#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jwd n ALA 2 N 0.00 0.00 -0.32 3.04 0.00 -1.26 -4.66 120.51 117.31 1jwd n ALA 2 Ca 0.00 0.00 0.09 0.00 0.00 0.00 0.00 53.44 53.53 1jwd n ALA 2 Cb 0.00 0.00 0.19 0.00 0.00 0.00 0.00 19.45 19.64 1jwd n ALA 2 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.50 178.27 1jwd h SER 3 N 0.00 -0.62 -0.78 0.00 0.02 -2.05 0.12 113.55 110.23 1jwd h SER 3 Ca 0.00 0.26 0.06 0.00 -0.84 0.00 0.00 61.79 61.27 1jwd h SER 3 Cb 0.00 0.50 -0.05 0.00 0.14 0.00 0.00 62.40 62.99 1jwd h SER 3 CO 0.00 -0.30 0.51 -0.65 -1.14 0.00 0.00 176.83 175.25 1jwd h PRO 4 N 0.02 0.85 0.09 3.45 0.11 -2.01 -0.02 132.00 134.49 1jwd h PRO 4 Ca 0.50 -0.05 -0.14 0.00 0.11 0.00 0.00 66.00 66.42 1jwd h PRO 4 Cb 0.90 -0.19 0.01 0.00 0.11 0.00 0.00 31.00 31.82 1jwd h PRO 4 CO -0.89 0.56 -0.65 1.25 -0.21 0.00 0.00 178.00 178.06 1jwd h LEU 5 N 0.87 0.29 -0.72 2.35 5.85 -1.37 -3.34 115.31 119.24 1jwd h LEU 5 Ca 0.33 -0.93 0.15 0.00 0.84 0.00 0.00 57.88 58.26 1jwd h LEU 5 Cb 0.19 -0.09 -0.10 0.00 0.37 0.00 0.00 40.66 41.03 1jwd h LEU 5 CO -0.11 1.30 0.20 0.44 -0.34 0.00 0.00 178.44 179.93 1jwd h ASP 6 N -0.59 0.08 -0.86 1.25 3.32 -0.42 0.22 116.42 119.42 1jwd h ASP 6 Ca -0.13 0.13 0.01 0.00 0.02 0.00 0.00 57.03 57.06 1jwd h ASP 6 Cb 1.44 0.16 -0.04 0.00 0.22 0.00 0.00 39.33 41.11 1jwd h ASP 6 CO 0.08 0.01 0.57 0.06 -1.72 0.00 0.00 179.24 178.23 1jwd h GLN 7 N 0.31 1.13 0.19 3.56 -0.00 -1.18 0.30 115.11 119.42 1jwd h GLN 7 Ca 0.40 -0.07 -0.01 0.00 -0.00 0.00 0.00 58.65 58.97 1jwd h GLN 7 Cb 0.65 -0.25 0.00 0.00 -0.00 0.00 0.00 27.48 27.87 1jwd h GLN 7 CO -0.46 0.75 -0.09 0.00 -0.00 0.00 0.00 178.83 179.02 1jwd h ALA 8 N 1.47 -0.26 -0.87 0.06 0.00 -0.76 0.22 119.26 119.13 1jwd h ALA 8 Ca 0.31 -0.22 0.05 0.00 0.00 0.00 0.00 54.91 55.06 1jwd h ALA 8 Cb -0.13 0.10 -0.06 0.00 0.00 0.00 0.00 17.79 17.70 1jwd h ALA 8 CO -0.07 -0.38 0.55 -0.84 0.00 0.00 0.00 179.25 178.51 1jwd h ILE 9 N -0.79 1.09 -0.88 0.00 3.07 -1.16 0.17 117.51 119.02 1jwd h ILE 9 Ca -0.03 -0.36 0.22 0.00 1.55 0.00 0.00 64.86 66.25 1jwd h ILE 9 Cb 0.52 -0.03 -0.13 0.00 -0.27 0.00 0.00 36.82 36.90 1jwd h ILE 9 CO 0.04 0.19 0.35 1.23 -1.05 0.00 0.00 178.15 178.91 1jwd h GLY 10 N 1.04 1.47 0.93 0.16 0.00 -0.28 0.15 103.07 106.54 1jwd h GLY 10 Ca 0.36 -0.13 -0.04 0.00 0.00 0.00 0.00 47.33 47.51 1jwd h GLY 10 CO -0.14 -0.29 -0.47 -2.00 0.00 0.00 0.00 176.54 173.63 1jwd h LEU 11 N 0.35 -1.14 -0.59 3.11 7.12 0.15 0.29 115.31 124.60 1jwd h LEU 11 Ca 0.55 0.05 0.12 0.00 0.13 0.00 0.00 57.88 58.72 1jwd h LEU 11 Cb 1.06 0.31 -0.09 0.00 -0.53 0.00 0.00 40.66 41.40 1jwd h LEU 11 CO -0.55 -0.79 0.06 -0.07 -0.13 0.00 0.00 178.44 176.96 1jwd h LEU 12 N -1.29 -0.14 -0.07 2.25 4.07 -1.07 0.13 115.31 119.19 1jwd h LEU 12 Ca -0.13 0.13 -0.00 0.00 0.08 0.00 0.00 57.88 57.96 1jwd h LEU 12 Cb 1.00 0.21 -0.00 0.00 1.08 0.00 0.00 40.66 42.94 1jwd h LEU 12 CO 0.19 -0.06 0.04 0.40 -1.08 0.00 0.00 178.44 177.94 1jwd h ILE 13 N 0.18 1.07 0.25 1.22 2.04 -0.87 -0.65 117.51 120.75 1jwd h ILE 13 Ca 0.31 -0.21 -0.00 0.00 1.00 0.00 0.00 64.86 65.96 1jwd h ILE 13 Cb 0.48 1.08 -0.01 0.00 -0.74 0.00 0.00 36.82 37.63 1jwd h ILE 13 CO -0.45 0.06 -0.18 1.23 0.00 0.00 0.00 178.15 178.81 1jwd h GLY 14 N 0.04 -0.44 -0.04 5.37 0.00 0.46 0.19 103.07 108.64 1jwd h GLY 14 Ca 0.03 0.20 0.06 0.00 0.00 0.00 0.00 47.33 47.62 1jwd h GLY 14 CO -0.00 -0.18 -0.34 -2.22 0.00 0.00 0.00 176.54 173.79 1jwd h ILE 15 N -0.44 0.23 0.09 2.60 2.04 -0.73 -1.69 117.51 119.62 1jwd h ILE 15 Ca -0.02 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.87 1jwd h ILE 15 Cb 0.38 0.23 -0.04 0.00 -0.74 0.00 0.00 36.82 36.65 1jwd h ILE 15 CO 0.00 0.00 -0.34 0.15 0.00 0.00 0.00 178.15 177.96 1jwd h PHE 16 N -0.34 -0.93 0.00 1.37 3.57 -0.68 -2.93 116.94 117.00 1jwd h PHE 16 Ca 0.13 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.66 1jwd h PHE 16 Cb 0.55 0.40 0.00 0.00 2.79 0.00 0.00 35.95 39.69 1jwd h PHE 16 CO -0.49 -0.44 0.00 0.45 -2.23 0.00 0.00 178.31 175.60 1jwd h HIS 17 N -0.54 0.00 0.16 0.41 3.86 -0.22 0.34 115.15 119.16 1jwd h HIS 17 Ca 0.04 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.25 1jwd h HIS 17 Cb 0.59 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.05 1jwd h HIS 17 CO -0.32 0.00 -0.13 0.87 0.86 0.00 0.00 177.93 179.22 1jwd h LYS 18 N 0.00 -0.29 -0.03 2.45 1.57 -1.12 0.42 116.57 119.57 1jwd h LYS 18 Ca 0.00 0.02 -0.24 0.00 -1.87 0.00 0.00 60.65 58.56 1jwd h LYS 18 Cb 0.37 0.06 0.02 0.00 0.08 0.00 0.00 32.23 32.76 1jwd h LYS 18 CO 0.00 -0.19 -0.90 1.88 -0.57 0.00 0.00 179.45 179.67 1jwd h TYR 19 N -0.30 0.97 -0.54 -1.35 -1.99 -1.25 -1.06 116.97 111.46 1jwd h TYR 19 Ca -0.00 -0.50 -0.05 0.00 2.00 0.00 0.00 58.73 60.17 1jwd h TYR 19 Cb 0.27 -0.12 -0.03 0.00 2.00 0.00 0.00 36.73 38.86 1jwd h TYR 19 CO -0.11 1.34 0.14 0.77 -0.00 0.00 0.00 178.16 180.30 1jwd h SER 20 N 0.32 0.76 -0.55 3.88 0.02 -1.06 -2.52 113.55 114.40 1jwd h SER 20 Ca -0.10 -0.13 0.07 0.00 -0.84 0.00 0.00 61.79 60.79 1jwd h SER 20 Cb 1.56 -0.20 -0.10 0.00 0.14 0.00 0.00 62.40 63.81 1jwd h SER 20 CO 0.18 0.74 -0.51 1.23 -1.14 0.00 0.00 176.83 177.33 1jwd h GLY 21 N 0.96 -0.75 -0.42 -3.77 0.00 0.17 0.18 103.07 99.45 1jwd h GLY 21 Ca 0.18 0.66 0.15 0.00 0.00 0.00 0.00 47.33 48.32 1jwd h GLY 21 CO -0.00 -0.12 -0.12 1.70 0.00 0.00 0.00 176.54 178.00 1jwd h LYS 22 N -0.28 0.03 -1.32 4.80 3.64 -0.76 0.24 116.57 122.91 1jwd h LYS 22 Ca 0.13 -0.00 -0.31 0.00 -1.27 0.00 0.00 60.65 59.20 1jwd h LYS 22 Cb 0.56 -0.01 -0.15 0.00 -0.41 0.00 0.00 32.23 32.23 1jwd h LYS 22 CO -0.67 0.02 0.40 -0.85 -2.27 0.00 0.00 179.45 176.07 1jwd n GLU 23 N -5.43 1.76 -1.97 1.90 0.28 -0.75 -4.81 120.64 111.62 1jwd n GLU 23 Ca 0.11 -1.58 0.00 0.00 -0.16 0.00 0.00 57.16 55.53 1jwd n GLU 23 Cb 0.41 -1.62 0.00 0.00 1.43 0.00 0.00 31.44 31.66 1jwd n GLU 23 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1jwd n GLY 24 N 0.07 0.77 4.05 -1.84 0.00 0.77 -4.40 105.19 104.61 1jwd n GLY 24 Ca 0.31 -0.52 -0.29 0.00 0.00 0.00 0.00 46.02 45.52 1jwd n GLY 24 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1jwd n ASP 25 N 0.46 -1.18 -4.11 1.61 2.03 0.56 -4.90 116.55 111.02 1jwd n ASP 25 Ca 0.00 -1.02 -0.30 0.00 0.52 0.00 0.00 54.79 53.99 1jwd n ASP 25 Cb 0.43 -2.89 0.19 0.00 -0.72 0.00 0.00 41.12 38.13 1jwd n ASP 25 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 1jwd s LYS 26 N -6.72 0.19 -0.50 -0.67 -0.14 -1.15 -4.84 119.74 105.92 1jwd s LYS 26 Ca 0.23 -0.25 0.02 0.00 -1.36 0.00 0.00 55.97 54.61 1jwd s LYS 26 Cb -0.12 -1.78 0.47 0.00 -1.68 0.00 0.00 37.83 34.71 1jwd s LYS 26 CO 0.91 -2.74 1.69 0.72 -0.76 0.00 0.00 175.35 175.17 1jwd n HIS 27 N -4.03 2.91 -3.53 3.18 8.25 -1.26 -4.68 115.22 116.05 1jwd n HIS 27 Ca 0.14 -2.60 -0.16 0.00 -0.26 0.00 0.00 57.72 54.85 1jwd n HIS 27 Cb 0.59 -0.97 -0.05 0.00 1.12 0.00 0.00 29.99 30.68 1jwd n HIS 27 CO 0.00 0.00 0.00 0.99 0.64 0.00 0.00 176.34 177.97 1jwd s THR 28 N -4.57 0.01 -0.01 1.59 2.01 -1.26 -1.20 115.64 112.20 1jwd s THR 28 Ca 0.58 -0.09 0.07 0.00 0.31 0.00 0.00 61.69 62.57 1jwd s THR 28 Cb 0.47 -0.97 -0.02 0.00 0.01 0.00 0.00 72.50 71.99 1jwd s THR 28 CO 0.01 -0.05 -0.23 -0.76 -0.69 0.00 0.00 174.62 172.90 1jwd s LEU 29 N -1.62 2.05 0.49 4.42 1.43 0.33 -4.54 118.68 121.23 1jwd s LEU 29 Ca -0.08 -0.42 -0.19 0.00 -1.03 0.00 0.00 54.13 52.40 1jwd s LEU 29 Cb -0.01 -1.18 -0.09 0.00 0.03 0.00 0.00 46.19 44.94 1jwd s LEU 29 CO 0.03 0.28 1.01 -0.44 0.23 0.00 0.00 176.35 177.46 1jwd s SER 30 N -0.57 6.50 0.30 2.29 0.01 -1.26 0.09 113.70 121.05 1jwd s SER 30 Ca 0.09 1.79 0.06 0.00 1.31 0.00 0.00 55.95 59.20 1jwd s SER 30 Cb -0.09 -2.54 0.79 0.00 0.21 0.00 0.00 66.02 64.38 1jwd s SER 30 CO -0.01 -0.67 1.73 0.07 0.41 0.00 0.00 173.24 174.77 1jwd h LYS 31 N 1.43 0.55 -0.02 12.44 2.10 -1.19 0.34 116.57 132.22 1jwd h LYS 31 Ca -0.49 -0.03 -0.18 0.00 -2.00 0.00 0.00 60.65 57.95 1jwd h LYS 31 Cb 1.20 -0.12 -0.01 0.00 -0.90 0.00 0.00 32.23 32.40 1jwd h LYS 31 CO 0.60 0.36 -0.79 -0.22 -2.00 0.00 0.00 179.45 177.40 1jwd h LYS 32 N 0.56 0.18 -0.40 0.07 3.64 -1.92 0.38 116.57 119.08 1jwd h LYS 32 Ca 0.59 -0.17 -0.03 0.00 -1.27 0.00 0.00 60.65 59.77 1jwd h LYS 32 Cb 1.08 0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 32.92 1jwd h LYS 32 CO -0.47 0.87 0.13 1.49 -2.27 0.00 0.00 179.45 179.21 1jwd h GLU 33 N 0.11 0.62 -0.26 1.90 4.57 -0.80 0.98 114.58 121.69 1jwd h GLU 33 Ca -0.03 -0.13 0.05 0.00 -1.18 0.00 0.00 59.36 58.07 1jwd h GLU 33 Cb 1.38 -0.09 -0.05 0.00 -0.16 0.00 0.00 28.75 29.83 1jwd h GLU 33 CO 0.12 0.61 -0.05 1.25 -1.18 0.00 0.00 179.01 179.75 1jwd h LEU 34 N 0.50 -0.22 -0.84 1.64 7.12 -0.82 0.29 115.31 122.99 1jwd h LEU 34 Ca 0.13 0.08 0.10 0.00 0.13 0.00 0.00 57.88 58.32 1jwd h LEU 34 Cb 0.25 0.15 -0.08 0.00 -0.53 0.00 0.00 40.66 40.45 1jwd h LEU 34 CO -0.01 -0.08 0.48 0.50 -0.13 0.00 0.00 178.44 179.21 1jwd h LYS 35 N 0.01 0.76 -0.07 1.25 3.64 -0.31 0.43 116.57 122.28 1jwd h LYS 35 Ca 0.13 -0.05 0.02 0.00 -1.27 0.00 0.00 60.65 59.48 1jwd h LYS 35 Cb 0.19 -0.17 -0.02 0.00 -0.41 0.00 0.00 32.23 31.82 1jwd h LYS 35 CO -0.26 0.50 -0.04 1.49 -2.27 0.00 0.00 179.45 178.87 1jwd h GLU 36 N 0.78 -0.03 -0.54 1.90 4.57 0.00 0.15 114.58 121.41 1jwd h GLU 36 Ca 0.41 0.00 0.10 0.00 -1.18 0.00 0.00 59.36 58.69 1jwd h GLU 36 Cb 0.41 0.01 -0.11 0.00 -0.16 0.00 0.00 28.75 28.90 1jwd h GLU 36 CO -0.26 -0.02 -0.33 1.25 -1.18 0.00 0.00 179.01 178.46 1jwd h LEU 37 N -0.04 -1.13 0.55 1.64 6.46 0.19 0.38 115.31 123.37 1jwd h LEU 37 Ca 0.04 0.22 -0.03 0.00 -0.12 0.00 0.00 57.88 57.99 1jwd h LEU 37 Cb 0.10 0.55 0.01 0.00 -0.73 0.00 0.00 40.66 40.58 1jwd h LEU 37 CO -0.09 -0.31 -0.27 0.40 -0.62 0.00 0.00 178.44 177.56 1jwd h ILE 38 N -0.19 0.44 -1.00 4.05 2.04 -0.45 0.14 117.51 122.56 1jwd h ILE 38 Ca 0.22 -0.09 0.14 0.00 1.00 0.00 0.00 64.86 66.12 1jwd h ILE 38 Cb 0.54 0.48 -0.09 0.00 -0.74 0.00 0.00 36.82 37.02 1jwd h ILE 38 CO -0.64 0.01 0.63 1.56 0.00 0.00 0.00 178.15 179.71 1jwd h GLN 39 N -0.80 0.89 0.06 2.37 1.08 -0.34 0.38 115.11 118.76 1jwd h GLN 39 Ca -0.08 -0.05 -0.00 0.00 -1.45 0.00 0.00 58.65 57.07 1jwd h GLN 39 Cb 0.59 -0.20 0.00 0.00 -0.05 0.00 0.00 27.48 27.82 1jwd h GLN 39 CO 0.12 0.59 -0.03 -0.22 -0.95 0.00 0.00 178.83 178.35 1jwd h LYS 40 N 0.92 -0.08 0.14 1.46 1.63 -0.78 -3.36 116.57 116.50 1jwd h LYS 40 Ca 0.52 0.01 -0.01 0.00 -0.85 0.00 0.00 60.65 60.32 1jwd h LYS 40 Cb 0.61 0.02 0.00 0.00 -0.60 0.00 0.00 32.23 32.26 1jwd h LYS 40 CO -0.29 0.29 -0.07 0.93 -3.45 0.00 0.00 179.45 176.86 1jwd h GLU 41 N -0.98 -0.18 -3.54 1.90 4.39 -0.51 -3.32 114.58 112.33 1jwd h GLU 41 Ca -0.01 0.01 -0.75 0.00 0.34 0.00 0.00 59.36 58.96 1jwd h GLU 41 Cb 0.41 0.04 -0.13 0.00 -0.10 0.00 0.00 28.75 28.97 1jwd h GLU 41 CO 0.01 0.22 2.24 1.28 -1.16 0.00 0.00 179.01 181.61 1jwd n LEU 42 N -4.88 6.76 -3.40 1.33 4.77 0.13 -4.91 117.00 116.81 1jwd n LEU 42 Ca -0.07 -4.57 -0.32 0.00 -0.03 0.00 0.00 56.01 51.02 1jwd n LEU 42 Cb 0.24 -1.50 -0.06 0.00 -2.33 0.00 0.00 43.42 39.77 1jwd n LEU 42 CO 0.21 1.37 1.83 0.41 -1.33 0.00 0.00 177.39 179.87 1jwd n THR 43 N 3.57 1.19 -1.97 -5.08 -1.04 -1.25 -4.46 114.28 105.24 1jwd n THR 43 Ca 0.43 -0.90 -0.25 0.00 -2.04 0.00 0.00 64.05 61.29 1jwd n THR 43 Cb 0.36 -2.07 -0.07 0.00 -1.82 0.00 0.00 70.33 66.74 1jwd n THR 43 CO 0.00 0.00 0.00 0.27 -0.64 0.00 0.00 175.07 174.70 1jwd s ILE 44 N 5.18 3.43 0.55 12.58 -5.25 -1.26 -4.75 121.20 131.67 1jwd s ILE 44 Ca 0.47 -0.67 0.34 0.00 -0.99 0.00 0.00 60.65 59.80 1jwd s ILE 44 Cb 0.11 -4.35 0.51 0.00 2.95 0.00 0.00 42.46 41.68 1jwd s ILE 44 CO 0.13 -0.79 1.81 1.23 -1.79 0.00 0.00 174.94 175.53 1jwd h GLY 45 N 18.74 0.00 -6.30 6.27 0.00 -1.92 -3.15 103.07 116.70 1jwd h GLY 45 Ca 0.16 0.00 -0.50 0.00 0.00 0.00 0.00 47.33 46.99 1jwd h GLY 45 CO 1.18 0.00 2.02 -1.14 0.00 0.00 0.00 176.54 178.60 1jwd n SER 46 N -4.10 2.43 0.19 0.19 3.41 -1.26 -4.76 113.62 109.71 1jwd n SER 46 Ca 0.22 -2.48 0.11 0.00 -0.26 0.00 0.00 58.87 56.46 1jwd n SER 46 Cb 1.13 -0.91 0.61 0.00 -0.26 0.00 0.00 64.21 64.78 1jwd n SER 46 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 1jwd h LYS 47 N 8.00 0.00 -0.97 4.33 6.56 -1.98 0.55 116.57 133.06 1jwd h LYS 47 Ca 0.35 0.00 0.22 0.00 -1.06 0.00 0.00 60.65 60.16 1jwd h LYS 47 Cb 0.48 0.00 -0.08 0.00 -0.57 0.00 0.00 32.23 32.06 1jwd h LYS 47 CO 1.76 0.00 0.62 -0.07 -2.06 0.00 0.00 179.45 179.70 1jwd h LEU 48 N 0.00 0.52 -0.14 2.94 3.38 -1.90 0.99 115.31 121.10 1jwd h LEU 48 Ca 0.00 0.07 0.00 0.00 0.09 0.00 0.00 57.88 58.04 1jwd h LEU 48 Cb 0.19 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 40.91 1jwd h LEU 48 CO 0.00 0.18 0.00 0.00 0.09 0.00 0.00 178.44 178.71 1jwd n GLN 49 N -4.61 0.02 -0.27 1.13 6.02 0.18 -3.09 117.38 116.77 1jwd n GLN 49 Ca 0.22 0.41 0.23 0.00 -0.01 0.00 0.00 57.00 57.85 1jwd n GLN 49 Cb 0.71 -1.55 0.56 0.00 1.02 0.00 0.00 30.24 30.98 1jwd n GLN 49 CO 0.00 0.00 0.00 -0.44 -1.01 0.00 0.00 177.06 175.61 1jwd h ASP 50 N 0.00 0.33 -0.32 1.08 5.19 -0.99 0.35 116.42 122.06 1jwd h ASP 50 Ca 0.00 0.05 0.06 0.00 -0.62 0.00 0.00 57.03 56.51 1jwd h ASP 50 Cb 0.12 -0.01 -0.05 0.00 0.18 0.00 0.00 39.33 39.57 1jwd h ASP 50 CO 0.00 0.10 -0.01 0.00 -3.12 0.00 0.00 179.24 176.21 1jwd h ALA 51 N 1.59 0.27 -0.27 3.45 0.00 -1.77 0.21 119.26 122.73 1jwd h ALA 51 Ca 0.52 0.10 0.00 0.00 0.00 0.00 0.00 54.91 55.53 1jwd h ALA 51 Cb 1.47 0.17 -0.01 0.00 0.00 0.00 0.00 17.79 19.41 1jwd h ALA 51 CO -0.18 -0.42 0.18 0.93 0.00 0.00 0.00 179.25 179.76 1jwd h GLU 52 N 0.08 0.36 -0.76 0.00 5.08 -0.63 -2.40 114.58 116.30 1jwd h GLU 52 Ca 0.15 -0.02 0.10 0.00 -1.00 0.00 0.00 59.36 58.58 1jwd h GLU 52 Cb 0.21 -0.08 -0.07 0.00 0.50 0.00 0.00 28.75 29.31 1jwd h GLU 52 CO -0.27 0.25 0.40 0.82 -1.00 0.00 0.00 179.01 179.21 1jwd h ILE 53 N 0.36 0.87 -0.12 3.13 1.08 -0.37 0.26 117.51 122.71 1jwd h ILE 53 Ca 0.10 -0.23 -0.12 0.00 -0.39 0.00 0.00 64.86 64.22 1jwd h ILE 53 Cb -0.03 0.13 -0.01 0.00 -3.07 0.00 0.00 36.82 33.84 1jwd h ILE 53 CO -0.02 0.12 -0.43 -0.37 -0.69 0.00 0.00 178.15 176.76 1jwd h VAL 54 N 0.68 1.32 -0.20 1.67 -1.51 -0.22 0.31 116.25 118.30 1jwd h VAL 54 Ca 0.37 -1.59 -0.01 0.00 -1.23 0.00 0.00 66.70 64.25 1jwd h VAL 54 Cb 0.38 1.71 -0.01 0.00 -2.13 0.00 0.00 31.29 31.24 1jwd h VAL 54 CO -0.26 0.48 0.09 0.50 -1.23 0.00 0.00 177.57 177.14 1jwd h LYS 55 N 0.23 0.30 -0.57 5.19 1.63 -0.90 -0.52 116.57 121.93 1jwd h LYS 55 Ca 0.02 -0.05 0.05 0.00 -0.85 0.00 0.00 60.65 59.82 1jwd h LYS 55 Cb 0.86 -0.05 -0.05 0.00 -0.60 0.00 0.00 32.23 32.39 1jwd h LYS 55 CO 0.07 0.34 0.30 1.25 -3.45 0.00 0.00 179.45 177.96 1jwd h LEU 56 N 0.19 0.42 -0.66 5.20 6.46 -0.44 0.74 115.31 127.22 1jwd h LEU 56 Ca 0.07 0.03 -0.13 0.00 -0.12 0.00 0.00 57.88 57.73 1jwd h LEU 56 Cb 0.15 -0.05 -0.01 0.00 -0.73 0.00 0.00 40.66 40.02 1jwd h LEU 56 CO -0.01 0.28 -0.35 0.00 -0.62 0.00 0.00 178.44 177.75 1jwd h MET 57 N 0.56 0.65 -0.02 1.25 -0.00 -0.30 0.42 114.93 117.48 1jwd h MET 57 Ca 0.26 -0.31 0.03 0.00 -0.00 0.00 0.00 59.70 59.68 1jwd h MET 57 Cb 0.17 -0.01 -0.04 0.00 -0.00 0.00 0.00 31.60 31.72 1jwd h MET 57 CO -0.18 0.90 -0.20 0.22 -0.00 0.00 0.00 176.91 177.66 1jwd h ASP 58 N 0.55 -0.60 -0.20 -0.10 3.58 -0.53 0.15 116.42 119.27 1jwd h ASP 58 Ca 0.06 0.09 0.05 0.00 0.42 0.00 0.00 57.03 57.65 1jwd h ASP 58 Cb 0.86 0.25 -0.06 0.00 1.72 0.00 0.00 39.33 42.10 1jwd h ASP 58 CO 0.07 -0.27 -0.17 0.44 -2.88 0.00 0.00 179.24 176.44 1jwd h ASP 59 N -0.31 -0.54 -0.00 2.28 3.32 -0.33 0.22 116.42 121.06 1jwd h ASP 59 Ca 0.07 0.11 0.03 0.00 0.02 0.00 0.00 57.03 57.25 1jwd h ASP 59 Cb 0.40 0.26 -0.05 0.00 0.22 0.00 0.00 39.33 40.17 1jwd h ASP 59 CO -0.20 -0.21 -0.28 -0.07 -1.72 0.00 0.00 179.24 176.76 1jwd h LEU 60 N -0.18 -0.82 -0.59 1.55 3.38 -0.65 -3.13 115.31 114.87 1jwd h LEU 60 Ca 0.12 0.11 -0.15 0.00 0.09 0.00 0.00 57.88 58.05 1jwd h LEU 60 Cb 0.36 0.34 -0.02 0.00 0.09 0.00 0.00 40.66 41.42 1jwd h LEU 60 CO -0.30 -0.34 -0.69 -2.24 0.09 0.00 0.00 178.44 174.95 1jwd h ASP 61 N -0.42 0.11 -0.89 -0.43 3.04 -0.26 -3.29 116.42 114.28 1jwd h ASP 61 Ca 0.06 -0.07 0.21 0.00 -3.24 0.00 0.00 57.03 54.00 1jwd h ASP 61 Cb 0.51 -0.03 -0.12 0.00 -1.04 0.00 0.00 39.33 38.64 1jwd h ASP 61 CO -0.24 0.76 0.38 -0.09 -2.04 0.00 0.00 179.24 178.01 1jwd h ARG 62 N 0.06 0.38 -1.01 4.15 2.43 -0.52 0.61 114.38 120.48 1jwd h ARG 62 Ca -0.01 -0.02 0.36 0.00 -0.81 0.00 0.00 59.98 59.49 1jwd h ARG 62 Cb 1.22 -0.09 -0.16 0.00 -0.42 0.00 0.00 29.97 30.53 1jwd h ARG 62 CO 0.10 0.25 0.57 -0.91 -1.51 0.00 0.00 179.97 178.47 1jwd h ASN 63 N 0.40 0.44 -2.02 -3.80 2.35 -1.70 -0.47 115.58 110.78 1jwd h ASN 63 Ca 0.55 0.21 -0.49 0.00 -0.55 0.00 0.00 56.30 56.02 1jwd h ASN 63 Cb 1.03 0.18 -0.40 0.00 0.05 0.00 0.00 38.32 39.18 1jwd h ASN 63 CO -0.52 -0.24 -1.15 0.29 -1.65 0.00 0.00 177.43 174.15 1jwd n LYS 64 N -5.11 1.13 -0.38 0.81 5.02 -0.01 -5.08 118.16 114.54 1jwd n LYS 64 Ca 0.34 -3.48 0.00 0.00 -2.02 0.00 0.00 58.31 53.15 1jwd n LYS 64 Cb 1.10 -1.73 0.00 0.00 -0.02 0.00 0.00 35.03 34.38 1jwd n LYS 64 CO 0.00 0.00 0.00 -0.40 -0.52 0.00 0.00 177.40 176.48 1jwd n ASP 65 N 0.29 0.00 0.00 4.39 5.75 -0.00 -0.89 116.55 126.09 1jwd n ASP 65 Ca 0.25 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 55.03 1jwd n ASP 65 Cb 0.63 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.72 1jwd n ASP 65 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1jwd n GLN 66 N 0.29 0.00 -3.54 0.11 6.02 -1.18 -4.98 117.38 114.11 1jwd n GLN 66 Ca 0.00 0.00 -0.41 0.00 -0.01 0.00 0.00 57.00 56.58 1jwd n GLN 66 Cb 0.00 -0.04 -0.10 0.00 1.02 0.00 0.00 30.24 31.12 1jwd n GLN 66 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 177.06 174.84 1jwd s GLU 67 N -0.21 2.82 -0.91 -1.09 8.01 -0.07 -0.53 118.70 126.73 1jwd s GLU 67 Ca 0.00 -1.20 -0.24 0.00 0.01 0.00 0.00 54.97 53.53 1jwd s GLU 67 Cb 0.00 -3.85 0.03 0.00 -4.31 0.00 0.00 34.13 26.01 1jwd s GLU 67 CO 0.00 -0.82 1.46 0.08 0.01 0.00 0.00 175.26 175.99 1jwd s VAL 68 N 1.56 3.79 0.39 2.63 1.01 0.11 -3.93 120.40 125.97 1jwd s VAL 68 Ca 0.03 -0.33 -0.24 0.00 0.00 0.00 0.00 61.98 61.44 1jwd s VAL 68 Cb -0.21 -4.87 -0.09 0.00 0.00 0.00 0.00 36.38 31.20 1jwd s VAL 68 CO 0.06 -1.78 1.01 0.21 0.00 0.00 0.00 175.10 174.60 1jwd s ASN 69 N 5.02 6.89 0.23 3.32 3.84 -1.26 -0.52 114.94 132.46 1jwd s ASN 69 Ca 0.46 1.92 -0.14 0.00 0.21 0.00 0.00 52.86 55.31 1jwd s ASN 69 Cb -0.04 -2.57 0.29 0.00 -0.55 0.00 0.00 41.25 38.38 1jwd s ASN 69 CO -0.00 -0.40 1.59 0.15 -2.79 0.00 0.00 177.10 175.64 1jwd h PHE 70 N 2.47 -0.63 -0.67 0.43 3.57 -1.51 0.17 116.94 120.76 1jwd h PHE 70 Ca -0.48 0.08 0.04 0.00 3.53 0.00 0.00 57.97 61.14 1jwd h PHE 70 Cb 1.20 0.40 -0.05 0.00 2.79 0.00 0.00 35.95 40.30 1jwd h PHE 70 CO 0.59 -0.37 0.40 0.37 -2.23 0.00 0.00 178.31 177.08 1jwd h GLN 71 N -0.04 0.74 -0.27 1.11 4.15 -1.93 -0.89 115.11 118.00 1jwd h GLN 71 Ca 0.35 -0.04 -0.16 0.00 0.77 0.00 0.00 58.65 59.57 1jwd h GLN 71 Cb 0.59 -0.17 -0.01 0.00 0.21 0.00 0.00 27.48 28.11 1jwd h GLN 71 CO -0.83 0.49 -0.47 0.93 -1.93 0.00 0.00 178.83 177.02 1jwd h GLU 72 N 0.77 0.70 -0.04 1.69 4.39 -1.26 0.32 114.58 121.15 1jwd h GLU 72 Ca 0.28 -0.40 0.04 0.00 0.34 0.00 0.00 59.36 59.62 1jwd h GLU 72 Cb 0.09 0.03 -0.05 0.00 -0.10 0.00 0.00 28.75 28.72 1jwd h GLU 72 CO -0.14 1.02 -0.25 -0.92 -1.16 0.00 0.00 179.01 177.57 1jwd h TYR 73 N 0.56 -0.66 -0.01 4.33 3.20 -0.29 0.19 116.97 124.29 1jwd h TYR 73 Ca 0.03 0.02 0.01 0.00 3.14 0.00 0.00 58.73 61.93 1jwd h TYR 73 Cb 1.03 0.30 -0.01 0.00 1.54 0.00 0.00 36.73 39.59 1jwd h TYR 73 CO 0.05 -0.34 -0.02 0.82 -1.64 0.00 0.00 178.16 177.03 1jwd h ILE 74 N -0.36 0.93 -0.62 1.81 1.08 -0.84 0.10 117.51 119.62 1jwd h ILE 74 Ca 0.07 0.00 0.12 0.00 -0.39 0.00 0.00 64.86 64.66 1jwd h ILE 74 Cb 0.47 0.93 -0.09 0.00 -3.07 0.00 0.00 36.82 35.06 1jwd h ILE 74 CO -0.25 0.00 0.12 0.74 -0.69 0.00 0.00 178.15 178.07 1jwd h THR 75 N -0.04 0.61 -0.44 -0.27 2.02 -0.72 0.37 112.91 114.44 1jwd h THR 75 Ca 0.02 -0.08 -0.06 0.00 0.77 0.00 0.00 66.41 67.05 1jwd h THR 75 Cb 0.06 0.34 -0.02 0.00 -1.74 0.00 0.00 68.15 66.80 1jwd h THR 75 CO -0.03 0.04 0.03 0.15 0.37 0.00 0.00 175.52 176.08 1jwd h PHE 76 N 0.24 0.82 -0.69 3.16 3.04 -0.25 -1.32 116.94 121.94 1jwd h PHE 76 Ca 0.33 -0.13 0.09 0.00 3.98 0.00 0.00 57.97 62.24 1jwd h PHE 76 Cb 0.50 -0.22 -0.04 0.00 2.56 0.00 0.00 35.95 38.75 1jwd h PHE 76 CO -0.26 0.79 0.46 -0.07 -2.02 0.00 0.00 178.31 177.21 1jwd h LEU 77 N 0.61 0.53 -0.19 0.59 3.38 0.34 0.34 115.31 120.92 1jwd h LEU 77 Ca 0.13 0.01 0.04 0.00 0.09 0.00 0.00 57.88 58.15 1jwd h LEU 77 Cb 0.44 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 41.06 1jwd h LEU 77 CO 0.02 0.33 -0.03 1.23 0.09 0.00 0.00 178.44 180.07 1jwd h GLY 78 N 0.60 0.15 0.58 0.83 0.00 -0.20 0.10 103.07 105.13 1jwd h GLY 78 Ca 0.32 0.05 0.07 0.00 0.00 0.00 0.00 47.33 47.76 1jwd h GLY 78 CO -0.11 -0.06 0.27 0.00 0.00 0.00 0.00 176.54 176.65 1jwd h ALA 79 N 1.18 0.76 -0.46 3.60 0.00 0.27 -0.57 119.26 124.04 1jwd h ALA 79 Ca 0.09 0.05 0.03 0.00 0.00 0.00 0.00 54.91 55.07 1jwd h ALA 79 Cb 0.13 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.85 1jwd h ALA 79 CO -0.18 -0.10 0.25 1.25 0.00 0.00 0.00 179.25 180.47 1jwd h LEU 80 N 0.50 0.39 -0.04 0.00 5.85 0.10 0.25 115.31 122.37 1jwd h LEU 80 Ca 0.27 0.01 0.03 0.00 0.84 0.00 0.00 57.88 59.04 1jwd h LEU 80 Cb 0.25 -0.07 -0.04 0.00 0.37 0.00 0.00 40.66 41.17 1jwd h LEU 80 CO -0.22 0.28 -0.15 0.00 -0.34 0.00 0.00 178.44 178.01 1jwd h ALA 81 N 1.22 -0.15 -0.92 1.25 0.00 -0.41 0.10 119.26 120.36 1jwd h ALA 81 Ca 0.19 0.02 0.06 0.00 0.00 0.00 0.00 54.91 55.18 1jwd h ALA 81 Cb 0.06 0.28 -0.06 0.00 0.00 0.00 0.00 17.79 18.06 1jwd h ALA 81 CO -0.11 -0.63 0.58 1.98 0.00 0.00 0.00 179.25 181.07 1jwd h MET 82 N -0.23 1.04 -0.21 0.00 1.85 -0.36 -0.29 114.93 116.72 1jwd h MET 82 Ca 0.06 -0.06 -0.06 0.00 -0.61 0.00 0.00 59.70 59.03 1jwd h MET 82 Cb 0.32 -0.23 -0.01 0.00 0.43 0.00 0.00 31.60 32.11 1jwd h MET 82 CO -0.17 0.69 -0.11 0.82 -0.40 0.00 0.00 176.91 177.73 1jwd h ILE 83 N 1.07 1.31 -0.54 1.77 2.04 -0.11 -2.58 117.51 120.47 1jwd h ILE 83 Ca 0.40 -1.19 0.10 0.00 1.00 0.00 0.00 64.86 65.17 1jwd h ILE 83 Cb 0.16 1.63 -0.08 0.00 -0.74 0.00 0.00 36.82 37.79 1jwd h ILE 83 CO -0.17 0.36 0.10 1.88 0.00 0.00 0.00 178.15 180.32 1jwd h TYR 84 N 0.15 0.15 0.00 1.37 0.05 -0.50 -3.44 116.97 114.74 1jwd h TYR 84 Ca 0.05 0.03 0.00 0.00 0.05 0.00 0.00 58.73 58.86 1jwd h TYR 84 Cb 0.61 0.01 0.00 0.00 1.01 0.00 0.00 36.73 38.36 1jwd h TYR 84 CO 0.06 -0.03 0.00 -1.71 -1.05 0.00 0.00 178.16 175.44 1jwd n ASN 85 N -5.13 0.00 -0.34 3.88 2.85 -0.15 -4.33 115.26 112.04 1jwd n ASN 85 Ca 0.07 0.00 0.14 0.00 -0.11 0.00 0.00 54.58 54.68 1jwd n ASN 85 Cb 0.28 0.00 0.34 0.00 1.24 0.00 0.00 39.78 41.63 1jwd n ASN 85 CO 0.00 0.00 0.00 1.05 -2.11 0.00 0.00 177.26 176.20 1jwd h GLU 86 N 0.00 0.65 -0.94 1.20 4.11 -1.86 0.17 114.58 117.91 1jwd h GLU 86 Ca 0.00 -0.04 0.28 0.00 0.07 0.00 0.00 59.36 59.67 1jwd h GLU 86 Cb 0.00 -0.15 -0.15 0.00 0.50 0.00 0.00 28.75 28.95 1jwd h GLU 86 CO 0.00 0.43 0.35 0.00 0.07 0.00 0.00 179.01 179.86 1jwd h ALA 87 N 1.67 1.55 -0.54 1.06 0.00 -1.75 0.21 119.26 121.47 1jwd h ALA 87 Ca 0.59 0.22 -0.02 0.00 0.00 0.00 0.00 54.91 55.71 1jwd h ALA 87 Cb 1.01 0.29 -0.03 0.00 0.00 0.00 0.00 17.79 19.05 1jwd h ALA 87 CO -0.42 -0.54 0.25 -0.07 0.00 0.00 0.00 179.25 178.47 1jwd h LEU 88 N 0.22 0.68 0.00 0.00 3.38 -0.93 -3.17 115.31 115.49 1jwd h LEU 88 Ca 0.64 -0.06 -0.03 0.00 0.09 0.00 0.00 57.88 58.51 1jwd h LEU 88 Cb 1.38 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 41.95 1jwd h LEU 88 CO -0.67 0.58 -0.18 0.11 0.09 0.00 0.00 178.44 178.38 1jwd h LYS 89 N 0.76 0.00 0.00 1.13 6.56 -0.75 -3.53 116.57 120.74 1jwd h LYS 89 Ca 0.19 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.78 1jwd h LYS 89 Cb 0.09 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 31.75 1jwd h LYS 89 CO -0.02 0.70 0.00 0.41 -2.06 0.00 0.00 179.45 178.48