#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 -0.33 3.04 0.00 -1.26 -4.50 120.51 117.47 1jwd n ALA 2 Ca 0.00 0.00 0.20 0.00 0.00 0.00 0.00 53.44 53.64 1jwd n ALA 2 Cb 0.00 0.00 0.38 0.00 0.00 0.00 0.00 19.45 19.83 1jwd n ALA 2 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 1jwd n SER 3 N 1.27 0.04 -0.26 0.00 3.41 -1.26 -0.78 113.62 116.04 1jwd n SER 3 Ca 0.00 1.65 -0.04 0.00 -0.26 0.00 0.00 58.87 60.22 1jwd n SER 3 Cb 0.00 -0.67 0.06 0.00 -0.26 0.00 0.00 64.21 63.35 1jwd n SER 3 CO 0.00 0.00 0.00 -0.65 -0.16 0.00 0.00 175.04 174.23 1jwd h PRO 4 N 0.00 0.91 0.14 4.33 0.11 -2.01 -1.12 132.00 134.36 1jwd h PRO 4 Ca 0.67 -0.05 -0.19 0.00 0.11 0.00 0.00 66.00 66.54 1jwd h PRO 4 Cb 1.55 -0.21 0.02 0.00 0.11 0.00 0.00 31.00 32.48 1jwd h PRO 4 CO -0.87 0.60 -0.82 1.25 -0.21 0.00 0.00 178.00 177.96 1jwd h LEU 5 N 0.94 0.47 -0.69 2.35 5.85 -1.49 -3.32 115.31 119.43 1jwd h LEU 5 Ca 0.27 -0.96 0.14 0.00 0.84 0.00 0.00 57.88 58.17 1jwd h LEU 5 Cb -0.07 -0.15 -0.10 0.00 0.37 0.00 0.00 40.66 40.70 1jwd h LEU 5 CO -0.07 1.40 0.16 0.44 -0.34 0.00 0.00 178.44 180.02 1jwd h ASP 6 N -0.37 0.01 -0.28 1.25 3.32 -0.83 0.18 116.42 119.71 1jwd h ASP 6 Ca -0.14 0.13 -0.04 0.00 0.02 0.00 0.00 57.03 57.00 1jwd h ASP 6 Cb 1.65 0.18 -0.02 0.00 0.22 0.00 0.00 39.33 41.36 1jwd h ASP 6 CO 0.15 -0.02 0.06 0.06 -1.72 0.00 0.00 179.24 177.78 1jwd h GLN 7 N 0.27 0.54 0.03 3.56 3.07 -1.34 0.25 115.11 121.48 1jwd h GLN 7 Ca 0.38 -0.10 -0.00 0.00 0.09 0.00 0.00 58.65 59.02 1jwd h GLN 7 Cb 0.61 -0.09 0.00 0.00 0.08 0.00 0.00 27.48 28.08 1jwd h GLN 7 CO -0.47 0.52 -0.01 0.00 0.09 0.00 0.00 178.83 178.96 1jwd h ALA 8 N 1.55 -0.03 -0.99 0.06 0.00 -0.81 0.26 119.26 119.29 1jwd h ALA 8 Ca 0.12 -0.30 0.03 0.00 0.00 0.00 0.00 54.91 54.76 1jwd h ALA 8 Cb 0.24 0.01 -0.06 0.00 0.00 0.00 0.00 17.79 17.99 1jwd h ALA 8 CO 0.00 -0.20 0.65 -0.84 0.00 0.00 0.00 179.25 178.86 1jwd h ILE 9 N -0.66 1.19 -0.72 0.00 3.07 -1.14 -0.97 117.51 118.28 1jwd h ILE 9 Ca -0.00 -0.44 0.15 0.00 1.55 0.00 0.00 64.86 66.12 1jwd h ILE 9 Cb 0.61 -0.19 -0.11 0.00 -0.27 0.00 0.00 36.82 36.86 1jwd h ILE 9 CO 0.01 0.23 0.17 1.23 -1.05 0.00 0.00 178.15 178.73 1jwd h GLY 10 N 1.28 0.98 0.67 0.16 0.00 -0.36 0.43 103.07 106.22 1jwd h GLY 10 Ca 0.39 -0.03 -0.03 0.00 0.00 0.00 0.00 47.33 47.66 1jwd h GLY 10 CO -0.11 -0.19 -0.42 -2.00 0.00 0.00 0.00 176.54 173.81 1jwd h LEU 11 N 0.26 -1.08 -0.62 3.11 7.12 0.87 0.21 115.31 125.20 1jwd h LEU 11 Ca 0.40 0.06 0.13 0.00 0.13 0.00 0.00 57.88 58.60 1jwd h LEU 11 Cb 0.67 0.32 -0.11 0.00 -0.53 0.00 0.00 40.66 41.01 1jwd h LEU 11 CO -0.50 -0.64 -0.06 -0.07 -0.13 0.00 0.00 178.44 177.04 1jwd h LEU 12 N -1.02 -0.39 0.53 2.25 3.38 -1.14 0.98 115.31 119.91 1jwd h LEU 12 Ca -0.09 0.17 -0.03 0.00 0.09 0.00 0.00 57.88 58.02 1jwd h LEU 12 Cb 0.82 0.31 0.00 0.00 0.09 0.00 0.00 40.66 41.89 1jwd h LEU 12 CO 0.08 -0.15 -0.27 0.40 0.09 0.00 0.00 178.44 178.59 1jwd h ILE 13 N 0.07 0.45 -0.34 1.22 1.08 -0.77 -1.06 117.51 118.15 1jwd h ILE 13 Ca 0.31 0.00 0.03 0.00 -0.39 0.00 0.00 64.86 64.82 1jwd h ILE 13 Cb 0.50 0.45 -0.03 0.00 -3.07 0.00 0.00 36.82 34.67 1jwd h ILE 13 CO -0.57 0.00 0.14 1.23 -0.69 0.00 0.00 178.15 178.26 1jwd h GLY 14 N -0.74 0.44 0.52 5.37 0.00 0.02 0.87 103.07 109.55 1jwd h GLY 14 Ca -0.07 -0.09 -0.00 0.00 0.00 0.00 0.00 47.33 47.17 1jwd h GLY 14 CO 0.11 0.05 -0.42 -2.22 0.00 0.00 0.00 176.54 174.06 1jwd h ILE 15 N 0.29 0.15 -0.00 2.60 2.04 -0.79 0.28 117.51 122.08 1jwd h ILE 15 Ca 0.15 0.00 0.03 0.00 1.00 0.00 0.00 64.86 66.04 1jwd h ILE 15 Cb 0.10 0.15 -0.04 0.00 -0.74 0.00 0.00 36.82 36.29 1jwd h ILE 15 CO -0.14 0.00 -0.26 0.15 0.00 0.00 0.00 178.15 177.91 1jwd h PHE 16 N -0.82 -0.69 0.00 1.37 3.04 -0.52 -2.13 116.94 117.19 1jwd h PHE 16 Ca -0.03 0.02 -0.09 0.00 3.98 0.00 0.00 57.97 61.86 1jwd h PHE 16 Cb 0.75 0.31 -0.01 0.00 2.56 0.00 0.00 35.95 39.55 1jwd h PHE 16 CO -0.25 -0.35 -0.42 0.45 -2.02 0.00 0.00 178.31 175.72 1jwd h HIS 17 N -0.39 0.00 0.29 0.41 3.86 -0.79 0.97 115.15 119.50 1jwd h HIS 17 Ca 0.06 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.27 1jwd h HIS 17 Cb 0.48 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 28.93 1jwd h HIS 17 CO -0.29 0.42 -0.27 -0.22 0.86 0.00 0.00 177.93 178.43 1jwd h LYS 18 N 0.00 -0.57 0.34 2.45 3.64 -0.43 0.22 116.57 122.23 1jwd h LYS 18 Ca -0.00 0.04 -0.02 0.00 -1.27 0.00 0.00 60.65 59.40 1jwd h LYS 18 Cb 0.80 0.13 0.00 0.00 -0.41 0.00 0.00 32.23 32.76 1jwd h LYS 18 CO 0.05 -0.38 -0.16 1.88 -2.27 0.00 0.00 179.45 178.57 1jwd h TYR 19 N -0.59 -0.43 -0.59 1.91 0.05 -0.74 -0.46 116.97 116.12 1jwd h TYR 19 Ca -0.01 -0.01 0.12 0.00 0.05 0.00 0.00 58.73 58.88 1jwd h TYR 19 Cb 0.53 0.14 -0.10 0.00 1.01 0.00 0.00 36.73 38.31 1jwd h TYR 19 CO -0.16 -0.17 -0.01 0.77 -1.05 0.00 0.00 178.16 177.54 1jwd h SER 20 N -0.62 -0.27 -0.72 3.88 0.02 -0.87 -1.09 113.55 113.88 1jwd h SER 20 Ca -0.05 0.15 0.13 0.00 -0.84 0.00 0.00 61.79 61.17 1jwd h SER 20 Cb 0.45 0.26 -0.09 0.00 0.14 0.00 0.00 62.40 63.16 1jwd h SER 20 CO 0.08 -0.11 0.29 1.23 -1.14 0.00 0.00 176.83 177.18 1jwd h GLY 21 N 0.11 1.07 -0.32 -3.77 0.00 -0.27 0.85 103.07 100.73 1jwd h GLY 21 Ca 0.31 -0.15 0.22 0.00 0.00 0.00 0.00 47.33 47.70 1jwd h GLY 21 CO -0.51 -0.06 0.26 1.70 0.00 0.00 0.00 176.54 177.93 1jwd h LYS 22 N 0.45 0.25 -0.63 4.80 3.64 0.27 0.71 116.57 126.06 1jwd h LYS 22 Ca 0.38 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.75 1jwd h LYS 22 Cb 0.54 -0.06 0.00 0.00 -0.41 0.00 0.00 32.23 32.30 1jwd h LYS 22 CO -0.37 0.17 0.00 -0.85 -2.27 0.00 0.00 179.45 176.13 1jwd n GLU 23 N -5.17 4.25 -2.48 1.90 0.28 -0.58 -4.94 120.64 113.90 1jwd n GLU 23 Ca 0.20 -3.02 -0.20 0.00 -0.16 0.00 0.00 57.16 53.98 1jwd n GLU 23 Cb 0.63 -2.06 -0.00 0.00 1.43 0.00 0.00 31.44 31.44 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 0.96 -0.47 3.84 -1.84 0.00 0.24 -5.01 105.19 102.91 1jwd n GLY 24 Ca 0.27 -0.02 -0.24 0.00 0.00 0.00 0.00 46.02 46.04 1jwd n GLY 24 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1jwd s ASP 25 N -2.18 5.67 0.00 1.61 -1.08 0.19 -4.96 116.67 115.92 1jwd s ASP 25 Ca 0.04 -0.13 0.00 0.00 -0.52 0.00 0.00 52.55 51.94 1jwd s ASP 25 Cb -0.02 -1.51 0.00 0.00 -1.46 0.00 0.00 42.92 39.93 1jwd s ASP 25 CO 0.06 0.01 0.00 0.29 0.52 0.00 0.00 175.17 176.04 1jwd n LYS 26 N -0.82 0.00 -1.15 4.34 5.02 -1.26 -2.66 118.16 121.64 1jwd n LYS 26 Ca -0.08 0.00 -0.20 0.00 -2.02 0.00 0.00 58.31 56.01 1jwd n LYS 26 Cb 0.56 0.00 0.19 0.00 -0.02 0.00 0.00 35.03 35.76 1jwd n LYS 26 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1jwd n HIS 27 N 0.00 2.85 -3.84 2.13 8.25 -1.26 -4.72 115.22 118.63 1jwd n HIS 27 Ca 0.00 -1.69 -0.11 0.00 -0.26 0.00 0.00 57.72 55.67 1jwd n HIS 27 Cb 0.00 -0.88 -0.08 0.00 1.12 0.00 0.00 29.99 30.15 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 -3.11 0.11 -0.12 1.59 2.01 -1.26 -0.94 115.64 113.92 1jwd s THR 28 Ca 0.54 -0.87 -0.09 0.00 0.31 0.00 0.00 61.69 61.59 1jwd s THR 28 Cb 0.45 -0.89 0.04 0.00 0.01 0.00 0.00 72.50 72.11 1jwd s THR 28 CO 0.11 -0.48 0.30 -0.22 -0.69 0.00 0.00 174.62 173.64 1jwd s LEU 29 N -2.04 0.60 0.72 4.42 0.20 0.23 -4.60 118.68 118.20 1jwd s LEU 29 Ca -0.06 0.62 -0.11 0.00 0.69 0.00 0.00 54.13 55.27 1jwd s LEU 29 Cb -0.01 0.99 0.02 0.00 -0.43 0.00 0.00 46.19 46.76 1jwd s LEU 29 CO -0.03 -0.13 1.10 -0.55 -0.29 0.00 0.00 176.35 176.45 1jwd s SER 30 N 0.64 5.30 -0.05 3.68 0.15 -1.26 -0.40 113.70 121.76 1jwd s SER 30 Ca -0.04 1.12 -0.24 0.00 0.70 0.00 0.00 55.95 57.49 1jwd s SER 30 Cb -0.05 -1.89 -0.19 0.00 -1.71 0.00 0.00 66.02 62.18 1jwd s SER 30 CO -0.04 -1.44 1.06 0.07 1.20 0.00 0.00 173.24 174.09 1jwd h LYS 31 N -0.72 -0.10 -0.54 5.44 2.10 -1.92 0.25 116.57 121.08 1jwd h LYS 31 Ca -0.45 0.01 -0.04 0.00 -2.00 0.00 0.00 60.65 58.17 1jwd h LYS 31 Cb 1.26 0.02 -0.03 0.00 -0.90 0.00 0.00 32.23 32.59 1jwd h LYS 31 CO 0.64 0.41 0.19 -0.22 -2.00 0.00 0.00 179.45 178.46 1jwd h LYS 32 N -0.71 0.79 -0.55 0.07 3.64 -1.95 0.06 116.57 117.92 1jwd h LYS 32 Ca -0.01 -0.13 -0.02 0.00 -1.27 0.00 0.00 60.65 59.22 1jwd h LYS 32 Cb 0.56 -0.13 -0.02 0.00 -0.41 0.00 0.00 32.23 32.22 1jwd h LYS 32 CO 0.02 0.67 0.26 1.49 -2.27 0.00 0.00 179.45 179.62 1jwd h GLU 33 N 0.78 0.79 -0.56 1.90 4.81 -1.94 -0.49 114.58 119.87 1jwd h GLU 33 Ca 0.18 -0.12 0.10 0.00 -0.13 0.00 0.00 59.36 59.39 1jwd h GLU 33 Cb 0.20 -0.14 -0.08 0.00 0.63 0.00 0.00 28.75 29.36 1jwd h GLU 33 CO -0.01 0.66 0.13 1.25 -0.73 0.00 0.00 179.01 180.30 1jwd h LEU 34 N 0.74 0.03 -0.61 1.64 7.12 0.38 0.19 115.31 124.81 1jwd h LEU 34 Ca 0.19 0.10 0.07 0.00 0.13 0.00 0.00 57.88 58.37 1jwd h LEU 34 Cb 0.13 0.13 -0.06 0.00 -0.53 0.00 0.00 40.66 40.33 1jwd h LEU 34 CO -0.02 0.03 0.28 0.50 -0.13 0.00 0.00 178.44 179.10 1jwd h LYS 35 N 0.27 0.50 -0.22 1.25 3.64 -0.14 0.76 116.57 122.63 1jwd h LYS 35 Ca 0.29 -0.03 0.04 0.00 -1.27 0.00 0.00 60.65 59.68 1jwd h LYS 35 Cb 0.40 -0.11 -0.04 0.00 -0.41 0.00 0.00 32.23 32.07 1jwd h LYS 35 CO -0.36 0.33 -0.02 1.49 -2.27 0.00 0.00 179.45 178.63 1jwd h GLU 36 N 0.52 0.04 -0.54 1.90 4.22 0.48 0.11 114.58 121.31 1jwd h GLU 36 Ca 0.29 -0.00 0.11 0.00 0.08 0.00 0.00 59.36 59.83 1jwd h GLU 36 Cb 0.27 -0.01 -0.11 0.00 0.50 0.00 0.00 28.75 29.40 1jwd h GLU 36 CO -0.23 0.03 -0.21 1.25 -2.18 0.00 0.00 179.01 177.67 1jwd h LEU 37 N 0.05 -0.74 0.76 1.64 6.46 0.23 0.65 115.31 124.35 1jwd h LEU 37 Ca 0.10 0.19 -0.04 0.00 -0.12 0.00 0.00 57.88 58.01 1jwd h LEU 37 Cb 0.14 0.42 0.01 0.00 -0.73 0.00 0.00 40.66 40.50 1jwd h LEU 37 CO -0.19 -0.24 -0.37 0.40 -0.62 0.00 0.00 178.44 177.42 1jwd h ILE 38 N -0.08 0.23 -0.89 4.05 2.04 -0.17 0.16 117.51 122.85 1jwd h ILE 38 Ca 0.25 -0.05 0.13 0.00 1.00 0.00 0.00 64.86 66.19 1jwd h ILE 38 Cb 0.47 0.24 -0.07 0.00 -0.74 0.00 0.00 36.82 36.73 1jwd h ILE 38 CO -0.60 0.00 0.57 1.56 0.00 0.00 0.00 178.15 179.69 1jwd h GLN 39 N -1.06 0.73 0.00 2.37 1.08 -0.28 0.28 115.11 118.22 1jwd h GLN 39 Ca -0.10 -0.04 -0.00 0.00 -1.45 0.00 0.00 58.65 57.05 1jwd h GLN 39 Cb 0.79 -0.17 0.00 0.00 -0.05 0.00 0.00 27.48 28.06 1jwd h GLN 39 CO 0.17 0.48 -0.00 -0.22 -0.95 0.00 0.00 178.83 178.32 1jwd h LYS 40 N 0.75 -0.00 0.04 1.46 1.63 -0.79 -3.37 116.57 116.30 1jwd h LYS 40 Ca 0.43 0.00 -0.07 0.00 -0.85 0.00 0.00 60.65 60.17 1jwd h LYS 40 Cb 0.61 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.24 1jwd h LYS 40 CO -0.20 0.40 -0.32 0.93 -3.45 0.00 0.00 179.45 176.81 1jwd h GLU 41 N -1.00 0.08 -3.34 1.90 4.39 -0.50 -3.31 114.58 112.80 1jwd h GLU 41 Ca -0.00 -0.14 -0.74 0.00 0.34 0.00 0.00 59.36 58.82 1jwd h GLU 41 Cb 0.40 0.05 -0.12 0.00 -0.10 0.00 0.00 28.75 28.98 1jwd h GLU 41 CO 0.00 1.07 2.40 1.28 -1.16 0.00 0.00 179.01 182.60 1jwd n LEU 42 N -4.46 7.15 -4.40 1.33 4.32 0.96 -4.92 117.00 116.97 1jwd n LEU 42 Ca -0.13 -4.61 -0.24 0.00 -0.02 0.00 0.00 56.01 51.02 1jwd n LEU 42 Cb 0.59 -1.48 -0.10 0.00 -1.62 0.00 0.00 43.42 40.81 1jwd n LEU 42 CO 0.37 1.54 1.32 0.41 -1.22 0.00 0.00 177.39 179.81 1jwd n THR 43 N 3.25 0.77 -0.19 -5.08 -1.04 -1.25 -4.47 114.28 106.26 1jwd n THR 43 Ca 0.49 -0.78 0.00 0.00 -2.04 0.00 0.00 64.05 61.73 1jwd n THR 43 Cb 0.33 -2.08 0.10 0.00 -1.82 0.00 0.00 70.33 66.87 1jwd n THR 43 CO 0.00 0.00 0.00 0.40 -0.64 0.00 0.00 175.07 174.83 1jwd h ILE 44 N 6.19 0.62 0.00 12.58 2.04 -1.84 -3.46 117.51 133.65 1jwd h ILE 44 Ca 0.13 -0.08 0.00 0.00 1.00 0.00 0.00 64.86 65.91 1jwd h ILE 44 Cb 0.93 0.37 0.00 0.00 -0.74 0.00 0.00 36.82 37.38 1jwd h ILE 44 CO 1.25 0.04 0.00 0.61 0.00 0.00 0.00 178.15 180.05 1jwd n GLY 45 N -1.32 1.50 2.50 5.37 0.00 -1.26 -4.68 105.19 107.29 1jwd n GLY 45 Ca 0.09 -0.02 -0.30 0.00 0.00 0.00 0.00 46.02 45.78 1jwd n GLY 45 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1jwd n SER 46 N 3.48 6.52 0.00 1.61 3.41 -1.26 -4.70 113.62 122.69 1jwd n SER 46 Ca 0.00 -2.45 0.05 0.00 -0.26 0.00 0.00 58.87 56.21 1jwd n SER 46 Cb 0.00 -1.31 0.27 0.00 -0.26 0.00 0.00 64.21 62.90 1jwd n SER 46 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 1jwd n LYS 47 N 4.05 0.11 0.14 4.33 5.02 -1.26 -2.24 118.16 128.30 1jwd n LYS 47 Ca 0.60 0.22 0.19 0.00 -2.02 0.00 0.00 58.31 57.30 1jwd n LYS 47 Cb 0.19 -1.50 0.75 0.00 -0.02 0.00 0.00 35.03 34.44 1jwd n LYS 47 CO 0.00 0.00 0.00 -0.07 -0.52 0.00 0.00 177.40 176.81 1jwd h LEU 48 N 0.00 0.00 0.00 -0.35 3.38 -2.00 0.14 115.31 116.49 1jwd h LEU 48 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1jwd h LEU 48 Cb 0.13 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.88 1jwd h LEU 48 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 178.44 178.53 1jwd n GLN 49 N -3.53 0.31 -0.32 1.13 6.02 -0.95 -4.02 117.38 116.01 1jwd n GLN 49 Ca 0.06 0.00 0.22 0.00 -0.01 0.00 0.00 57.00 57.27 1jwd n GLN 49 Cb 0.59 -1.44 0.43 0.00 1.02 0.00 0.00 30.24 30.85 1jwd n GLN 49 CO 0.00 0.00 0.00 0.38 -1.01 0.00 0.00 177.06 176.43 1jwd h ASP 50 N 0.00 0.28 -0.54 1.08 2.03 -0.99 0.34 116.42 118.63 1jwd h ASP 50 Ca 0.00 0.21 0.09 0.00 -0.73 0.00 0.00 57.03 56.60 1jwd h ASP 50 Cb 0.00 0.22 -0.07 0.00 -0.83 0.00 0.00 39.33 38.65 1jwd h ASP 50 CO 0.00 -0.21 0.16 0.00 -1.03 0.00 0.00 179.24 178.16 1jwd h ALA 51 N 1.87 0.65 -0.45 4.15 0.00 -1.85 0.20 119.26 123.83 1jwd h ALA 51 Ca 0.70 0.09 -0.06 0.00 0.00 0.00 0.00 54.91 55.64 1jwd h ALA 51 Cb 1.60 0.09 -0.02 0.00 0.00 0.00 0.00 17.79 19.47 1jwd h ALA 51 CO -0.67 -0.25 0.03 0.93 0.00 0.00 0.00 179.25 179.29 1jwd h GLU 52 N 0.32 0.77 -0.73 0.00 4.39 -0.69 -2.34 114.58 116.29 1jwd h GLU 52 Ca 0.27 -0.23 0.06 0.00 0.34 0.00 0.00 59.36 59.80 1jwd h GLU 52 Cb 0.34 -0.08 -0.06 0.00 -0.10 0.00 0.00 28.75 28.86 1jwd h GLU 52 CO -0.31 0.82 0.43 0.82 -1.16 0.00 0.00 179.01 179.61 1jwd h ILE 53 N 0.62 0.99 -0.14 3.13 1.08 -0.08 0.30 117.51 123.42 1jwd h ILE 53 Ca 0.13 -0.27 -0.12 0.00 -0.39 0.00 0.00 64.86 64.22 1jwd h ILE 53 Cb 0.45 0.14 -0.01 0.00 -3.07 0.00 0.00 36.82 34.33 1jwd h ILE 53 CO 0.02 0.14 -0.42 -0.37 -0.69 0.00 0.00 178.15 176.83 1jwd h VAL 54 N 0.79 1.31 0.17 1.67 -1.51 -0.43 0.40 116.25 118.66 1jwd h VAL 54 Ca 0.32 -1.56 -0.01 0.00 -1.23 0.00 0.00 66.70 64.23 1jwd h VAL 54 Cb 0.18 1.67 -0.00 0.00 -2.13 0.00 0.00 31.29 31.01 1jwd h VAL 54 CO -0.18 0.47 -0.10 0.50 -1.23 0.00 0.00 177.57 177.03 1jwd h LYS 55 N 0.27 -0.26 -0.82 5.19 1.63 -0.86 0.38 116.57 122.10 1jwd h LYS 55 Ca 0.02 0.02 0.09 0.00 -0.85 0.00 0.00 60.65 59.93 1jwd h LYS 55 Cb 0.86 0.06 -0.07 0.00 -0.60 0.00 0.00 32.23 32.48 1jwd h LYS 55 CO 0.07 -0.17 0.48 1.25 -3.45 0.00 0.00 179.45 177.63 1jwd h LEU 56 N -0.27 0.70 0.06 5.20 6.46 -0.63 0.41 115.31 127.24 1jwd h LEU 56 Ca -0.02 0.04 0.01 0.00 -0.12 0.00 0.00 57.88 57.79 1jwd h LEU 56 Cb 0.22 -0.10 -0.02 0.00 -0.73 0.00 0.00 40.66 40.04 1jwd h LEU 56 CO 0.02 0.41 -0.10 -0.03 -0.62 0.00 0.00 178.44 178.12 1jwd h MET 57 N 0.82 -0.20 -0.32 1.25 4.05 0.03 0.72 114.93 121.29 1jwd h MET 57 Ca 0.39 0.01 0.06 0.00 -0.28 0.00 0.00 59.70 59.89 1jwd h MET 57 Cb 0.32 0.05 -0.06 0.00 -0.80 0.00 0.00 31.60 31.10 1jwd h MET 57 CO -0.23 -0.13 -0.08 0.22 0.23 0.00 0.00 176.91 176.91 1jwd h ASP 58 N -0.21 -0.31 -0.16 1.39 3.58 -0.11 0.13 116.42 120.73 1jwd h ASP 58 Ca 0.02 0.10 0.05 0.00 0.42 0.00 0.00 57.03 57.61 1jwd h ASP 58 Cb 0.22 0.20 -0.05 0.00 1.72 0.00 0.00 39.33 41.42 1jwd h ASP 58 CO -0.06 -0.11 -0.16 0.44 -2.88 0.00 0.00 179.24 176.47 1jwd h ASP 59 N -0.00 -0.50 0.28 2.28 3.32 -0.46 0.20 116.42 121.54 1jwd h ASP 59 Ca 0.15 0.10 0.00 0.00 0.02 0.00 0.00 57.03 57.31 1jwd h ASP 59 Cb 0.24 0.24 -0.03 0.00 0.22 0.00 0.00 39.33 40.00 1jwd h ASP 59 CO -0.33 -0.20 -0.45 -0.07 -1.72 0.00 0.00 179.24 176.46 1jwd h LEU 60 N -0.18 -1.29 -1.08 1.55 3.38 -0.27 -3.11 115.31 114.32 1jwd h LEU 60 Ca 0.11 0.12 -0.09 0.00 0.09 0.00 0.00 57.88 58.11 1jwd h LEU 60 Cb 0.34 0.46 -0.01 0.00 0.09 0.00 0.00 40.66 41.53 1jwd h LEU 60 CO -0.27 -0.56 -0.41 -2.24 0.09 0.00 0.00 178.44 175.05 1jwd h ASP 61 N -0.80 0.09 -0.81 -0.43 3.04 -0.52 -3.24 116.42 113.76 1jwd h ASP 61 Ca -0.02 -0.04 0.20 0.00 -3.24 0.00 0.00 57.03 53.93 1jwd h ASP 61 Cb 0.75 -0.03 -0.13 0.00 -1.04 0.00 0.00 39.33 38.89 1jwd h ASP 61 CO -0.16 0.50 0.18 -0.09 -2.04 0.00 0.00 179.24 177.63 1jwd h ARG 62 N 0.08 0.21 -0.65 4.15 2.43 -0.52 0.27 114.38 120.35 1jwd h ARG 62 Ca 0.01 -0.01 0.18 0.00 -0.81 0.00 0.00 59.98 59.34 1jwd h ARG 62 Cb 0.77 -0.05 -0.03 0.00 -0.42 0.00 0.00 29.97 30.24 1jwd h ARG 62 CO 0.06 0.14 0.46 -0.97 -1.51 0.00 0.00 179.97 178.15 1jwd h ASN 63 N 0.22 0.04 -0.71 -3.80 -0.00 -1.69 -0.71 115.58 108.94 1jwd h ASN 63 Ca 0.48 0.00 -0.37 0.00 -0.00 0.00 0.00 56.30 56.41 1jwd h ASN 63 Cb 0.91 -0.01 -0.41 0.00 -0.00 0.00 0.00 38.32 38.81 1jwd h ASN 63 CO -0.61 0.02 -1.02 0.29 -0.00 0.00 0.00 177.43 176.12 1jwd n LYS 64 N -4.36 2.29 0.00 6.67 4.76 0.33 -5.03 118.16 122.82 1jwd n LYS 64 Ca 0.13 -3.73 0.00 0.00 -2.87 0.00 0.00 58.31 51.83 1jwd n LYS 64 Cb 0.69 -1.79 0.00 0.00 -1.84 0.00 0.00 35.03 32.10 1jwd n LYS 64 CO 0.00 0.00 0.00 -0.40 -1.37 0.00 0.00 177.40 175.63 1jwd n ASP 65 N -0.53 0.00 0.12 4.39 5.68 0.67 -1.12 116.55 125.75 1jwd n ASP 65 Ca 0.20 0.00 -0.02 0.00 -0.50 0.00 0.00 54.79 54.48 1jwd n ASP 65 Cb 0.84 0.00 0.22 0.00 -1.14 0.00 0.00 41.12 41.04 1jwd n ASP 65 CO 0.00 0.00 0.00 -0.61 -1.33 0.00 0.00 177.20 175.26 1jwd h GLN 66 N 0.00 0.15 -5.03 0.11 5.75 -1.90 -3.38 115.11 110.80 1jwd h GLN 66 Ca 0.00 -0.08 -0.55 0.00 -0.15 0.00 0.00 58.65 57.87 1jwd h GLN 66 Cb 0.00 0.00 -0.13 0.00 1.07 0.00 0.00 27.48 28.42 1jwd h GLN 66 CO 0.00 0.60 -0.51 -1.21 -2.65 0.00 0.00 178.83 175.05 1jwd s GLU 67 N -3.98 1.91 -0.09 1.69 0.41 -0.28 -3.87 118.70 114.50 1jwd s GLU 67 Ca -0.03 -2.16 0.03 0.00 -0.41 0.00 0.00 54.97 52.39 1jwd s GLU 67 Cb 0.13 -0.55 0.01 0.00 -1.78 0.00 0.00 34.13 31.93 1jwd s GLU 67 CO 0.77 -0.49 -0.18 0.54 -0.49 0.00 0.00 175.26 175.41 1jwd s VAL 68 N -3.23 1.60 0.35 2.63 0.11 0.46 -3.63 120.40 118.69 1jwd s VAL 68 Ca 0.25 -0.75 -0.15 0.00 -2.93 0.00 0.00 61.98 58.41 1jwd s VAL 68 Cb 0.03 -1.42 -0.09 0.00 -1.53 0.00 0.00 36.38 33.37 1jwd s VAL 68 CO 0.15 0.46 0.76 0.21 -3.33 0.00 0.00 175.10 173.36 1jwd s ASN 69 N 0.55 6.73 0.22 3.54 3.84 -1.26 -0.60 114.94 127.96 1jwd s ASN 69 Ca -0.16 1.29 -0.15 0.00 0.21 0.00 0.00 52.86 54.05 1jwd s ASN 69 Cb -0.17 -2.38 0.24 0.00 -0.55 0.00 0.00 41.25 38.39 1jwd s ASN 69 CO 0.05 -0.26 1.60 0.15 -2.79 0.00 0.00 177.10 175.85 1jwd h PHE 70 N 2.00 -0.61 -0.41 0.43 3.57 -1.40 0.17 116.94 120.70 1jwd h PHE 70 Ca -0.48 0.07 0.03 0.00 3.53 0.00 0.00 57.97 61.12 1jwd h PHE 70 Cb 1.18 0.38 -0.03 0.00 2.79 0.00 0.00 35.95 40.26 1jwd h PHE 70 CO 0.62 -0.35 0.22 0.37 -2.23 0.00 0.00 178.31 176.94 1jwd h GLN 71 N -0.06 0.43 -0.41 1.11 4.15 -1.95 -0.76 115.11 117.64 1jwd h GLN 71 Ca 0.31 -0.03 -0.11 0.00 0.77 0.00 0.00 58.65 59.60 1jwd h GLN 71 Cb 0.55 -0.10 -0.02 0.00 0.21 0.00 0.00 27.48 28.13 1jwd h GLN 71 CO -0.75 0.29 -0.17 0.93 -1.93 0.00 0.00 178.83 177.19 1jwd h GLU 72 N 0.44 0.77 0.01 1.69 3.07 -1.59 0.49 114.58 119.47 1jwd h GLU 72 Ca 0.17 -0.29 0.03 0.00 -0.50 0.00 0.00 59.36 58.77 1jwd h GLU 72 Cb 0.06 -0.05 -0.04 0.00 -0.84 0.00 0.00 28.75 27.88 1jwd h GLU 72 CO -0.11 0.89 -0.23 -0.92 -1.40 0.00 0.00 179.01 177.25 1jwd h TYR 73 N 0.68 -0.61 -0.20 4.33 3.20 -0.21 0.14 116.97 124.31 1jwd h TYR 73 Ca 0.10 0.02 0.01 0.00 3.14 0.00 0.00 58.73 62.00 1jwd h TYR 73 Cb 0.67 0.27 -0.01 0.00 1.54 0.00 0.00 36.73 39.20 1jwd h TYR 73 CO 0.03 -0.32 0.12 0.82 -1.64 0.00 0.00 178.16 177.17 1jwd h ILE 74 N -0.37 1.03 -0.38 1.81 1.08 -0.68 0.61 117.51 120.61 1jwd h ILE 74 Ca 0.06 -0.08 0.08 0.00 -0.39 0.00 0.00 64.86 64.53 1jwd h ILE 74 Cb 0.44 0.77 -0.08 0.00 -3.07 0.00 0.00 36.82 34.88 1jwd h ILE 74 CO -0.20 0.04 -0.19 0.74 -0.69 0.00 0.00 178.15 177.86 1jwd h THR 75 N 0.24 0.44 -0.43 -0.27 2.02 -0.68 0.12 112.91 114.35 1jwd h THR 75 Ca 0.08 0.00 -0.00 0.00 0.77 0.00 0.00 66.41 67.25 1jwd h THR 75 Cb -0.01 0.44 -0.02 0.00 -1.74 0.00 0.00 68.15 66.82 1jwd h THR 75 CO -0.03 0.00 0.26 0.15 0.37 0.00 0.00 175.52 176.27 1jwd h PHE 76 N -0.12 0.57 -0.86 3.16 3.04 -0.37 -0.25 116.94 122.11 1jwd h PHE 76 Ca 0.19 -0.00 0.07 0.00 3.98 0.00 0.00 57.97 62.20 1jwd h PHE 76 Cb 0.41 -0.19 -0.06 0.00 2.56 0.00 0.00 35.95 38.68 1jwd h PHE 76 CO -0.42 0.40 0.56 -0.07 -2.02 0.00 0.00 178.31 176.76 1jwd h LEU 77 N 0.57 0.83 -0.04 0.59 3.38 0.04 0.36 115.31 121.05 1jwd h LEU 77 Ca 0.15 0.01 0.03 0.00 0.09 0.00 0.00 57.88 58.16 1jwd h LEU 77 Cb 0.00 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 40.55 1jwd h LEU 77 CO -0.03 0.53 -0.15 1.23 0.09 0.00 0.00 178.44 180.11 1jwd h GLY 78 N 0.94 -0.16 0.64 0.83 0.00 0.17 0.58 103.07 106.06 1jwd h GLY 78 Ca 0.37 0.18 0.07 0.00 0.00 0.00 0.00 47.33 47.96 1jwd h GLY 78 CO -0.14 -0.15 0.45 0.00 0.00 0.00 0.00 176.54 176.70 1jwd h ALA 79 N 0.74 1.06 -0.16 3.60 0.00 0.49 0.11 119.26 125.10 1jwd h ALA 79 Ca 0.06 0.02 0.02 0.00 0.00 0.00 0.00 54.91 55.01 1jwd h ALA 79 Cb 0.32 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.93 1jwd h ALA 79 CO -0.18 0.12 0.02 1.25 0.00 0.00 0.00 179.25 180.46 1jwd h LEU 80 N 0.79 -0.02 -0.27 0.00 5.85 0.15 0.29 115.31 122.10 1jwd h LEU 80 Ca 0.35 0.03 0.04 0.00 0.84 0.00 0.00 57.88 59.14 1jwd h LEU 80 Cb 0.24 0.05 -0.04 0.00 0.37 0.00 0.00 40.66 41.28 1jwd h LEU 80 CO -0.20 0.01 0.04 0.00 -0.34 0.00 0.00 178.44 177.95 1jwd h ALA 81 N 1.13 0.27 -0.81 1.25 0.00 -0.45 0.76 119.26 121.41 1jwd h ALA 81 Ca 0.07 0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 1jwd h ALA 81 Cb 0.08 0.08 -0.04 0.00 0.00 0.00 0.00 17.79 17.91 1jwd h ALA 81 CO -0.11 -0.38 0.46 1.98 0.00 0.00 0.00 179.25 181.21 1jwd h MET 82 N 0.14 1.10 -0.27 0.00 1.85 -0.31 -0.36 114.93 117.07 1jwd h MET 82 Ca 0.13 -0.11 -0.08 0.00 -0.61 0.00 0.00 59.70 59.02 1jwd h MET 82 Cb 0.14 -0.23 -0.01 0.00 0.43 0.00 0.00 31.60 31.94 1jwd h MET 82 CO -0.18 0.79 -0.16 0.82 -0.40 0.00 0.00 176.91 177.78 1jwd h ILE 83 N 1.12 1.30 -0.43 1.77 2.04 0.00 -2.71 117.51 120.60 1jwd h ILE 83 Ca 0.29 -1.26 0.08 0.00 1.00 0.00 0.00 64.86 64.97 1jwd h ILE 83 Cb -0.01 1.54 -0.07 0.00 -0.74 0.00 0.00 36.82 37.53 1jwd h ILE 83 CO -0.05 0.40 -0.02 1.88 0.00 0.00 0.00 178.15 180.36 1jwd h TYR 84 N 0.32 -0.06 0.00 1.37 0.05 -0.51 -3.44 116.97 114.69 1jwd h TYR 84 Ca 0.06 0.03 0.00 0.00 0.05 0.00 0.00 58.73 58.87 1jwd h TYR 84 Cb 0.68 0.09 0.00 0.00 1.01 0.00 0.00 36.73 38.51 1jwd h TYR 84 CO 0.06 -0.11 0.00 -1.71 -1.05 0.00 0.00 178.16 175.36 1jwd n ASN 85 N -5.23 0.00 -0.25 3.88 2.85 -0.18 -4.27 115.26 112.07 1jwd n ASN 85 Ca 0.03 0.00 0.03 0.00 -0.11 0.00 0.00 54.58 54.53 1jwd n ASN 85 Cb 0.23 0.00 0.11 0.00 1.24 0.00 0.00 39.78 41.36 1jwd n ASN 85 CO 0.00 0.00 0.00 -0.08 -2.11 0.00 0.00 177.26 175.07 1jwd h GLU 86 N 0.00 0.04 -0.97 1.20 4.81 -1.86 0.97 114.58 118.76 1jwd h GLU 86 Ca 0.00 -0.00 0.32 0.00 -0.13 0.00 0.00 59.36 59.55 1jwd h GLU 86 Cb 0.00 -0.01 -0.18 0.00 0.63 0.00 0.00 28.75 29.19 1jwd h GLU 86 CO 0.00 0.02 0.23 0.00 -0.73 0.00 0.00 179.01 178.53 1jwd n ALA 87 N -3.09 0.70 -0.01 2.92 0.00 -1.26 -0.45 120.51 119.33 1jwd n ALA 87 Ca 0.11 1.02 -0.11 0.00 0.00 0.00 0.00 53.44 54.46 1jwd n ALA 87 Cb 0.41 -0.85 -0.05 0.00 0.00 0.00 0.00 19.45 18.96 1jwd n ALA 87 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1jwd h LEU 88 N 0.00 0.12 -0.23 0.00 3.38 -1.07 -3.11 115.31 114.40 1jwd h LEU 88 Ca 0.69 -0.03 -0.22 0.00 0.09 0.00 0.00 57.88 58.41 1jwd h LEU 88 Cb 1.61 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 42.33 1jwd h LEU 88 CO -0.85 0.12 -0.89 0.11 0.09 0.00 0.00 178.44 177.02 1jwd h LYS 89 N 0.12 0.41 0.00 1.13 1.57 -0.82 -3.53 116.57 115.45 1jwd h LYS 89 Ca 0.04 -0.41 0.00 0.00 -1.87 0.00 0.00 60.65 58.40 1jwd h LYS 89 Cb 0.01 0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.43 1jwd h LYS 89 CO -0.01 1.07 0.00 0.41 -0.57 0.00 0.00 179.45 180.36