#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x49 s SER 2 N 0.00 4.60 -0.30 1.61 0.01 -1.26 -5.05 113.70 113.32 1x49 s SER 2 Ca 0.00 -1.92 -0.14 0.00 1.31 0.00 0.00 55.95 55.20 1x49 s SER 2 Cb 0.00 -1.53 0.17 0.00 0.21 0.00 0.00 66.02 64.87 1x49 s SER 2 CO 0.00 -0.34 0.99 -0.55 0.41 0.00 0.00 173.24 173.75 1x49 s SER 3 N 1.02 -0.57 0.00 2.44 0.15 -1.26 -5.14 113.70 110.33 1x49 s SER 3 Ca 0.06 0.65 0.00 0.00 0.70 0.00 0.00 55.95 57.37 1x49 s SER 3 Cb -0.19 1.60 0.00 0.00 -1.71 0.00 0.00 66.02 65.72 1x49 s SER 3 CO -0.09 -0.11 0.00 0.61 1.20 0.00 0.00 173.24 174.85 1x49 n GLY 4 N 5.09 0.16 3.69 9.45 0.00 -1.26 -5.02 105.19 117.31 1x49 n GLY 4 Ca -0.08 -1.86 -0.23 0.00 0.00 0.00 0.00 46.02 43.84 1x49 n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1x49 n SER 5 N 0.00 -2.99 -4.77 1.61 2.88 -1.26 -4.94 113.62 104.15 1x49 n SER 5 Ca 0.00 -0.73 -0.34 0.00 -1.33 0.00 0.00 58.87 56.47 1x49 n SER 5 Cb 0.00 -4.34 0.03 0.00 -0.75 0.00 0.00 64.21 59.15 1x49 n SER 5 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1x49 s SER 6 N -3.95 5.31 0.00 -3.46 1.04 -1.26 -4.89 113.70 106.49 1x49 s SER 6 Ca 0.25 2.05 0.00 0.00 0.48 0.00 0.00 55.95 58.73 1x49 s SER 6 Cb -0.12 -2.56 0.00 0.00 0.10 0.00 0.00 66.02 63.44 1x49 s SER 6 CO 0.79 -1.49 0.00 0.61 0.98 0.00 0.00 173.24 174.13 1x49 n GLY 7 N -0.33 -2.12 4.31 7.32 0.00 -1.26 -5.03 105.19 108.08 1x49 n GLY 7 Ca 0.11 0.74 -0.33 0.00 0.00 0.00 0.00 46.02 46.54 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 -0.26 -1.45 -3.76 1.61 1.56 -1.26 -4.88 117.12 108.68 1x49 n MET 8 Ca 0.00 0.18 -0.30 0.00 -0.27 0.00 0.00 57.70 57.31 1x49 n MET 8 Cb 0.00 -4.13 -0.10 0.00 2.15 0.00 0.00 33.22 31.13 1x49 n MET 8 CO 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 175.97 175.24 1x49 n ALA 9 N -4.42 3.63 -3.69 -5.12 0.00 -1.26 -5.04 120.51 104.61 1x49 n ALA 9 Ca -0.18 -4.59 -0.04 0.00 0.00 0.00 0.00 53.44 48.62 1x49 n ALA 9 Cb 0.62 -1.16 -0.01 0.00 0.00 0.00 0.00 19.45 18.89 1x49 n ALA 9 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 1x49 s SER 10 N -1.40 -0.22 0.15 0.00 1.04 -1.26 -5.05 113.70 106.97 1x49 s SER 10 Ca 0.28 -0.31 -0.11 0.00 0.48 0.00 0.00 55.95 56.30 1x49 s SER 10 Cb -0.02 0.46 0.01 0.00 0.10 0.00 0.00 66.02 66.57 1x49 s SER 10 CO -0.13 -0.83 1.56 -2.24 0.98 0.00 0.00 173.24 172.58 1x49 h ASP 11 N 2.00 0.98 -3.69 7.02 2.03 -2.05 -3.45 116.42 119.25 1x49 h ASP 11 Ca -0.24 -0.38 -0.02 0.00 -0.73 0.00 0.00 57.03 55.66 1x49 h ASP 11 Cb 1.23 -0.27 -0.21 0.00 -0.83 0.00 0.00 39.33 39.25 1x49 h ASP 11 CO 0.27 1.14 0.11 -0.89 -1.03 0.00 0.00 179.24 178.83 1x49 s THR 12 N -4.74 0.00 0.05 1.15 2.01 -1.26 -5.06 115.64 107.78 1x49 s THR 12 Ca -0.12 0.00 -0.20 0.00 0.31 0.00 0.00 61.69 61.69 1x49 s THR 12 Cb 0.12 -1.00 -0.14 0.00 0.01 0.00 0.00 72.50 71.49 1x49 s THR 12 CO 0.86 0.00 1.35 1.55 -0.69 0.00 0.00 174.62 177.69 1x49 h PRO 13 N 5.56 0.40 -2.41 4.92 0.13 -2.02 -3.41 132.00 135.17 1x49 h PRO 13 Ca -0.29 -0.21 -0.55 0.00 -0.87 0.00 0.00 66.00 64.08 1x49 h PRO 13 Cb 1.18 0.01 -0.37 0.00 0.13 0.00 0.00 31.00 31.94 1x49 h PRO 13 CO 0.08 0.77 -0.87 0.20 -0.23 0.00 0.00 178.00 177.95 1x49 s GLY 14 N -3.46 0.82 -0.23 1.56 0.00 -1.26 -4.81 107.32 99.93 1x49 s GLY 14 Ca -0.14 -1.93 -0.18 0.00 0.00 0.00 0.00 44.72 42.48 1x49 s GLY 14 CO 0.76 2.21 -0.01 0.33 0.00 0.00 0.00 173.10 176.39 1x49 n PHE 15 N 3.65 0.62 0.04 1.90 7.35 -1.26 -4.13 117.46 125.63 1x49 n PHE 15 Ca 0.18 0.26 -0.13 0.00 -0.76 0.00 0.00 57.45 57.00 1x49 n PHE 15 Cb 0.42 -1.06 -0.08 0.00 0.35 0.00 0.00 39.48 39.10 1x49 n PHE 15 CO 0.00 0.00 0.00 1.88 -0.76 0.00 0.00 176.76 177.88 1x49 h TYR 16 N -0.94 -0.07 -0.98 -5.13 0.05 -1.93 -2.65 116.97 105.32 1x49 h TYR 16 Ca -0.49 -0.00 0.29 0.00 0.05 0.00 0.00 58.73 58.57 1x49 h TYR 16 Cb 1.46 0.02 -0.14 0.00 1.01 0.00 0.00 36.73 39.08 1x49 h TYR 16 CO 0.02 0.18 0.51 0.52 -1.05 0.00 0.00 178.16 178.34 1x49 h MET 17 N -0.31 0.35 -0.44 4.88 2.86 -1.83 0.48 114.93 120.92 1x49 h MET 17 Ca -0.01 -0.02 -0.14 0.00 -2.06 0.00 0.00 59.70 57.47 1x49 h MET 17 Cb 0.28 -0.08 -0.01 0.00 0.06 0.00 0.00 31.60 31.85 1x49 h MET 17 CO 0.01 0.23 -0.29 -0.44 1.06 0.00 0.00 176.91 177.49 1x49 h ASP 18 N 0.36 1.00 -0.12 1.22 5.19 -1.67 -2.88 116.42 119.51 1x49 h ASP 18 Ca 0.68 -0.41 -0.02 0.00 -0.62 0.00 0.00 57.03 56.66 1x49 h ASP 18 Cb 1.47 -0.28 -0.01 0.00 0.18 0.00 0.00 39.33 40.69 1x49 h ASP 18 CO -0.59 1.20 0.03 0.11 -3.12 0.00 0.00 179.24 176.87 1x49 h LYS 19 N 0.81 0.27 0.50 3.56 1.57 0.26 -2.31 116.57 121.24 1x49 h LYS 19 Ca 0.09 -0.04 -0.02 0.00 -1.87 0.00 0.00 60.65 58.81 1x49 h LYS 19 Cb 0.87 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 33.13 1x49 h LYS 19 CO 0.08 0.28 -0.24 -0.07 -0.57 0.00 0.00 179.45 178.92 1x49 h LEU 20 N 0.27 -0.57 -1.97 2.94 3.38 -1.01 -2.66 115.31 115.70 1x49 h LEU 20 Ca 0.07 -0.05 0.22 0.00 0.09 0.00 0.00 57.88 58.21 1x49 h LEU 20 Cb 0.14 0.15 -0.03 0.00 0.09 0.00 0.00 40.66 41.01 1x49 h LEU 20 CO -0.00 -0.17 0.54 0.78 0.09 0.00 0.00 178.44 179.68 1x49 h ASN 21 N -1.09 0.03 1.16 -0.43 4.21 -1.41 0.74 115.58 118.80 1x49 h ASN 21 Ca -0.07 0.00 -0.05 0.00 1.21 0.00 0.00 56.30 57.39 1x49 h ASN 21 Cb 0.59 -0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.78 1x49 h ASN 21 CO 0.11 0.01 -0.24 0.11 -1.29 0.00 0.00 177.43 176.13 1x49 h LYS 22 N 0.03 0.00 0.00 0.81 1.57 -1.34 -3.00 116.57 114.64 1x49 h LYS 22 Ca 0.36 0.00 -0.28 0.00 -1.87 0.00 0.00 60.65 58.86 1x49 h LYS 22 Cb 1.41 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 33.67 1x49 h LYS 22 CO -0.01 0.24 -1.95 0.98 -0.57 0.00 0.00 179.45 178.14 1x49 n TYR 23 N -3.30 0.52 0.17 -1.35 4.19 0.22 -3.31 117.16 114.30 1x49 n TYR 23 Ca 0.01 0.18 0.02 0.00 3.31 0.00 0.00 57.90 61.42 1x49 n TYR 23 Cb 0.50 -1.05 0.34 0.00 0.49 0.00 0.00 39.34 39.62 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 0.03 0.01 2.98 0.11 -0.48 -0.83 114.38 116.20 1x49 h ARG 24 Ca -0.35 -0.01 -0.28 0.00 0.10 0.00 0.00 59.98 59.44 1x49 h ARG 24 Cb 1.97 -0.00 -0.04 0.00 1.11 0.00 0.00 29.97 33.00 1x49 h ARG 24 CO 0.05 0.41 -1.59 -0.56 0.10 0.00 0.00 179.97 178.37 1x49 h GLN 25 N 0.03 0.02 -0.12 0.08 3.07 -1.69 0.52 115.11 117.02 1x49 h GLN 25 Ca 0.00 -0.03 -0.09 0.00 0.09 0.00 0.00 58.65 58.62 1x49 h GLN 25 Cb 0.68 0.01 0.00 0.00 0.08 0.00 0.00 27.48 28.26 1x49 h GLN 25 CO 0.05 0.62 -0.28 0.52 0.09 0.00 0.00 178.83 179.83 1x49 h MET 26 N 0.00 0.40 0.12 0.06 2.86 -1.51 -3.33 114.93 113.53 1x49 h MET 26 Ca -0.24 -0.27 -0.33 0.00 -2.06 0.00 0.00 59.70 56.80 1x49 h MET 26 Cb 1.97 0.04 -0.01 0.00 0.06 0.00 0.00 31.60 33.66 1x49 h MET 26 CO 0.09 0.88 -1.73 0.45 1.06 0.00 0.00 176.91 177.67 1x49 h HIS 27 N -0.02 0.45 -0.10 -0.22 3.86 -1.31 -3.48 115.15 114.33 1x49 h HIS 27 Ca -0.00 -0.33 0.00 0.00 -1.16 0.00 0.00 60.37 58.88 1x49 h HIS 27 Cb 0.89 -0.02 0.00 0.00 1.06 0.00 0.00 27.41 29.34 1x49 h HIS 27 CO 0.11 1.50 0.00 0.41 0.86 0.00 0.00 177.93 180.81 1x49 n GLY 28 N 1.78 0.79 3.75 2.45 0.00 -0.36 -4.55 105.19 109.05 1x49 n GLY 28 Ca -0.22 -0.04 -0.23 0.00 0.00 0.00 0.00 46.02 45.53 1x49 n GLY 28 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1x49 s VAL 29 N -1.70 3.30 -0.35 1.61 -7.23 0.03 -5.01 120.40 111.05 1x49 s VAL 29 Ca 0.00 -1.63 -0.09 0.00 -1.81 0.00 0.00 61.98 58.45 1x49 s VAL 29 Cb 0.00 -3.04 0.03 0.00 0.56 0.00 0.00 36.38 33.93 1x49 s VAL 29 CO 0.00 -0.22 0.16 0.00 -0.31 0.00 0.00 175.10 174.73 1x49 s ALA 30 N -2.36 3.19 -0.15 1.32 0.00 -1.26 -4.67 121.76 117.83 1x49 s ALA 30 Ca 0.37 -1.69 -0.14 0.00 0.00 0.00 0.00 51.96 50.49 1x49 s ALA 30 Cb -0.04 -2.45 -0.05 0.00 0.00 0.00 0.00 23.12 20.58 1x49 s ALA 30 CO 0.23 -1.31 0.32 0.42 0.00 0.00 0.00 175.76 175.42 1x49 s ILE 31 N 1.50 5.28 -0.04 0.00 1.01 -1.25 -3.41 121.20 124.29 1x49 s ILE 31 Ca 0.01 0.62 0.03 0.00 0.00 0.00 0.00 60.65 61.31 1x49 s ILE 31 Cb -0.19 -3.66 0.00 0.00 0.01 0.00 0.00 42.46 38.62 1x49 s ILE 31 CO 0.05 0.39 -0.11 -0.89 0.00 0.00 0.00 174.94 174.38 1x49 s THR 32 N 0.41 0.98 -0.44 2.92 2.01 -0.33 -4.92 115.64 116.26 1x49 s THR 32 Ca 0.18 -0.45 -0.11 0.00 0.31 0.00 0.00 61.69 61.62 1x49 s THR 32 Cb -0.13 -0.86 0.08 0.00 0.01 0.00 0.00 72.50 71.59 1x49 s THR 32 CO 0.05 0.30 0.32 -0.31 -0.69 0.00 0.00 174.62 174.29 1x49 s TYR 33 N 0.24 3.31 -0.25 4.92 1.51 -1.26 0.13 117.35 125.95 1x49 s TYR 33 Ca -0.05 -1.37 -0.24 0.00 -1.01 0.00 0.00 57.07 54.39 1x49 s TYR 33 Cb -0.10 -3.11 -0.00 0.00 -0.11 0.00 0.00 41.96 38.63 1x49 s TYR 33 CO 0.01 -0.85 0.82 0.21 -1.11 0.00 0.00 175.55 174.63 1x49 s LYS 34 N 1.49 4.15 -0.29 -0.62 2.20 -0.13 -4.95 119.74 121.59 1x49 s LYS 34 Ca 0.04 0.89 -0.29 0.00 -0.36 0.00 0.00 55.97 56.24 1x49 s LYS 34 Cb -0.24 -3.66 0.01 0.00 -1.51 0.00 0.00 37.83 32.43 1x49 s LYS 34 CO 0.03 -0.53 1.18 -2.00 -0.36 0.00 0.00 175.35 173.67 1x49 s GLU 35 N 2.85 4.04 0.54 4.03 -6.30 -1.26 -2.99 118.70 119.60 1x49 s GLU 35 Ca 0.34 1.22 0.03 0.00 -2.50 0.00 0.00 54.97 54.07 1x49 s GLU 35 Cb -0.15 -3.79 0.04 0.00 0.00 0.00 0.00 34.13 30.23 1x49 s GLU 35 CO 0.08 -0.95 0.75 -0.51 0.02 0.00 0.00 175.26 174.65 1x49 s LEU 36 N 3.90 3.32 1.20 2.70 1.43 -0.87 -5.05 118.68 125.30 1x49 s LEU 36 Ca 0.51 -0.20 -0.17 0.00 -1.03 0.00 0.00 54.13 53.24 1x49 s LEU 36 Cb -0.15 -2.65 0.29 0.00 0.03 0.00 0.00 46.19 43.71 1x49 s LEU 36 CO 0.18 -1.14 1.04 -0.94 0.23 0.00 0.00 176.35 175.72 1x49 s SER 37 N -4.46 0.80 -0.10 2.29 1.04 -1.26 -4.48 113.70 107.53 1x49 s SER 37 Ca 0.58 1.05 -0.00 0.00 0.48 0.00 0.00 55.95 58.06 1x49 s SER 37 Cb -0.09 -1.59 -0.03 0.00 0.10 0.00 0.00 66.02 64.41 1x49 s SER 37 CO 0.38 -4.25 -0.08 -0.89 0.98 0.00 0.00 173.24 169.38 1x49 s THR 38 N -2.67 3.56 0.12 2.02 2.01 -1.26 -3.14 115.64 116.28 1x49 s THR 38 Ca 0.68 -0.51 0.04 0.00 0.31 0.00 0.00 61.69 62.21 1x49 s THR 38 Cb -0.17 -2.48 -0.04 0.00 0.01 0.00 0.00 72.50 69.82 1x49 s THR 38 CO 0.59 0.56 -0.10 -0.44 -0.69 0.00 0.00 174.62 174.54 1x49 s SER 39 N -0.28 1.58 0.00 3.53 0.01 -0.79 -4.98 113.70 112.77 1x49 s SER 39 Ca 0.04 -0.94 0.00 0.00 1.31 0.00 0.00 55.95 56.35 1x49 s SER 39 Cb -0.13 0.01 0.00 0.00 0.21 0.00 0.00 66.02 66.11 1x49 s SER 39 CO 0.03 -0.33 0.00 0.61 0.41 0.00 0.00 173.24 173.96 1x49 n GLY 40 N 0.09 0.47 3.68 3.44 0.00 -1.26 -2.22 105.19 109.39 1x49 n GLY 40 Ca -0.13 -2.20 -0.29 0.00 0.00 0.00 0.00 46.02 43.41 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 -0.59 0.44 -0.02 1.61 0.04 -1.17 -4.94 135.00 130.37 1x49 s PRO 41 Ca 0.00 0.53 -0.26 0.00 0.04 0.00 0.00 61.00 61.31 1x49 s PRO 41 Cb 0.00 -1.74 -0.20 0.00 0.04 0.00 0.00 34.50 32.60 1x49 s PRO 41 CO 0.00 -2.73 1.26 -1.00 0.04 0.00 0.00 177.00 174.57 1x49 h PRO 42 N -1.89 -0.01 0.10 0.56 0.13 -2.02 -3.31 132.00 125.55 1x49 h PRO 42 Ca -0.54 0.00 0.01 0.00 -0.87 0.00 0.00 66.00 64.59 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 0.46 -0.11 1.12 -0.23 0.00 0.00 178.00 179.82 1x49 h HIS 43 N -0.50 -0.28 -3.60 1.56 2.07 -2.05 -3.39 115.15 108.97 1x49 h HIS 43 Ca -0.00 0.00 -0.67 0.00 -2.85 0.00 0.00 60.37 56.85 1x49 h HIS 43 Cb 0.49 0.11 -0.26 0.00 2.57 0.00 0.00 27.41 30.31 1x49 h HIS 43 CO 0.09 -0.17 -0.63 -0.51 -3.07 0.00 0.00 177.93 173.64 1x49 s ASP 44 N -4.99 5.07 -0.29 3.10 1.11 -1.25 -5.08 116.67 114.34 1x49 s ASP 44 Ca -0.14 -0.69 -0.11 0.00 0.18 0.00 0.00 52.55 51.79 1x49 s ASP 44 Cb 0.07 -1.87 -0.04 0.00 1.07 0.00 0.00 42.92 42.15 1x49 s ASP 44 CO 0.66 -0.18 0.19 -0.13 1.18 0.00 0.00 175.17 176.89 1x49 s ARG 45 N 1.50 3.78 -0.36 8.23 1.81 -1.25 -3.03 118.95 129.62 1x49 s ARG 45 Ca 0.03 -0.44 -0.16 0.00 -1.72 0.00 0.00 55.73 53.45 1x49 s ARG 45 Cb -0.17 -3.66 -0.00 0.00 -0.45 0.00 0.00 34.95 30.66 1x49 s ARG 45 CO 0.02 -0.26 0.37 1.03 -0.68 0.00 0.00 175.30 175.78 1x49 s ARG 46 N 1.73 3.41 -0.08 3.54 1.81 -0.94 -4.50 118.95 123.92 1x49 s ARG 46 Ca 0.07 -0.55 -0.20 0.00 -1.72 0.00 0.00 55.73 53.33 1x49 s ARG 46 Cb -0.16 -3.85 -0.04 0.00 -0.45 0.00 0.00 34.95 30.44 1x49 s ARG 46 CO 0.10 -0.61 0.57 -0.06 -0.68 0.00 0.00 175.30 174.62 1x49 s PHE 47 N 2.01 3.57 -0.12 -0.53 0.40 -0.43 -1.88 117.98 120.99 1x49 s PHE 47 Ca 0.11 1.06 -0.09 0.00 -0.60 0.00 0.00 56.93 57.41 1x49 s PHE 47 Cb -0.17 -2.64 -0.04 0.00 0.51 0.00 0.00 43.02 40.68 1x49 s PHE 47 CO 0.12 0.18 0.18 0.99 0.70 0.00 0.00 175.22 177.39 1x49 s THR 48 N 0.51 5.42 0.19 0.64 2.01 -1.19 -1.10 115.64 122.13 1x49 s THR 48 Ca 0.30 0.30 0.01 0.00 0.31 0.00 0.00 61.69 62.61 1x49 s THR 48 Cb -0.16 -3.46 -0.05 0.00 0.01 0.00 0.00 72.50 68.84 1x49 s THR 48 CO 0.14 0.57 0.04 -0.36 -0.69 0.00 0.00 174.62 174.32 1x49 s PHE 49 N -0.68 1.25 -0.23 4.92 0.40 -0.33 -2.06 117.98 121.25 1x49 s PHE 49 Ca 0.15 -1.11 -0.21 0.00 -0.60 0.00 0.00 56.93 55.16 1x49 s PHE 49 Cb -0.12 -0.71 0.06 0.00 0.51 0.00 0.00 43.02 42.75 1x49 s PHE 49 CO 0.04 -0.30 0.62 1.14 0.70 0.00 0.00 175.22 177.42 1x49 s GLN 50 N -3.97 0.72 0.15 0.44 -2.07 -1.16 -0.13 119.66 113.64 1x49 s GLN 50 Ca 0.28 0.87 0.03 0.00 -1.82 0.00 0.00 55.36 54.72 1x49 s GLN 50 Cb 0.07 0.35 -0.04 0.00 -1.09 0.00 0.00 33.01 32.30 1x49 s GLN 50 CO 0.07 -0.09 0.22 0.08 -1.32 0.00 0.00 175.29 174.25 1x49 s VAL 51 N 0.36 5.01 -0.17 3.63 1.01 -1.26 -0.96 120.40 128.03 1x49 s VAL 51 Ca -0.00 -0.81 -0.01 0.00 0.00 0.00 0.00 61.98 61.15 1x49 s VAL 51 Cb -0.04 -3.57 0.05 0.00 0.00 0.00 0.00 36.38 32.82 1x49 s VAL 51 CO 0.00 -0.08 -0.02 -0.76 0.00 0.00 0.00 175.10 174.24 1x49 s LEU 52 N -3.14 1.43 -0.09 3.92 1.02 0.12 -2.71 118.68 119.24 1x49 s LEU 52 Ca 0.33 -0.67 0.02 0.00 0.02 0.00 0.00 54.13 53.83 1x49 s LEU 52 Cb -0.11 -0.78 -0.02 0.00 0.02 0.00 0.00 46.19 45.30 1x49 s LEU 52 CO 0.27 -0.22 -0.16 -0.63 0.02 0.00 0.00 176.35 175.63 1x49 s ILE 53 N 1.72 2.87 -1.54 -0.59 1.01 -1.15 -1.19 121.20 122.33 1x49 s ILE 53 Ca 0.00 -0.76 -0.14 0.00 0.00 0.00 0.00 60.65 59.76 1x49 s ILE 53 Cb -0.16 -2.15 0.09 0.00 0.01 0.00 0.00 42.46 40.25 1x49 s ILE 53 CO -0.07 0.55 0.91 -0.67 0.00 0.00 0.00 174.94 175.67 1x49 n ASP 54 N 3.05 -4.63 -2.29 3.58 2.03 -1.22 -0.35 116.55 116.72 1x49 n ASP 54 Ca -0.18 -0.76 -0.17 0.00 0.52 0.00 0.00 54.79 54.20 1x49 n ASP 54 Cb 0.52 -3.71 0.02 0.00 -0.72 0.00 0.00 41.12 37.24 1x49 n ASP 54 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 1x49 n GLU 55 N -4.56 -3.39 -4.55 -0.67 -0.58 -1.26 -5.01 120.64 100.62 1x49 n GLU 55 Ca 0.04 0.72 -0.32 0.00 -0.42 0.00 0.00 57.16 57.18 1x49 n GLU 55 Cb 0.52 -5.15 -0.11 0.00 -0.57 0.00 0.00 31.44 26.13 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 -5.33 2.55 -0.45 3.49 2.20 0.52 -5.09 119.74 117.63 1x49 s LYS 56 Ca 0.20 -0.70 -0.17 0.00 -0.36 0.00 0.00 55.97 54.94 1x49 s LYS 56 Cb -0.09 -2.48 0.04 0.00 -1.51 0.00 0.00 37.83 33.79 1x49 s LYS 56 CO 0.24 0.61 0.43 -1.21 -0.36 0.00 0.00 175.35 175.06 1x49 s GLU 57 N -1.22 3.04 0.45 4.03 2.02 -1.26 -2.92 118.70 122.84 1x49 s GLU 57 Ca 0.15 -1.02 -0.06 0.00 0.02 0.00 0.00 54.97 54.06 1x49 s GLU 57 Cb -0.11 -4.04 -0.04 0.00 0.10 0.00 0.00 34.13 30.03 1x49 s GLU 57 CO 0.05 -0.95 0.77 -0.06 0.02 0.00 0.00 175.26 175.09 1x49 s PHE 58 N 1.98 3.54 -0.45 1.61 0.40 -1.10 -5.00 117.98 118.95 1x49 s PHE 58 Ca 0.09 0.86 -0.28 0.00 -0.60 0.00 0.00 56.93 57.00 1x49 s PHE 58 Cb -0.20 -2.33 -0.02 0.00 0.51 0.00 0.00 43.02 40.99 1x49 s PHE 58 CO 0.10 -0.21 1.76 -1.25 0.70 0.00 0.00 175.22 176.33 1x49 s PRO 59 N -4.45 3.09 1.02 0.24 0.04 -1.26 -4.66 135.00 129.02 1x49 s PRO 59 Ca 0.48 1.03 -0.19 0.00 0.04 0.00 0.00 61.00 62.36 1x49 s PRO 59 Cb -0.10 -4.25 0.03 0.00 0.04 0.00 0.00 34.50 30.22 1x49 s PRO 59 CO 0.41 -2.16 -0.36 -0.85 0.04 0.00 0.00 177.00 174.08 1x49 n GLU 60 N 8.67 -1.23 -3.76 4.56 0.00 -1.26 -4.86 120.64 122.76 1x49 n GLU 60 Ca 0.21 -0.36 -0.11 0.00 0.00 0.00 0.00 57.16 56.90 1x49 n GLU 60 Cb 0.49 -1.40 -0.07 0.00 0.00 0.00 0.00 31.44 30.46 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 -2.11 -0.62 0.09 -1.84 0.00 0.82 -4.88 121.76 113.21 1x49 s ALA 61 Ca 0.42 -0.10 -0.08 0.00 0.00 0.00 0.00 51.96 52.20 1x49 s ALA 61 Cb -0.03 0.37 -0.06 0.00 0.00 0.00 0.00 23.12 23.41 1x49 s ALA 61 CO 0.54 -0.44 0.38 0.15 0.00 0.00 0.00 175.76 176.39 1x49 s LYS 62 N -2.84 3.71 -0.07 0.00 1.02 -1.26 -1.19 119.74 119.11 1x49 s LYS 62 Ca -0.03 0.09 -0.06 0.00 0.02 0.00 0.00 55.97 55.99 1x49 s LYS 62 Cb 0.00 -2.97 0.02 0.00 -0.52 0.00 0.00 37.83 34.36 1x49 s LYS 62 CO -0.05 0.55 0.18 0.20 -0.92 0.00 0.00 175.35 175.30 1x49 s GLY 63 N -1.90 -0.12 0.18 -3.33 0.00 -0.26 -4.78 107.32 97.11 1x49 s GLY 63 Ca 0.34 0.57 -0.25 0.00 0.00 0.00 0.00 44.72 45.38 1x49 s GLY 63 CO 0.19 0.58 1.56 -0.09 0.00 0.00 0.00 173.10 175.34 1x49 h ARG 64 N 6.17 -0.12 -5.86 2.90 2.43 -1.86 -1.13 114.38 116.91 1x49 h ARG 64 Ca -0.29 0.01 -0.59 0.00 -0.81 0.00 0.00 59.98 58.30 1x49 h ARG 64 Cb 1.19 0.03 -0.06 0.00 -0.42 0.00 0.00 29.97 30.71 1x49 h ARG 64 CO 0.40 -0.08 -0.33 0.45 -1.51 0.00 0.00 179.97 178.90 1x49 s SER 65 N -5.28 4.58 0.08 -3.80 0.15 -1.26 -4.31 113.70 103.86 1x49 s SER 65 Ca -0.14 -1.28 -0.32 0.00 0.70 0.00 0.00 55.95 54.91 1x49 s SER 65 Cb 0.14 0.40 -0.16 0.00 -1.71 0.00 0.00 66.02 64.70 1x49 s SER 65 CO 0.66 -1.07 1.62 0.50 1.20 0.00 0.00 173.24 176.16 1x49 h LYS 66 N 0.82 -0.78 0.49 5.44 1.63 -1.91 -2.18 116.57 120.08 1x49 h LYS 66 Ca -0.38 0.05 -0.02 0.00 -0.85 0.00 0.00 60.65 59.45 1x49 h LYS 66 Cb 1.30 0.18 0.00 0.00 -0.60 0.00 0.00 32.23 33.12 1x49 h LYS 66 CO 0.59 -0.52 -0.23 1.96 -3.45 0.00 0.00 179.45 177.79 1x49 h GLN 67 N -0.81 -0.63 -1.33 1.90 7.50 -1.97 -2.59 115.11 117.18 1x49 h GLN 67 Ca -0.06 0.04 0.42 0.00 0.50 0.00 0.00 58.65 59.56 1x49 h GLN 67 Cb 0.67 0.14 -0.12 0.00 0.05 0.00 0.00 27.48 28.22 1x49 h GLN 67 CO 0.05 -0.39 0.87 1.49 -1.50 0.00 0.00 178.83 179.36 1x49 h GLU 68 N -0.72 0.10 -0.62 1.46 4.57 -1.88 0.96 114.58 118.45 1x49 h GLU 68 Ca -0.07 -0.01 -0.05 0.00 -1.18 0.00 0.00 59.36 58.05 1x49 h GLU 68 Cb 0.53 -0.02 -0.03 0.00 -0.16 0.00 0.00 28.75 29.07 1x49 h GLU 68 CO 0.11 0.07 0.18 0.00 -1.18 0.00 0.00 179.01 178.18 1x49 h ALA 69 N 1.55 0.82 -0.68 2.92 0.00 -0.98 -2.59 119.26 120.31 1x49 h ALA 69 Ca 0.80 -0.22 0.03 0.00 0.00 0.00 0.00 54.91 55.52 1x49 h ALA 69 Cb 2.54 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 20.05 1x49 h ALA 69 CO -0.36 0.50 0.42 0.00 0.00 0.00 0.00 179.25 179.81 1x49 h ARG 70 N 0.90 0.79 -0.09 0.00 3.08 0.10 -1.75 114.38 117.41 1x49 h ARG 70 Ca 0.20 -0.05 -0.00 0.00 0.07 0.00 0.00 59.98 60.20 1x49 h ARG 70 Cb 0.32 -0.18 -0.00 0.00 0.08 0.00 0.00 29.97 30.18 1x49 h ARG 70 CO -0.00 0.52 0.05 -0.97 -1.07 0.00 0.00 179.97 178.50 1x49 h ASN 71 N 0.82 0.11 0.37 7.04 -0.73 -1.30 -2.61 115.58 119.28 1x49 h ASN 71 Ca 0.27 -0.04 -0.01 0.00 1.87 0.00 0.00 56.30 58.39 1x49 h ASN 71 Cb 0.03 -0.03 -0.01 0.00 0.27 0.00 0.00 38.32 38.59 1x49 h ASN 71 CO -0.11 0.12 -0.34 0.00 -0.37 0.00 0.00 177.43 176.73 1x49 h ALA 72 N 0.99 -1.04 -1.22 1.57 0.00 -1.13 -1.53 119.26 116.90 1x49 h ALA 72 Ca 0.03 -0.13 0.41 0.00 0.00 0.00 0.00 54.91 55.21 1x49 h ALA 72 Cb 0.03 0.55 -0.13 0.00 0.00 0.00 0.00 17.79 18.24 1x49 h ALA 72 CO -0.01 -1.06 0.76 0.00 0.00 0.00 0.00 179.25 178.95 1x49 h ALA 73 N -1.23 2.53 -0.21 0.00 0.00 -1.34 1.32 119.26 120.32 1x49 h ALA 73 Ca -0.05 0.14 -0.14 0.00 0.00 0.00 0.00 54.91 54.87 1x49 h ALA 73 Cb 0.60 0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.58 1x49 h ALA 73 CO -0.02 -1.16 -0.44 0.00 0.00 0.00 0.00 179.25 177.63 1x49 h ALA 74 N 1.68 0.84 -0.43 0.00 0.00 -0.99 -3.05 119.26 117.32 1x49 h ALA 74 Ca 0.80 -0.45 0.09 0.00 0.00 0.00 0.00 54.91 55.34 1x49 h ALA 74 Cb 2.33 -0.10 -0.08 0.00 0.00 0.00 0.00 17.79 19.94 1x49 h ALA 74 CO -0.48 0.65 -0.13 -0.22 0.00 0.00 0.00 179.25 179.07 1x49 h LYS 75 N 0.43 -0.04 -0.45 0.00 3.64 0.27 0.23 116.57 120.65 1x49 h LYS 75 Ca 0.03 0.00 -0.07 0.00 -1.27 0.00 0.00 60.65 59.35 1x49 h LYS 75 Cb 0.94 0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 32.75 1x49 h LYS 75 CO 0.08 -0.02 0.00 -0.07 -2.27 0.00 0.00 179.45 177.17 1x49 h LEU 76 N -0.04 0.71 0.67 5.20 3.38 -1.53 -2.01 115.31 121.70 1x49 h LEU 76 Ca 0.21 -0.16 -0.03 0.00 0.09 0.00 0.00 57.88 57.98 1x49 h LEU 76 Cb 0.35 -0.19 0.01 0.00 0.09 0.00 0.00 40.66 40.92 1x49 h LEU 76 CO -0.46 0.77 -0.32 0.00 0.09 0.00 0.00 178.44 178.52 1x49 h ALA 77 N 1.31 -1.02 -0.62 1.53 0.00 -0.99 -2.95 119.26 116.51 1x49 h ALA 77 Ca 0.14 -0.20 0.12 0.00 0.00 0.00 0.00 54.91 54.97 1x49 h ALA 77 Cb 0.43 0.35 -0.09 0.00 0.00 0.00 0.00 17.79 18.47 1x49 h ALA 77 CO 0.02 -0.96 0.10 0.28 0.00 0.00 0.00 179.25 178.69 1x49 h VAL 78 N -1.09 0.58 -0.79 0.00 2.07 -0.64 -0.56 116.25 115.82 1x49 h VAL 78 Ca -0.09 -0.07 0.19 0.00 0.82 0.00 0.00 66.70 67.54 1x49 h VAL 78 Cb 0.69 0.35 -0.13 0.00 -1.52 0.00 0.00 31.29 30.68 1x49 h VAL 78 CO 0.15 0.04 0.14 0.44 0.02 0.00 0.00 177.57 178.36 1x49 h ASP 79 N 0.22 -0.11 0.50 0.57 5.19 -1.37 -1.27 116.42 120.13 1x49 h ASP 79 Ca 0.33 0.18 -0.02 0.00 -0.62 0.00 0.00 57.03 56.89 1x49 h ASP 79 Cb 0.52 0.27 0.00 0.00 0.18 0.00 0.00 39.33 40.30 1x49 h ASP 79 CO -0.45 -0.12 -0.24 0.40 -3.12 0.00 0.00 179.24 175.71 1x49 h ILE 80 N 0.20 0.10 -0.89 0.35 2.04 -0.96 -3.30 117.51 115.04 1x49 h ILE 80 Ca 0.46 -0.52 0.13 0.00 1.00 0.00 0.00 64.86 65.93 1x49 h ILE 80 Cb 0.84 0.15 -0.14 0.00 -0.74 0.00 0.00 36.82 36.94 1x49 h ILE 80 CO -0.61 0.02 -0.37 0.18 0.00 0.00 0.00 178.15 177.37 1x49 n LEU 81 N -5.22 -0.63 -0.31 1.44 4.77 -0.60 0.11 117.00 116.55 1x49 n LEU 81 Ca -0.09 1.55 0.23 0.00 -0.03 0.00 0.00 56.01 57.67 1x49 n LEU 81 Cb 0.28 -0.33 0.43 0.00 -2.33 0.00 0.00 43.42 41.46 1x49 n LEU 81 CO 0.22 -1.38 0.88 -0.67 -1.33 0.00 0.00 177.39 175.12 1x49 n ASP 82 N -5.28 0.13 -0.00 -1.43 2.03 -0.53 0.89 116.55 112.36 1x49 n ASP 82 Ca 0.08 1.57 -0.11 0.00 0.52 0.00 0.00 54.79 56.84 1x49 n ASP 82 Cb 0.34 -0.68 -0.14 0.00 -0.72 0.00 0.00 41.12 39.92 1x49 n ASP 82 CO 0.00 0.00 0.00 0.78 -1.92 0.00 0.00 177.20 176.06 1x49 h ASN 83 N 0.00 0.10 -3.08 1.67 2.35 0.62 -3.47 115.58 113.77 1x49 h ASN 83 Ca 0.69 -0.20 -0.15 0.00 -0.55 0.00 0.00 56.30 56.08 1x49 h ASN 83 Cb 1.68 -0.03 -0.03 0.00 0.05 0.00 0.00 38.32 39.98 1x49 h ASN 83 CO -0.79 1.18 -0.17 1.21 -1.65 0.00 0.00 177.43 177.21 1x49 n GLU 84 N -3.17 -1.91 -0.79 0.81 2.13 0.26 -4.75 120.64 113.22 1x49 n GLU 84 Ca -0.18 0.40 -0.09 0.00 0.66 0.00 0.00 57.16 57.96 1x49 n GLU 84 Cb 1.04 -4.77 -0.12 0.00 0.27 0.00 0.00 31.44 27.86 1x49 n GLU 84 CO 0.00 0.00 0.00 -1.71 -0.41 0.00 0.00 177.13 175.01 1x49 n ASN 85 N -0.86 4.56 -4.63 4.31 2.85 -1.26 -4.93 115.26 115.30 1x49 n ASN 85 Ca -0.08 -2.33 -0.46 0.00 -0.11 0.00 0.00 54.58 51.60 1x49 n ASN 85 Cb 0.42 -1.18 -0.03 0.00 1.24 0.00 0.00 39.78 40.23 1x49 n ASN 85 CO 0.00 0.00 0.00 1.17 -2.11 0.00 0.00 177.26 176.32 1x49 n LYS 86 N 2.39 1.69 -1.56 1.20 3.00 -1.26 -4.85 118.16 118.75 1x49 n LYS 86 Ca 0.31 0.60 -0.43 0.00 -0.00 0.00 0.00 58.31 58.79 1x49 n LYS 86 Cb 0.73 -2.19 -0.00 0.00 0.00 0.00 0.00 35.03 33.57 1x49 n LYS 86 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.40 178.95 1x49 n VAL 87 N 1.70 2.11 -2.17 3.15 3.14 -1.26 -4.82 118.33 120.17 1x49 n VAL 87 Ca 0.13 -0.50 -0.39 0.00 -2.96 0.00 0.00 64.34 60.61 1x49 n VAL 87 Cb 0.29 -0.92 -0.03 0.00 -1.06 0.00 0.00 33.84 32.12 1x49 n VAL 87 CO 0.00 0.00 0.00 -0.62 -6.46 0.00 0.00 176.83 169.75 1x49 s ASP 88 N -0.72 5.55 0.28 6.55 -1.08 -1.26 -4.92 116.67 121.07 1x49 s ASP 88 Ca 0.61 0.20 -0.04 0.00 -0.52 0.00 0.00 52.55 52.81 1x49 s ASP 88 Cb -0.64 -2.54 -0.01 0.00 -1.46 0.00 0.00 42.92 38.27 1x49 s ASP 88 CO 0.58 -2.19 0.38 0.00 0.52 0.00 0.00 175.17 174.46 1x49 s HIS 90 N -3.62 1.31 -0.17 0.00 0.09 -1.26 -4.90 115.29 106.74 1x49 s HIS 90 Ca 0.31 1.88 -0.15 0.00 -0.00 0.00 0.00 55.06 57.10 1x49 s HIS 90 Cb 0.02 -3.49 -0.04 0.00 -0.00 0.00 0.00 32.58 29.06 1x49 s HIS 90 CO 0.16 -1.14 0.35 0.99 -0.00 0.00 0.00 174.74 175.10 1x49 s THR 91 N 15.06 5.25 1.00 1.30 2.01 -1.26 -5.06 115.64 133.94 1x49 s THR 91 Ca 0.83 0.65 -0.18 0.00 0.31 0.00 0.00 61.69 63.30 1x49 s THR 91 Cb -0.08 -3.69 -0.08 0.00 0.01 0.00 0.00 72.50 68.67 1x49 s THR 91 CO 0.12 0.33 -0.49 -0.24 -0.69 0.00 0.00 174.62 173.65 1x49 n SER 92 N 3.95 -4.03 -4.37 3.53 2.88 -1.26 -4.77 113.62 109.55 1x49 n SER 92 Ca -0.10 0.16 -0.42 0.00 -1.33 0.00 0.00 58.87 57.18 1x49 n SER 92 Cb 0.52 -0.87 0.00 0.00 -0.75 0.00 0.00 64.21 63.11 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 2.76 -2.18 3.77 0.46 0.00 -1.26 -4.90 105.19 103.84 1x49 n GLY 93 Ca 0.01 0.02 -0.34 0.00 0.00 0.00 0.00 46.02 45.71 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 -1.26 2.96 -0.15 1.61 0.04 -1.26 -5.04 135.00 131.90 1x49 s PRO 94 Ca 0.61 1.45 -0.07 0.00 0.04 0.00 0.00 61.00 63.03 1x49 s PRO 94 Cb -0.63 -1.97 -0.04 0.00 0.04 0.00 0.00 34.50 31.90 1x49 s PRO 94 CO 0.60 -1.13 0.11 -1.54 0.04 0.00 0.00 177.00 175.08 1x49 s SER 95 N -2.35 6.11 -0.45 6.66 1.04 -1.26 -5.07 113.70 118.37 1x49 s SER 95 Ca 0.69 0.31 -0.08 0.00 0.48 0.00 0.00 55.95 57.34 1x49 s SER 95 Cb -0.21 -2.00 0.11 0.00 0.10 0.00 0.00 66.02 64.01 1x49 s SER 95 CO 0.37 0.30 0.30 -0.44 0.98 0.00 0.00 173.24 174.76 1x49 s SER 96 N -0.38 5.62 0.00 7.02 0.01 -1.26 -5.14 113.70 119.56 1x49 s SER 96 Ca 0.11 -1.84 0.00 0.00 1.31 0.00 0.00 55.95 55.53 1x49 s SER 96 Cb -0.12 -1.98 0.00 0.00 0.21 0.00 0.00 66.02 64.14 1x49 s SER 96 CO 0.01 -0.64 0.42 0.61 0.41 0.00 0.00 173.24 174.06