#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x49 n SER 2 N 0.00 6.25 0.21 1.61 2.88 -1.26 -4.57 113.62 118.74 1x49 n SER 2 Ca 0.00 -2.98 -0.15 0.00 -1.33 0.00 0.00 58.87 54.41 1x49 n SER 2 Cb 0.00 -1.14 -0.08 0.00 -0.75 0.00 0.00 64.21 62.24 1x49 n SER 2 CO 0.00 0.00 0.00 0.28 -1.23 0.00 0.00 175.04 174.09 1x49 h SER 3 N 1.94 -0.52 0.00 -3.46 0.02 -2.06 -3.46 113.55 106.01 1x49 h SER 3 Ca 0.28 0.03 0.00 0.00 -0.84 0.00 0.00 61.79 61.26 1x49 h SER 3 Cb 0.92 0.15 0.00 0.00 0.14 0.00 0.00 62.40 63.62 1x49 h SER 3 CO 0.67 -0.34 0.00 0.61 -1.14 0.00 0.00 176.83 176.63 1x49 n GLY 4 N -1.34 0.77 1.23 -3.77 0.00 -1.26 -4.93 105.19 95.89 1x49 n GLY 4 Ca -0.10 0.56 0.00 0.00 0.00 0.00 0.00 46.02 46.48 1x49 n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1x49 n SER 5 N 0.00 0.75 -4.25 1.61 3.41 -1.26 -4.84 113.62 109.04 1x49 n SER 5 Ca 0.00 0.18 -0.33 0.00 -0.26 0.00 0.00 58.87 58.46 1x49 n SER 5 Cb 0.00 -0.16 0.16 0.00 -0.26 0.00 0.00 64.21 63.94 1x49 n SER 5 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1x49 n SER 6 N -3.37 -2.44 -4.22 4.04 3.41 -1.26 -2.99 113.62 106.79 1x49 n SER 6 Ca 0.00 -0.11 -0.32 0.00 -0.26 0.00 0.00 58.87 58.18 1x49 n SER 6 Cb 0.00 -0.91 -0.09 0.00 -0.26 0.00 0.00 64.21 62.95 1x49 n SER 6 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1x49 n GLY 7 N 2.18 -0.19 3.67 5.00 0.00 -1.26 -4.69 105.19 109.89 1x49 n GLY 7 Ca 0.00 0.13 -0.56 0.00 0.00 0.00 0.00 46.02 45.60 1x49 n GLY 7 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 1x49 n MET 8 N -4.14 1.20 -3.81 1.61 0.00 -1.16 -4.93 117.12 105.89 1x49 n MET 8 Ca -0.17 0.43 -0.29 0.00 -0.00 0.00 0.00 57.70 57.67 1x49 n MET 8 Cb 0.57 -2.17 -0.16 0.00 0.00 0.00 0.00 33.22 31.46 1x49 n MET 8 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1x49 s ALA 9 N 4.08 1.56 -1.25 -5.12 0.00 -1.26 -4.79 121.76 114.98 1x49 s ALA 9 Ca 1.00 -1.30 0.00 0.00 0.00 0.00 0.00 51.96 51.65 1x49 s ALA 9 Cb -1.03 -1.44 0.00 0.00 0.00 0.00 0.00 23.12 20.65 1x49 s ALA 9 CO 0.63 -1.37 0.00 0.45 0.00 0.00 0.00 175.76 175.47 1x49 n SER 10 N 4.83 -4.41 -3.53 0.00 2.88 -1.26 -0.83 113.62 111.30 1x49 n SER 10 Ca -0.07 0.15 -0.26 0.00 -1.33 0.00 0.00 58.87 57.36 1x49 n SER 10 Cb 0.44 -3.73 0.03 0.00 -0.75 0.00 0.00 64.21 60.20 1x49 n SER 10 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1x49 n ASP 11 N -1.83 -5.25 -3.79 -3.46 8.00 -1.26 -4.97 116.55 103.99 1x49 n ASP 11 Ca -0.17 -0.54 -0.13 0.00 0.71 0.00 0.00 54.79 54.67 1x49 n ASP 11 Cb 0.63 -4.21 -0.12 0.00 -0.02 0.00 0.00 41.12 37.39 1x49 n ASP 11 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 1x49 s THR 12 N -3.20 -0.01 0.01 -3.53 2.01 -0.01 -5.07 115.64 105.85 1x49 s THR 12 Ca 0.51 0.02 -0.23 0.00 0.31 0.00 0.00 61.69 62.30 1x49 s THR 12 Cb -0.25 -0.31 -0.18 0.00 0.01 0.00 0.00 72.50 71.78 1x49 s THR 12 CO 0.63 0.01 1.30 1.55 -0.69 0.00 0.00 174.62 177.43 1x49 h PRO 13 N 6.03 0.16 -2.05 4.92 0.13 -1.88 -3.37 132.00 135.94 1x49 h PRO 13 Ca -0.28 -0.09 -0.57 0.00 -0.87 0.00 0.00 66.00 64.20 1x49 h PRO 13 Cb 1.19 0.00 -0.39 0.00 0.13 0.00 0.00 31.00 31.93 1x49 h PRO 13 CO 0.38 0.60 -1.07 0.41 -0.23 0.00 0.00 178.00 178.09 1x49 n GLY 14 N 0.21 2.87 0.05 1.56 0.00 -1.26 -4.87 105.19 103.76 1x49 n GLY 14 Ca -0.07 -1.60 -0.13 0.00 0.00 0.00 0.00 46.02 44.22 1x49 n GLY 14 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 1x49 h PHE 15 N 4.18 0.01 -0.60 1.61 3.57 -1.90 -2.64 116.94 121.17 1x49 h PHE 15 Ca 0.10 -0.00 -0.03 0.00 3.53 0.00 0.00 57.97 61.56 1x49 h PHE 15 Cb 0.87 -0.00 -0.03 0.00 2.79 0.00 0.00 35.95 39.58 1x49 h PHE 15 CO 0.38 0.34 0.26 1.88 -2.23 0.00 0.00 178.31 178.93 1x49 h TYR 16 N -0.32 0.90 -0.16 0.41 0.05 -1.93 -2.08 116.97 113.84 1x49 h TYR 16 Ca 0.00 -0.06 0.05 0.00 0.05 0.00 0.00 58.73 58.77 1x49 h TYR 16 Cb 0.33 -0.27 -0.01 0.00 1.01 0.00 0.00 36.73 37.79 1x49 h TYR 16 CO 0.04 0.70 0.13 0.52 -1.05 0.00 0.00 178.16 178.50 1x49 h MET 17 N 0.83 0.00 0.03 4.88 2.86 -1.82 -0.46 114.93 121.26 1x49 h MET 17 Ca 0.20 0.00 -0.22 0.00 -2.06 0.00 0.00 59.70 57.63 1x49 h MET 17 Cb 0.17 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.81 1x49 h MET 17 CO -0.02 0.00 -1.00 -0.44 1.06 0.00 0.00 176.91 176.51 1x49 h ASP 18 N 0.00 0.17 0.18 1.22 3.32 -1.01 -3.17 116.42 117.14 1x49 h ASP 18 Ca 0.08 -0.16 -0.11 0.00 0.02 0.00 0.00 57.03 56.86 1x49 h ASP 18 Cb 0.33 -0.05 -0.01 0.00 0.22 0.00 0.00 39.33 39.82 1x49 h ASP 18 CO -0.00 1.06 -0.39 0.11 -1.72 0.00 0.00 179.24 178.29 1x49 h LYS 19 N 0.05 0.29 0.48 3.56 1.57 -0.66 -2.58 116.57 119.27 1x49 h LYS 19 Ca -0.05 -0.13 -0.02 0.00 -1.87 0.00 0.00 60.65 58.58 1x49 h LYS 19 Cb 1.70 -0.00 0.00 0.00 0.08 0.00 0.00 32.23 34.01 1x49 h LYS 19 CO 0.14 0.64 -0.23 -0.07 -0.57 0.00 0.00 179.45 179.36 1x49 h LEU 20 N 0.24 -0.55 -1.96 2.94 3.38 -1.45 -2.07 115.31 115.85 1x49 h LEU 20 Ca 0.02 0.02 0.18 0.00 0.09 0.00 0.00 57.88 58.19 1x49 h LEU 20 Cb 0.80 0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.67 1x49 h LEU 20 CO 0.06 -0.25 0.53 0.78 0.09 0.00 0.00 178.44 179.66 1x49 h ASN 21 N -0.93 0.00 1.44 -0.43 2.35 -1.62 0.83 115.58 117.22 1x49 h ASN 21 Ca -0.07 0.00 -0.07 0.00 -0.55 0.00 0.00 56.30 55.61 1x49 h ASN 21 Cb 0.49 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.85 1x49 h ASN 21 CO 0.11 0.00 -0.36 0.11 -1.65 0.00 0.00 177.43 175.64 1x49 h LYS 22 N 0.00 0.00 0.00 0.81 1.57 -1.38 -3.13 116.57 114.44 1x49 h LYS 22 Ca 0.29 0.00 -0.10 0.00 -1.87 0.00 0.00 60.65 58.97 1x49 h LYS 22 Cb 1.36 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.65 1x49 h LYS 22 CO -0.00 0.36 -1.65 0.98 -0.57 0.00 0.00 179.45 178.56 1x49 n TYR 23 N -3.25 0.51 0.12 -1.35 4.19 0.25 -3.59 117.16 114.05 1x49 n TYR 23 Ca 0.02 0.16 -0.03 0.00 3.31 0.00 0.00 57.90 61.36 1x49 n TYR 23 Cb 0.63 -0.85 0.16 0.00 0.49 0.00 0.00 39.34 39.77 1x49 n TYR 23 CO 0.00 0.00 0.00 0.07 0.91 0.00 0.00 176.86 177.84 1x49 h ARG 24 N 0.00 0.10 0.10 2.98 0.11 -0.50 -2.53 114.38 114.64 1x49 h ARG 24 Ca -0.12 -0.07 -0.14 0.00 0.10 0.00 0.00 59.98 59.74 1x49 h ARG 24 Cb 1.34 0.01 0.01 0.00 1.11 0.00 0.00 29.97 32.45 1x49 h ARG 24 CO 0.02 0.67 -0.64 1.96 0.10 0.00 0.00 179.97 182.08 1x49 h GLN 25 N 0.08 0.21 -0.61 0.08 4.20 -1.70 0.30 115.11 117.66 1x49 h GLN 25 Ca -0.01 -0.36 0.05 0.00 0.06 0.00 0.00 58.65 58.40 1x49 h GLN 25 Cb 1.08 0.13 -0.05 0.00 0.30 0.00 0.00 27.48 28.95 1x49 h GLN 25 CO 0.08 1.17 0.33 0.00 -0.67 0.00 0.00 178.83 179.74 1x49 h MET 26 N -0.55 0.60 0.09 1.46 -0.00 -1.61 -3.11 114.93 111.80 1x49 h MET 26 Ca -0.12 -0.04 -0.21 0.00 -0.00 0.00 0.00 59.70 59.34 1x49 h MET 26 Cb 1.47 -0.13 -0.00 0.00 -0.00 0.00 0.00 31.60 32.93 1x49 h MET 26 CO 0.10 0.39 -1.03 0.45 -0.00 0.00 0.00 176.91 176.82 1x49 h HIS 27 N 0.61 0.34 0.00 -0.10 3.86 -1.58 -3.49 115.15 114.79 1x49 h HIS 27 Ca 0.27 -0.25 0.00 0.00 -1.16 0.00 0.00 60.37 59.23 1x49 h HIS 27 Cb 0.17 -0.01 0.00 0.00 1.06 0.00 0.00 27.41 28.62 1x49 h HIS 27 CO -0.09 1.40 0.00 0.41 0.86 0.00 0.00 177.93 180.51 1x49 n GLY 28 N 1.66 1.50 2.92 2.45 0.00 0.86 -5.09 105.19 109.50 1x49 n GLY 28 Ca -0.21 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.66 1x49 n GLY 28 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 1x49 n VAL 29 N -0.39 0.00 -4.02 1.61 0.24 -0.14 -5.01 118.33 110.62 1x49 n VAL 29 Ca 0.00 -1.36 -0.31 0.00 -2.04 0.00 0.00 64.34 60.63 1x49 n VAL 29 Cb 0.00 -0.76 -0.15 0.00 -1.47 0.00 0.00 33.84 31.45 1x49 n VAL 29 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1x49 s ALA 30 N -2.70 2.29 -0.19 2.33 0.00 -1.26 -4.77 121.76 117.46 1x49 s ALA 30 Ca 0.47 -1.55 -0.13 0.00 0.00 0.00 0.00 51.96 50.75 1x49 s ALA 30 Cb -0.03 -1.49 -0.05 0.00 0.00 0.00 0.00 23.12 21.55 1x49 s ALA 30 CO 0.30 -1.13 0.26 0.42 0.00 0.00 0.00 175.76 175.61 1x49 s ILE 31 N 1.24 5.32 -0.05 0.00 1.01 -1.25 -3.01 121.20 124.45 1x49 s ILE 31 Ca -0.07 0.45 0.03 0.00 0.00 0.00 0.00 60.65 61.06 1x49 s ILE 31 Cb -0.19 -3.60 0.01 0.00 0.01 0.00 0.00 42.46 38.69 1x49 s ILE 31 CO -0.06 0.37 -0.13 -0.89 0.00 0.00 0.00 174.94 174.23 1x49 s THR 32 N 0.70 1.13 -0.44 2.92 2.01 0.13 -4.91 115.64 117.17 1x49 s THR 32 Ca 0.14 -0.51 -0.11 0.00 0.31 0.00 0.00 61.69 61.52 1x49 s THR 32 Cb -0.13 -1.01 0.09 0.00 0.01 0.00 0.00 72.50 71.45 1x49 s THR 32 CO 0.03 0.35 0.31 -0.31 -0.69 0.00 0.00 174.62 174.31 1x49 s TYR 33 N 0.42 3.33 0.44 4.92 1.51 -1.26 0.21 117.35 126.92 1x49 s TYR 33 Ca -0.10 -1.47 -0.15 0.00 -1.01 0.00 0.00 57.07 54.34 1x49 s TYR 33 Cb -0.13 -3.14 -0.08 0.00 -0.11 0.00 0.00 41.96 38.50 1x49 s TYR 33 CO 0.03 -0.87 0.87 0.21 -1.11 0.00 0.00 175.55 174.67 1x49 s LYS 34 N 1.46 3.94 -0.39 -0.62 2.20 -0.75 -4.95 119.74 120.62 1x49 s LYS 34 Ca 0.04 0.78 -0.09 0.00 -0.36 0.00 0.00 55.97 56.34 1x49 s LYS 34 Cb -0.24 -2.27 0.06 0.00 -1.51 0.00 0.00 37.83 33.87 1x49 s LYS 34 CO 0.02 -0.10 0.21 -2.00 -0.36 0.00 0.00 175.35 173.13 1x49 s GLU 35 N -3.71 2.64 0.57 4.03 2.12 -1.26 -3.23 118.70 119.86 1x49 s GLU 35 Ca 0.56 -1.32 -0.04 0.00 0.36 0.00 0.00 54.97 54.53 1x49 s GLU 35 Cb -0.10 -3.69 0.02 0.00 0.26 0.00 0.00 34.13 30.62 1x49 s GLU 35 CO 0.27 -0.83 0.85 -0.51 -0.54 0.00 0.00 175.26 174.49 1x49 s LEU 36 N 1.44 3.27 0.00 2.70 1.43 -0.78 -5.06 118.68 121.68 1x49 s LEU 36 Ca 0.02 0.51 -0.15 0.00 -1.03 0.00 0.00 54.13 53.48 1x49 s LEU 36 Cb -0.21 -3.33 0.23 0.00 0.03 0.00 0.00 46.19 42.91 1x49 s LEU 36 CO 0.03 -1.06 0.52 -1.54 0.23 0.00 0.00 176.35 174.53 1x49 n SER 37 N -2.49 -3.29 -4.22 2.29 3.41 -1.26 -4.33 113.62 103.72 1x49 n SER 37 Ca 0.05 -0.53 -0.32 0.00 -0.26 0.00 0.00 58.87 57.81 1x49 n SER 37 Cb 0.58 -0.62 -0.17 0.00 -0.26 0.00 0.00 64.21 63.75 1x49 n SER 37 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 1x49 s THR 38 N -1.67 2.18 0.29 6.66 2.01 -1.26 -2.99 115.64 120.85 1x49 s THR 38 Ca 0.40 -0.96 0.11 0.00 0.31 0.00 0.00 61.69 61.55 1x49 s THR 38 Cb -0.07 -1.86 -0.05 0.00 0.01 0.00 0.00 72.50 70.53 1x49 s THR 38 CO 0.34 0.55 -0.16 -0.44 -0.69 0.00 0.00 174.62 174.22 1x49 s SER 39 N 0.50 3.73 0.00 3.53 0.01 -0.87 -4.94 113.70 115.66 1x49 s SER 39 Ca -0.14 -1.01 0.00 0.00 1.31 0.00 0.00 55.95 56.11 1x49 s SER 39 Cb -0.17 -0.37 0.00 0.00 0.21 0.00 0.00 66.02 65.69 1x49 s SER 39 CO 0.05 -0.00 0.00 0.61 0.41 0.00 0.00 173.24 174.31 1x49 n GLY 40 N -0.68 0.59 3.68 3.44 0.00 -1.26 -2.42 105.19 108.53 1x49 n GLY 40 Ca -0.05 -2.25 -0.29 0.00 0.00 0.00 0.00 46.02 43.43 1x49 n GLY 40 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x49 s PRO 41 N -0.64 0.43 -0.00 1.61 0.04 -1.18 -4.94 135.00 130.32 1x49 s PRO 41 Ca 0.00 0.53 -0.24 0.00 0.04 0.00 0.00 61.00 61.33 1x49 s PRO 41 Cb 0.00 -1.74 -0.18 0.00 0.04 0.00 0.00 34.50 32.62 1x49 s PRO 41 CO 0.00 -2.73 1.29 -1.00 0.04 0.00 0.00 177.00 174.60 1x49 h PRO 42 N -1.90 0.12 0.15 0.56 0.13 -2.02 -3.31 132.00 125.74 1x49 h PRO 42 Ca -0.54 -0.06 0.00 0.00 -0.87 0.00 0.00 66.00 64.52 1x49 h PRO 42 Cb 1.33 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.45 1x49 h PRO 42 CO 0.57 0.57 -0.12 1.12 -0.23 0.00 0.00 178.00 179.92 1x49 h HIS 43 N -0.32 -0.31 -3.59 1.56 2.07 -2.04 -3.39 115.15 109.12 1x49 h HIS 43 Ca 0.01 -0.00 -0.67 0.00 -2.85 0.00 0.00 60.37 56.85 1x49 h HIS 43 Cb 0.55 0.12 -0.27 0.00 2.57 0.00 0.00 27.41 30.38 1x49 h HIS 43 CO 0.09 -0.19 -0.64 0.34 -3.07 0.00 0.00 177.93 174.47 1x49 s ASP 44 N -4.95 5.01 -0.21 3.10 2.15 -1.24 -5.09 116.67 115.44 1x49 s ASP 44 Ca -0.15 -0.69 -0.09 0.00 0.43 0.00 0.00 52.55 52.05 1x49 s ASP 44 Cb 0.06 -1.85 -0.05 0.00 -0.30 0.00 0.00 42.92 40.78 1x49 s ASP 44 CO 0.65 -0.17 0.12 -0.13 -0.17 0.00 0.00 175.17 175.47 1x49 s ARG 45 N 1.48 4.08 -0.22 4.34 1.81 -1.25 -3.08 118.95 126.11 1x49 s ARG 45 Ca 0.03 -0.27 -0.06 0.00 -1.72 0.00 0.00 55.73 53.70 1x49 s ARG 45 Cb -0.17 -3.41 -0.02 0.00 -0.45 0.00 0.00 34.95 30.90 1x49 s ARG 45 CO 0.02 0.20 0.02 1.03 -0.68 0.00 0.00 175.30 175.88 1x49 s ARG 46 N 0.64 3.58 0.01 3.54 1.81 -1.02 -4.83 118.95 122.68 1x49 s ARG 46 Ca 0.07 -0.52 -0.21 0.00 -1.72 0.00 0.00 55.73 53.34 1x49 s ARG 46 Cb -0.12 -3.16 -0.05 0.00 -0.45 0.00 0.00 34.95 31.16 1x49 s ARG 46 CO 0.01 -0.11 0.62 -0.06 -0.68 0.00 0.00 175.30 175.08 1x49 s PHE 47 N 1.33 3.70 -0.16 -0.53 0.08 -1.15 -2.06 117.98 119.19 1x49 s PHE 47 Ca 0.04 1.24 -0.06 0.00 0.12 0.00 0.00 56.93 58.28 1x49 s PHE 47 Cb -0.15 -2.63 -0.04 0.00 -0.57 0.00 0.00 43.02 39.64 1x49 s PHE 47 CO 0.01 0.36 0.02 0.99 -0.10 0.00 0.00 175.22 176.50 1x49 s THR 48 N -0.23 4.45 0.19 0.64 2.01 -1.16 -1.46 115.64 120.08 1x49 s THR 48 Ca 0.32 -0.16 0.03 0.00 0.31 0.00 0.00 61.69 62.19 1x49 s THR 48 Cb -0.19 -2.97 -0.05 0.00 0.01 0.00 0.00 72.50 69.30 1x49 s THR 48 CO 0.18 0.49 -0.02 -0.36 -0.69 0.00 0.00 174.62 174.22 1x49 s PHE 49 N 0.21 1.37 0.15 4.92 0.40 -0.32 -1.87 117.98 122.83 1x49 s PHE 49 Ca 0.02 -0.92 -0.14 0.00 -0.60 0.00 0.00 56.93 55.29 1x49 s PHE 49 Cb -0.13 -0.77 0.02 0.00 0.51 0.00 0.00 43.02 42.65 1x49 s PHE 49 CO 0.01 -0.07 0.39 1.14 0.70 0.00 0.00 175.22 177.39 1x49 s GLN 50 N -3.85 1.15 0.17 0.44 -2.07 -1.20 -0.54 119.66 113.75 1x49 s GLN 50 Ca 0.24 -0.88 0.11 0.00 -1.82 0.00 0.00 55.36 53.01 1x49 s GLN 50 Cb 0.05 0.45 -0.04 0.00 -1.09 0.00 0.00 33.01 32.38 1x49 s GLN 50 CO 0.05 -0.45 -0.25 0.08 -1.32 0.00 0.00 175.29 173.41 1x49 s VAL 51 N -3.86 2.27 -0.13 3.63 1.01 -1.26 -1.82 120.40 120.23 1x49 s VAL 51 Ca 0.08 -1.91 -0.01 0.00 0.00 0.00 0.00 61.98 60.13 1x49 s VAL 51 Cb 0.02 -2.04 0.04 0.00 0.00 0.00 0.00 36.38 34.39 1x49 s VAL 51 CO -0.07 -0.05 -0.04 -0.76 0.00 0.00 0.00 175.10 174.18 1x49 s LEU 52 N -2.43 1.22 -0.11 3.92 1.02 0.13 -2.52 118.68 119.92 1x49 s LEU 52 Ca 0.18 -0.45 0.03 0.00 0.02 0.00 0.00 54.13 53.91 1x49 s LEU 52 Cb -0.09 -0.76 0.00 0.00 0.02 0.00 0.00 46.19 45.37 1x49 s LEU 52 CO 0.08 -0.18 -0.23 -0.63 0.02 0.00 0.00 176.35 175.41 1x49 s ILE 53 N 1.75 2.10 -1.43 -0.59 1.01 -1.13 -0.70 121.20 122.22 1x49 s ILE 53 Ca 0.03 -0.99 -0.10 0.00 0.00 0.00 0.00 60.65 59.59 1x49 s ILE 53 Cb -0.14 -1.82 0.04 0.00 0.01 0.00 0.00 42.46 40.56 1x49 s ILE 53 CO -0.07 0.55 1.02 -0.67 0.00 0.00 0.00 174.94 175.77 1x49 n ASP 54 N 3.69 -4.70 -1.68 3.58 -0.08 -1.16 -0.82 116.55 115.38 1x49 n ASP 54 Ca -0.19 -0.69 -0.16 0.00 -1.51 0.00 0.00 54.79 52.23 1x49 n ASP 54 Cb 0.53 -4.38 -0.02 0.00 2.34 0.00 0.00 41.12 39.59 1x49 n ASP 54 CO 0.00 0.00 0.00 -0.62 0.12 0.00 0.00 177.20 176.70 1x49 n GLU 55 N -4.71 -1.23 -4.14 -0.67 -0.58 -1.26 -4.99 120.64 103.05 1x49 n GLU 55 Ca -0.03 0.84 -0.34 0.00 -0.42 0.00 0.00 57.16 57.21 1x49 n GLU 55 Cb 0.57 -5.17 -0.07 0.00 -0.57 0.00 0.00 31.44 26.19 1x49 n GLU 55 CO 0.00 0.00 0.00 0.21 -0.48 0.00 0.00 177.13 176.86 1x49 s LYS 56 N -4.47 3.06 -0.37 3.49 2.20 -0.00 -5.09 119.74 118.57 1x49 s LYS 56 Ca 0.00 -0.45 -0.12 0.00 -0.36 0.00 0.00 55.97 55.03 1x49 s LYS 56 Cb 0.00 -2.86 0.01 0.00 -1.51 0.00 0.00 37.83 33.47 1x49 s LYS 56 CO 0.00 0.66 0.23 -1.21 -0.36 0.00 0.00 175.35 174.68 1x49 s GLU 57 N -1.53 3.13 0.38 4.03 2.02 -1.26 -2.83 118.70 122.64 1x49 s GLU 57 Ca 0.20 -0.88 -0.04 0.00 0.02 0.00 0.00 54.97 54.27 1x49 s GLU 57 Cb -0.12 -3.80 -0.04 0.00 0.10 0.00 0.00 34.13 30.27 1x49 s GLU 57 CO 0.11 -0.60 0.64 -0.06 0.02 0.00 0.00 175.26 175.37 1x49 s PHE 58 N 1.65 3.51 -0.48 1.61 0.40 -1.05 -5.01 117.98 118.61 1x49 s PHE 58 Ca 0.04 0.65 -0.27 0.00 -0.60 0.00 0.00 56.93 56.75 1x49 s PHE 58 Cb -0.18 -2.14 -0.02 0.00 0.51 0.00 0.00 43.02 41.20 1x49 s PHE 58 CO 0.09 -0.01 1.78 -1.25 0.70 0.00 0.00 175.22 176.53 1x49 s PRO 59 N -4.16 3.00 1.03 0.24 0.04 -1.26 -4.63 135.00 129.25 1x49 s PRO 59 Ca 0.44 0.95 -0.17 0.00 0.04 0.00 0.00 61.00 62.26 1x49 s PRO 59 Cb -0.10 -4.28 0.08 0.00 0.04 0.00 0.00 34.50 30.24 1x49 s PRO 59 CO 0.36 -2.27 -0.14 -0.85 0.04 0.00 0.00 177.00 174.14 1x49 n GLU 60 N 8.78 -1.55 -3.59 4.56 0.00 -1.26 -4.89 120.64 122.70 1x49 n GLU 60 Ca 0.21 -0.45 -0.11 0.00 0.00 0.00 0.00 57.16 56.80 1x49 n GLU 60 Cb 0.50 -1.46 -0.04 0.00 0.00 0.00 0.00 31.44 30.43 1x49 n GLU 60 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1x49 s ALA 61 N -2.12 -1.13 0.17 -1.84 0.00 0.30 -4.92 121.76 112.22 1x49 s ALA 61 Ca 0.42 0.19 -0.02 0.00 0.00 0.00 0.00 51.96 52.56 1x49 s ALA 61 Cb -0.05 0.65 -0.05 0.00 0.00 0.00 0.00 23.12 23.67 1x49 s ALA 61 CO 0.50 -0.63 0.36 0.15 0.00 0.00 0.00 175.76 176.15 1x49 s LYS 62 N -3.45 3.53 -0.14 0.00 1.02 -1.26 -1.18 119.74 118.27 1x49 s LYS 62 Ca 0.00 -0.29 -0.11 0.00 0.02 0.00 0.00 55.97 55.59 1x49 s LYS 62 Cb 0.01 -2.87 0.04 0.00 -0.52 0.00 0.00 37.83 34.49 1x49 s LYS 62 CO -0.10 0.44 0.35 0.20 -0.92 0.00 0.00 175.35 175.33 1x49 s GLY 63 N -2.90 -0.27 0.21 -3.33 0.00 -0.53 -4.71 107.32 95.79 1x49 s GLY 63 Ca 0.39 1.08 -0.21 0.00 0.00 0.00 0.00 44.72 45.97 1x49 s GLY 63 CO 0.28 1.02 1.54 0.54 0.00 0.00 0.00 173.10 176.47 1x49 n ARG 64 N 3.20 -0.29 -4.42 2.90 5.12 -1.26 -2.92 116.66 118.99 1x49 n ARG 64 Ca -0.16 1.52 -0.25 0.00 -1.93 0.00 0.00 57.85 57.04 1x49 n ARG 64 Cb 0.57 -2.25 -0.09 0.00 -1.16 0.00 0.00 32.46 29.53 1x49 n ARG 64 CO 0.00 0.00 0.00 -1.54 -1.93 0.00 0.00 177.63 174.16 1x49 s SER 65 N -5.40 3.96 0.25 0.55 1.04 -1.26 -4.57 113.70 108.27 1x49 s SER 65 Ca -0.13 -1.02 -0.06 0.00 0.48 0.00 0.00 55.95 55.22 1x49 s SER 65 Cb 0.17 -0.46 0.47 0.00 0.10 0.00 0.00 66.02 66.30 1x49 s SER 65 CO 0.68 -0.14 1.63 0.50 0.98 0.00 0.00 173.24 176.89 1x49 h LYS 66 N 1.98 0.09 -0.32 4.02 1.63 -1.92 0.16 116.57 122.21 1x49 h LYS 66 Ca -0.42 -0.01 -0.08 0.00 -0.85 0.00 0.00 60.65 59.30 1x49 h LYS 66 Cb 1.25 -0.02 -0.01 0.00 -0.60 0.00 0.00 32.23 32.85 1x49 h LYS 66 CO 0.66 0.06 -0.10 1.96 -3.45 0.00 0.00 179.45 178.58 1x49 h GLN 67 N 0.10 0.64 -0.56 1.90 1.08 -1.96 -2.91 115.11 113.40 1x49 h GLN 67 Ca 0.43 -0.25 0.07 0.00 -1.45 0.00 0.00 58.65 57.45 1x49 h GLN 67 Cb 0.77 -0.03 -0.03 0.00 -0.05 0.00 0.00 27.48 28.14 1x49 h GLN 67 CO -0.69 0.83 0.38 1.49 -0.95 0.00 0.00 178.83 179.88 1x49 h GLU 68 N 0.41 0.45 0.21 1.46 4.57 -1.21 -2.43 114.58 118.04 1x49 h GLU 68 Ca 0.08 -0.03 -0.01 0.00 -1.18 0.00 0.00 59.36 58.22 1x49 h GLU 68 Cb 0.61 -0.10 0.00 0.00 -0.16 0.00 0.00 28.75 29.10 1x49 h GLU 68 CO 0.04 0.30 -0.10 0.00 -1.18 0.00 0.00 179.01 178.06 1x49 h ALA 69 N 1.70 -0.28 -0.66 2.92 0.00 -0.63 -2.42 119.26 119.90 1x49 h ALA 69 Ca 0.25 -0.17 0.13 0.00 0.00 0.00 0.00 54.91 55.13 1x49 h ALA 69 Cb 0.39 0.11 -0.10 0.00 0.00 0.00 0.00 17.79 18.19 1x49 h ALA 69 CO -0.07 -0.51 0.14 0.00 0.00 0.00 0.00 179.25 178.81 1x49 h ARG 70 N -0.58 0.25 -0.16 0.00 3.08 -1.28 -0.42 114.38 115.28 1x49 h ARG 70 Ca -0.03 -0.02 0.01 0.00 0.07 0.00 0.00 59.98 60.02 1x49 h ARG 70 Cb 0.42 -0.06 -0.02 0.00 0.08 0.00 0.00 29.97 30.40 1x49 h ARG 70 CO 0.05 0.17 0.05 -0.97 -1.07 0.00 0.00 179.97 178.20 1x49 h ASN 71 N 0.26 0.06 0.63 7.04 -1.24 -1.43 -2.69 115.58 118.21 1x49 h ASN 71 Ca 0.36 0.02 -0.02 0.00 0.71 0.00 0.00 56.30 57.36 1x49 h ASN 71 Cb 0.57 0.01 -0.01 0.00 0.73 0.00 0.00 38.32 39.61 1x49 h ASN 71 CO -0.45 0.06 -0.47 0.00 -1.29 0.00 0.00 177.43 175.28 1x49 h ALA 72 N 1.10 -1.13 -0.97 1.57 0.00 -0.73 -2.41 119.26 116.68 1x49 h ALA 72 Ca 0.07 -0.21 0.31 0.00 0.00 0.00 0.00 54.91 55.07 1x49 h ALA 72 Cb 0.04 0.62 -0.17 0.00 0.00 0.00 0.00 17.79 18.27 1x49 h ALA 72 CO -0.07 -1.16 0.23 0.00 0.00 0.00 0.00 179.25 178.25 1x49 h ALA 73 N -0.89 1.49 -0.53 0.00 0.00 -1.06 1.24 119.26 119.51 1x49 h ALA 73 Ca -0.08 0.29 -0.04 0.00 0.00 0.00 0.00 54.91 55.08 1x49 h ALA 73 Cb 0.88 0.45 -0.03 0.00 0.00 0.00 0.00 17.79 19.10 1x49 h ALA 73 CO 0.03 -0.66 0.16 0.00 0.00 0.00 0.00 179.25 178.78 1x49 h ALA 74 N 1.94 1.28 -0.67 0.00 0.00 -1.12 -2.80 119.26 117.89 1x49 h ALA 74 Ca 0.66 -0.18 0.14 0.00 0.00 0.00 0.00 54.91 55.53 1x49 h ALA 74 Cb 1.50 -0.22 -0.10 0.00 0.00 0.00 0.00 17.79 18.97 1x49 h ALA 74 CO -0.82 0.51 0.12 -0.22 0.00 0.00 0.00 179.25 178.85 1x49 h LYS 75 N 0.78 0.23 -0.51 0.00 3.64 0.20 0.36 116.57 121.26 1x49 h LYS 75 Ca 0.18 -0.01 -0.12 0.00 -1.27 0.00 0.00 60.65 59.42 1x49 h LYS 75 Cb 0.24 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 31.99 1x49 h LYS 75 CO -0.01 0.15 -0.15 -0.07 -2.27 0.00 0.00 179.45 177.10 1x49 h LEU 76 N 0.23 1.00 0.49 5.20 3.38 -1.40 -2.46 115.31 121.75 1x49 h LEU 76 Ca 0.37 -0.35 -0.02 0.00 0.09 0.00 0.00 57.88 57.97 1x49 h LEU 76 Cb 0.60 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 41.08 1x49 h LEU 76 CO -0.49 1.13 -0.23 0.00 0.09 0.00 0.00 178.44 178.94 1x49 h ALA 77 N 0.94 -0.93 -0.88 1.53 0.00 -0.88 -2.78 119.26 116.26 1x49 h ALA 77 Ca 0.13 -0.14 0.23 0.00 0.00 0.00 0.00 54.91 55.13 1x49 h ALA 77 Cb 0.71 0.25 -0.14 0.00 0.00 0.00 0.00 17.79 18.62 1x49 h ALA 77 CO 0.05 -0.88 0.28 0.28 0.00 0.00 0.00 179.25 178.98 1x49 h VAL 78 N -0.81 0.35 -0.69 0.00 2.07 -0.47 0.66 116.25 117.36 1x49 h VAL 78 Ca -0.07 -0.09 0.08 0.00 0.82 0.00 0.00 66.70 67.45 1x49 h VAL 78 Cb 0.50 0.08 -0.04 0.00 -1.52 0.00 0.00 31.29 30.31 1x49 h VAL 78 CO 0.11 0.05 0.46 -0.78 0.02 0.00 0.00 177.57 177.42 1x49 h ASP 79 N 0.25 0.56 0.08 0.57 1.82 -1.43 -2.25 116.42 116.03 1x49 h ASP 79 Ca 0.56 0.01 -0.00 0.00 -0.39 0.00 0.00 57.03 57.20 1x49 h ASP 79 Cb 1.11 -0.11 0.00 0.00 0.68 0.00 0.00 39.33 41.02 1x49 h ASP 79 CO -0.62 0.35 -0.04 0.40 -1.61 0.00 0.00 179.24 177.72 1x49 h ILE 80 N 0.63 1.14 -0.58 2.25 2.04 0.56 -3.34 117.51 120.20 1x49 h ILE 80 Ca 0.31 -1.41 0.09 0.00 1.00 0.00 0.00 64.86 64.85 1x49 h ILE 80 Cb 0.39 1.96 -0.11 0.00 -0.74 0.00 0.00 36.82 38.32 1x49 h ILE 80 CO -0.10 0.31 -0.39 -0.07 0.00 0.00 0.00 178.15 177.90 1x49 h LEU 81 N -0.82 -1.36 -1.67 1.44 3.38 -0.91 0.67 115.31 116.04 1x49 h LEU 81 Ca -0.01 0.24 0.47 0.00 0.09 0.00 0.00 57.88 58.67 1x49 h LEU 81 Cb 0.60 0.64 -0.07 0.00 0.09 0.00 0.00 40.66 41.92 1x49 h LEU 81 CO 0.02 -0.32 1.34 -0.78 0.09 0.00 0.00 178.44 178.78 1x49 h ASP 82 N -0.20 0.00 0.00 -0.43 3.58 -1.53 0.96 116.42 118.80 1x49 h ASP 82 Ca 0.20 0.00 -0.32 0.00 0.42 0.00 0.00 57.03 57.33 1x49 h ASP 82 Cb 0.56 0.00 -0.06 0.00 1.72 0.00 0.00 39.33 41.55 1x49 h ASP 82 CO -0.69 0.00 -2.21 0.59 -2.88 0.00 0.00 179.24 174.06 1x49 n ASN 83 N -3.70 0.88 -2.06 2.28 3.02 0.19 -4.98 115.26 110.89 1x49 n ASN 83 Ca 0.37 -0.02 -0.11 0.00 -0.03 0.00 0.00 54.58 54.79 1x49 n ASN 83 Cb 1.83 0.77 -0.02 0.00 -0.61 0.00 0.00 39.78 41.75 1x49 n ASN 83 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1x49 n GLU 84 N -2.71 -1.96 -3.91 3.52 -0.58 0.33 -4.89 120.64 110.44 1x49 n GLU 84 Ca -0.30 0.55 -0.30 0.00 -0.42 0.00 0.00 57.16 56.69 1x49 n GLU 84 Cb 1.05 -5.01 -0.14 0.00 -0.57 0.00 0.00 31.44 26.77 1x49 n GLU 84 CO 0.00 0.00 0.00 -0.80 -0.48 0.00 0.00 177.13 175.85 1x49 s ASN 85 N -1.98 4.30 0.47 1.62 0.02 -1.26 -5.06 114.94 113.05 1x49 s ASN 85 Ca 0.00 -2.62 -0.22 0.00 -1.02 0.00 0.00 52.86 48.99 1x49 s ASN 85 Cb 0.00 -1.48 -0.07 0.00 0.02 0.00 0.00 41.25 39.72 1x49 s ASN 85 CO 0.00 -0.29 1.16 -0.75 0.02 0.00 0.00 177.10 177.24 1x49 s LYS 86 N 0.27 3.71 0.05 -0.60 2.47 -1.26 -4.89 119.74 119.49 1x49 s LYS 86 Ca 0.15 1.75 -0.29 0.00 -1.56 0.00 0.00 55.97 56.02 1x49 s LYS 86 Cb -0.23 -2.35 -0.15 0.00 -1.46 0.00 0.00 37.83 33.63 1x49 s LYS 86 CO -0.04 -0.59 0.73 1.33 0.16 0.00 0.00 175.35 176.94 1x49 n VAL 87 N -0.59 0.49 -0.58 4.02 0.24 -1.26 -4.86 118.33 115.79 1x49 n VAL 87 Ca 0.08 -0.12 -0.30 0.00 -2.04 0.00 0.00 64.34 61.96 1x49 n VAL 87 Cb 0.48 0.00 0.21 0.00 -1.47 0.00 0.00 33.84 33.06 1x49 n VAL 87 CO 0.00 0.00 0.00 -0.90 -2.14 0.00 0.00 176.83 173.79 1x49 n ASP 88 N 1.33 -0.69 -4.93 -1.34 5.75 -1.26 -5.01 116.55 110.40 1x49 n ASP 88 Ca 0.16 0.15 -0.25 0.00 -0.01 0.00 0.00 54.79 54.83 1x49 n ASP 88 Cb 0.11 -1.37 0.00 0.00 -1.03 0.00 0.00 41.12 38.83 1x49 n ASP 88 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1x49 s HIS 90 N -2.63 2.28 0.21 0.00 -3.43 -1.26 -5.16 115.29 105.29 1x49 s HIS 90 Ca 0.47 -0.78 0.09 0.00 -0.80 0.00 0.00 55.06 54.04 1x49 s HIS 90 Cb -0.10 -1.71 -0.05 0.00 -1.43 0.00 0.00 32.58 29.30 1x49 s HIS 90 CO 0.41 0.36 -0.17 0.95 -2.00 0.00 0.00 174.74 174.29 1x49 s THR 91 N -2.79 1.99 -0.20 -5.38 -4.23 -1.26 -5.07 115.64 98.71 1x49 s THR 91 Ca 0.25 -2.18 -0.17 0.00 -1.18 0.00 0.00 61.69 58.40 1x49 s THR 91 Cb 0.07 -2.07 -0.20 0.00 1.34 0.00 0.00 72.50 71.65 1x49 s THR 91 CO 0.13 -0.45 0.18 -0.24 -0.54 0.00 0.00 174.62 173.70 1x49 n SER 92 N -0.24 1.93 -0.00 3.99 2.88 -1.26 -5.09 113.62 115.83 1x49 n SER 92 Ca -0.09 0.36 0.00 0.00 -1.33 0.00 0.00 58.87 57.81 1x49 n SER 92 Cb 0.59 -0.92 0.00 0.00 -0.75 0.00 0.00 64.21 63.13 1x49 n SER 92 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x49 n GLY 93 N 1.54 -1.47 3.62 0.46 0.00 -1.26 -4.92 105.19 103.16 1x49 n GLY 93 Ca -0.35 -1.30 -0.30 0.00 0.00 0.00 0.00 46.02 44.07 1x49 n GLY 93 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x49 s PRO 94 N 0.00 -0.70 0.17 1.61 0.04 -1.26 -4.91 135.00 129.94 1x49 s PRO 94 Ca 0.00 0.13 -0.25 0.00 0.04 0.00 0.00 61.00 60.92 1x49 s PRO 94 Cb 0.00 -1.64 0.02 0.00 0.04 0.00 0.00 34.50 32.92 1x49 s PRO 94 CO 0.00 -3.40 1.41 -1.13 0.04 0.00 0.00 177.00 173.92 1x49 n SER 95 N -4.58 -0.86 -4.33 6.66 3.41 -1.26 -4.64 113.62 108.03 1x49 n SER 95 Ca 0.10 1.62 -0.17 0.00 -0.26 0.00 0.00 58.87 60.16 1x49 n SER 95 Cb 0.59 -0.26 -0.10 0.00 -0.26 0.00 0.00 64.21 64.18 1x49 n SER 95 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1x49 s SER 96 N -5.42 1.62 0.00 4.04 0.01 -1.26 -5.21 113.70 107.48 1x49 s SER 96 Ca -0.11 -1.27 0.00 0.00 1.31 0.00 0.00 55.95 55.87 1x49 s SER 96 Cb 0.13 0.06 0.00 0.00 0.21 0.00 0.00 66.02 66.41 1x49 s SER 96 CO 0.59 -0.59 0.00 0.61 0.41 0.00 0.00 173.24 174.26