 CO 0.00 0.16 -0.98 0.00 -1.51 0.00 0.00 179.97 177.65 1smg n GLN 85 N -4.96 1.61 0.09 0.20 0.00 -0.95 -4.38 117.38 108.98 1smg n GLN 85 Ca -0.03 -0.04 0.01 0.00 0.00 0.00 0.00 57.00 56.94 1smg n GLN 85 Cb 0.03 -1.25 0.33 0.00 0.00 0.00 0.00 30.24 29.35 1smg n GLN 85 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 177.06 177.58 1smg h MET 86 N 0.00 0.30 -2.25 2.61 2.86 -1.22 -3.03 114.93 114.21 1smg h MET 86 Ca 0.00 -0.08 -0.72 0.00 -2.06 0.00 0.00 59.70 56.84 1smg h MET 86 Cb 0.45 -0.04 -0.21 0.00 0.06 0.00 0.00 31.60 31.87 1smg h MET 86 CO 0.00 0.47 1.30 1.17 1.06 0.00 0.00 176.91 180.91 1smg n LYS 87 N -4.22 4.02 0.00 1.72 4.81 -1.15 -5.01 118.16 118.33 1smg n LYS 87 Ca -0.00 -3.61 0.00 0.00 -0.87 0.00 0.00 58.31 53.82 1smg n LYS 87 Cb 0.31 -2.41 0.00 0.00 0.02 0.00 0.00 35.03 32.95 1smg n LYS 87 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96 1smg n GLU 88 N 0.53 0.00 -2.70 1.64 1.02 -1.15 -4.46 120.64 115.53 1smg n GLU 88 Ca 0.53 0.00 -0.04 0.00 -0.02 0.00 0.00 57.16 57.63 1smg n GLU 88 Cb 0.31 0.00 0.11 0.00 -0.02 0.00 0.00 31.44 31.84 1smg n GLU 88 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 1smg n ASP 89 N -3.40 -0.89 0.00 1.62 2.03 -1.26 -4.58 116.55 110.08 1smg n ASP 89 Ca 0.00 -2.32 0.14 0.00 0.52 0.00 0.00 54.79 53.13 1smg n ASP 89 Cb 0.00 0.51 0.82 0.00 -0.72 0.00 0.00 41.12 41.73 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28