#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 5.97 -0.28 0.00 0.01 -1.26 -5.09 113.70 113.05 1smg s SER 2 Ca 0.00 0.87 -0.23 0.00 1.31 0.00 0.00 55.95 57.90 1smg s SER 2 Cb 0.00 -2.03 0.11 0.00 0.21 0.00 0.00 66.02 64.31 1smg s SER 2 CO 0.00 -0.81 0.91 0.00 0.41 0.00 0.00 173.24 173.75 1smg s MET 3 N -4.88 0.59 0.82 12.44 0.00 -1.26 -5.15 119.30 121.87 1smg s MET 3 Ca 0.51 0.77 -0.15 0.00 0.00 0.00 0.00 55.69 56.82 1smg s MET 3 Cb -0.10 0.25 -0.05 0.00 0.00 0.00 0.00 34.83 34.93 1smg s MET 3 CO 0.46 -0.08 0.18 0.25 0.00 0.00 0.00 175.02 175.83 1smg n THR 4 N 2.76 0.76 0.06 3.16 -2.24 -1.26 -4.76 114.28 112.77 1smg n THR 4 Ca -0.14 -0.37 -0.03 0.00 -2.27 0.00 0.00 64.05 61.24 1smg n THR 4 Cb 0.56 -0.50 0.19 0.00 -2.10 0.00 0.00 70.33 68.49 1smg n THR 4 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1smg h ASP 5 N -0.80 0.36 -0.68 3.42 5.19 -2.01 -2.62 116.42 119.28 1smg h ASP 5 Ca -0.44 -0.15 0.04 0.00 -0.62 0.00 0.00 57.03 55.86 1smg h ASP 5 Cb 1.33 -0.10 -0.05 0.00 0.18 0.00 0.00 39.33 40.69 1smg h ASP 5 CO 0.36 0.72 0.41 1.56 -3.12 0.00 0.00 179.24 179.18 1smg h GLN 6 N 0.29 0.76 0.00 3.56 4.20 -2.01 0.25 115.11 122.17 1smg h GLN 6 Ca 0.03 -0.05 0.00 0.00 0.06 0.00 0.00 58.65 58.69 1smg h GLN 6 Cb 0.82 -0.17 0.00 0.00 0.30 0.00 0.00 27.48 28.43 1smg h GLN 6 CO 0.07 0.51 0.00 1.96 -0.67 0.00 0.00 178.83 180.69 1smg h GLN 7 N 0.79 0.00 0.27 1.46 4.20 -1.86 -2.96 115.11 117.00 1smg h GLN 7 Ca 0.29 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.98 1smg h GLN 7 Cb 0.08 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.87 1smg h GLN 7 CO -0.14 0.00 -0.13 0.00 -0.67 0.00 0.00 178.83 177.90 1smg h ALA 8 N 2.39 -0.55 0.00 3.87 0.00 -0.57 -3.01 119.26 121.39 1smg h ALA 8 Ca 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1smg h ALA 8 Cb 0.62 0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.55 1smg h ALA 8 CO 0.00 -0.52 0.00 0.93 0.00 0.00 0.00 179.25 179.66 1smg h GLU 9 N -0.69 0.00 0.43 0.00 3.07 -1.58 -1.50 114.58 114.31 1smg h GLU 9 Ca -0.04 0.00 -0.02 0.00 -0.50 0.00 0.00 59.36 58.80 1smg h GLU 9 Cb 0.28 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.19 1smg h GLU 9 CO 0.06 0.00 -0.20 0.00 -1.40 0.00 0.00 179.01 177.47 1smg h ALA 10 N 2.06 -0.82 0.00 3.43 0.00 -1.48 -2.04 119.26 120.42 1smg h ALA 10 Ca 0.00 -0.13 -0.05 0.00 0.00 0.00 0.00 54.91 54.73 1smg h ALA 10 Cb 0.14 0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 1smg h ALA 10 CO 0.00 -0.77 -0.25 0.00 0.00 0.00 0.00 179.25 178.22 1smg h ARG 11 N -0.79 0.00 -0.30 0.00 3.08 -1.42 -1.72 114.38 113.24 1smg h ARG 11 Ca -0.06 0.00 -0.06 0.00 0.07 0.00 0.00 59.98 59.93 1smg h ARG 11 Cb 0.44 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.47 1smg h ARG 11 CO 0.10 0.25 -0.06 0.00 -1.07 0.00 0.00 179.97 179.18 1smg h ALA 12 N 1.75 1.33 0.02 0.04 0.00 -1.26 -2.84 119.26 118.29 1smg h ALA 12 Ca -0.00 -0.23 -0.28 0.00 0.00 0.00 0.00 54.91 54.40 1smg h ALA 12 Cb 0.64 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.25 1smg h ALA 12 CO 0.03 0.46 -1.55 0.35 0.00 0.00 0.00 179.25 178.53 1smg h PHE 13 N 0.46 0.06 -2.99 0.00 3.57 -0.98 -3.45 116.94 113.61 1smg h PHE 13 Ca 0.09 -0.05 -0.61 0.00 3.53 0.00 0.00 57.97 60.93 1smg h PHE 13 Cb 0.40 -0.00 -0.05 0.00 2.79 0.00 0.00 35.95 39.09 1smg h PHE 13 CO 0.01 1.07 -0.22 -0.51 -2.23 0.00 0.00 178.31 176.44 1smg s LEU 14 N -6.35 4.47 0.31 0.59 1.43 -0.68 -5.09 118.68 113.36 1smg s LEU 14 Ca -0.05 0.94 0.06 0.00 -1.03 0.00 0.00 54.13 54.06 1smg s LEU 14 Cb 0.08 -2.56 -0.02 0.00 0.03 0.00 0.00 46.19 43.72 1smg s LEU 14 CO 0.82 0.33 0.41 -0.44 0.23 0.00 0.00 176.35 177.70 1smg s SER 15 N -1.08 5.93 0.65 2.29 0.01 -1.26 -4.71 113.70 115.54 1smg s SER 15 Ca 0.23 -0.17 0.42 0.00 1.31 0.00 0.00 55.95 57.74 1smg s SER 15 Cb -0.16 -1.35 2.32 0.00 0.21 0.00 0.00 66.02 67.03 1smg s SER 15 CO 0.13 -0.32 2.35 -0.33 0.41 0.00 0.00 173.24 175.48 1smg h GLU 16 N 1.04 0.00 0.20 12.44 3.07 -1.97 -0.90 114.58 128.45 1smg h GLU 16 Ca -0.47 0.00 -0.01 0.00 -0.50 0.00 0.00 59.36 58.38 1smg h GLU 16 Cb 1.25 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.16 1smg h GLU 16 CO 0.56 0.00 -0.10 1.49 -1.40 0.00 0.00 179.01 179.56 1smg h GLU 17 N 0.00 -0.26 0.18 2.33 4.81 -2.00 -2.68 114.58 116.97 1smg h GLU 17 Ca -0.00 0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 59.24 1smg h GLU 17 Cb 0.01 0.06 0.00 0.00 0.63 0.00 0.00 28.75 29.45 1smg h GLU 17 CO 0.00 0.12 -0.09 1.98 -0.73 0.00 0.00 179.01 180.29 1smg h MET 18 N -0.72 -0.24 -0.97 1.92 4.05 -1.85 -3.10 114.93 114.03 1smg h MET 18 Ca -0.03 0.02 0.28 0.00 -0.28 0.00 0.00 59.70 59.69 1smg h MET 18 Cb 0.50 0.05 -0.04 0.00 -0.80 0.00 0.00 31.60 31.31 1smg h MET 18 CO 0.04 0.13 0.98 0.82 0.23 0.00 0.00 176.91 179.11 1smg h ILE 19 N -0.94 0.15 -0.03 1.77 2.04 -1.32 0.44 117.51 119.63 1smg h ILE 19 Ca -0.03 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.83 1smg h ILE 19 Cb 0.48 0.23 -0.00 0.00 -0.74 0.00 0.00 36.82 36.79 1smg h ILE 19 CO 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 178.15 178.19 1smg h ALA 20 N 0.95 0.03 0.00 1.87 0.00 -1.39 -2.14 119.26 118.58 1smg h ALA 20 Ca 0.46 -0.16 -0.05 0.00 0.00 0.00 0.00 54.91 55.16 1smg h ALA 20 Cb 2.41 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 20.19 1smg h ALA 20 CO -0.00 -0.30 -0.22 1.05 0.00 0.00 0.00 179.25 179.77 1smg h GLU 21 N -0.26 0.00 -0.01 0.00 4.11 -0.21 -2.21 114.58 116.01 1smg h GLU 21 Ca 0.01 0.00 -0.12 0.00 0.07 0.00 0.00 59.36 59.32 1smg h GLU 21 Cb 0.32 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.55 1smg h GLU 21 CO 0.00 0.22 -0.56 0.74 0.07 0.00 0.00 179.01 179.49 1smg h PHE 22 N 0.00 0.02 0.00 2.06 -1.00 -1.13 -2.62 116.94 114.27 1smg h PHE 22 Ca -0.00 -0.01 0.00 0.00 2.81 0.00 0.00 57.97 60.77 1smg h PHE 22 Cb 0.47 -0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.03 1smg h PHE 22 CO 0.00 0.57 0.00 -0.22 -1.61 0.00 0.00 178.31 177.05 1smg h LYS 23 N 0.01 0.00 0.00 1.51 3.11 -0.73 -1.81 116.57 118.66 1smg h LYS 23 Ca -0.01 0.00 -0.09 0.00 -2.81 0.00 0.00 60.65 57.75 1smg h LYS 23 Cb 0.99 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 32.21 1smg h LYS 23 CO 0.07 0.00 -0.42 0.00 -2.81 0.00 0.00 179.45 176.29 1smg h ALA 24 N 2.02 0.90 0.02 5.00 0.00 -1.52 -2.04 119.26 123.64 1smg h ALA 24 Ca 0.00 -0.38 -0.00 0.00 0.00 0.00 0.00 54.91 54.53 1smg h ALA 24 Cb 0.29 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1smg h ALA 24 CO 0.00 0.52 -0.01 0.00 0.00 0.00 0.00 179.25 179.77 1smg h ALA 25 N 1.58 -0.15 -0.40 0.00 0.00 -1.44 -3.26 119.26 115.60 1smg h ALA 25 Ca -0.00 -0.01 0.12 0.00 0.00 0.00 0.00 54.91 55.02 1smg h ALA 25 Cb 1.03 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.81 1smg h ALA 25 CO 0.05 -0.15 0.46 0.35 0.00 0.00 0.00 179.25 179.97 1smg h PHE 26 N -0.12 0.00 -0.52 0.00 3.04 -1.69 0.12 116.94 117.77 1smg h PHE 26 Ca -0.00 0.00 0.05 0.00 3.98 0.00 0.00 57.97 62.00 1smg h PHE 26 Cb 0.02 0.00 -0.05 0.00 2.56 0.00 0.00 35.95 38.48 1smg h PHE 26 CO 0.03 0.00 0.25 -0.44 -2.02 0.00 0.00 178.31 176.13 1smg h ASP 27 N 0.00 0.34 1.59 0.41 3.32 -1.42 0.32 116.42 120.97 1smg h ASP 27 Ca 0.19 0.04 -0.05 0.00 0.02 0.00 0.00 57.03 57.23 1smg h ASP 27 Cb 1.11 -0.02 -0.01 0.00 0.22 0.00 0.00 39.33 40.63 1smg h ASP 27 CO -0.00 0.23 -0.22 0.00 -1.72 0.00 0.00 179.24 177.53 1smg h MET 28 N 0.48 0.00 -0.01 3.56 -0.00 -1.01 -2.51 114.93 115.43 1smg h MET 28 Ca 0.23 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.93 1smg h MET 28 Cb 0.17 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 31.77 1smg h MET 28 CO -0.18 0.22 -0.18 1.19 -0.00 0.00 0.00 176.91 177.97 1smg n PHE 29 N -3.19 0.00 -0.03 -0.10 3.01 -0.62 -3.85 117.46 112.69 1smg n PHE 29 Ca 0.02 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.48 1smg n PHE 29 Cb 0.58 -0.06 0.00 0.00 -0.01 0.00 0.00 39.48 39.99 1smg n PHE 29 CO 0.00 0.00 0.00 -0.40 1.01 0.00 0.00 176.76 177.37 1smg n ASP 30 N -0.19 1.22 -0.36 4.37 5.75 0.10 -3.92 116.55 123.51 1smg n ASP 30 Ca 0.14 -1.24 0.00 0.00 -0.01 0.00 0.00 54.79 53.68 1smg n ASP 30 Cb 0.38 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.47 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 -0.12 2.48 1.55 2.12 0.00 -0.95 -2.14 120.51 123.45 1smg n ALA 31 Ca 0.00 0.00 0.09 0.00 0.00 0.00 0.00 53.44 53.53 1smg n ALA 31 Cb 0.07 -1.00 0.56 0.00 0.00 0.00 0.00 19.45 19.08 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 -0.13 0.00 0.00 0.00 8.00 -1.26 -4.80 116.55 118.36 1smg n ASP 32 Ca 0.00 -0.96 0.00 0.00 0.71 0.00 0.00 54.79 54.54 1smg n ASP 32 Cb 0.18 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.28 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 0.48 1.98 0.09 0.44 0.00 -1.25 -4.87 105.19 102.07 1smg n GLY 33 Ca 0.14 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.06 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 -1.97 -0.95 1.18 -0.02 0.00 -1.26 -4.99 105.19 97.18 1smg n GLY 34 Ca 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 46.02 45.88 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 1.66 0.93 3.67 -0.02 0.00 -0.91 -5.06 105.19 105.46 1smg n GLY 35 Ca -0.23 -0.53 -0.07 0.00 0.00 0.00 0.00 46.02 45.19 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 -2.69 -0.31 0.32 1.61 -4.77 -1.24 -4.82 116.67 104.76 1smg s ASP 36 Ca 0.00 -0.31 0.05 0.00 -3.30 0.00 0.00 52.55 48.99 1smg s ASP 36 Cb 0.00 0.56 -0.06 0.00 -1.09 0.00 0.00 42.92 42.33 1smg s ASP 36 CO 0.00 -1.00 0.03 -0.51 0.70 0.00 0.00 175.17 174.39 1smg s ILE 37 N -3.54 1.34 0.23 2.11 2.07 -0.87 -4.14 121.20 118.40 1smg s ILE 37 Ca 0.08 -2.03 0.01 0.00 -1.41 0.00 0.00 60.65 57.30 1smg s ILE 37 Cb -0.03 -2.71 -0.04 0.00 0.13 0.00 0.00 42.46 39.82 1smg s ILE 37 CO -0.01 -0.09 0.40 -0.44 -1.91 0.00 0.00 174.94 172.89 1smg s SER 38 N -3.48 6.36 0.53 4.50 0.01 -1.26 -1.12 113.70 119.22 1smg s SER 38 Ca 0.34 0.33 0.31 0.00 1.31 0.00 0.00 55.95 58.25 1smg s SER 38 Cb 0.08 -1.98 1.32 0.00 0.21 0.00 0.00 66.02 65.65 1smg s SER 38 CO 0.14 -0.08 1.98 0.71 0.41 0.00 0.00 173.24 176.40 1smg h THR 39 N 1.36 0.22 0.00 1.44 1.35 -1.92 -2.16 112.91 113.21 1smg h THR 39 Ca -0.49 -0.65 -0.05 0.00 -0.55 0.00 0.00 66.41 64.67 1smg h THR 39 Cb 1.20 1.53 -0.01 0.00 -1.73 0.00 0.00 68.15 69.14 1smg h THR 39 CO 0.66 0.08 -0.26 0.07 -0.25 0.00 0.00 175.52 175.82 1smg h LYS 40 N 0.00 0.00 -0.01 4.72 2.10 -1.96 -1.41 116.57 120.01 1smg h LYS 40 Ca -0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1smg h LYS 40 Cb 0.52 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.85 1smg h LYS 40 CO 0.01 0.26 -0.17 0.00 -2.00 0.00 0.00 179.45 177.54 1smg n ALA 41 N -2.38 2.91 0.02 0.07 0.00 -0.82 -4.09 120.51 116.22 1smg n ALA 41 Ca -0.02 -0.39 -0.12 0.00 0.00 0.00 0.00 53.44 52.91 1smg n ALA 41 Cb 0.34 -1.18 -0.08 0.00 0.00 0.00 0.00 19.45 18.54 1smg n ALA 41 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1smg h LEU 42 N 1.32 0.02 -2.06 0.00 -0.00 -1.21 -1.28 115.31 112.10 1smg h LEU 42 Ca 0.00 -0.16 0.09 0.00 -0.00 0.00 0.00 57.88 57.81 1smg h LEU 42 Cb 0.47 -0.01 -0.01 0.00 -0.00 0.00 0.00 40.66 41.11 1smg h LEU 42 CO 0.00 0.18 0.36 1.23 -0.00 0.00 0.00 178.44 180.20 1smg h GLY 43 N -0.14 0.00 1.34 0.83 0.00 -1.71 0.31 103.07 103.70 1smg h GLY 43 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 47.33 47.11 1smg h GLY 43 CO -0.00 0.00 -0.84 -0.84 0.00 0.00 0.00 176.54 174.85 1smg h THR 44 N 0.00 1.32 -0.03 4.70 2.02 -1.48 -3.02 112.91 116.41 1smg h THR 44 Ca 0.15 -2.13 -0.01 0.00 0.77 0.00 0.00 66.41 65.19 1smg h THR 44 Cb 0.87 2.15 -0.00 0.00 -1.74 0.00 0.00 68.15 69.43 1smg h THR 44 CO -0.00 0.66 -0.00 0.58 0.37 0.00 0.00 175.52 177.12 1smg h VAL 45 N 0.41 1.27 -0.37 3.16 2.07 0.22 -2.50 116.25 120.52 1smg h VAL 45 Ca -0.07 -0.82 0.11 0.00 0.82 0.00 0.00 66.70 66.74 1smg h VAL 45 Cb 1.47 1.76 -0.01 0.00 -1.52 0.00 0.00 31.29 32.98 1smg h VAL 45 CO 0.16 0.22 0.35 0.24 0.02 0.00 0.00 177.57 178.56 1smg h MET 46 N -0.26 0.00 -0.02 1.57 2.86 -1.40 0.14 114.93 117.82 1smg h MET 46 Ca 0.01 0.00 -0.22 0.00 -2.06 0.00 0.00 59.70 57.43 1smg h MET 46 Cb 0.36 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.02 1smg h MET 46 CO 0.00 0.00 -0.91 0.00 1.06 0.00 0.00 176.91 177.06 1smg h ARG 47 N 0.00 0.46 0.27 1.72 3.08 -1.32 -2.64 114.38 115.96 1smg h ARG 47 Ca 0.17 -0.47 -0.01 0.00 0.07 0.00 0.00 59.98 59.74 1smg h ARG 47 Cb 0.88 0.13 0.00 0.00 0.08 0.00 0.00 29.97 31.06 1smg h ARG 47 CO -0.00 1.12 -0.13 0.52 -1.07 0.00 0.00 179.97 180.41 1smg h MET 48 N 0.27 -0.35 -0.81 0.04 2.86 -0.44 -3.24 114.93 113.26 1smg h MET 48 Ca -0.08 0.02 0.17 0.00 -2.06 0.00 0.00 59.70 57.76 1smg h MET 48 Cb 1.54 0.08 -0.11 0.00 0.06 0.00 0.00 31.60 33.17 1smg h MET 48 CO 0.16 -0.04 0.33 -0.07 1.06 0.00 0.00 176.91 178.35 1smg h LEU 49 N -0.98 0.29 0.00 1.22 3.38 -1.41 -3.46 115.31 114.36 1smg h LEU 49 Ca -0.04 0.13 0.00 0.00 0.09 0.00 0.00 57.88 58.06 1smg h LEU 49 Cb 0.47 0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.33 1smg h LEU 49 CO 0.06 0.07 0.00 0.61 0.09 0.00 0.00 178.44 179.27 1smg n GLY 50 N -1.33 3.77 3.67 0.83 0.00 -1.01 -5.09 105.19 106.02 1smg n GLY 50 Ca 0.17 -0.79 -0.48 0.00 0.00 0.00 0.00 46.02 44.92 1smg n GLY 50 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1smg n GLN 51 N 0.00 2.11 -3.76 1.61 3.00 -1.11 -4.86 117.38 114.37 1smg n GLN 51 Ca 0.00 0.77 -0.29 0.00 -0.01 0.00 0.00 57.00 57.47 1smg n GLN 51 Cb 0.00 -2.57 -0.13 0.00 0.00 0.00 0.00 30.24 27.55 1smg n GLN 51 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.06 176.26 1smg s ASN 52 N 2.49 3.78 1.01 1.08 0.02 -1.26 -4.04 114.94 118.02 1smg s ASN 52 Ca 0.86 -3.03 -0.03 0.00 -1.02 0.00 0.00 52.86 49.63 1smg s ASN 52 Cb -0.70 -1.21 0.05 0.00 0.02 0.00 0.00 41.25 39.40 1smg s ASN 52 CO 0.45 -0.21 0.25 -0.81 0.02 0.00 0.00 177.10 176.81 1smg n PRO 53 N 3.02 -0.47 -3.32 -0.60 -0.04 -1.26 -5.04 135.00 127.28 1smg n PRO 53 Ca 0.13 -0.39 -0.35 0.00 -0.04 0.00 0.00 63.50 62.85 1smg n PRO 53 Cb 0.36 -0.28 -0.06 0.00 -0.04 0.00 0.00 33.50 33.48 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 -1.54 4.81 0.43 0.52 -4.23 -1.26 -4.95 115.64 109.43 1smg s THR 54 Ca 0.15 0.89 0.17 0.00 -1.18 0.00 0.00 61.69 61.71 1smg s THR 54 Cb -0.01 -3.75 0.36 0.00 1.34 0.00 0.00 72.50 70.45 1smg s THR 54 CO 0.10 0.22 1.92 0.11 -0.54 0.00 0.00 174.62 176.44 1smg h LYS 55 N 3.50 0.37 0.09 3.99 1.57 -1.99 -1.48 116.57 122.62 1smg h LYS 55 Ca -0.48 -0.02 -0.00 0.00 -1.87 0.00 0.00 60.65 58.27 1smg h LYS 55 Cb 1.19 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 33.42 1smg h LYS 55 CO 0.66 0.25 -0.04 1.49 -0.57 0.00 0.00 179.45 181.23 1smg h GLU 56 N 0.38 -0.12 -1.30 3.15 4.22 -2.01 -2.41 114.58 116.50 1smg h GLU 56 Ca 0.37 0.01 0.38 0.00 0.08 0.00 0.00 59.36 60.19 1smg h GLU 56 Cb 0.88 0.03 -0.07 0.00 0.50 0.00 0.00 28.75 30.08 1smg h GLU 56 CO -0.11 -0.08 0.90 1.49 -2.18 0.00 0.00 179.01 179.03 1smg h GLU 57 N -0.14 0.09 -0.25 1.92 4.81 -1.91 0.34 114.58 119.43 1smg h GLU 57 Ca -0.01 -0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.21 1smg h GLU 57 Cb 0.09 -0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.44 1smg h GLU 57 CO 0.02 0.06 0.14 1.25 -0.73 0.00 0.00 179.01 179.75 1smg h LEU 58 N 0.09 0.32 0.10 1.64 6.46 -1.03 0.97 115.31 123.87 1smg h LEU 58 Ca 0.67 -0.09 -0.00 0.00 -0.12 0.00 0.00 57.88 58.33 1smg h LEU 58 Cb 2.39 -0.08 0.00 0.00 -0.73 0.00 0.00 40.66 42.24 1smg h LEU 58 CO -0.13 0.32 -0.05 -0.78 -0.62 0.00 0.00 178.44 177.18 1smg h ASP 59 N 0.29 -0.11 0.41 1.25 3.58 0.16 -0.82 116.42 121.19 1smg h ASP 59 Ca 0.09 0.00 -0.00 0.00 0.42 0.00 0.00 57.03 57.54 1smg h ASP 59 Cb 0.07 0.03 -0.00 0.00 1.72 0.00 0.00 39.33 41.15 1smg h ASP 59 CO -0.01 -0.08 -0.02 0.00 -2.88 0.00 0.00 179.24 176.24 1smg h ALA 60 N 0.76 1.07 0.09 -0.78 0.00 -1.34 -2.11 119.26 116.96 1smg h ALA 60 Ca -0.01 -0.02 -0.27 0.00 0.00 0.00 0.00 54.91 54.61 1smg h ALA 60 Cb 0.11 -0.00 0.01 0.00 0.00 0.00 0.00 17.79 17.90 1smg h ALA 60 CO 0.02 0.03 -1.16 0.82 0.00 0.00 0.00 179.25 178.97 1smg h ILE 61 N 0.00 1.41 -0.78 0.00 2.04 0.36 -2.98 117.51 117.57 1smg h ILE 61 Ca -0.00 -2.72 -0.04 0.00 1.00 0.00 0.00 64.86 63.09 1smg h ILE 61 Cb 0.24 2.73 -0.03 0.00 -0.74 0.00 0.00 36.82 39.01 1smg h ILE 61 CO 0.00 0.81 0.33 0.40 0.00 0.00 0.00 178.15 179.69 1smg h ILE 62 N 0.17 1.26 -0.00 -0.67 2.04 -0.49 -0.29 117.51 119.52 1smg h ILE 62 Ca -0.13 -0.79 -0.00 0.00 1.00 0.00 0.00 64.86 64.93 1smg h ILE 62 Cb 1.84 0.32 -0.00 0.00 -0.74 0.00 0.00 36.82 38.24 1smg h ILE 62 CO 0.20 0.33 -0.00 -0.33 0.00 0.00 0.00 178.15 178.35 1smg h GLU 63 N 1.13 0.01 0.00 2.37 4.39 -1.58 -1.89 114.58 119.00 1smg h GLU 63 Ca 0.26 -0.00 -0.03 0.00 0.34 0.00 0.00 59.36 59.93 1smg h GLU 63 Cb 0.20 -0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 28.84 1smg h GLU 63 CO -0.02 0.37 -0.14 1.05 -1.16 0.00 0.00 179.01 179.11 1smg h GLU 64 N -0.36 0.00 0.09 2.33 4.11 -1.43 -2.70 114.58 116.62 1smg h GLU 64 Ca 0.00 0.00 -0.27 0.00 0.07 0.00 0.00 59.36 59.16 1smg h GLU 64 Cb 0.37 0.00 0.02 0.00 0.50 0.00 0.00 28.75 29.64 1smg h GLU 64 CO 0.00 0.14 -1.15 0.28 0.07 0.00 0.00 179.01 178.34 1smg h VAL 65 N 0.00 1.37 -0.59 -1.06 2.07 -0.88 -3.36 116.25 113.79 1smg h VAL 65 Ca -0.00 -2.59 -0.71 0.00 0.82 0.00 0.00 66.70 64.22 1smg h VAL 65 Cb 0.44 2.67 -0.08 0.00 -1.52 0.00 0.00 31.29 32.80 1smg h VAL 65 CO 0.02 0.78 2.58 -0.67 0.02 0.00 0.00 177.57 180.30 1smg n ASP 66 N -3.72 4.46 0.14 0.57 -0.08 -0.73 -4.70 116.55 112.49 1smg n ASP 66 Ca -0.10 -2.91 0.02 0.00 -1.51 0.00 0.00 54.79 50.29 1smg n ASP 66 Cb 0.95 -1.66 0.36 0.00 2.34 0.00 0.00 41.12 43.11 1smg n ASP 66 CO 0.00 0.00 0.00 1.05 0.12 0.00 0.00 177.20 178.37 1smg h GLU 67 N 6.57 0.16 -0.01 -0.67 4.11 -1.76 -1.42 114.58 121.56 1smg h GLU 67 Ca 0.49 -0.05 0.00 0.00 0.07 0.00 0.00 59.36 59.87 1smg h GLU 67 Cb 0.73 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.97 1smg h GLU 67 CO 1.67 0.40 -0.00 -0.40 0.07 0.00 0.00 179.01 180.75 1smg n ASP 68 N -4.19 0.91 -1.78 3.06 5.75 -1.26 -4.88 116.55 114.16 1smg n ASP 68 Ca -0.01 -1.29 -0.08 0.00 -0.01 0.00 0.00 54.79 53.40 1smg n ASP 68 Cb 0.34 -0.00 -0.02 0.00 -1.03 0.00 0.00 41.12 40.41 1smg n ASP 68 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1smg n GLY 69 N 1.11 0.21 0.22 6.12 0.00 -0.54 -4.71 105.19 107.61 1smg n GLY 69 Ca 0.21 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.38 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 -1.90 -3.45 113.55 114.46 1smg h SER 70 Ca -0.18 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.14 1smg h SER 70 Cb 0.81 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.90 1smg h SER 70 CO 0.24 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.81 1smg n GLY 71 N -0.73 0.61 3.47 -0.77 0.00 -1.26 -5.04 105.19 101.47 1smg n GLY 71 Ca -0.01 -0.62 -0.15 0.00 0.00 0.00 0.00 46.02 45.24 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 -4.68 115.64 105.98 1smg s THR 72 Ca 0.00 -0.07 -0.12 0.00 -1.18 0.00 0.00 61.69 60.32 1smg s THR 72 Cb 0.00 -0.87 -0.05 0.00 1.34 0.00 0.00 72.50 72.93 1smg s THR 72 CO 0.00 -0.04 0.27 -0.63 -0.54 0.00 0.00 174.62 173.68 1smg s ILE 73 N -0.45 5.30 0.35 2.99 -1.09 -0.28 -4.93 121.20 123.09 1smg s ILE 73 Ca -0.06 0.50 0.08 0.00 -2.23 0.00 0.00 60.65 58.94 1smg s ILE 73 Cb -0.03 -3.57 -0.04 0.00 -1.58 0.00 0.00 42.46 37.23 1smg s ILE 73 CO 0.05 0.51 0.13 -1.81 -1.23 0.00 0.00 174.94 172.59 1smg s ASP 74 N -0.39 4.59 0.32 3.58 1.01 -1.26 -2.06 116.67 122.46 1smg s ASP 74 Ca 0.17 -0.84 0.08 0.00 0.71 0.00 0.00 52.55 52.67 1smg s ASP 74 Cb -0.13 -0.67 0.80 0.00 1.01 0.00 0.00 42.92 43.92 1smg s ASP 74 CO 0.06 -0.32 1.77 0.15 0.21 0.00 0.00 175.17 177.04 1smg h PHE 75 N 1.56 1.02 -0.63 4.23 3.57 -1.97 0.25 116.94 124.97 1smg h PHE 75 Ca -0.43 0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.08 1smg h PHE 75 Cb 1.25 -0.30 -0.03 0.00 2.79 0.00 0.00 35.95 39.66 1smg h PHE 75 CO 0.63 0.20 0.33 1.05 -2.23 0.00 0.00 178.31 178.30 1smg h GLU 76 N 0.70 0.88 0.00 1.11 4.11 -2.00 -1.92 114.58 117.47 1smg h GLU 76 Ca 0.58 -0.10 0.00 0.00 0.07 0.00 0.00 59.36 59.92 1smg h GLU 76 Cb 0.99 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 30.06 1smg h GLU 76 CO -0.38 0.66 -0.51 0.39 0.07 0.00 0.00 179.01 179.23 1smg n GLU 77 N -4.37 0.27 -0.01 1.06 1.02 0.59 -3.97 120.64 115.22 1smg n GLU 77 Ca 0.06 0.10 -0.13 0.00 -0.02 0.00 0.00 57.16 57.17 1smg n GLU 77 Cb 0.11 -1.69 -0.09 0.00 -0.02 0.00 0.00 31.44 29.75 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 0.04 -0.96 -0.32 3.04 0.08 -2.75 116.94 116.08 1smg h PHE 78 Ca 0.00 -0.01 0.24 0.00 3.98 0.00 0.00 57.97 62.18 1smg h PHE 78 Cb 0.73 -0.01 -0.07 0.00 2.56 0.00 0.00 35.95 39.16 1smg h PHE 78 CO 0.00 0.46 0.64 -0.07 -2.02 0.00 0.00 178.31 177.32 1smg h LEU 79 N -0.38 0.33 -0.20 0.59 3.38 -1.65 0.16 115.31 117.54 1smg h LEU 79 Ca 0.00 0.05 -0.02 0.00 0.09 0.00 0.00 57.88 58.00 1smg h LEU 79 Cb 0.45 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.18 1smg h LEU 79 CO 0.00 0.11 0.06 0.58 0.09 0.00 0.00 178.44 179.28 1smg h VAL 80 N 0.32 1.19 -0.76 1.22 2.07 -1.65 -2.42 116.25 116.21 1smg h VAL 80 Ca 0.51 -0.58 0.09 0.00 0.82 0.00 0.00 66.70 67.53 1smg h VAL 80 Cb 1.42 1.20 -0.05 0.00 -1.52 0.00 0.00 31.29 32.34 1smg h VAL 80 CO -0.18 0.18 0.50 -0.03 0.02 0.00 0.00 177.57 178.07 1smg h MET 81 N 0.15 0.69 0.34 1.57 -1.53 -0.49 0.28 114.93 115.94 1smg h MET 81 Ca 0.06 -0.04 -0.02 0.00 -3.44 0.00 0.00 59.70 56.27 1smg h MET 81 Cb 0.23 -0.16 0.00 0.00 -0.55 0.00 0.00 31.60 31.12 1smg h MET 81 CO -0.00 0.46 -0.16 0.52 0.14 0.00 0.00 176.91 177.86 1smg h MET 82 N 0.71 -0.44 0.00 0.39 2.07 -0.93 -2.56 114.93 114.18 1smg h MET 82 Ca 0.34 0.03 0.00 0.00 -2.07 0.00 0.00 59.70 58.00 1smg h MET 82 Cb 0.40 0.10 0.00 0.00 -1.87 0.00 0.00 31.60 30.23 1smg h MET 82 CO -0.12 -0.29 0.00 0.28 1.07 0.00 0.00 176.91 177.84 1smg n VAL 83 N -3.34 1.51 -0.17 -2.22 0.31 -1.01 -2.18 118.33 111.23 1smg n VAL 83 Ca -0.06 0.41 -0.10 0.00 -0.01 0.00 0.00 64.34 64.59 1smg n VAL 83 Cb 0.18 -1.32 0.00 0.00 -0.91 0.00 0.00 33.84 31.79 1smg n VAL 83 CO 0.00 0.00 0.00 0.03 -1.32 0.00 0.00 176.83 175.54 1smg h ARG 84 N 0.00 0.91 0.03 5.55 3.08 -0.02 -3.08 114.38 120.84 1smg h ARG 84 Ca 0.00 -0.32 -0.30 0.00 0.07 0.00 0.00 59.98 59.44 1smg h ARG 84 Cb 0.11 -0.07 -0.04 0.00 0.08 0.00 0.00 29.97 30.05 1smg h ARG 84 CO 0.00 0.97 -1.67 1.96 -1.07 0.00 0.00 179.97 180.15 1smg h GLN 85 N 0.77 0.06 0.00 0.04 7.50 -1.35 -2.82 115.11 119.30 1smg h GLN 85 Ca 0.13 -0.10 0.00 0.00 0.50 0.00 0.00 58.65 59.18 1smg h GLN 85 Cb 0.59 0.04 0.00 0.00 0.05 0.00 0.00 27.48 28.16 1smg h GLN 85 CO 0.04 0.69 0.00 -1.33 -1.50 0.00 0.00 178.83 176.73 1smg n MET 86 N -3.17 0.00 -0.09 1.46 2.81 -1.02 -4.14 117.12 112.97 1smg n MET 86 Ca -0.17 0.33 0.04 0.00 -1.81 0.00 0.00 57.70 56.08 1smg n MET 86 Cb 1.04 -0.91 0.06 0.00 -0.71 0.00 0.00 33.22 32.70 1smg n MET 86 CO 0.00 0.00 0.00 0.36 1.51 0.00 0.00 175.97 177.84 1smg n LYS 87 N -0.74 1.58 0.00 0.03 -0.00 -1.23 -5.11 118.16 112.69 1smg n LYS 87 Ca 0.00 -1.75 0.00 0.00 -0.00 0.00 0.00 58.31 56.56 1smg n LYS 87 Cb 0.00 -1.07 0.00 0.00 -0.00 0.00 0.00 35.03 33.96 1smg n LYS 87 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.40 177.79 1smg n GLU 88 N -0.75 0.00 0.00 -1.58 1.02 -1.07 -2.53 120.64 115.73 1smg n GLU 88 Ca 0.06 0.00 0.14 0.00 -0.02 0.00 0.00 57.16 57.34 1smg n GLU 88 Cb 0.49 0.00 0.62 0.00 -0.02 0.00 0.00 31.44 32.53 1smg n GLU 88 CO 0.00 0.00 0.00 -0.40 1.18 0.00 0.00 177.13 177.91 1smg n ASP 89 N -3.32 0.14 0.00 1.62 5.75 -1.26 -4.87 116.55 114.61 1smg n ASP 89 Ca 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 54.79 54.83 1smg n ASP 89 Cb 0.00 -0.28 0.00 0.00 -1.03 0.00 0.00 41.12 39.81 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09