#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x1w s LYS 2 N 0.00 -0.03 -0.19 1.64 2.20 -1.26 -2.36 119.74 119.74 1x1w s LYS 2 Ca 0.00 0.39 -0.09 0.00 -0.36 0.00 0.00 55.97 55.92 1x1w s LYS 2 Cb 0.00 -0.38 -0.05 0.00 -1.51 0.00 0.00 37.83 35.90 1x1w s LYS 2 CO 0.00 -0.28 0.10 0.00 -0.36 0.00 0.00 175.35 174.80 1x1w s ALA 3 N 1.94 3.54 -0.03 3.13 0.00 0.13 -4.97 121.76 125.50 1x1w s ALA 3 Ca 0.01 -0.73 0.07 0.00 0.00 0.00 0.00 51.96 51.31 1x1w s ALA 3 Cb -0.12 -2.05 -0.02 0.00 0.00 0.00 0.00 23.12 20.93 1x1w s ALA 3 CO -0.04 0.15 -0.24 0.08 0.00 0.00 0.00 175.76 175.71 1x1w s VAL 4 N 0.40 2.23 -0.16 0.00 1.01 -1.26 -0.44 120.40 122.17 1x1w s VAL 4 Ca 0.05 -1.04 -0.00 0.00 0.00 0.00 0.00 61.98 60.99 1x1w s VAL 4 Cb -0.12 -1.79 0.04 0.00 0.00 0.00 0.00 36.38 34.51 1x1w s VAL 4 CO -0.01 0.58 -0.06 -0.63 0.00 0.00 0.00 175.10 174.98 1x1w s ILE 5 N -0.56 1.15 -1.01 2.22 -1.09 -0.28 -4.95 121.20 116.68 1x1w s ILE 5 Ca 0.08 -0.63 -0.15 0.00 -2.23 0.00 0.00 60.65 57.73 1x1w s ILE 5 Cb -0.11 -1.30 0.19 0.00 -1.58 0.00 0.00 42.46 39.66 1x1w s ILE 5 CO -0.00 0.15 1.11 0.20 -1.23 0.00 0.00 174.94 175.17 1x1w s ASN 6 N 1.62 6.90 0.36 3.58 -0.87 -1.26 -0.46 114.94 124.80 1x1w s ASN 6 Ca 0.01 -2.72 0.22 0.00 -1.57 0.00 0.00 52.86 48.79 1x1w s ASN 6 Cb -0.15 -2.32 1.28 0.00 -0.02 0.00 0.00 41.25 40.04 1x1w s ASN 6 CO -0.08 -0.72 1.46 0.61 -2.57 0.00 0.00 177.10 175.80 1x1w n GLY 7 N 4.27 -0.71 0.00 0.66 0.00 0.97 0.55 105.19 110.92 1x1w n GLY 7 Ca 0.25 0.74 0.08 0.00 0.00 0.00 0.00 46.02 47.08 1x1w n GLY 7 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1x1w n GLU 8 N -4.99 0.02 0.00 1.61 0.00 -1.26 -1.83 120.64 114.20 1x1w n GLU 8 Ca 0.36 0.22 0.12 0.00 0.00 0.00 0.00 57.16 57.87 1x1w n GLU 8 Cb 1.25 -1.50 0.27 0.00 0.00 0.00 0.00 31.44 31.46 1x1w n GLU 8 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.13 178.17 1x1w n GLN 9 N -1.48 1.04 -3.35 3.44 1.13 0.19 -4.88 117.38 113.47 1x1w n GLN 9 Ca 0.04 -0.71 -0.38 0.00 -1.94 0.00 0.00 57.00 54.01 1x1w n GLN 9 Cb 0.18 -1.49 -0.06 0.00 0.11 0.00 0.00 30.24 28.98 1x1w n GLN 9 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1x1w s ILE 10 N -2.45 5.20 0.00 5.09 1.01 -0.76 -4.94 121.20 124.35 1x1w s ILE 10 Ca 0.24 0.86 0.00 0.00 0.00 0.00 0.00 60.65 61.74 1x1w s ILE 10 Cb 0.19 -3.78 0.00 0.00 0.01 0.00 0.00 42.46 38.88 1x1w s ILE 10 CO 0.52 0.30 0.00 0.54 0.00 0.00 0.00 174.94 176.30 1x1w n ARG 11 N 3.96 6.50 -3.72 2.79 1.74 -1.26 -4.74 116.66 121.92 1x1w n ARG 11 Ca -0.08 0.00 -0.10 0.00 -0.77 0.00 0.00 57.85 56.91 1x1w n ARG 11 Cb 0.51 -0.51 -0.06 0.00 -1.02 0.00 0.00 32.46 31.38 1x1w n ARG 11 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 1x1w s SER 12 N -1.03 -0.10 0.39 0.55 1.04 -1.25 -4.70 113.70 108.61 1x1w s SER 12 Ca 0.00 -0.44 0.12 0.00 0.48 0.00 0.00 55.95 56.11 1x1w s SER 12 Cb 0.00 0.42 0.79 0.00 0.10 0.00 0.00 66.02 67.33 1x1w s SER 12 CO 0.00 -0.80 1.88 -0.29 0.98 0.00 0.00 173.24 175.02 1x1w h ILE 13 N 2.54 1.21 -0.34 -1.02 6.09 -1.87 -0.62 117.51 123.50 1x1w h ILE 13 Ca -0.34 -0.98 -0.08 0.00 -1.37 0.00 0.00 64.86 62.10 1x1w h ILE 13 Cb 1.23 1.45 -0.01 0.00 0.47 0.00 0.00 36.82 39.96 1x1w h ILE 13 CO 0.50 0.29 -0.09 -1.28 -3.07 0.00 0.00 178.15 174.50 1x1w h SER 14 N 0.09 0.66 -0.90 2.19 0.87 -1.95 -1.73 113.55 112.79 1x1w h SER 14 Ca 0.01 -0.37 0.09 0.00 -1.23 0.00 0.00 61.79 60.29 1x1w h SER 14 Cb 0.50 -0.18 -0.06 0.00 -0.44 0.00 0.00 62.40 62.21 1x1w h SER 14 CO 0.04 0.88 0.58 -0.78 -0.53 0.00 0.00 176.83 177.02 1x1w h ASP 15 N 0.44 0.83 -0.14 6.23 1.82 -1.57 -1.75 116.42 122.28 1x1w h ASP 15 Ca 0.08 0.02 -0.04 0.00 -0.39 0.00 0.00 57.03 56.70 1x1w h ASP 15 Cb 0.60 -0.15 -0.00 0.00 0.68 0.00 0.00 39.33 40.45 1x1w h ASP 15 CO 0.04 0.50 -0.07 0.25 -1.61 0.00 0.00 179.24 178.34 1x1w h LEU 16 N 0.92 0.31 -1.04 2.28 5.85 -0.70 -2.63 115.31 120.30 1x1w h LEU 16 Ca 0.41 -0.42 -0.04 0.00 0.84 0.00 0.00 57.88 58.67 1x1w h LEU 16 Cb 0.35 -0.09 -0.03 0.00 0.37 0.00 0.00 40.66 41.27 1x1w h LEU 16 CO -0.17 0.66 0.21 0.45 -0.34 0.00 0.00 178.44 179.25 1x1w h HIS 17 N -0.05 0.92 -0.78 1.25 3.86 -0.96 -1.19 115.15 118.21 1x1w h HIS 17 Ca 0.03 -0.06 -0.00 0.00 -1.16 0.00 0.00 60.37 59.17 1x1w h HIS 17 Cb 0.55 -0.28 -0.04 0.00 1.06 0.00 0.00 27.41 28.70 1x1w h HIS 17 CO 0.07 0.72 0.47 1.96 0.86 0.00 0.00 177.93 182.01 1x1w h GLN 18 N 0.88 1.06 -0.49 2.45 1.08 -1.31 0.15 115.11 118.92 1x1w h GLN 18 Ca 0.20 -0.09 -0.05 0.00 -1.45 0.00 0.00 58.65 57.26 1x1w h GLN 18 Cb 0.22 -0.22 -0.02 0.00 -0.05 0.00 0.00 27.48 27.41 1x1w h GLN 18 CO -0.01 0.74 0.12 1.15 -0.95 0.00 0.00 178.83 179.88 1x1w h THR 19 N 1.06 1.24 -0.48 -0.54 2.02 -1.03 -2.62 112.91 112.57 1x1w h THR 19 Ca 0.28 -0.84 -0.07 0.00 0.77 0.00 0.00 66.41 66.55 1x1w h THR 19 Cb -0.04 0.84 -0.02 0.00 -1.74 0.00 0.00 68.15 67.19 1x1w h THR 19 CO -0.05 0.30 0.03 -0.07 0.37 0.00 0.00 175.52 176.10 1x1w h LEU 20 N 0.68 0.73 -0.79 2.58 3.38 -0.72 0.19 115.31 121.36 1x1w h LEU 20 Ca 0.15 -0.16 -0.00 0.00 0.09 0.00 0.00 57.88 57.96 1x1w h LEU 20 Cb 0.33 -0.19 -0.04 0.00 0.09 0.00 0.00 40.66 40.85 1x1w h LEU 20 CO 0.00 0.78 0.48 0.50 0.09 0.00 0.00 178.44 180.29 1x1w h LYS 21 N 0.72 1.07 0.09 1.13 3.64 -0.75 0.02 116.57 122.50 1x1w h LYS 21 Ca 0.15 -0.10 -0.00 0.00 -1.27 0.00 0.00 60.65 59.43 1x1w h LYS 21 Cb 0.40 -0.22 0.00 0.00 -0.41 0.00 0.00 32.23 32.00 1x1w h LYS 21 CO 0.01 0.75 -0.04 0.87 -2.27 0.00 0.00 179.45 178.77 1x1w h LYS 22 N 1.08 -0.12 -0.06 1.90 1.57 -1.14 -1.47 116.57 118.33 1x1w h LYS 22 Ca 0.28 0.01 0.02 0.00 -1.87 0.00 0.00 60.65 59.09 1x1w h LYS 22 Cb -0.04 0.03 -0.00 0.00 0.08 0.00 0.00 32.23 32.29 1x1w h LYS 22 CO -0.05 0.36 0.05 0.93 -0.57 0.00 0.00 179.45 180.16 1x1w h GLU 23 N -0.93 0.00 -0.21 3.15 4.39 -0.97 -2.40 114.58 117.61 1x1w h GLU 23 Ca -0.01 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.69 1x1w h GLU 23 Cb 0.53 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.18 1x1w h GLU 23 CO 0.02 0.00 0.00 1.28 -1.16 0.00 0.00 179.01 179.15 1x1w n LEU 24 N -4.30 2.94 -3.78 1.33 4.77 -0.01 -4.54 117.00 113.41 1x1w n LEU 24 Ca -0.01 -1.31 -0.28 0.00 -0.03 0.00 0.00 56.01 54.38 1x1w n LEU 24 Cb 0.15 -0.13 0.02 0.00 -2.33 0.00 0.00 43.42 41.14 1x1w n LEU 24 CO 0.32 0.59 -0.13 0.00 -1.33 0.00 0.00 177.39 176.85 1x1w n ALA 25 N 1.16 -2.31 -1.98 -1.18 0.00 -0.91 -4.86 120.51 110.45 1x1w n ALA 25 Ca 0.14 -0.25 -0.28 0.00 0.00 0.00 0.00 53.44 53.06 1x1w n ALA 25 Cb 0.51 -2.95 0.05 0.00 0.00 0.00 0.00 19.45 17.06 1x1w n ALA 25 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1x1w s LEU 26 N -6.68 3.00 0.74 0.00 1.43 -0.59 -4.93 118.68 111.64 1x1w s LEU 26 Ca 0.26 0.83 -0.15 0.00 -1.03 0.00 0.00 54.13 54.03 1x1w s LEU 26 Cb -0.09 -3.59 0.04 0.00 0.03 0.00 0.00 46.19 42.57 1x1w s LEU 26 CO 0.87 -1.31 1.18 -0.81 0.23 0.00 0.00 176.35 176.51 1x1w n PRO 27 N -2.84 0.56 0.25 1.29 -0.04 -1.26 -4.88 135.00 128.08 1x1w n PRO 27 Ca 0.06 0.26 0.09 0.00 -0.04 0.00 0.00 63.50 63.87 1x1w n PRO 27 Cb 0.58 -2.43 0.63 0.00 -0.04 0.00 0.00 33.50 32.25 1x1w n PRO 27 CO 0.00 0.00 0.00 1.05 -0.04 0.00 0.00 175.50 176.51 1x1w h GLU 28 N -0.29 0.00 -0.01 0.54 9.09 -1.98 -1.27 114.58 120.66 1x1w h GLU 28 Ca -0.48 0.00 0.00 0.00 0.05 0.00 0.00 59.36 58.93 1x1w h GLU 28 Cb 1.32 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 28.42 1x1w h GLU 28 CO 0.48 0.14 0.00 2.48 0.05 0.00 0.00 179.01 182.17 1x1w n TYR 29 N -3.99 0.00 -1.36 2.06 0.18 -1.26 -4.94 117.16 107.86 1x1w n TYR 29 Ca -0.02 -0.00 -0.53 0.00 1.88 0.00 0.00 57.90 59.23 1x1w n TYR 29 Cb 0.23 0.00 -0.08 0.00 -0.38 0.00 0.00 39.34 39.11 1x1w n TYR 29 CO 0.00 0.00 0.00 0.98 -2.08 0.00 0.00 176.86 175.76 1x1w n TYR 30 N -0.43 1.36 0.30 -3.48 9.36 -0.48 -4.80 117.16 119.00 1x1w n TYR 30 Ca 0.21 0.89 0.19 0.00 3.32 0.00 0.00 57.90 62.51 1x1w n TYR 30 Cb 0.23 -1.74 0.86 0.00 -0.63 0.00 0.00 39.34 38.05 1x1w n TYR 30 CO 0.00 0.00 0.00 0.78 0.22 0.00 0.00 176.86 177.86 1x1w h GLY 31 N 4.00 0.00 -5.66 2.98 0.00 -1.90 -3.47 103.07 99.02 1x1w h GLY 31 Ca -0.34 0.00 -0.34 0.00 0.00 0.00 0.00 47.33 46.65 1x1w h GLY 31 CO 0.77 0.00 -0.75 1.18 0.00 0.00 0.00 176.54 177.74 1x1w n GLU 32 N -2.98 -6.83 -3.90 4.80 1.02 -1.26 -4.98 120.64 106.51 1x1w n GLU 32 Ca -0.01 0.84 -0.09 0.00 -0.02 0.00 0.00 57.16 57.88 1x1w n GLU 32 Cb 0.20 -5.85 -0.05 0.00 -0.02 0.00 0.00 31.44 25.72 1x1w n GLU 32 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1x1w s ASN 33 N -4.17 -0.12 0.35 1.62 2.20 -1.26 -4.98 114.94 108.57 1x1w s ASN 33 Ca 0.10 -0.75 0.05 0.00 -0.94 0.00 0.00 52.86 51.32 1x1w s ASN 33 Cb -0.05 0.56 0.71 0.00 -2.00 0.00 0.00 41.25 40.47 1x1w s ASN 33 CO 0.72 -1.06 1.93 -0.07 -2.94 0.00 0.00 177.10 175.69 1x1w h LEU 34 N 2.29 0.71 -0.37 3.54 3.38 -1.98 0.46 115.31 123.34 1x1w h LEU 34 Ca -0.28 0.01 -0.16 0.00 0.09 0.00 0.00 57.88 57.54 1x1w h LEU 34 Cb 1.25 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.85 1x1w h LEU 34 CO 0.38 0.44 -0.39 0.44 0.09 0.00 0.00 178.44 179.40 1x1w h ASP 35 N 0.80 0.99 -0.38 -0.43 3.45 -1.99 -1.76 116.42 117.09 1x1w h ASP 35 Ca 0.35 -0.47 -0.03 0.00 0.43 0.00 0.00 57.03 57.30 1x1w h ASP 35 Cb 0.32 -0.28 -0.02 0.00 -0.56 0.00 0.00 39.33 38.80 1x1w h ASP 35 CO -0.13 1.26 0.11 0.00 -1.57 0.00 0.00 179.24 178.91 1x1w h ALA 36 N 0.76 0.51 -0.47 3.45 0.00 -1.72 -1.57 119.26 120.22 1x1w h ALA 36 Ca 0.06 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.78 1x1w h ALA 36 Cb 0.99 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.61 1x1w h ALA 36 CO 0.10 0.16 0.24 1.25 0.00 0.00 0.00 179.25 181.00 1x1w h LEU 37 N 0.48 0.60 -1.04 0.00 5.85 -0.85 -0.72 115.31 119.63 1x1w h LEU 37 Ca 0.12 -0.11 -0.02 0.00 0.84 0.00 0.00 57.88 58.71 1x1w h LEU 37 Cb 0.28 -0.15 -0.04 0.00 0.37 0.00 0.00 40.66 41.12 1x1w h LEU 37 CO -0.00 0.55 0.39 -0.25 -0.34 0.00 0.00 178.44 178.78 1x1w h TRP 38 N 0.61 1.06 -0.34 1.25 2.91 -1.21 -0.68 115.95 119.54 1x1w h TRP 38 Ca 0.16 -0.03 -0.05 0.00 1.13 0.00 0.00 58.89 60.10 1x1w h TRP 38 Cb 0.09 -0.33 -0.01 0.00 -0.51 0.00 0.00 29.16 28.40 1x1w h TRP 38 CO -0.01 0.75 0.02 0.22 -1.03 0.00 0.00 178.44 178.39 1x1w h ASP 39 N 1.07 0.58 -0.57 2.65 3.58 -0.78 -2.37 116.42 120.57 1x1w h ASP 39 Ca 0.27 -0.29 -0.05 0.00 0.42 0.00 0.00 57.03 57.37 1x1w h ASP 39 Cb 0.07 -0.15 -0.02 0.00 1.72 0.00 0.00 39.33 40.94 1x1w h ASP 39 CO -0.04 0.73 0.16 0.00 -2.88 0.00 0.00 179.24 177.21 1x1w h ALA 40 N 0.87 0.76 0.00 -0.78 0.00 -0.83 0.14 119.26 119.42 1x1w h ALA 40 Ca 0.10 -0.21 -0.06 0.00 0.00 0.00 0.00 54.91 54.74 1x1w h ALA 40 Cb 0.42 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 1x1w h ALA 40 CO 0.01 0.44 -0.27 -0.07 0.00 0.00 0.00 179.25 179.37 1x1w h LEU 41 N 0.82 0.00 -1.90 0.00 3.38 -1.07 -0.21 115.31 116.32 1x1w h LEU 41 Ca 0.18 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.15 1x1w h LEU 41 Cb 0.32 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.07 1x1w h LEU 41 CO -0.00 0.27 0.00 0.35 0.09 0.00 0.00 178.44 179.15 1x1w n THR 42 N -3.69 0.27 -2.16 0.22 -2.24 -0.90 -4.68 114.28 101.11 1x1w n THR 42 Ca -0.01 -0.64 -0.05 0.00 -2.27 0.00 0.00 64.05 61.09 1x1w n THR 42 Cb 0.38 1.08 -0.03 0.00 -2.10 0.00 0.00 70.33 69.65 1x1w n THR 42 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1x1w n GLY 43 N 0.79 0.76 2.12 3.38 0.00 0.48 -5.03 105.19 107.69 1x1w n GLY 43 Ca 0.10 -0.18 0.00 0.00 0.00 0.00 0.00 46.02 45.94 1x1w n GLY 43 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 173.32 175.19 1x1w n TRP 44 N -0.08 -4.60 -1.47 1.61 -0.00 -0.36 -4.86 117.44 107.69 1x1w n TRP 44 Ca -0.21 1.52 -0.36 0.00 -0.00 0.00 0.00 57.50 58.46 1x1w n TRP 44 Cb 0.79 3.81 0.09 0.00 -0.00 0.00 0.00 31.31 36.01 1x1w n TRP 44 CO 0.00 0.00 0.00 1.33 -0.00 0.00 0.00 177.69 179.02 1x1w n VAL 45 N -3.41 3.71 -3.45 5.87 0.24 -0.24 -5.01 118.33 116.05 1x1w n VAL 45 Ca 0.00 -0.38 -0.28 0.00 -2.04 0.00 0.00 64.34 61.63 1x1w n VAL 45 Cb 0.00 -1.35 -0.03 0.00 -1.47 0.00 0.00 33.84 30.99 1x1w n VAL 45 CO 0.00 0.00 0.00 -0.70 -2.14 0.00 0.00 176.83 173.99 1x1w s GLU 46 N -3.62 3.60 0.15 7.34 2.12 -1.26 -4.96 118.70 122.08 1x1w s GLU 46 Ca 0.79 -0.09 0.04 0.00 0.36 0.00 0.00 54.97 56.06 1x1w s GLU 46 Cb -0.35 -2.71 -0.04 0.00 0.26 0.00 0.00 34.13 31.29 1x1w s GLU 46 CO 0.45 0.28 -0.08 0.71 -0.54 0.00 0.00 175.26 176.08 1x1w s TYR 47 N -2.01 1.23 0.75 5.30 2.02 -1.26 -4.45 117.35 118.93 1x1w s TYR 47 Ca 0.42 -0.82 -0.14 0.00 -0.37 0.00 0.00 57.07 56.16 1x1w s TYR 47 Cb -0.11 -0.65 0.05 0.00 -0.40 0.00 0.00 41.96 40.85 1x1w s TYR 47 CO 0.29 0.01 1.19 -1.25 -1.57 0.00 0.00 175.55 174.22 1x1w s PRO 48 N -3.79 2.04 -0.04 -1.71 0.04 -1.26 -5.09 135.00 125.19 1x1w s PRO 48 Ca 0.18 1.69 0.01 0.00 0.04 0.00 0.00 61.00 62.93 1x1w s PRO 48 Cb 0.04 -1.83 0.02 0.00 0.04 0.00 0.00 34.50 32.77 1x1w s PRO 48 CO 0.01 -1.90 -0.06 -1.17 0.04 0.00 0.00 177.00 173.92 1x1w s LEU 49 N -5.34 1.43 -0.17 -3.56 2.96 0.59 -4.87 118.68 109.72 1x1w s LEU 49 Ca 0.73 -0.16 -0.02 0.00 -0.22 0.00 0.00 54.13 54.45 1x1w s LEU 49 Cb -0.27 -0.51 -0.01 0.00 0.50 0.00 0.00 46.19 45.89 1x1w s LEU 49 CO 0.47 -0.03 -0.08 -0.69 -1.32 0.00 0.00 176.35 174.70 1x1w s VAL 50 N 0.79 3.32 -0.22 1.68 1.01 -0.99 0.03 120.40 126.02 1x1w s VAL 50 Ca -0.12 -0.54 0.00 0.00 0.00 0.00 0.00 61.98 61.33 1x1w s VAL 50 Cb -0.14 -2.46 0.03 0.00 0.00 0.00 0.00 36.38 33.81 1x1w s VAL 50 CO 0.01 0.48 -0.13 -0.22 0.00 0.00 0.00 175.10 175.24 1x1w s LEU 51 N 0.85 2.80 -0.34 3.92 2.96 0.20 0.19 118.68 129.26 1x1w s LEU 51 Ca -0.02 -0.86 -0.07 0.00 -0.22 0.00 0.00 54.13 52.95 1x1w s LEU 51 Cb -0.15 -1.57 0.03 0.00 0.50 0.00 0.00 46.19 45.01 1x1w s LEU 51 CO 0.01 -0.08 0.12 -0.70 -1.32 0.00 0.00 176.35 174.37 1x1w s GLU 52 N 1.27 2.72 -0.40 1.98 2.12 0.41 -0.06 118.70 126.75 1x1w s GLU 52 Ca 0.01 -1.11 -0.10 0.00 0.36 0.00 0.00 54.97 54.12 1x1w s GLU 52 Cb -0.16 -3.49 0.06 0.00 0.26 0.00 0.00 34.13 30.80 1x1w s GLU 52 CO -0.08 -0.64 0.23 -0.46 -0.54 0.00 0.00 175.26 173.77 1x1w s TRP 53 N 1.44 3.29 0.14 5.30 -0.11 0.67 -1.12 118.94 128.54 1x1w s TRP 53 Ca -0.00 -1.29 -0.11 0.00 1.22 0.00 0.00 56.10 55.92 1x1w s TRP 53 Cb -0.19 -2.71 -0.06 0.00 -1.50 0.00 0.00 33.47 29.01 1x1w s TRP 53 CO 0.03 -0.76 0.48 1.03 -4.62 0.00 0.00 176.95 173.11 1x1w s ARG 54 N 1.48 3.84 -1.52 5.86 0.52 0.39 -1.87 118.95 127.65 1x1w s ARG 54 Ca 0.02 0.29 -0.12 0.00 -0.52 0.00 0.00 55.73 55.40 1x1w s ARG 54 Cb -0.21 -2.90 0.08 0.00 0.52 0.00 0.00 34.95 32.44 1x1w s ARG 54 CO 0.04 0.48 0.92 1.04 0.02 0.00 0.00 175.30 177.80 1x1w n GLN 55 N 0.62 -5.17 -0.29 3.54 1.13 -1.26 -0.02 117.38 115.93 1x1w n GLN 55 Ca -0.05 0.57 0.11 0.00 -1.94 0.00 0.00 57.00 55.69 1x1w n GLN 55 Cb 0.52 -5.39 0.27 0.00 0.11 0.00 0.00 30.24 25.75 1x1w n GLN 55 CO 0.00 0.00 0.00 0.35 -1.44 0.00 0.00 177.06 175.97 1x1w h PHE 56 N -2.00 0.44 -0.95 1.08 3.57 -1.92 -0.16 116.94 116.99 1x1w h PHE 56 Ca -0.59 0.04 0.12 0.00 3.53 0.00 0.00 57.97 61.08 1x1w h PHE 56 Cb 1.38 -0.06 -0.08 0.00 2.79 0.00 0.00 35.95 39.97 1x1w h PHE 56 CO 0.56 -0.12 0.58 1.49 -2.23 0.00 0.00 178.31 178.59 1x1w h GLU 57 N 0.29 0.88 0.03 1.11 4.57 -1.97 -0.01 114.58 119.49 1x1w h GLU 57 Ca 0.52 -0.05 -0.00 0.00 -1.18 0.00 0.00 59.36 58.64 1x1w h GLU 57 Cb 0.99 -0.20 0.00 0.00 -0.16 0.00 0.00 28.75 29.38 1x1w h GLU 57 CO -0.57 0.58 -0.02 1.96 -1.18 0.00 0.00 179.01 179.79 1x1w h GLN 58 N 0.91 -0.04 -0.29 1.92 1.08 -1.34 -2.13 115.11 115.22 1x1w h GLN 58 Ca 0.48 0.00 -0.04 0.00 -1.45 0.00 0.00 58.65 57.64 1x1w h GLN 58 Cb 0.49 0.01 -0.02 0.00 -0.05 0.00 0.00 27.48 27.91 1x1w h GLN 58 CO -0.27 0.10 0.01 0.66 -0.95 0.00 0.00 178.83 178.38 1x1w h SER 59 N -0.18 0.40 -0.53 1.46 4.64 -1.22 -2.22 113.55 115.90 1x1w h SER 59 Ca -0.00 -0.06 -0.03 0.00 -0.47 0.00 0.00 61.79 61.22 1x1w h SER 59 Cb 0.16 -0.10 -0.02 0.00 -0.31 0.00 0.00 62.40 62.12 1x1w h SER 59 CO 0.01 0.45 0.22 0.50 -0.87 0.00 0.00 176.83 177.14 1x1w h LYS 60 N 0.42 0.79 0.00 4.77 3.64 -0.80 -2.20 116.57 123.19 1x1w h LYS 60 Ca 0.09 -0.14 -0.05 0.00 -1.27 0.00 0.00 60.65 59.28 1x1w h LYS 60 Cb 0.26 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 31.94 1x1w h LYS 60 CO 0.01 0.69 -0.26 1.96 -2.27 0.00 0.00 179.45 179.58 1x1w h GLN 61 N 0.72 0.00 -0.55 1.90 4.20 -0.81 -2.19 115.11 118.37 1x1w h GLN 61 Ca 0.18 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.89 1x1w h GLN 61 Cb 0.19 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.97 1x1w h GLN 61 CO -0.02 0.26 0.00 1.28 -0.67 0.00 0.00 178.83 179.68 1x1w n LEU 62 N -3.87 3.63 -0.06 1.46 4.77 -0.91 -4.19 117.00 117.83 1x1w n LEU 62 Ca -0.02 -1.79 0.02 0.00 -0.03 0.00 0.00 56.01 54.19 1x1w n LEU 62 Cb 0.35 -0.36 0.03 0.00 -2.33 0.00 0.00 43.42 41.10 1x1w n LEU 62 CO 0.35 0.86 0.43 0.35 -1.33 0.00 0.00 177.39 178.05 1x1w n THR 63 N 1.45 0.86 -3.82 -5.08 -2.24 -0.85 -3.84 114.28 100.76 1x1w n THR 63 Ca 0.21 -0.94 -0.26 0.00 -2.27 0.00 0.00 64.05 60.79 1x1w n THR 63 Cb 0.59 0.46 0.01 0.00 -2.10 0.00 0.00 70.33 69.29 1x1w n THR 63 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1x1w n GLU 64 N -0.53 -3.08 -1.85 -0.78 -0.58 -1.13 -0.90 120.64 111.77 1x1w n GLU 64 Ca 0.03 0.47 -0.20 0.00 -0.42 0.00 0.00 57.16 57.04 1x1w n GLU 64 Cb 0.43 -4.56 -0.06 0.00 -0.57 0.00 0.00 31.44 26.67 1x1w n GLU 64 CO 0.00 0.00 0.00 -1.71 -0.48 0.00 0.00 177.13 174.94 1x1w n ASN 65 N -2.92 -5.57 0.14 1.62 4.05 -0.84 -4.83 115.26 106.91 1x1w n ASN 65 Ca -0.25 0.33 0.05 0.00 0.45 0.00 0.00 54.58 55.16 1x1w n ASN 65 Cb 0.66 -4.77 0.04 0.00 1.23 0.00 0.00 39.78 36.94 1x1w n ASN 65 CO 0.00 0.00 0.00 1.23 -3.05 0.00 0.00 177.26 175.44 1x1w h GLY 66 N 0.00 0.00 1.31 8.20 0.00 -1.26 -3.24 103.07 108.08 1x1w h GLY 66 Ca -0.44 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.89 1x1w h GLY 66 CO 0.60 0.00 0.44 0.00 0.00 0.00 0.00 176.54 177.58 1x1w h ALA 67 N 1.65 1.47 -0.48 3.60 0.00 -1.83 -2.05 119.26 121.61 1x1w h ALA 67 Ca -0.03 -0.06 -0.10 0.00 0.00 0.00 0.00 54.91 54.72 1x1w h ALA 67 Cb 1.28 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 18.77 1x1w h ALA 67 CO 0.04 0.48 -0.09 1.49 0.00 0.00 0.00 179.25 181.16 1x1w h GLU 68 N 0.95 0.88 -0.62 0.00 4.57 -1.94 -1.29 114.58 117.13 1x1w h GLU 68 Ca 0.25 -0.30 -0.05 0.00 -1.18 0.00 0.00 59.36 58.09 1x1w h GLU 68 Cb -0.08 -0.07 -0.03 0.00 -0.16 0.00 0.00 28.75 28.42 1x1w h GLU 68 CO -0.05 0.94 0.20 0.77 -1.18 0.00 0.00 179.01 179.69 1x1w h SER 69 N 0.79 0.90 -0.01 1.04 0.02 -1.51 0.06 113.55 114.85 1x1w h SER 69 Ca 0.13 -0.20 -0.00 0.00 -0.84 0.00 0.00 61.79 60.88 1x1w h SER 69 Cb 0.61 -0.24 -0.00 0.00 0.14 0.00 0.00 62.40 62.91 1x1w h SER 69 CO 0.04 0.86 0.00 0.58 -1.14 0.00 0.00 176.83 177.18 1x1w h VAL 70 N 0.89 1.08 -0.73 2.27 2.07 -1.18 -1.96 116.25 118.69 1x1w h VAL 70 Ca 0.20 -0.24 0.06 0.00 0.82 0.00 0.00 66.70 67.55 1x1w h VAL 70 Cb 0.28 1.23 -0.06 0.00 -1.52 0.00 0.00 31.29 31.22 1x1w h VAL 70 CO -0.01 0.06 0.42 0.25 0.02 0.00 0.00 177.57 178.32 1x1w h LEU 71 N -0.09 0.64 -0.53 2.57 5.85 -1.03 -1.79 115.31 120.93 1x1w h LEU 71 Ca 0.00 0.03 0.05 0.00 0.84 0.00 0.00 57.88 58.80 1x1w h LEU 71 Cb 0.10 -0.10 -0.05 0.00 0.37 0.00 0.00 40.66 40.98 1x1w h LEU 71 CO -0.00 0.40 0.25 1.56 -0.34 0.00 0.00 178.44 180.31 1x1w h GLN 72 N 0.77 0.47 -0.80 1.25 4.20 -0.68 -0.23 115.11 120.09 1x1w h GLN 72 Ca 0.33 -0.03 0.09 0.00 0.06 0.00 0.00 58.65 59.10 1x1w h GLN 72 Cb 0.20 -0.11 -0.07 0.00 0.30 0.00 0.00 27.48 27.81 1x1w h GLN 72 CO -0.19 0.31 0.45 0.28 -0.67 0.00 0.00 178.83 179.02 1x1w h VAL 73 N 0.48 0.91 -0.63 -0.54 2.07 -0.56 0.26 116.25 118.24 1x1w h VAL 73 Ca 0.24 -0.26 -0.09 0.00 0.82 0.00 0.00 66.70 67.40 1x1w h VAL 73 Cb 0.18 0.07 -0.02 0.00 -1.52 0.00 0.00 31.29 30.00 1x1w h VAL 73 CO -0.19 0.14 0.04 -0.26 0.02 0.00 0.00 177.57 177.33 1x1w h PHE 74 N 0.77 1.16 -0.51 1.57 -1.00 -0.95 -2.05 116.94 115.92 1x1w h PHE 74 Ca 0.38 -0.18 -0.09 0.00 2.81 0.00 0.00 57.97 60.89 1x1w h PHE 74 Cb 0.34 -0.31 -0.02 0.00 3.61 0.00 0.00 35.95 39.58 1x1w h PHE 74 CO -0.07 1.00 -0.05 0.00 -1.61 0.00 0.00 178.31 177.59 1x1w h ARG 75 N 0.99 0.94 -0.43 1.51 2.47 0.46 -2.12 114.38 118.21 1x1w h ARG 75 Ca 0.18 -0.32 -0.07 0.00 -1.26 0.00 0.00 59.98 58.51 1x1w h ARG 75 Cb 0.51 -0.07 -0.02 0.00 -1.65 0.00 0.00 29.97 28.74 1x1w h ARG 75 CO 0.02 0.98 -0.01 0.93 0.56 0.00 0.00 179.97 182.46 1x1w h GLU 76 N 0.81 0.69 -0.27 0.04 5.08 -0.45 -1.35 114.58 119.13 1x1w h GLU 76 Ca 0.14 -0.18 -0.10 0.00 -1.00 0.00 0.00 59.36 58.23 1x1w h GLU 76 Cb 0.59 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.74 1x1w h GLU 76 CO 0.04 0.72 -0.25 0.00 -1.00 0.00 0.00 179.01 178.51 1x1w h ALA 77 N 1.34 1.07 -0.27 3.43 0.00 -1.16 -2.29 119.26 121.38 1x1w h ALA 77 Ca 0.13 -0.35 -0.09 0.00 0.00 0.00 0.00 54.91 54.60 1x1w h ALA 77 Cb 0.42 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 1x1w h ALA 77 CO 0.02 0.57 -0.20 -0.22 0.00 0.00 0.00 179.25 179.41 1x1w h LYS 78 N 0.45 0.61 -0.30 0.00 3.64 -0.81 -2.07 116.57 118.10 1x1w h LYS 78 Ca 0.07 -0.30 -0.01 0.00 -1.27 0.00 0.00 60.65 59.14 1x1w h LYS 78 Cb 0.68 -0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.48 1x1w h LYS 78 CO 0.05 0.89 0.15 0.00 -2.27 0.00 0.00 179.45 178.27 1x1w h ALA 79 N 0.71 1.72 0.00 5.00 0.00 -1.16 -0.44 119.26 125.09 1x1w h ALA 79 Ca 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1x1w h ALA 79 Cb 0.74 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.41 1x1w h ALA 79 CO 0.05 0.24 0.00 0.00 0.00 0.00 0.00 179.25 179.54 1x1w n ALA 80 N -2.49 2.47 0.00 0.00 0.00 -0.87 -4.86 120.51 114.75 1x1w n ALA 80 Ca 0.01 -0.15 0.00 0.00 0.00 0.00 0.00 53.44 53.30 1x1w n ALA 80 Cb 0.10 -1.40 0.00 0.00 0.00 0.00 0.00 19.45 18.15 1x1w n ALA 80 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1x1w n GLY 81 N 0.62 0.78 3.72 0.00 0.00 -0.18 -5.08 105.19 105.06 1x1w n GLY 81 Ca 0.18 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.79 1x1w n GLY 81 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1x1w s ALA 82 N -2.00 3.31 -1.19 4.61 0.00 -0.80 -4.92 121.76 120.77 1x1w s ALA 82 Ca 0.00 0.73 -0.21 0.00 0.00 0.00 0.00 51.96 52.48 1x1w s ALA 82 Cb 0.00 -3.36 0.02 0.00 0.00 0.00 0.00 23.12 19.77 1x1w s ALA 82 CO 0.00 -0.24 1.76 0.34 0.00 0.00 0.00 175.76 177.62 1x1w s ASP 83 N 0.43 6.16 -0.21 0.00 -1.08 -1.26 -4.41 116.67 116.31 1x1w s ASP 83 Ca 0.52 -1.93 0.00 0.00 -0.52 0.00 0.00 52.55 50.63 1x1w s ASP 83 Cb -0.27 -2.58 0.02 0.00 -1.46 0.00 0.00 42.92 38.64 1x1w s ASP 83 CO 0.31 -1.86 -0.15 -0.63 0.52 0.00 0.00 175.17 173.36 1x1w s ILE 84 N 6.64 2.35 -0.26 4.11 1.01 -1.26 -0.30 121.20 133.48 1x1w s ILE 84 Ca 0.58 -1.00 -0.13 0.00 0.00 0.00 0.00 60.65 60.10 1x1w s ILE 84 Cb 0.01 -2.09 -0.04 0.00 0.01 0.00 0.00 42.46 40.35 1x1w s ILE 84 CO 0.06 0.39 0.26 -0.89 0.00 0.00 0.00 174.94 174.76 1x1w s THR 85 N 1.29 5.26 -0.19 2.92 2.01 0.11 -4.97 115.64 122.07 1x1w s THR 85 Ca 0.02 0.35 -0.08 0.00 0.31 0.00 0.00 61.69 62.29 1x1w s THR 85 Cb -0.15 -3.60 -0.04 0.00 0.01 0.00 0.00 72.50 68.72 1x1w s THR 85 CO -0.09 0.23 0.08 -0.63 -0.69 0.00 0.00 174.62 173.52 1x1w s ILE 86 N 1.71 4.90 -0.20 1.82 1.01 -1.26 -0.63 121.20 128.55 1x1w s ILE 86 Ca 0.11 0.01 0.00 0.00 0.00 0.00 0.00 60.65 60.77 1x1w s ILE 86 Cb -0.15 -3.22 0.02 0.00 0.01 0.00 0.00 42.46 39.12 1x1w s ILE 86 CO 0.09 0.45 -0.16 -0.63 0.00 0.00 0.00 174.94 174.69 1x1w s ILE 87 N 0.42 2.28 -0.43 2.92 1.01 0.91 -4.97 121.20 123.34 1x1w s ILE 87 Ca 0.04 -0.97 -0.11 0.00 0.00 0.00 0.00 60.65 59.61 1x1w s ILE 87 Cb -0.12 -2.03 0.07 0.00 0.01 0.00 0.00 42.46 40.39 1x1w s ILE 87 CO 0.00 0.44 0.29 -0.76 0.00 0.00 0.00 174.94 174.91 1x1w s LEU 88 N 1.29 5.24 0.00 2.97 1.43 -1.26 -0.24 118.68 128.11 1x1w s LEU 88 Ca 0.03 -1.42 0.00 0.00 -1.03 0.00 0.00 54.13 51.71 1x1w s LEU 88 Cb -0.14 -2.04 0.00 0.00 0.03 0.00 0.00 46.19 44.04 1x1w s LEU 88 CO -0.10 -0.55 0.22 -1.54 0.23 0.00 0.00 176.35 174.60