#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wos s ASN 2 N 0.00 5.30 0.92 -3.46 0.01 -1.26 -5.02 114.94 111.43 2wos s ASN 2 Ca 0.00 2.76 -0.14 0.00 -0.71 0.00 0.00 52.86 54.76 2wos s ASN 2 Cb 0.00 -2.64 0.16 0.00 0.41 0.00 0.00 41.25 39.18 2wos s ASN 2 CO 0.00 -1.55 1.21 0.42 -1.51 0.00 0.00 177.10 175.67 2wos s THR 3 N -1.31 1.96 0.26 1.60 -4.23 -1.26 -4.81 115.64 107.86 2wos s THR 3 Ca 0.71 0.00 -0.04 0.00 -1.18 0.00 0.00 61.69 61.18 2wos s THR 3 Cb -0.40 -2.89 0.23 0.00 1.34 0.00 0.00 72.50 70.78 2wos s THR 3 CO 0.48 0.00 1.91 1.56 -0.54 0.00 0.00 174.62 178.02 2wos h GLN 4 N -1.51 1.17 -0.49 3.99 4.20 -1.99 0.13 115.11 120.60 2wos h GLN 4 Ca -0.46 -0.11 -0.12 0.00 0.06 0.00 0.00 58.65 58.02 2wos h GLN 4 Cb 1.29 -0.24 -0.02 0.00 0.30 0.00 0.00 27.48 28.81 2wos h GLN 4 CO 0.52 0.82 -0.16 0.00 -0.67 0.00 0.00 178.83 179.35 2wos h ALA 5 N 1.37 0.79 -0.38 3.87 0.00 -2.00 -0.57 119.26 122.35 2wos h ALA 5 Ca 0.31 -0.36 -0.13 0.00 0.00 0.00 0.00 54.91 54.72 2wos h ALA 5 Cb -0.03 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 2wos h ALA 5 CO -0.06 0.66 -0.29 0.93 0.00 0.00 0.00 179.25 180.49 2wos h GLU 6 N 0.83 0.86 -0.57 0.00 5.08 -1.81 -1.61 114.58 117.37 2wos h GLU 6 Ca 0.12 -0.42 -0.01 0.00 -1.00 0.00 0.00 59.36 58.05 2wos h GLU 6 Cb 0.71 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.93 2wos h GLU 6 CO 0.05 1.07 0.31 0.00 -1.00 0.00 0.00 179.01 179.44 2wos h ARG 7 N 0.66 0.78 -0.45 2.33 3.08 -0.48 -0.68 114.38 119.62 2wos h ARG 7 Ca 0.07 -0.08 -0.12 0.00 0.07 0.00 0.00 59.98 59.92 2wos h ARG 7 Cb 0.87 -0.16 -0.01 0.00 0.08 0.00 0.00 29.97 30.75 2wos h ARG 7 CO 0.08 0.58 -0.19 0.77 -1.07 0.00 0.00 179.97 180.14 2wos h SER 8 N 0.79 0.94 -0.17 7.04 0.02 -0.74 0.21 113.55 121.63 2wos h SER 8 Ca 0.20 -0.39 -0.03 0.00 -0.84 0.00 0.00 61.79 60.73 2wos h SER 8 Cb 0.02 -0.26 -0.01 0.00 0.14 0.00 0.00 62.40 62.30 2wos h SER 8 CO -0.03 1.12 -0.00 0.40 -1.14 0.00 0.00 176.83 177.18 2wos h ILE 9 N 0.75 1.25 -0.35 3.27 1.08 -0.79 -0.73 117.51 121.99 2wos h ILE 9 Ca 0.10 -0.86 0.03 0.00 -0.39 0.00 0.00 64.86 63.75 2wos h ILE 9 Cb 0.75 1.49 -0.03 0.00 -3.07 0.00 0.00 36.82 35.95 2wos h ILE 9 CO 0.06 0.26 0.15 0.40 -0.69 0.00 0.00 178.15 178.32 2wos h ILE 10 N 0.05 0.94 -0.08 -0.67 2.04 -1.07 -1.60 117.51 117.12 2wos h ILE 10 Ca 0.05 -0.11 -0.01 0.00 1.00 0.00 0.00 64.86 65.79 2wos h ILE 10 Cb 0.39 0.60 -0.01 0.00 -0.74 0.00 0.00 36.82 37.06 2wos h ILE 10 CO 0.01 0.06 0.02 1.23 0.00 0.00 0.00 178.15 179.46 2wos h GLY 11 N 0.31 0.12 1.05 5.37 0.00 -0.41 -0.59 103.07 108.92 2wos h GLY 11 Ca 0.16 -0.05 -0.05 0.00 0.00 0.00 0.00 47.33 47.39 2wos h GLY 11 CO -0.14 0.05 0.28 1.98 0.00 0.00 0.00 176.54 178.71 2wos h MET 12 N 0.11 1.16 -0.16 4.80 -1.53 -0.13 0.13 114.93 119.30 2wos h MET 12 Ca 0.03 -0.23 -0.05 0.00 -3.44 0.00 0.00 59.70 56.02 2wos h MET 12 Cb 0.06 -0.18 -0.00 0.00 -0.55 0.00 0.00 31.60 30.92 2wos h MET 12 CO -0.00 0.96 -0.07 0.82 0.14 0.00 0.00 176.91 178.76 2wos h ILE 13 N 1.12 1.31 -0.50 1.77 5.03 -1.07 -1.34 117.51 123.84 2wos h ILE 13 Ca 0.25 -1.11 -0.00 0.00 -0.12 0.00 0.00 64.86 63.88 2wos h ILE 13 Cb 0.25 1.69 -0.02 0.00 -3.03 0.00 0.00 36.82 35.71 2wos h ILE 13 CO -0.02 0.33 0.30 0.44 -0.68 0.00 0.00 178.15 178.52 2wos h ASP 14 N 0.02 0.59 -0.18 1.72 3.32 -0.93 -1.19 116.42 119.76 2wos h ASP 14 Ca 0.04 -0.03 -0.03 0.00 0.02 0.00 0.00 57.03 57.03 2wos h ASP 14 Cb 0.54 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 39.94 2wos h ASP 14 CO 0.02 0.46 -0.02 -0.03 -1.72 0.00 0.00 179.24 177.95 2wos h MET 15 N 0.68 0.33 -0.72 3.56 4.05 -0.52 -2.23 114.93 120.09 2wos h MET 15 Ca 0.18 -0.11 0.15 0.00 -0.28 0.00 0.00 59.70 59.64 2wos h MET 15 Cb -0.02 -0.03 -0.11 0.00 -0.80 0.00 0.00 31.60 30.65 2wos h MET 15 CO -0.03 0.56 0.15 0.35 0.23 0.00 0.00 176.91 178.17 2wos h PHE 16 N 0.07 0.23 0.00 1.39 3.57 -0.92 -1.43 116.94 119.85 2wos h PHE 16 Ca 0.05 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.59 2wos h PHE 16 Cb 0.43 0.01 0.00 0.00 2.79 0.00 0.00 35.95 39.18 2wos h PHE 16 CO 0.04 -0.10 0.00 0.72 -2.23 0.00 0.00 178.31 176.75 2wos n HIS 17 N -5.17 0.00 0.23 0.41 8.25 -0.48 -1.58 115.22 116.88 2wos n HIS 17 Ca 0.13 0.00 0.12 0.00 -0.26 0.00 0.00 57.72 57.71 2wos n HIS 17 Cb 0.44 -0.32 0.47 0.00 1.12 0.00 0.00 29.99 31.70 2wos n HIS 17 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 2wos h LYS 18 N 0.00 0.00 0.00 -0.41 1.57 -0.66 -3.36 116.57 113.70 2wos h LYS 18 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 2wos h LYS 18 Cb 0.25 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.56 2wos h LYS 18 CO 0.00 0.17 -0.09 0.66 -0.57 0.00 0.00 179.45 179.62 2wos n TYR 19 N -3.29 0.00 -1.88 -1.35 4.01 -0.61 -5.06 117.16 108.98 2wos n TYR 19 Ca 0.01 0.00 -0.34 0.00 -0.16 0.00 0.00 57.90 57.41 2wos n TYR 19 Cb 0.42 -0.00 0.04 0.00 -0.31 0.00 0.00 39.34 39.49 2wos n TYR 19 CO 0.00 0.00 0.00 0.95 -0.46 0.00 0.00 176.86 177.35 2wos s THR 20 N -1.13 3.05 0.24 -0.72 -4.23 -1.04 -4.57 115.64 107.23 2wos s THR 20 Ca 0.00 0.55 -0.02 0.00 -1.18 0.00 0.00 61.69 61.04 2wos s THR 20 Cb 0.01 -3.11 0.05 0.00 1.34 0.00 0.00 72.50 70.79 2wos s THR 20 CO 0.04 -0.24 0.32 0.54 -0.54 0.00 0.00 174.62 174.74 2wos n ARG 21 N -2.06 0.10 0.00 3.99 1.74 0.36 -4.92 116.66 115.87 2wos n ARG 21 Ca 0.11 -0.71 0.05 0.00 -0.77 0.00 0.00 57.85 56.54 2wos n ARG 21 Cb 0.51 -0.27 0.23 0.00 -1.02 0.00 0.00 32.46 31.91 2wos n ARG 21 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 2wos n ARG 22 N -1.64 0.00 -0.44 5.56 1.74 -1.26 -1.10 116.66 119.52 2wos n ARG 22 Ca 0.05 0.32 0.06 0.00 -0.77 0.00 0.00 57.85 57.51 2wos n ARG 22 Cb 0.17 -1.50 0.25 0.00 -1.02 0.00 0.00 32.46 30.36 2wos n ARG 22 CO 0.00 0.00 0.00 -0.40 -1.52 0.00 0.00 177.63 175.71 2wos n ASP 23 N -1.50 3.50 -1.80 0.55 5.75 -1.26 -4.90 116.55 116.89 2wos n ASP 23 Ca 0.03 -2.32 -0.16 0.00 -0.01 0.00 0.00 54.79 52.32 2wos n ASP 23 Cb 0.12 -0.49 -0.01 0.00 -1.03 0.00 0.00 41.12 39.71 2wos n ASP 23 CO 0.00 0.00 0.00 -0.67 -0.11 0.00 0.00 177.20 176.42 2wos n ASP 24 N 0.71 -4.84 -4.22 -1.12 2.03 -0.26 -5.01 116.55 103.85 2wos n ASP 24 Ca 0.18 0.02 -0.13 0.00 0.52 0.00 0.00 54.79 55.38 2wos n ASP 24 Cb 0.67 -3.94 -0.10 0.00 -0.72 0.00 0.00 41.12 37.03 2wos n ASP 24 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 2wos s LYS 25 N -4.70 0.97 -0.23 -0.67 1.02 -1.26 -4.49 119.74 110.39 2wos s LYS 25 Ca 0.00 -1.41 -0.08 0.00 0.02 0.00 0.00 55.97 54.51 2wos s LYS 25 Cb 0.00 -0.45 -0.03 0.00 -0.52 0.00 0.00 37.83 36.82 2wos s LYS 25 CO 0.00 0.04 0.08 0.42 -0.92 0.00 0.00 175.35 174.96 2wos s ILE 26 N -3.45 4.55 0.88 2.17 1.01 0.14 -0.49 121.20 126.00 2wos s ILE 26 Ca 0.15 -0.10 -0.13 0.00 0.00 0.00 0.00 60.65 60.57 2wos s ILE 26 Cb 0.04 -3.10 0.15 0.00 0.01 0.00 0.00 42.46 39.56 2wos s ILE 26 CO -0.02 0.37 1.23 1.51 0.00 0.00 0.00 174.94 178.03 2wos s ASP 27 N 1.24 3.72 0.09 3.58 1.47 -1.26 -0.18 116.67 125.33 2wos s ASP 27 Ca 0.05 0.32 -0.20 0.00 1.18 0.00 0.00 52.55 53.90 2wos s ASP 27 Cb -0.14 -0.56 -0.09 0.00 -0.34 0.00 0.00 42.92 41.78 2wos s ASP 27 CO 0.04 -2.35 1.65 0.50 0.68 0.00 0.00 175.17 175.69 2wos h LYS 28 N -1.29 0.25 -0.63 2.11 3.64 -1.99 0.17 116.57 118.83 2wos h LYS 28 Ca -0.44 -0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 58.90 2wos h LYS 28 Cb 1.27 -0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 33.01 2wos h LYS 28 CO 0.46 0.30 0.36 -1.35 -2.27 0.00 0.00 179.45 176.96 2wos h PRO 29 N 0.14 0.85 -0.15 1.90 0.11 -1.99 -1.92 132.00 130.94 2wos h PRO 29 Ca 0.06 -0.08 -0.16 0.00 0.11 0.00 0.00 66.00 65.93 2wos h PRO 29 Cb 0.13 -0.18 -0.01 0.00 0.11 0.00 0.00 31.00 31.06 2wos h PRO 29 CO -0.01 0.61 -0.59 0.77 -0.21 0.00 0.00 178.00 178.57 2wos h SER 30 N 0.86 0.54 -0.56 -2.05 0.02 -1.83 -1.90 113.55 108.64 2wos h SER 30 Ca 0.22 -0.30 -0.03 0.00 -0.84 0.00 0.00 61.79 60.84 2wos h SER 30 Cb -0.01 -0.16 -0.02 0.00 0.14 0.00 0.00 62.40 62.35 2wos h SER 30 CO -0.04 1.01 0.21 0.25 -1.14 0.00 0.00 176.83 177.12 2wos h LEU 31 N 0.36 0.78 -0.83 5.07 5.85 0.00 0.17 115.31 126.72 2wos h LEU 31 Ca -0.00 -0.18 -0.01 0.00 0.84 0.00 0.00 57.88 58.53 2wos h LEU 31 Cb 1.13 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 41.92 2wos h LEU 31 CO 0.11 0.74 0.49 -0.07 -0.34 0.00 0.00 178.44 179.37 2wos h LEU 32 N 0.76 1.00 -0.08 2.25 3.38 -1.25 -1.37 115.31 119.99 2wos h LEU 32 Ca 0.18 -0.07 -0.00 0.00 0.09 0.00 0.00 57.88 58.08 2wos h LEU 32 Cb 0.22 -0.25 -0.00 0.00 0.09 0.00 0.00 40.66 40.71 2wos h LEU 32 CO -0.01 0.77 0.05 0.74 0.09 0.00 0.00 178.44 180.08 2wos h THR 33 N 1.13 1.07 -0.45 0.22 2.02 -1.02 -0.96 112.91 114.93 2wos h THR 33 Ca 0.30 -0.18 0.09 0.00 0.77 0.00 0.00 66.41 67.38 2wos h THR 33 Cb -0.04 1.04 -0.08 0.00 -1.74 0.00 0.00 68.15 67.33 2wos h THR 33 CO -0.05 0.06 -0.06 -0.03 0.37 0.00 0.00 175.52 175.80 2wos h MET 34 N 0.06 0.05 -0.44 6.66 1.85 -0.37 0.06 114.93 122.81 2wos h MET 34 Ca 0.03 -0.00 0.01 0.00 -0.61 0.00 0.00 59.70 59.13 2wos h MET 34 Cb 0.05 -0.01 -0.02 0.00 0.43 0.00 0.00 31.60 32.05 2wos h MET 34 CO -0.01 0.03 0.28 0.52 -0.40 0.00 0.00 176.91 177.33 2wos h MET 35 N 0.05 0.55 -0.46 0.39 2.07 -0.93 -0.15 114.93 116.44 2wos h MET 35 Ca 0.22 -0.03 -0.02 0.00 -2.07 0.00 0.00 59.70 57.80 2wos h MET 35 Cb 0.33 -0.12 -0.02 0.00 -1.87 0.00 0.00 31.60 29.92 2wos h MET 35 CO -0.42 0.36 0.20 0.87 1.07 0.00 0.00 176.91 178.99 2wos h LYS 36 N 0.56 0.65 0.07 1.72 1.57 -0.66 0.14 116.57 120.61 2wos h LYS 36 Ca 0.17 -0.08 -0.27 0.00 -1.87 0.00 0.00 60.65 58.59 2wos h LYS 36 Cb -0.03 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.13 2wos h LYS 36 CO -0.05 0.52 -1.38 0.93 -0.57 0.00 0.00 179.45 178.90 2wos h GLU 37 N 0.65 0.14 0.00 3.15 5.08 -0.80 -3.31 114.58 119.49 2wos h GLU 37 Ca 0.16 -0.24 -0.12 0.00 -1.00 0.00 0.00 59.36 58.16 2wos h GLU 37 Cb 0.10 0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.42 2wos h GLU 37 CO -0.02 1.00 -1.86 0.09 -1.00 0.00 0.00 179.01 177.21 2wos n ASN 38 N -3.37 1.30 -2.49 1.42 3.02 -0.09 -4.62 115.26 110.43 2wos n ASN 38 Ca -0.11 0.00 -0.15 0.00 -0.03 0.00 0.00 54.58 54.29 2wos n ASN 38 Cb 1.01 1.37 0.02 0.00 -0.61 0.00 0.00 39.78 41.58 2wos n ASN 38 CO 0.00 0.00 0.00 0.49 -2.62 0.00 0.00 177.26 175.13 2wos n PHE 39 N -2.27 2.16 0.22 3.10 3.72 0.47 -4.90 117.46 119.97 2wos n PHE 39 Ca -0.12 -2.56 0.06 0.00 -0.05 0.00 0.00 57.45 54.77 2wos n PHE 39 Cb 0.66 -0.26 0.50 0.00 -0.94 0.00 0.00 39.48 39.45 2wos n PHE 39 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 2wos h PRO 40 N 2.58 0.00 0.03 -1.08 0.13 -1.65 -0.84 132.00 131.18 2wos h PRO 40 Ca 0.11 0.00 -0.24 0.00 -0.87 0.00 0.00 66.00 65.00 2wos h PRO 40 Cb 1.23 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.37 2wos h PRO 40 CO 0.58 0.21 -1.02 -0.91 -0.23 0.00 0.00 178.00 176.63 2wos h ASN 41 N 0.00 0.58 -0.35 1.44 2.35 -1.92 0.14 115.58 117.81 2wos h ASN 41 Ca -0.00 -0.49 0.01 0.00 -0.55 0.00 0.00 56.30 55.27 2wos h ASN 41 Cb 0.40 -0.18 -0.02 0.00 0.05 0.00 0.00 38.32 38.57 2wos h ASN 41 CO 0.03 1.30 0.23 0.15 -1.65 0.00 0.00 177.43 177.49 2wos h PHE 42 N 0.22 0.43 -0.42 1.19 3.57 -1.89 -0.73 116.94 119.31 2wos h PHE 42 Ca -0.10 0.01 -0.03 0.00 3.53 0.00 0.00 57.97 61.38 2wos h PHE 42 Cb 1.67 -0.14 -0.02 0.00 2.79 0.00 0.00 35.95 40.25 2wos h PHE 42 CO 0.07 0.26 0.13 -0.07 -2.23 0.00 0.00 178.31 176.47 2wos h LEU 43 N 0.46 0.61 -1.16 0.59 3.38 -1.03 -1.67 115.31 116.50 2wos h LEU 43 Ca 0.13 -0.21 -0.01 0.00 0.09 0.00 0.00 57.88 57.88 2wos h LEU 43 Cb -0.04 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 40.52 2wos h LEU 43 CO -0.04 0.66 0.40 -1.28 0.09 0.00 0.00 178.44 178.27 2wos h SER 44 N 0.53 0.87 -0.59 -0.43 0.87 -0.73 -0.15 113.55 113.92 2wos h SER 44 Ca 0.13 -0.06 -0.03 0.00 -1.23 0.00 0.00 61.79 60.60 2wos h SER 44 Cb 0.27 -0.22 -0.03 0.00 -0.44 0.00 0.00 62.40 61.98 2wos h SER 44 CO -0.00 0.69 0.27 0.00 -0.53 0.00 0.00 176.83 177.26 2wos h ALA 45 N 1.45 0.77 -0.51 6.23 0.00 -0.74 -0.97 119.26 125.50 2wos h ALA 45 Ca 0.25 -0.15 0.01 0.00 0.00 0.00 0.00 54.91 55.02 2wos h ALA 45 Cb 0.01 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.54 2wos h ALA 45 CO -0.04 0.35 0.33 0.00 0.00 0.00 0.00 179.25 179.89 2wos h ASP 47 N 0.68 1.05 -0.53 0.00 3.32 -0.62 -0.10 116.42 120.22 2wos h ASP 47 Ca 0.19 -0.23 0.11 0.00 0.02 0.00 0.00 57.03 57.12 2wos h ASP 47 Cb -0.07 -0.28 -0.03 0.00 0.22 0.00 0.00 39.33 39.17 2wos h ASP 47 CO -0.04 1.01 0.36 0.11 -1.72 0.00 0.00 179.24 178.96 2wos h LYS 48 N 1.05 0.22 -0.01 3.56 1.57 -1.05 -0.93 116.57 120.99 2wos h LYS 48 Ca 0.22 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.99 2wos h LYS 48 Cb 0.35 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 32.61 2wos h LYS 48 CO -0.00 0.15 0.00 1.63 -0.57 0.00 0.00 179.45 180.66 2wos n LYS 49 N -4.45 1.50 -0.91 3.15 4.76 -0.67 -4.93 118.16 116.62 2wos n LYS 49 Ca 0.09 -0.73 0.00 0.00 -2.87 0.00 0.00 58.31 54.80 2wos n LYS 49 Cb 0.44 -1.48 0.00 0.00 -1.84 0.00 0.00 35.03 32.14 2wos n LYS 49 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 2wos n GLY 50 N 1.13 0.48 3.59 0.72 0.00 -0.35 -5.07 105.19 105.69 2wos n GLY 50 Ca 0.20 -0.64 -0.34 0.00 0.00 0.00 0.00 46.02 45.24 2wos n GLY 50 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2wos s THR 51 N -2.00 4.50 -0.56 2.61 2.01 -0.14 -4.99 115.64 117.08 2wos s THR 51 Ca 0.00 -0.14 -0.13 0.00 0.31 0.00 0.00 61.69 61.73 2wos s THR 51 Cb 0.00 -3.01 0.14 0.00 0.01 0.00 0.00 72.50 69.64 2wos s THR 51 CO 0.00 0.47 0.48 0.21 -0.69 0.00 0.00 174.62 175.09 2wos s ASN 52 N 0.39 6.06 0.60 3.53 3.04 -1.26 -2.87 114.94 124.43 2wos s ASN 52 Ca 0.01 -1.99 0.38 0.00 0.04 0.00 0.00 52.86 51.29 2wos s ASN 52 Cb -0.13 -2.13 1.77 0.00 -1.54 0.00 0.00 41.25 39.22 2wos s ASN 52 CO 0.01 -0.75 2.13 0.22 -3.04 0.00 0.00 177.10 175.68 2wos h TYR 53 N 8.52 0.00 0.00 0.43 3.20 -1.92 -2.26 116.97 124.94 2wos h TYR 53 Ca -0.21 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.66 2wos h TYR 53 Cb 1.08 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.35 2wos h TYR 53 CO 0.74 0.00 -0.19 1.28 -1.64 0.00 0.00 178.16 178.36 2wos n LEU 54 N -3.10 0.30 -0.22 2.82 4.77 -1.26 -2.44 117.00 117.87 2wos n LEU 54 Ca -0.01 0.35 -0.07 0.00 -0.03 0.00 0.00 56.01 56.26 2wos n LEU 54 Cb 0.22 -0.38 0.07 0.00 -2.33 0.00 0.00 43.42 40.99 2wos n LEU 54 CO 0.25 0.00 0.91 0.00 -1.33 0.00 0.00 177.39 177.22 2wos h ALA 55 N 2.90 0.96 0.00 -1.18 0.00 -1.83 -3.35 119.26 116.75 2wos h ALA 55 Ca 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.64 2wos h ALA 55 Cb 0.55 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 18.10 2wos h ALA 55 CO 0.00 0.65 0.00 -0.40 0.00 0.00 0.00 179.25 179.50 2wos n ASP 56 N -4.21 0.56 -0.21 0.00 5.75 -1.24 -4.82 116.55 112.38 2wos n ASP 56 Ca 0.04 -0.79 0.01 0.00 -0.01 0.00 0.00 54.79 54.04 2wos n ASP 56 Cb 0.29 0.34 0.11 0.00 -1.03 0.00 0.00 41.12 40.84 2wos n ASP 56 CO 0.00 0.00 0.00 1.62 -0.11 0.00 0.00 177.20 178.71 2wos h VAL 57 N 0.06 0.73 -0.31 2.12 3.04 -1.62 0.06 116.25 120.33 2wos h VAL 57 Ca 0.00 -0.13 -0.02 0.00 -1.01 0.00 0.00 66.70 65.54 2wos h VAL 57 Cb 0.03 0.32 -0.01 0.00 -2.01 0.00 0.00 31.29 29.62 2wos h VAL 57 CO 0.00 0.07 0.13 0.15 -1.01 0.00 0.00 177.57 176.90 2wos h PHE 58 N 0.37 0.48 -0.46 3.17 3.57 -1.88 -0.74 116.94 121.45 2wos h PHE 58 Ca 0.32 -0.04 -0.04 0.00 3.53 0.00 0.00 57.97 61.74 2wos h PHE 58 Cb 0.42 -0.14 -0.02 0.00 2.79 0.00 0.00 35.95 39.00 2wos h PHE 58 CO -0.19 0.46 0.12 0.93 -2.23 0.00 0.00 178.31 177.40 2wos h GLU 59 N 0.36 0.69 -0.06 1.11 3.07 -1.75 0.10 114.58 118.11 2wos h GLU 59 Ca 0.11 -0.13 -0.12 0.00 -0.50 0.00 0.00 59.36 58.72 2wos h GLU 59 Cb 0.18 -0.11 -0.01 0.00 -0.84 0.00 0.00 28.75 27.97 2wos h GLU 59 CO -0.01 0.63 -0.51 0.87 -1.40 0.00 0.00 179.01 178.58 2wos h LYS 60 N 0.67 0.15 0.00 2.33 1.79 -0.75 -3.32 116.57 117.44 2wos h LYS 60 Ca 0.15 -0.09 0.00 0.00 -2.18 0.00 0.00 60.65 58.54 2wos h LYS 60 Cb 0.25 0.01 0.00 0.00 -1.58 0.00 0.00 32.23 30.90 2wos h LYS 60 CO -0.00 0.63 -1.54 1.63 -1.08 0.00 0.00 179.45 179.09 2wos n LYS 61 N -3.94 0.42 -2.37 3.15 4.76 -0.31 -4.57 118.16 115.31 2wos n LYS 61 Ca -0.02 -0.10 -0.42 0.00 -2.87 0.00 0.00 58.31 54.90 2wos n LYS 61 Cb 0.54 -1.54 -0.00 0.00 -1.84 0.00 0.00 35.03 32.19 2wos n LYS 61 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 2wos n ASP 62 N -2.02 4.63 0.14 4.39 2.03 0.33 -4.78 116.55 121.27 2wos n ASP 62 Ca -0.01 -2.89 -0.00 0.00 0.52 0.00 0.00 54.79 52.41 2wos n ASP 62 Cb 0.48 -1.72 0.24 0.00 -0.72 0.00 0.00 41.12 39.40 2wos n ASP 62 CO 0.00 0.00 0.00 0.50 -1.92 0.00 0.00 177.20 175.78 2wos h LYS 63 N 7.29 0.05 -0.29 -0.67 3.64 -1.86 -1.87 116.57 122.86 2wos h LYS 63 Ca 0.47 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.82 2wos h LYS 63 Cb 0.82 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.64 2wos h LYS 63 CO 1.55 0.54 0.00 0.27 -2.27 0.00 0.00 179.45 179.54 2wos n ASN 64 N -3.95 2.59 -3.78 4.20 6.94 -1.26 -4.95 115.26 115.05 2wos n ASN 64 Ca -0.02 -1.87 -0.29 0.00 -0.02 0.00 0.00 54.58 52.39 2wos n ASN 64 Cb 0.52 -0.19 0.03 0.00 -2.36 0.00 0.00 39.78 37.78 2wos n ASN 64 CO 0.00 0.00 0.00 -0.62 -1.03 0.00 0.00 177.26 175.61 2wos n GLU 65 N 0.93 -5.45 -0.16 -3.83 1.02 -0.70 -4.88 120.64 107.56 2wos n GLU 65 Ca 0.18 0.62 0.10 0.00 -0.02 0.00 0.00 57.16 58.04 2wos n GLU 65 Cb 0.47 -5.51 0.28 0.00 -0.02 0.00 0.00 31.44 26.66 2wos n GLU 65 CO 0.00 0.00 0.00 -0.40 1.18 0.00 0.00 177.13 177.91 2wos n ASP 66 N -2.77 2.61 -1.56 1.62 5.75 -1.26 -4.96 116.55 115.99 2wos n ASP 66 Ca 0.03 -1.89 -0.14 0.00 -0.01 0.00 0.00 54.79 52.78 2wos n ASP 66 Cb 0.53 -0.22 -0.01 0.00 -1.03 0.00 0.00 41.12 40.40 2wos n ASP 66 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 2wos n LYS 67 N 0.93 -1.10 -3.87 0.11 4.76 -1.26 -5.00 118.16 112.73 2wos n LYS 67 Ca 0.18 0.70 -0.10 0.00 -2.87 0.00 0.00 58.31 56.21 2wos n LYS 67 Cb 0.46 -4.96 -0.09 0.00 -1.84 0.00 0.00 35.03 28.60 2wos n LYS 67 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 2wos s LYS 68 N -4.59 0.65 -0.30 1.97 -0.14 -1.26 -4.55 119.74 111.52 2wos s LYS 68 Ca 0.00 -0.64 -0.07 0.00 -1.36 0.00 0.00 55.97 53.90 2wos s LYS 68 Cb 0.00 0.26 0.01 0.00 -1.68 0.00 0.00 37.83 36.42 2wos s LYS 68 CO 0.00 -0.18 0.09 0.42 -0.76 0.00 0.00 175.35 174.92 2wos s ILE 69 N -2.47 4.01 0.75 2.17 -1.09 0.75 -4.80 121.20 120.52 2wos s ILE 69 Ca -0.06 -0.71 -0.02 0.00 -2.23 0.00 0.00 60.65 57.63 2wos s ILE 69 Cb -0.02 -3.09 0.14 0.00 -1.58 0.00 0.00 42.46 37.92 2wos s ILE 69 CO -0.04 0.05 1.03 1.51 -1.23 0.00 0.00 174.94 176.26 2wos s ASP 70 N 1.50 4.20 0.21 3.58 1.47 -1.26 -0.69 116.67 125.69 2wos s ASP 70 Ca 0.02 -0.37 -0.08 0.00 1.18 0.00 0.00 52.55 53.30 2wos s ASP 70 Cb -0.17 0.05 0.16 0.00 -0.34 0.00 0.00 42.92 42.62 2wos s ASP 70 CO 0.03 -1.97 1.79 0.15 0.68 0.00 0.00 175.17 175.85 2wos h PHE 71 N -0.63 1.17 -0.93 2.11 3.57 -1.99 -0.40 116.94 119.84 2wos h PHE 71 Ca -0.36 -0.07 0.04 0.00 3.53 0.00 0.00 57.97 61.10 2wos h PHE 71 Cb 1.26 -0.36 -0.05 0.00 2.79 0.00 0.00 35.95 39.59 2wos h PHE 71 CO -0.30 0.87 0.61 0.66 -2.23 0.00 0.00 178.31 177.93 2wos h SER 72 N 1.14 1.01 0.38 0.41 4.64 -1.98 0.75 113.55 119.90 2wos h SER 72 Ca 0.27 -0.01 -0.17 0.00 -0.47 0.00 0.00 61.79 61.41 2wos h SER 72 Cb 0.16 -0.23 -0.01 0.00 -0.31 0.00 0.00 62.40 62.02 2wos h SER 72 CO -0.03 0.69 -0.72 -0.33 -0.87 0.00 0.00 176.83 175.57 2wos h GLU 73 N 1.16 0.29 -0.42 4.77 5.08 -1.74 -1.70 114.58 122.02 2wos h GLU 73 Ca 0.37 -0.24 -0.01 0.00 -1.00 0.00 0.00 59.36 58.48 2wos h GLU 73 Cb 0.03 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.31 2wos h GLU 73 CO -0.12 0.89 0.22 0.35 -1.00 0.00 0.00 179.01 179.35 2wos h PHE 74 N 0.19 0.59 -0.95 4.33 3.57 -0.67 -1.14 116.94 122.87 2wos h PHE 74 Ca -0.02 -0.02 0.06 0.00 3.53 0.00 0.00 57.97 61.51 2wos h PHE 74 Cb 1.28 -0.19 -0.06 0.00 2.79 0.00 0.00 35.95 39.77 2wos h PHE 74 CO 0.03 0.47 0.62 -0.07 -2.23 0.00 0.00 178.31 177.13 2wos h LEU 75 N 0.55 0.98 -1.06 0.59 3.38 -0.58 -0.53 115.31 118.63 2wos h LEU 75 Ca 0.15 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 58.07 2wos h LEU 75 Cb 0.08 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.60 2wos h LEU 75 CO -0.02 0.64 0.09 -1.28 0.09 0.00 0.00 178.44 177.96 2wos h SER 76 N 1.12 0.71 -0.10 -0.43 0.87 -0.69 0.14 113.55 115.17 2wos h SER 76 Ca 0.40 -0.13 -0.01 0.00 -1.23 0.00 0.00 61.79 60.82 2wos h SER 76 Cb 0.14 -0.19 -0.00 0.00 -0.44 0.00 0.00 62.40 61.91 2wos h SER 76 CO -0.15 0.72 0.04 0.25 -0.53 0.00 0.00 176.83 177.17 2wos h LEU 77 N 0.73 0.14 -1.44 2.23 5.85 -0.76 -0.78 115.31 121.28 2wos h LEU 77 Ca 0.16 -0.17 -0.01 0.00 0.84 0.00 0.00 57.88 58.71 2wos h LEU 77 Cb 0.31 -0.04 -0.02 0.00 0.37 0.00 0.00 40.66 41.28 2wos h LEU 77 CO 0.00 0.27 0.26 -0.07 -0.34 0.00 0.00 178.44 178.57 2wos h LEU 78 N 0.00 0.57 -1.09 2.25 3.38 -0.69 -1.47 115.31 118.25 2wos h LEU 78 Ca 0.03 -0.03 -0.04 0.00 0.09 0.00 0.00 57.88 57.93 2wos h LEU 78 Cb 0.17 -0.14 -0.03 0.00 0.09 0.00 0.00 40.66 40.75 2wos h LEU 78 CO -0.00 0.45 0.22 1.23 0.09 0.00 0.00 178.44 180.43 2wos h GLY 79 N 0.72 0.92 1.11 0.83 0.00 -0.30 0.14 103.07 106.48 2wos h GLY 79 Ca 0.17 -0.48 -0.13 0.00 0.00 0.00 0.00 47.33 46.89 2wos h GLY 79 CO -0.03 0.46 -0.17 -0.55 0.00 0.00 0.00 176.54 176.24 2wos h ASP 80 N 0.84 1.04 -0.50 0.19 3.32 -0.28 0.94 116.42 121.98 2wos h ASP 80 Ca 0.20 -0.38 -0.08 0.00 0.02 0.00 0.00 57.03 56.79 2wos h ASP 80 Cb 0.19 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.44 2wos h ASP 80 CO -0.02 1.18 0.00 0.40 -1.72 0.00 0.00 179.24 179.09 2wos h ILE 81 N 0.89 1.26 -0.42 0.35 2.04 -0.89 -1.75 117.51 118.99 2wos h ILE 81 Ca 0.12 -1.08 -0.08 0.00 1.00 0.00 0.00 64.86 64.83 2wos h ILE 81 Cb 0.75 0.97 -0.02 0.00 -0.74 0.00 0.00 36.82 37.78 2wos h ILE 81 CO 0.06 0.38 -0.05 0.00 0.00 0.00 0.00 178.15 178.54 2wos h ALA 82 N 0.93 1.12 -0.54 1.87 0.00 -0.51 -1.84 119.26 120.30 2wos h ALA 82 Ca 0.14 -0.27 -0.09 0.00 0.00 0.00 0.00 54.91 54.68 2wos h ALA 82 Cb 0.52 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.11 2wos h ALA 82 CO 0.03 0.56 -0.04 1.15 0.00 0.00 0.00 179.25 180.94 2wos h THR 83 N 0.66 1.26 -0.83 0.00 2.02 -0.57 0.13 112.91 115.58 2wos h THR 83 Ca 0.12 -1.15 -0.03 0.00 0.77 0.00 0.00 66.41 66.12 2wos h THR 83 Cb 0.49 0.89 -0.04 0.00 -1.74 0.00 0.00 68.15 67.75 2wos h THR 83 CO 0.03 0.41 0.41 -0.78 0.37 0.00 0.00 175.52 175.95 2wos h ASP 84 N 0.87 1.07 0.24 4.18 3.58 -0.78 0.98 116.42 126.56 2wos h ASP 84 Ca 0.15 -0.12 -0.15 0.00 0.42 0.00 0.00 57.03 57.33 2wos h ASP 84 Cb 0.57 -0.27 -0.01 0.00 1.72 0.00 0.00 39.33 41.33 2wos h ASP 84 CO 0.03 0.89 -0.58 1.88 -2.88 0.00 0.00 179.24 178.59 2wos h TYR 85 N 1.17 0.43 -0.31 0.28 -1.99 -0.75 0.93 116.97 116.73 2wos h TYR 85 Ca 0.29 -0.16 -0.09 0.00 2.00 0.00 0.00 58.73 60.77 2wos h TYR 85 Cb 0.10 -0.08 -0.01 0.00 2.00 0.00 0.00 36.73 38.74 2wos h TYR 85 CO 0.01 0.84 -0.14 1.25 -0.00 0.00 0.00 178.16 180.12 2wos h HIS 86 N 0.26 0.74 -0.82 4.88 2.76 -0.16 -0.61 115.15 122.20 2wos h HIS 86 Ca -0.00 -0.18 -0.03 0.00 -2.20 0.00 0.00 60.37 57.96 2wos h HIS 86 Cb 1.09 -0.17 -0.04 0.00 1.55 0.00 0.00 27.41 29.84 2wos h HIS 86 CO 0.03 0.86 0.39 0.87 -1.30 0.00 0.00 177.93 178.79 2wos h LYS 87 N 0.41 1.18 -0.79 5.26 1.57 -0.50 -1.77 116.57 121.93 2wos h LYS 87 Ca 0.07 -0.18 0.02 0.00 -1.87 0.00 0.00 60.65 58.70 2wos h LYS 87 Cb 0.66 -0.21 -0.04 0.00 0.08 0.00 0.00 32.23 32.72 2wos h LYS 87 CO 0.04 0.91 0.52 1.96 -0.57 0.00 0.00 179.45 182.32 2wos h GLN 88 N 1.17 0.99 0.00 3.15 4.20 -0.43 -0.88 115.11 123.31 2wos h GLN 88 Ca 0.28 -0.06 0.00 0.00 0.06 0.00 0.00 58.65 58.93 2wos h GLN 88 Cb 0.12 -0.22 0.00 0.00 0.30 0.00 0.00 27.48 27.68 2wos h GLN 88 CO -0.04 0.66 0.00 0.66 -0.67 0.00 0.00 178.83 179.44 2wos h SER 89 N 1.02 0.00 -0.28 1.46 4.64 -0.22 -0.29 113.55 119.89 2wos h SER 89 Ca 0.30 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.62 2wos h SER 89 Cb -0.05 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.04 2wos h SER 89 CO -0.08 0.00 0.00 1.41 -0.87 0.00 0.00 176.83 177.29 2wos n HIS 90 N -2.87 0.35 0.00 4.77 8.25 -0.46 -4.94 115.22 120.33 2wos n HIS 90 Ca -0.00 -0.18 0.00 0.00 -0.26 0.00 0.00 57.72 57.28 2wos n HIS 90 Cb 0.21 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.32 2wos n HIS 90 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2wos n GLY 91 N 1.29 0.83 3.79 -1.41 0.00 -0.12 -5.08 105.19 104.49 2wos n GLY 91 Ca 0.17 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.86 2wos n GLY 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wos s ALA 92 N -2.00 2.63 0.69 4.61 0.00 -0.47 -4.98 121.76 122.24 2wos s ALA 92 Ca 0.00 0.47 -0.14 0.00 0.00 0.00 0.00 51.96 52.29 2wos s ALA 92 Cb 0.00 -3.27 0.02 0.00 0.00 0.00 0.00 23.12 19.87 2wos s ALA 92 CO 0.00 -1.00 1.12 0.00 0.00 0.00 0.00 175.76 175.88 2wos s ALA 93 N -2.39 2.38 0.50 0.00 0.00 -1.26 -4.26 121.76 116.72 2wos s ALA 93 Ca 0.65 0.52 -0.23 0.00 0.00 0.00 0.00 51.96 52.90 2wos s ALA 93 Cb -0.18 -3.32 -0.06 0.00 0.00 0.00 0.00 23.12 19.55 2wos s ALA 93 CO 0.39 -1.46 1.35 -2.14 0.00 0.00 0.00 175.76 173.90 2wos s PRO 94 N -4.25 3.43 -1.02 0.00 0.02 -1.26 -3.41 135.00 128.50 2wos s PRO 94 Ca 0.66 2.23 -0.06 0.00 0.02 0.00 0.00 61.00 63.86 2wos s PRO 94 Cb -0.21 -2.43 0.01 0.00 0.02 0.00 0.00 34.50 31.89 2wos s PRO 94 CO 0.45 -0.96 0.89 0.00 -0.33 0.00 0.00 177.00 177.05