#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jwd h ALA 2 N 0.00 0.72 -0.65 3.04 0.00 -2.05 -3.38 119.26 116.93 1jwd h ALA 2 Ca 0.00 -0.58 0.13 0.00 0.00 0.00 0.00 54.91 54.46 1jwd h ALA 2 Cb 0.00 -0.10 -0.13 0.00 0.00 0.00 0.00 17.79 17.56 1jwd h ALA 2 CO 0.00 0.79 -0.20 0.77 0.00 0.00 0.00 179.25 180.61 1jwd h SER 3 N 0.00 -0.72 -0.12 0.00 0.02 -2.05 -0.35 113.55 110.34 1jwd h SER 3 Ca -0.01 0.21 0.05 0.00 -0.84 0.00 0.00 61.79 61.20 1jwd h SER 3 Cb 1.32 0.44 -0.06 0.00 0.14 0.00 0.00 62.40 64.25 1jwd h SER 3 CO 0.08 -0.24 -0.27 -0.65 -1.14 0.00 0.00 176.83 174.62 1jwd h PRO 4 N -0.03 -0.33 -0.21 3.45 0.11 -2.01 0.71 132.00 133.69 1jwd h PRO 4 Ca 0.31 0.02 -0.03 0.00 0.11 0.00 0.00 66.00 66.41 1jwd h PRO 4 Cb 0.50 0.07 -0.01 0.00 0.11 0.00 0.00 31.00 31.68 1jwd h PRO 4 CO -0.69 -0.22 0.00 1.25 -0.21 0.00 0.00 178.00 178.14 1jwd h LEU 5 N -0.34 0.37 -0.35 2.35 5.85 -1.71 -2.68 115.31 118.79 1jwd h LEU 5 Ca 0.10 -0.30 0.07 0.00 0.84 0.00 0.00 57.88 58.59 1jwd h LEU 5 Cb 0.49 -0.10 -0.07 0.00 0.37 0.00 0.00 40.66 41.35 1jwd h LEU 5 CO -0.31 0.58 -0.11 0.44 -0.34 0.00 0.00 178.44 178.69 1jwd h ASP 6 N 0.14 -0.41 -0.81 1.25 3.32 -0.61 0.94 116.42 120.24 1jwd h ASP 6 Ca 0.06 0.12 -0.02 0.00 0.02 0.00 0.00 57.03 57.21 1jwd h ASP 6 Cb 0.39 0.25 -0.04 0.00 0.22 0.00 0.00 39.33 40.15 1jwd h ASP 6 CO 0.01 -0.15 0.44 0.06 -1.72 0.00 0.00 179.24 177.88 1jwd h GLN 7 N -0.04 1.14 0.41 3.56 3.07 -0.89 0.23 115.11 122.60 1jwd h GLN 7 Ca 0.17 -0.14 -0.02 0.00 0.09 0.00 0.00 58.65 58.76 1jwd h GLN 7 Cb 0.30 -0.22 0.00 0.00 0.08 0.00 0.00 27.48 27.64 1jwd h GLN 7 CO -0.38 0.85 -0.20 0.00 0.09 0.00 0.00 178.83 179.18 1jwd h ALA 8 N 1.33 -0.55 -0.80 0.06 0.00 -0.74 0.29 119.26 118.85 1jwd h ALA 8 Ca 0.29 -0.18 0.06 0.00 0.00 0.00 0.00 54.91 55.08 1jwd h ALA 8 Cb 0.04 0.21 -0.06 0.00 0.00 0.00 0.00 17.79 17.99 1jwd h ALA 8 CO -0.04 -0.70 0.49 -0.84 0.00 0.00 0.00 179.25 178.15 1jwd h ILE 9 N -0.78 1.04 -0.88 0.00 3.07 -0.84 -0.48 117.51 118.65 1jwd h ILE 9 Ca -0.06 -0.31 0.23 0.00 1.55 0.00 0.00 64.86 66.27 1jwd h ILE 9 Cb 0.53 0.06 -0.13 0.00 -0.27 0.00 0.00 36.82 37.01 1jwd h ILE 9 CO 0.09 0.16 0.30 1.23 -1.05 0.00 0.00 178.15 178.89 1jwd h GLY 10 N 0.90 1.42 0.83 0.16 0.00 -0.31 -0.18 103.07 105.89 1jwd h GLY 10 Ca 0.34 -0.09 -0.04 0.00 0.00 0.00 0.00 47.33 47.55 1jwd h GLY 10 CO -0.16 -0.32 -0.47 -2.00 0.00 0.00 0.00 176.54 173.58 1jwd h LEU 11 N 0.29 -1.17 -0.48 3.11 7.12 0.13 0.24 115.31 124.55 1jwd h LEU 11 Ca 0.55 0.06 0.09 0.00 0.13 0.00 0.00 57.88 58.71 1jwd h LEU 11 Cb 1.08 0.33 -0.08 0.00 -0.53 0.00 0.00 40.66 41.47 1jwd h LEU 11 CO -0.59 -0.75 -0.00 -0.07 -0.13 0.00 0.00 178.44 176.90 1jwd h LEU 12 N -1.20 -0.21 0.18 2.25 4.07 -1.29 0.60 115.31 119.71 1jwd h LEU 12 Ca -0.11 0.11 -0.01 0.00 0.08 0.00 0.00 57.88 57.95 1jwd h LEU 12 Cb 0.95 0.20 0.00 0.00 1.08 0.00 0.00 40.66 42.90 1jwd h LEU 12 CO 0.14 -0.07 -0.09 0.40 -1.08 0.00 0.00 178.44 177.74 1jwd h ILE 13 N 0.11 0.83 -0.03 1.22 2.04 -0.88 -0.16 117.51 120.64 1jwd h ILE 13 Ca 0.24 -0.04 0.02 0.00 1.00 0.00 0.00 64.86 66.08 1jwd h ILE 13 Cb 0.36 0.86 -0.02 0.00 -0.74 0.00 0.00 36.82 37.27 1jwd h ILE 13 CO -0.40 0.01 -0.09 1.23 0.00 0.00 0.00 178.15 178.89 1jwd h GLY 14 N -0.26 -0.08 0.22 5.37 0.00 -0.09 0.57 103.07 108.80 1jwd h GLY 14 Ca -0.02 0.11 0.02 0.00 0.00 0.00 0.00 47.33 47.44 1jwd h GLY 14 CO 0.04 -0.10 -0.43 -2.22 0.00 0.00 0.00 176.54 173.83 1jwd h ILE 15 N -0.15 0.15 -0.02 2.60 2.04 -0.77 0.10 117.51 121.47 1jwd h ILE 15 Ca 0.05 0.00 0.03 0.00 1.00 0.00 0.00 64.86 65.94 1jwd h ILE 15 Cb 0.21 0.15 -0.04 0.00 -0.74 0.00 0.00 36.82 36.40 1jwd h ILE 15 CO -0.12 0.00 -0.17 0.15 0.00 0.00 0.00 178.15 178.01 1jwd h PHE 16 N -0.63 -0.44 0.00 1.37 3.04 -0.63 -2.10 116.94 117.55 1jwd h PHE 16 Ca 0.03 0.02 -0.09 0.00 3.98 0.00 0.00 57.97 61.91 1jwd h PHE 16 Cb 0.68 0.20 -0.01 0.00 2.56 0.00 0.00 35.95 39.37 1jwd h PHE 16 CO -0.39 -0.25 -0.41 0.45 -2.02 0.00 0.00 178.31 175.69 1jwd h HIS 17 N -0.27 0.00 0.77 0.41 3.86 -0.74 0.13 115.15 119.31 1jwd h HIS 17 Ca 0.06 0.00 -0.04 0.00 -1.16 0.00 0.00 60.37 59.23 1jwd h HIS 17 Cb 0.35 0.00 0.01 0.00 1.06 0.00 0.00 27.41 28.83 1jwd h HIS 17 CO -0.23 0.41 -0.37 -0.22 0.86 0.00 0.00 177.93 178.38 1jwd h LYS 18 N 0.00 -0.99 -0.78 2.45 3.64 -0.50 0.23 116.57 120.61 1jwd h LYS 18 Ca -0.00 0.07 -0.04 0.00 -1.27 0.00 0.00 60.65 59.40 1jwd h LYS 18 Cb 1.05 0.23 -0.03 0.00 -0.41 0.00 0.00 32.23 33.06 1jwd h LYS 18 CO 0.05 -0.66 0.31 1.88 -2.27 0.00 0.00 179.45 178.77 1jwd h TYR 19 N -1.04 1.18 0.49 1.91 -1.99 -1.14 -1.22 116.97 115.16 1jwd h TYR 19 Ca -0.11 -0.08 -0.02 0.00 2.00 0.00 0.00 58.73 60.52 1jwd h TYR 19 Cb 0.79 -0.35 0.00 0.00 2.00 0.00 0.00 36.73 39.17 1jwd h TYR 19 CO -0.02 0.89 -0.23 0.77 -0.00 0.00 0.00 178.16 179.57 1jwd h SER 20 N 1.13 -0.55 -0.93 3.88 0.02 -0.74 -3.08 113.55 113.27 1jwd h SER 20 Ca 0.26 -0.03 0.28 0.00 -0.84 0.00 0.00 61.79 61.45 1jwd h SER 20 Cb 0.21 0.14 -0.16 0.00 0.14 0.00 0.00 62.40 62.73 1jwd h SER 20 CO -0.02 -0.31 0.25 1.23 -1.14 0.00 0.00 176.83 176.84 1jwd h GLY 21 N -0.76 1.51 -0.30 -3.77 0.00 -0.19 0.28 103.07 99.84 1jwd h GLY 21 Ca -0.07 -0.02 0.18 0.00 0.00 0.00 0.00 47.33 47.43 1jwd h GLY 21 CO 0.11 -0.47 0.10 1.70 0.00 0.00 0.00 176.54 177.98 1jwd h LYS 22 N 0.14 0.16 0.06 4.80 3.64 -1.14 -2.67 116.57 121.57 1jwd h LYS 22 Ca 0.62 -0.01 -0.33 0.00 -1.27 0.00 0.00 60.65 59.66 1jwd h LYS 22 Cb 1.34 -0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 33.09 1jwd h LYS 22 CO -0.73 0.11 -1.84 -0.85 -2.27 0.00 0.00 179.45 173.86 1jwd n GLU 23 N -5.27 0.69 0.00 1.90 0.28 0.69 -5.04 120.64 113.90 1jwd n GLU 23 Ca 0.15 0.28 0.00 0.00 -0.16 0.00 0.00 57.16 57.44 1jwd n GLU 23 Cb 0.51 -1.76 0.00 0.00 1.43 0.00 0.00 31.44 31.63 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 1.76 1.16 2.66 -1.84 0.00 0.46 -5.04 105.19 104.35 1jwd n GLY 24 Ca -0.24 -0.52 -0.36 0.00 0.00 0.00 0.00 46.02 44.91 1jwd n GLY 24 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1jwd n ASP 25 N 0.00 5.20 -4.10 1.61 5.75 -1.26 -2.96 116.55 120.79 1jwd n ASP 25 Ca 0.00 -2.59 -0.18 0.00 -0.01 0.00 0.00 54.79 52.00 1jwd n ASP 25 Cb 0.00 -1.36 -0.13 0.00 -1.03 0.00 0.00 41.12 38.59 1jwd n ASP 25 CO 0.00 0.00 0.00 -1.59 -0.11 0.00 0.00 177.20 175.50 1jwd s LYS 26 N 3.36 0.80 -0.03 0.11 -2.85 -1.26 -5.05 119.74 114.83 1jwd s LYS 26 Ca 0.53 -0.65 -0.05 0.00 -1.00 0.00 0.00 55.97 54.80 1jwd s LYS 26 Cb 0.14 -0.77 -0.22 0.00 -2.06 0.00 0.00 37.83 34.93 1jwd s LYS 26 CO -0.02 0.19 3.40 0.72 0.10 0.00 0.00 175.35 179.74 1jwd n HIS 27 N 2.05 0.11 -3.68 1.78 8.25 -1.26 -4.68 115.22 117.79 1jwd n HIS 27 Ca -0.18 -1.48 -0.09 0.00 -0.26 0.00 0.00 57.72 55.71 1jwd n HIS 27 Cb 0.55 -1.47 -0.10 0.00 1.12 0.00 0.00 29.99 30.09 1jwd n HIS 27 CO 0.00 0.00 0.00 0.95 0.64 0.00 0.00 176.34 177.93 1jwd s THR 28 N 0.68 -0.25 -0.12 1.59 -4.23 -1.26 -1.68 115.64 110.37 1jwd s THR 28 Ca 0.59 0.11 -0.11 0.00 -1.18 0.00 0.00 61.69 61.11 1jwd s THR 28 Cb 0.29 -0.66 -0.05 0.00 1.34 0.00 0.00 72.50 73.43 1jwd s THR 28 CO -0.01 0.05 0.24 -0.76 -0.54 0.00 0.00 174.62 173.60 1jwd s LEU 29 N 1.85 4.33 0.49 4.79 1.43 0.07 -4.77 118.68 126.87 1jwd s LEU 29 Ca -0.07 0.55 -0.19 0.00 -1.03 0.00 0.00 54.13 53.39 1jwd s LEU 29 Cb -0.09 -2.28 -0.09 0.00 0.03 0.00 0.00 46.19 43.76 1jwd s LEU 29 CO -0.13 0.26 0.99 -0.44 0.23 0.00 0.00 176.35 177.26 1jwd s SER 30 N -0.34 6.57 0.19 2.29 0.01 -1.26 0.52 113.70 121.67 1jwd s SER 30 Ca 0.16 1.73 -0.13 0.00 1.31 0.00 0.00 55.95 59.02 1jwd s SER 30 Cb -0.13 -2.54 0.19 0.00 0.21 0.00 0.00 66.02 63.75 1jwd s SER 30 CO 0.05 -0.62 1.73 0.11 0.41 0.00 0.00 173.24 174.92 1jwd h LYS 31 N 1.37 0.28 -0.06 12.44 6.56 -1.93 0.97 116.57 136.21 1jwd h LYS 31 Ca -0.48 -0.02 -0.10 0.00 -1.06 0.00 0.00 60.65 58.99 1jwd h LYS 31 Cb 1.20 -0.06 -0.01 0.00 -0.57 0.00 0.00 32.23 32.78 1jwd h LYS 31 CO 0.60 0.19 -0.44 -0.22 -2.06 0.00 0.00 179.45 177.52 1jwd h LYS 32 N 0.29 0.12 -0.44 3.15 3.64 -1.99 0.89 116.57 122.24 1jwd h LYS 32 Ca 0.25 -0.06 -0.04 0.00 -1.27 0.00 0.00 60.65 59.52 1jwd h LYS 32 Cb 0.31 -0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.11 1jwd h LYS 32 CO -0.29 0.54 0.11 1.49 -2.27 0.00 0.00 179.45 179.03 1jwd h GLU 33 N 0.10 0.71 -0.38 1.90 4.57 -1.38 0.21 114.58 120.32 1jwd h GLU 33 Ca 0.01 -0.17 0.06 0.00 -1.18 0.00 0.00 59.36 58.07 1jwd h GLU 33 Cb 0.82 -0.09 -0.05 0.00 -0.16 0.00 0.00 28.75 29.26 1jwd h GLU 33 CO 0.06 0.72 0.07 1.25 -1.18 0.00 0.00 179.01 179.93 1jwd h LEU 34 N 0.59 -0.00 -0.77 1.64 7.12 -0.45 0.16 115.31 123.58 1jwd h LEU 34 Ca 0.14 0.06 0.08 0.00 0.13 0.00 0.00 57.88 58.30 1jwd h LEU 34 Cb 0.32 0.09 -0.07 0.00 -0.53 0.00 0.00 40.66 40.48 1jwd h LEU 34 CO 0.00 0.03 0.43 0.11 -0.13 0.00 0.00 178.44 178.89 1jwd h LYS 35 N 0.19 0.72 -0.39 1.25 1.57 -0.29 0.02 116.57 119.63 1jwd h LYS 35 Ca 0.18 -0.04 0.01 0.00 -1.87 0.00 0.00 60.65 58.93 1jwd h LYS 35 Cb 0.21 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 32.34 1jwd h LYS 35 CO -0.24 0.48 0.25 1.49 -0.57 0.00 0.00 179.45 180.85 1jwd h GLU 36 N 0.75 0.49 -0.18 3.15 4.57 -0.09 -0.38 114.58 122.89 1jwd h GLU 36 Ca 0.37 -0.03 0.05 0.00 -1.18 0.00 0.00 59.36 58.57 1jwd h GLU 36 Cb 0.31 -0.11 -0.07 0.00 -0.16 0.00 0.00 28.75 28.73 1jwd h GLU 36 CO -0.23 0.32 -0.29 1.25 -1.18 0.00 0.00 179.01 178.88 1jwd h LEU 37 N 0.51 -0.91 0.49 1.64 6.46 0.26 -0.09 115.31 123.67 1jwd h LEU 37 Ca 0.15 0.14 -0.02 0.00 -0.12 0.00 0.00 57.88 58.03 1jwd h LEU 37 Cb -0.03 0.40 0.00 0.00 -0.73 0.00 0.00 40.66 40.31 1jwd h LEU 37 CO -0.05 -0.33 -0.24 0.40 -0.62 0.00 0.00 178.44 177.61 1jwd h ILE 38 N -0.34 0.50 -0.86 4.05 2.04 -0.74 0.16 117.51 122.32 1jwd h ILE 38 Ca 0.11 -0.17 0.13 0.00 1.00 0.00 0.00 64.86 65.93 1jwd h ILE 38 Cb 0.51 0.58 -0.09 0.00 -0.74 0.00 0.00 36.82 37.08 1jwd h ILE 38 CO -0.37 0.03 0.47 1.56 0.00 0.00 0.00 178.15 179.84 1jwd h GLN 39 N -0.77 0.69 0.23 2.37 4.20 -0.89 0.83 115.11 121.77 1jwd h GLN 39 Ca -0.07 -0.04 -0.01 0.00 0.06 0.00 0.00 58.65 58.59 1jwd h GLN 39 Cb 0.56 -0.15 0.00 0.00 0.30 0.00 0.00 27.48 28.18 1jwd h GLN 39 CO 0.11 0.45 -0.11 -0.22 -0.67 0.00 0.00 178.83 178.39 1jwd h LYS 40 N 0.71 -0.30 -0.15 1.46 1.63 -0.87 -2.90 116.57 116.14 1jwd h LYS 40 Ca 0.45 0.02 -0.05 0.00 -0.85 0.00 0.00 60.65 60.22 1jwd h LYS 40 Cb 0.56 0.07 -0.00 0.00 -0.60 0.00 0.00 32.23 32.25 1jwd h LYS 40 CO -0.32 -0.12 -0.09 0.93 -3.45 0.00 0.00 179.45 176.40 1jwd h GLU 41 N -1.06 0.33 0.00 1.90 4.39 -0.46 -1.55 114.58 118.12 1jwd h GLU 41 Ca -0.03 -0.15 0.00 0.00 0.34 0.00 0.00 59.36 59.52 1jwd h GLU 41 Cb 0.32 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 28.96 1jwd h GLU 41 CO 0.05 0.66 0.00 1.28 -1.16 0.00 0.00 179.01 179.84 1jwd n LEU 42 N -4.62 0.06 -4.07 1.33 7.99 0.27 -4.91 117.00 113.04 1jwd n LEU 42 Ca -0.06 0.51 -0.32 0.00 -0.01 0.00 0.00 56.01 56.13 1jwd n LEU 42 Cb 0.31 -0.50 -0.03 0.00 -0.11 0.00 0.00 43.42 43.09 1jwd n LEU 42 CO 0.38 -0.14 -0.28 1.07 -1.51 0.00 0.00 177.39 176.91 1jwd n THR 43 N -1.56 -2.66 -0.08 -5.08 5.66 -0.59 -4.84 114.28 105.13 1jwd n THR 43 Ca 0.05 -0.58 0.01 0.00 -3.05 0.00 0.00 64.05 60.48 1jwd n THR 43 Cb 0.26 -2.25 0.31 0.00 -1.55 0.00 0.00 70.33 67.11 1jwd n THR 43 CO 0.00 0.00 0.00 0.16 -3.05 0.00 0.00 175.07 172.18 1jwd h ILE 44 N -1.98 1.17 0.00 1.09 3.07 -1.79 -3.46 117.51 115.61 1jwd h ILE 44 Ca -0.66 -0.47 0.00 0.00 1.55 0.00 0.00 64.86 65.28 1jwd h ILE 44 Cb 1.39 0.53 0.00 0.00 -0.27 0.00 0.00 36.82 38.46 1jwd h ILE 44 CO 0.62 0.20 0.00 0.61 -1.05 0.00 0.00 178.15 178.52 1jwd n GLY 45 N -1.22 1.14 3.30 0.16 0.00 -1.26 -4.78 105.19 102.52 1jwd n GLY 45 Ca 0.04 -0.02 -0.39 0.00 0.00 0.00 0.00 46.02 45.65 1jwd n GLY 45 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1jwd n SER 46 N 2.71 2.21 0.27 1.61 7.64 -1.26 -4.75 113.62 122.04 1jwd n SER 46 Ca 0.00 -2.63 0.17 0.00 1.01 0.00 0.00 58.87 57.42 1jwd n SER 46 Cb 0.00 -1.12 0.81 0.00 -1.01 0.00 0.00 64.21 62.88 1jwd n SER 46 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 1jwd h LYS 47 N 8.90 0.00 -1.16 1.43 1.79 -2.02 0.30 116.57 125.82 1jwd h LYS 47 Ca 0.33 0.00 0.33 0.00 -2.18 0.00 0.00 60.65 59.12 1jwd h LYS 47 Cb 0.74 0.00 -0.09 0.00 -1.58 0.00 0.00 32.23 31.31 1jwd h LYS 47 CO 1.80 0.00 0.77 -0.07 -1.08 0.00 0.00 179.45 180.87 1jwd h LEU 48 N 0.00 0.28 0.00 2.94 3.38 -2.00 0.13 115.31 120.04 1jwd h LEU 48 Ca 0.06 0.07 0.00 0.00 0.09 0.00 0.00 57.88 58.09 1jwd h LEU 48 Cb 0.75 0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.53 1jwd h LEU 48 CO -0.00 0.01 0.00 0.00 0.09 0.00 0.00 178.44 178.54 1jwd n GLN 49 N -4.50 0.64 -0.32 1.13 6.02 0.09 -4.12 117.38 116.32 1jwd n GLN 49 Ca 0.28 0.00 0.18 0.00 -0.01 0.00 0.00 57.00 57.45 1jwd n GLN 49 Cb 1.11 -1.24 0.38 0.00 1.02 0.00 0.00 30.24 31.51 1jwd n GLN 49 CO 0.00 0.00 0.00 0.22 -1.01 0.00 0.00 177.06 176.27 1jwd h ASP 50 N 0.00 0.43 -0.55 1.08 3.58 -0.94 0.31 116.42 120.32 1jwd h ASP 50 Ca 0.00 0.17 0.11 0.00 0.42 0.00 0.00 57.03 57.73 1jwd h ASP 50 Cb 0.00 0.13 -0.09 0.00 1.72 0.00 0.00 39.33 41.09 1jwd h ASP 50 CO 0.00 -0.04 0.01 0.00 -2.88 0.00 0.00 179.24 176.33 1jwd h ALA 51 N 1.77 0.54 -0.52 -0.78 0.00 -1.84 0.24 119.26 118.67 1jwd h ALA 51 Ca 0.64 0.16 -0.06 0.00 0.00 0.00 0.00 54.91 55.65 1jwd h ALA 51 Cb 1.31 0.28 -0.02 0.00 0.00 0.00 0.00 17.79 19.36 1jwd h ALA 51 CO -0.56 -0.38 0.09 0.93 0.00 0.00 0.00 179.25 179.33 1jwd h GLU 52 N 0.13 0.85 -0.34 0.00 5.08 -0.76 -0.65 114.58 118.89 1jwd h GLU 52 Ca 0.28 -0.22 0.04 0.00 -1.00 0.00 0.00 59.36 58.46 1jwd h GLU 52 Cb 0.44 -0.10 -0.04 0.00 0.50 0.00 0.00 28.75 29.55 1jwd h GLU 52 CO -0.46 0.83 0.10 0.82 -1.00 0.00 0.00 179.01 179.31 1jwd h ILE 53 N 0.74 0.88 -0.30 3.13 1.08 -0.04 0.81 117.51 123.80 1jwd h ILE 53 Ca 0.16 -0.08 -0.11 0.00 -0.39 0.00 0.00 64.86 64.43 1jwd h ILE 53 Cb 0.39 0.62 -0.01 0.00 -3.07 0.00 0.00 36.82 34.74 1jwd h ILE 53 CO 0.01 0.04 -0.29 -0.37 -0.69 0.00 0.00 178.15 176.85 1jwd h VAL 54 N 0.24 1.28 -0.01 1.67 -1.51 -0.35 0.28 116.25 117.84 1jwd h VAL 54 Ca 0.16 -1.39 0.02 0.00 -1.23 0.00 0.00 66.70 64.26 1jwd h VAL 54 Cb 0.15 1.36 -0.02 0.00 -2.13 0.00 0.00 31.29 30.65 1jwd h VAL 54 CO -0.18 0.45 -0.09 0.50 -1.23 0.00 0.00 177.57 177.02 1jwd h LYS 55 N 0.53 -0.14 -0.60 5.19 1.63 -0.72 0.21 116.57 122.67 1jwd h LYS 55 Ca 0.07 0.01 0.04 0.00 -0.85 0.00 0.00 60.65 59.92 1jwd h LYS 55 Cb 0.77 0.03 -0.05 0.00 -0.60 0.00 0.00 32.23 32.38 1jwd h LYS 55 CO 0.06 -0.09 0.34 1.25 -3.45 0.00 0.00 179.45 177.56 1jwd h LEU 56 N -0.14 0.52 -0.90 5.20 6.46 -0.53 0.12 115.31 126.03 1jwd h LEU 56 Ca 0.04 0.02 -0.05 0.00 -0.12 0.00 0.00 57.88 57.77 1jwd h LEU 56 Cb 0.19 -0.08 -0.03 0.00 -0.73 0.00 0.00 40.66 40.01 1jwd h LEU 56 CO -0.10 0.35 0.24 -0.03 -0.62 0.00 0.00 178.44 178.27 1jwd h MET 57 N 0.65 1.04 -0.31 1.25 4.05 -0.15 0.11 114.93 121.57 1jwd h MET 57 Ca 0.26 -0.20 -0.01 0.00 -0.28 0.00 0.00 59.70 59.47 1jwd h MET 57 Cb 0.12 -0.16 -0.01 0.00 -0.80 0.00 0.00 31.60 30.74 1jwd h MET 57 CO -0.15 0.88 0.17 0.22 0.23 0.00 0.00 176.91 178.26 1jwd h ASP 58 N 1.01 0.39 -0.26 1.39 3.58 0.06 0.11 116.42 122.69 1jwd h ASP 58 Ca 0.23 -0.09 0.04 0.00 0.42 0.00 0.00 57.03 57.63 1jwd h ASP 58 Cb 0.25 -0.10 -0.04 0.00 1.72 0.00 0.00 39.33 41.17 1jwd h ASP 58 CO -0.01 0.37 0.03 0.44 -2.88 0.00 0.00 179.24 177.18 1jwd h ASP 59 N 0.38 -0.03 0.17 2.28 3.32 0.06 0.32 116.42 122.93 1jwd h ASP 59 Ca 0.11 0.05 0.00 0.00 0.02 0.00 0.00 57.03 57.21 1jwd h ASP 59 Cb 0.06 0.07 -0.03 0.00 0.22 0.00 0.00 39.33 39.66 1jwd h ASP 59 CO -0.02 0.02 -0.40 -0.07 -1.72 0.00 0.00 179.24 177.05 1jwd h LEU 60 N 0.12 -1.17 -1.74 1.55 3.38 -0.64 -3.12 115.31 113.69 1jwd h LEU 60 Ca 0.12 0.12 0.00 0.00 0.09 0.00 0.00 57.88 58.21 1jwd h LEU 60 Cb 0.14 0.42 0.00 0.00 0.09 0.00 0.00 40.66 41.31 1jwd h LEU 60 CO -0.18 -0.45 0.00 -2.24 0.09 0.00 0.00 178.44 175.66 1jwd h ASP 61 N -0.63 0.00 -0.77 -0.43 3.04 -0.40 -1.83 116.42 115.40 1jwd h ASP 61 Ca -0.02 0.00 0.19 0.00 -3.24 0.00 0.00 57.03 53.97 1jwd h ASP 61 Cb 0.60 0.00 -0.04 0.00 -1.04 0.00 0.00 39.33 38.85 1jwd h ASP 61 CO -0.17 0.00 0.54 -0.09 -2.04 0.00 0.00 179.24 177.47 1jwd h ARG 62 N 0.00 0.19 0.00 4.15 2.43 -0.30 0.18 114.38 121.03 1jwd h ARG 62 Ca 0.00 -0.01 -0.05 0.00 -0.81 0.00 0.00 59.98 59.11 1jwd h ARG 62 Cb 0.41 -0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 29.91 1jwd h ARG 62 CO 0.00 0.13 -0.25 -0.97 -1.51 0.00 0.00 179.97 177.37 1jwd h ASN 63 N 0.20 0.00 -0.73 -3.80 -0.00 -1.44 -3.42 115.58 106.39 1jwd h ASN 63 Ca 0.38 0.00 0.02 0.00 -0.00 0.00 0.00 56.30 56.71 1jwd h ASN 63 Cb 1.20 0.00 -0.19 0.00 -0.00 0.00 0.00 38.32 39.33 1jwd h ASN 63 CO -0.08 0.25 -0.32 -0.75 -0.00 0.00 0.00 177.43 176.54 1jwd s LYS 64 N -3.33 0.56 0.32 6.67 2.47 0.51 -5.05 119.74 121.89 1jwd s LYS 64 Ca 0.03 -0.08 0.02 0.00 -1.56 0.00 0.00 55.97 54.38 1jwd s LYS 64 Cb 0.08 0.09 0.55 0.00 -1.46 0.00 0.00 37.83 37.09 1jwd s LYS 64 CO 0.67 -0.85 1.92 0.38 0.16 0.00 0.00 175.35 177.63 1jwd h ASP 65 N 6.70 0.69 0.62 1.43 2.03 -1.43 -3.30 116.42 123.16 1jwd h ASP 65 Ca 0.01 -0.08 -0.03 0.00 -0.73 0.00 0.00 57.03 56.20 1jwd h ASP 65 Cb 1.20 -0.18 0.01 0.00 -0.83 0.00 0.00 39.33 39.53 1jwd h ASP 65 CO 0.04 0.61 -0.30 1.56 -1.03 0.00 0.00 179.24 180.13 1jwd h GLN 66 N 0.76 -0.80 -1.96 4.15 4.20 -1.98 -3.46 115.11 116.02 1jwd h GLN 66 Ca 0.18 0.05 0.01 0.00 0.06 0.00 0.00 58.65 58.96 1jwd h GLN 66 Cb 0.13 0.18 -0.22 0.00 0.30 0.00 0.00 27.48 27.88 1jwd h GLN 66 CO -0.02 -0.49 0.09 -1.83 -0.67 0.00 0.00 178.83 175.91 1jwd s GLU 67 N -5.11 0.72 -0.26 1.46 -1.05 -1.24 -4.76 118.70 108.45 1jwd s GLU 67 Ca -0.15 1.11 -0.29 0.00 -0.15 0.00 0.00 54.97 55.49 1jwd s GLU 67 Cb 0.02 0.21 0.00 0.00 -0.44 0.00 0.00 34.13 33.93 1jwd s GLU 67 CO 0.52 -0.13 1.17 0.14 0.95 0.00 0.00 175.26 177.91 1jwd s VAL 68 N 1.24 4.39 0.43 1.83 -7.23 0.18 -4.68 120.40 116.56 1jwd s VAL 68 Ca -0.07 1.64 -0.21 0.00 -1.81 0.00 0.00 61.98 61.52 1jwd s VAL 68 Cb -0.05 -4.23 -0.10 0.00 0.56 0.00 0.00 36.38 32.56 1jwd s VAL 68 CO -0.14 -0.33 0.97 0.21 -0.31 0.00 0.00 175.10 175.50 1jwd s ASN 69 N 1.93 6.85 0.26 4.85 3.84 -1.26 -0.75 114.94 130.65 1jwd s ASN 69 Ca 0.50 1.75 -0.11 0.00 0.21 0.00 0.00 52.86 55.21 1jwd s ASN 69 Cb -0.16 -2.55 0.37 0.00 -0.55 0.00 0.00 41.25 38.36 1jwd s ASN 69 CO 0.15 -0.42 1.57 0.15 -2.79 0.00 0.00 177.10 175.76 1jwd h PHE 70 N 1.94 -0.65 -0.31 0.43 3.57 -1.70 0.12 116.94 120.34 1jwd h PHE 70 Ca -0.49 0.09 0.02 0.00 3.53 0.00 0.00 57.97 61.12 1jwd h PHE 70 Cb 1.19 0.43 -0.02 0.00 2.79 0.00 0.00 35.95 40.33 1jwd h PHE 70 CO 0.61 -0.40 0.16 0.37 -2.23 0.00 0.00 178.31 176.82 1jwd h GLN 71 N -0.01 0.33 -0.48 1.11 4.15 -1.93 -0.28 115.11 118.00 1jwd h GLN 71 Ca 0.42 -0.02 -0.09 0.00 0.77 0.00 0.00 58.65 59.72 1jwd h GLN 71 Cb 0.66 -0.07 -0.02 0.00 0.21 0.00 0.00 27.48 28.26 1jwd h GLN 71 CO -0.96 0.22 -0.08 0.93 -1.93 0.00 0.00 178.83 177.01 1jwd h GLU 72 N 0.34 0.86 0.03 1.69 3.07 -1.47 0.63 114.58 119.73 1jwd h GLU 72 Ca 0.13 -0.28 0.03 0.00 -0.50 0.00 0.00 59.36 58.73 1jwd h GLU 72 Cb 0.03 -0.07 -0.04 0.00 -0.84 0.00 0.00 28.75 27.83 1jwd h GLU 72 CO -0.08 0.91 -0.27 -0.92 -1.40 0.00 0.00 179.01 177.25 1jwd h TYR 73 N 0.78 -0.72 -0.23 4.33 3.20 -0.37 0.14 116.97 124.10 1jwd h TYR 73 Ca 0.13 0.02 0.02 0.00 3.14 0.00 0.00 58.73 62.05 1jwd h TYR 73 Cb 0.58 0.32 -0.02 0.00 1.54 0.00 0.00 36.73 39.14 1jwd h TYR 73 CO 0.03 -0.36 0.08 0.82 -1.64 0.00 0.00 178.16 177.09 1jwd h ILE 74 N -0.43 0.95 -0.37 1.81 1.08 -0.58 0.84 117.51 120.81 1jwd h ILE 74 Ca 0.05 -0.07 0.08 0.00 -0.39 0.00 0.00 64.86 64.54 1jwd h ILE 74 Cb 0.50 0.74 -0.08 0.00 -3.07 0.00 0.00 36.82 34.90 1jwd h ILE 74 CO -0.21 0.03 -0.19 0.74 -0.69 0.00 0.00 178.15 177.83 1jwd h THR 75 N 0.19 0.44 -0.61 -0.27 2.02 -0.63 0.39 112.91 114.44 1jwd h THR 75 Ca 0.10 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.27 1jwd h THR 75 Cb 0.06 0.44 -0.03 0.00 -1.74 0.00 0.00 68.15 66.88 1jwd h THR 75 CO -0.10 0.00 0.35 0.15 0.37 0.00 0.00 175.52 176.29 1jwd h PHE 76 N -0.13 0.82 -0.44 3.16 3.57 -0.34 -0.92 116.94 122.65 1jwd h PHE 76 Ca 0.18 -0.01 0.05 0.00 3.53 0.00 0.00 57.97 61.73 1jwd h PHE 76 Cb 0.41 -0.26 -0.02 0.00 2.79 0.00 0.00 35.95 38.86 1jwd h PHE 76 CO -0.42 0.57 0.30 -0.07 -2.23 0.00 0.00 178.31 176.47 1jwd h LEU 77 N 0.82 0.33 -0.12 0.59 3.38 0.28 0.27 115.31 120.87 1jwd h LEU 77 Ca 0.22 -0.00 0.03 0.00 0.09 0.00 0.00 57.88 58.21 1jwd h LEU 77 Cb 0.01 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 40.66 1jwd h LEU 77 CO -0.04 0.22 -0.04 1.23 0.09 0.00 0.00 178.44 179.90 1jwd h GLY 78 N 0.38 0.08 0.63 0.83 0.00 0.37 0.17 103.07 105.52 1jwd h GLY 78 Ca 0.19 0.05 0.03 0.00 0.00 0.00 0.00 47.33 47.59 1jwd h GLY 78 CO -0.05 -0.05 -0.13 0.00 0.00 0.00 0.00 176.54 176.31 1jwd h ALA 79 N 1.11 -0.12 -0.56 3.60 0.00 -0.01 -0.81 119.26 122.46 1jwd h ALA 79 Ca 0.06 0.02 0.09 0.00 0.00 0.00 0.00 54.91 55.08 1jwd h ALA 79 Cb 0.10 0.24 -0.07 0.00 0.00 0.00 0.00 17.79 18.06 1jwd h ALA 79 CO -0.13 -0.61 0.17 1.25 0.00 0.00 0.00 179.25 179.92 1jwd h LEU 80 N -0.21 0.11 0.09 0.00 5.85 -0.42 0.19 115.31 120.92 1jwd h LEU 80 Ca 0.06 0.09 0.01 0.00 0.84 0.00 0.00 57.88 58.88 1jwd h LEU 80 Cb 0.28 0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.39 1jwd h LEU 80 CO -0.16 0.08 -0.15 0.00 -0.34 0.00 0.00 178.44 177.87 1jwd h ALA 81 N 1.41 -0.25 0.00 1.25 0.00 -0.16 0.29 119.26 121.79 1jwd h ALA 81 Ca 0.29 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 55.13 1jwd h ALA 81 Cb 0.37 0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 1jwd h ALA 81 CO -0.33 -0.67 -0.21 0.00 0.00 0.00 0.00 179.25 178.04 1jwd h MET 82 N -0.30 0.00 -0.70 0.00 -0.00 -0.53 -0.46 114.93 112.94 1jwd h MET 82 Ca 0.02 0.00 0.02 0.00 -0.00 0.00 0.00 59.70 59.75 1jwd h MET 82 Cb 0.32 0.00 -0.04 0.00 -0.00 0.00 0.00 31.60 31.88 1jwd h MET 82 CO -0.09 0.21 0.45 0.82 -0.00 0.00 0.00 176.91 178.30 1jwd h ILE 83 N 0.00 1.12 0.00 -0.10 5.03 0.11 -2.01 117.51 121.66 1jwd h ILE 83 Ca -0.00 -0.31 -0.19 0.00 -0.12 0.00 0.00 64.86 64.24 1jwd h ILE 83 Cb 0.52 0.15 -0.04 0.00 -3.03 0.00 0.00 36.82 34.42 1jwd h ILE 83 CO 0.03 0.16 0.34 -1.22 -0.68 0.00 0.00 178.15 176.78 1jwd n TYR 84 N -4.64 0.27 -0.31 1.37 4.01 0.02 -4.71 117.16 113.17 1jwd n TYR 84 Ca 0.07 -1.30 0.17 0.00 -0.16 0.00 0.00 57.90 56.68 1jwd n TYR 84 Cb 0.06 -1.39 0.36 0.00 -0.31 0.00 0.00 39.34 38.06 1jwd n TYR 84 CO 0.00 0.00 0.00 -0.97 -0.46 0.00 0.00 176.86 175.43 1jwd h ASN 85 N 4.10 0.16 -0.91 7.72 -1.24 -1.43 0.12 115.58 124.10 1jwd h ASN 85 Ca 0.22 0.20 0.16 0.00 0.71 0.00 0.00 56.30 57.59 1jwd h ASN 85 Cb 0.98 0.23 -0.07 0.00 0.73 0.00 0.00 38.32 40.19 1jwd h ASN 85 CO 0.50 -0.17 0.58 -0.33 -1.29 0.00 0.00 177.43 176.72 1jwd h GLU 86 N 0.23 0.64 -0.52 6.67 4.39 -1.87 0.18 114.58 124.30 1jwd h GLU 86 Ca 0.63 -0.04 -0.01 0.00 0.34 0.00 0.00 59.36 60.28 1jwd h GLU 86 Cb 1.35 -0.14 -0.03 0.00 -0.10 0.00 0.00 28.75 29.83 1jwd h GLU 86 CO -0.66 0.42 0.27 0.00 -1.16 0.00 0.00 179.01 177.89 1jwd h ALA 87 N 1.60 1.52 0.14 3.43 0.00 -1.01 0.14 119.26 125.07 1jwd h ALA 87 Ca 0.47 -0.09 -0.21 0.00 0.00 0.00 0.00 54.91 55.08 1jwd h ALA 87 Cb 0.82 -0.21 0.02 0.00 0.00 0.00 0.00 17.79 18.41 1jwd h ALA 87 CO -0.22 0.40 -0.99 -0.07 0.00 0.00 0.00 179.25 178.37 1jwd h LEU 88 N 0.71 0.45 -0.51 0.00 4.07 -0.85 -3.30 115.31 115.89 1jwd h LEU 88 Ca 0.18 -0.92 0.03 0.00 0.08 0.00 0.00 57.88 57.25 1jwd h LEU 88 Cb 0.03 -0.15 -0.04 0.00 1.08 0.00 0.00 40.66 41.59 1jwd h LEU 88 CO -0.03 1.46 0.29 0.11 -1.08 0.00 0.00 178.44 179.19 1jwd h LYS 89 N -0.35 0.56 0.00 1.13 1.79 -0.84 -3.52 116.57 115.34 1jwd h LYS 89 Ca -0.19 -0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.25 1jwd h LYS 89 Cb 1.68 -0.13 0.00 0.00 -1.58 0.00 0.00 32.23 32.21 1jwd h LYS 89 CO 0.13 0.37 0.00 0.41 -1.08 0.00 0.00 179.45 179.28