#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 4.47 -0.48 1.61 0.15 -1.26 -5.10 113.70 113.09 1x49 s SER 2 Ca 0.00 -0.58 0.03 0.00 0.70 0.00 0.00 55.95 56.10 1x49 s SER 2 Cb 0.00 -0.82 0.13 0.00 -1.71 0.00 0.00 66.02 63.62 1x49 s SER 2 CO 0.00 0.05 0.25 -0.44 1.20 0.00 0.00 173.24 174.30 1x49 s SER 3 N -3.25 4.02 -0.30 5.45 0.01 -1.26 -5.02 113.70 113.35 1x49 s SER 3 Ca 0.28 -2.83 -0.16 0.00 1.31 0.00 0.00 55.95 54.55 1x49 s SER 3 Cb -0.08 -1.37 0.17 0.00 0.21 0.00 0.00 66.02 64.96 1x49 s SER 3 CO 0.18 -0.25 1.17 -0.83 0.41 0.00 0.00 173.24 173.92 1x49 s GLY 4 N 0.01 -0.23 0.05 3.44 0.00 -1.26 -5.18 107.32 104.16 1x49 s GLY 4 Ca 0.17 2.96 0.01 0.00 0.00 0.00 0.00 44.72 47.86 1x49 s GLY 4 CO 0.00 3.96 -0.05 -0.45 0.00 0.00 0.00 173.10 176.56 1x49 s SER 5 N 2.98 0.70 0.67 1.64 0.15 -1.26 -5.16 113.70 113.42 1x49 s SER 5 Ca -0.03 -0.71 -0.07 0.00 0.70 0.00 0.00 55.95 55.83 1x49 s SER 5 Cb -0.08 0.09 0.04 0.00 -1.71 0.00 0.00 66.02 64.36 1x49 s SER 5 CO -0.10 -0.35 1.00 -0.94 1.20 0.00 0.00 173.24 174.05 1x49 s SER 6 N -2.10 5.15 -1.08 5.45 1.04 -1.26 -4.48 113.70 116.43 1x49 s SER 6 Ca -0.04 0.66 -0.03 0.00 0.48 0.00 0.00 55.95 57.02 1x49 s SER 6 Cb -0.04 -1.44 -0.04 0.00 0.10 0.00 0.00 66.02 64.60 1x49 s SER 6 CO -0.03 -1.40 0.92 0.61 0.98 0.00 0.00 173.24 174.32 1x49 n GLY 7 N -2.84 -0.77 3.62 7.32 0.00 -1.26 -4.86 105.19 106.40 1x49 n GLY 7 Ca 0.07 0.35 -0.45 0.00 0.00 0.00 0.00 46.02 45.99 1x49 n GLY 7 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 173.32 174.47 1x49 n MET 8 N -3.54 2.17 -2.35 1.61 -0.00 -1.26 -4.96 117.12 108.79 1x49 n MET 8 Ca -0.16 0.71 -0.24 0.00 -0.00 0.00 0.00 57.70 58.01 1x49 n MET 8 Cb 0.64 -2.96 0.06 0.00 -0.00 0.00 0.00 33.22 30.96 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 6.20 3.40 0.04 3.17 0.00 -1.26 -5.06 121.76 128.26 1x49 s ALA 9 Ca 0.97 -1.06 -0.26 0.00 0.00 0.00 0.00 51.96 51.61 1x49 s ALA 9 Cb -0.50 -2.43 -0.05 0.00 0.00 0.00 0.00 23.12 20.14 1x49 s ALA 9 CO 0.42 -1.12 0.81 -1.12 0.00 0.00 0.00 175.76 174.75 1x49 s SER 10 N -4.49 7.25 -0.48 0.00 0.01 -1.26 -5.03 113.70 109.70 1x49 s SER 10 Ca 0.59 1.50 0.03 0.00 1.31 0.00 0.00 55.95 59.38 1x49 s SER 10 Cb -0.11 -2.49 0.14 0.00 0.21 0.00 0.00 66.02 63.77 1x49 s SER 10 CO 0.43 -0.03 0.27 -1.81 0.41 0.00 0.00 173.24 172.51 1x49 s ASP 11 N 0.11 3.80 0.29 2.44 1.11 -1.26 -5.10 116.67 118.05 1x49 s ASP 11 Ca 0.41 -2.85 -0.30 0.00 0.18 0.00 0.00 52.55 49.99 1x49 s ASP 11 Cb -0.21 -1.20 -0.11 0.00 1.07 0.00 0.00 42.92 42.48 1x49 s ASP 11 CO 0.24 -0.24 1.47 -0.89 1.18 0.00 0.00 175.17 176.93 1x49 s THR 12 N 0.02 2.42 -1.97 -1.27 2.01 -1.26 -4.87 115.64 110.72 1x49 s THR 12 Ca 0.19 0.37 0.16 0.00 0.31 0.00 0.00 61.69 62.72 1x49 s THR 12 Cb -0.21 -3.24 0.44 0.00 0.01 0.00 0.00 72.50 69.49 1x49 s THR 12 CO -0.02 0.07 1.35 -0.81 -0.69 0.00 0.00 174.62 174.51 1x49 n PRO 13 N 1.82 0.48 0.00 4.92 -0.04 -1.26 -4.40 135.00 136.51 1x49 n PRO 13 Ca 0.05 0.01 0.00 0.00 -0.04 0.00 0.00 63.50 63.52 1x49 n PRO 13 Cb 0.40 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.36 1x49 n PRO 13 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1x49 n GLY 14 N -0.02 -1.72 0.03 0.55 0.00 -1.26 -5.06 105.19 97.71 1x49 n GLY 14 Ca 0.11 0.86 -0.02 0.00 0.00 0.00 0.00 46.02 46.98 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 0.00 0.00 -0.15 1.61 3.57 -1.98 -3.32 116.94 116.67 1x49 h PHE 15 Ca 0.00 0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.49 1x49 h PHE 15 Cb 0.00 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 38.73 1x49 h PHE 15 CO 0.00 0.00 0.05 1.88 -2.23 0.00 0.00 178.31 178.01 1x49 h TYR 16 N -0.53 0.24 -1.03 0.41 0.05 -1.96 -2.53 116.97 111.63 1x49 h TYR 16 Ca 0.00 -0.02 0.29 0.00 0.05 0.00 0.00 58.73 59.04 1x49 h TYR 16 Cb 0.20 -0.07 -0.06 0.00 1.01 0.00 0.00 36.73 37.81 1x49 h TYR 16 CO -0.09 0.34 0.72 0.52 -1.05 0.00 0.00 178.16 178.61 1x49 h MET 17 N 0.07 0.12 0.01 4.88 2.86 -1.85 0.61 114.93 121.64 1x49 h MET 17 Ca 0.05 -0.01 -0.20 0.00 -2.06 0.00 0.00 59.70 57.49 1x49 h MET 17 Cb 0.21 -0.03 -0.02 0.00 0.06 0.00 0.00 31.60 31.83 1x49 h MET 17 CO -0.00 0.08 -0.91 -0.44 1.06 0.00 0.00 176.91 176.69 1x49 h ASP 18 N 0.12 0.10 0.35 1.22 5.19 -1.56 -3.17 116.42 118.67 1x49 h ASP 18 Ca 0.51 -0.09 -0.12 0.00 -0.62 0.00 0.00 57.03 56.71 1x49 h ASP 18 Cb 1.81 -0.03 -0.01 0.00 0.18 0.00 0.00 39.33 41.28 1x49 h ASP 18 CO -0.09 0.96 -0.51 0.11 -3.12 0.00 0.00 179.24 176.59 1x49 h LYS 19 N 0.03 0.19 0.37 3.56 1.57 0.50 -2.76 116.57 120.03 1x49 h LYS 19 Ca -0.03 -0.11 -0.02 0.00 -1.87 0.00 0.00 60.65 58.63 1x49 h LYS 19 Cb 1.59 0.01 0.00 0.00 0.08 0.00 0.00 32.23 33.91 1x49 h LYS 19 CO 0.13 0.66 -0.18 -0.07 -0.57 0.00 0.00 179.45 179.42 1x49 h LEU 20 N 0.15 -0.42 -0.05 2.94 3.38 -1.30 -2.99 115.31 117.02 1x49 h LEU 20 Ca 0.00 -0.14 0.04 0.00 0.09 0.00 0.00 57.88 57.87 1x49 h LEU 20 Cb 0.96 0.11 -0.05 0.00 0.09 0.00 0.00 40.66 41.76 1x49 h LEU 20 CO 0.08 -0.04 -0.29 0.78 0.09 0.00 0.00 178.44 179.05 1x49 h ASN 21 N -0.85 -0.89 -0.17 -0.43 4.21 -1.59 0.33 115.58 116.20 1x49 h ASN 21 Ca -0.05 0.12 0.05 0.00 1.21 0.00 0.00 56.30 57.63 1x49 h ASN 21 Cb 0.54 0.37 -0.01 0.00 -1.12 0.00 0.00 38.32 38.10 1x49 h ASN 21 CO 0.08 -0.35 0.51 0.11 -1.29 0.00 0.00 177.43 176.49 1x49 h LYS 22 N -0.41 0.00 0.05 0.81 1.57 -1.56 0.27 116.57 117.30 1x49 h LYS 22 Ca 0.08 0.00 -0.36 0.00 -1.87 0.00 0.00 60.65 58.50 1x49 h LYS 22 Cb 0.52 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.79 1x49 h LYS 22 CO -0.28 0.00 -2.14 0.98 -0.57 0.00 0.00 179.45 177.43 1x49 n TYR 23 N -3.06 0.66 -0.17 -1.35 4.19 0.43 -3.50 117.16 114.36 1x49 n TYR 23 Ca 0.02 0.17 -0.10 0.00 3.31 0.00 0.00 57.90 61.30 1x49 n TYR 23 Cb 0.60 -1.10 -0.00 0.00 0.49 0.00 0.00 39.34 39.33 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 0.03 0.91 0.00 2.98 0.11 0.28 0.20 114.38 118.88 1x49 h ARG 24 Ca -0.46 -0.33 -0.01 0.00 0.10 0.00 0.00 59.98 59.28 1x49 h ARG 24 Cb 2.03 -0.06 -0.00 0.00 1.11 0.00 0.00 29.97 33.04 1x49 h ARG 24 CO 0.03 0.98 -0.02 -0.56 0.10 0.00 0.00 179.97 180.49 1x49 h GLN 25 N 0.76 0.00 0.00 0.08 3.07 -1.05 0.14 115.11 118.11 1x49 h GLN 25 Ca 0.13 0.00 -0.08 0.00 0.09 0.00 0.00 58.65 58.79 1x49 h GLN 25 Cb 0.62 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 28.17 1x49 h GLN 25 CO 0.04 0.02 -0.58 1.98 0.09 0.00 0.00 178.83 180.39 1x49 h MET 26 N 0.00 0.00 -0.21 0.06 4.05 -1.52 -3.39 114.93 113.91 1x49 h MET 26 Ca -0.00 0.00 -0.18 0.00 -0.28 0.00 0.00 59.70 59.24 1x49 h MET 26 Cb 0.78 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.58 1x49 h MET 26 CO 0.00 0.51 -0.58 0.45 0.23 0.00 0.00 176.91 177.52 1x49 h HIS 27 N -1.00 1.00 0.00 1.39 3.86 -0.70 -3.48 115.15 116.22 1x49 h HIS 27 Ca -0.12 -0.39 0.00 0.00 -1.16 0.00 0.00 60.37 58.70 1x49 h HIS 27 Cb 0.77 -0.17 0.00 0.00 1.06 0.00 0.00 27.41 29.06 1x49 h HIS 27 CO 0.01 1.20 0.00 0.41 0.86 0.00 0.00 177.93 180.42 1x49 n GLY 28 N 0.51 0.76 3.56 2.45 0.00 0.41 -5.07 105.19 107.81 1x49 n GLY 28 Ca -0.06 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.71 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 -1.35 3.02 -0.40 1.61 -7.23 -0.72 -5.04 120.40 110.29 1x49 s VAL 29 Ca 0.00 -2.00 -0.14 0.00 -1.81 0.00 0.00 61.98 58.03 1x49 s VAL 29 Cb 0.00 -2.56 0.01 0.00 0.56 0.00 0.00 36.38 34.39 1x49 s VAL 29 CO 0.00 -0.29 0.28 0.00 -0.31 0.00 0.00 175.10 174.78 1x49 s ALA 30 N -2.16 3.46 -0.19 1.32 0.00 -1.26 -4.67 121.76 118.26 1x49 s ALA 30 Ca 0.28 -1.67 -0.11 0.00 0.00 0.00 0.00 51.96 50.47 1x49 s ALA 30 Cb -0.07 -2.82 -0.05 0.00 0.00 0.00 0.00 23.12 20.18 1x49 s ALA 30 CO 0.16 -1.37 0.16 0.42 0.00 0.00 0.00 175.76 175.13 1x49 s ILE 31 N 1.67 5.40 -0.06 0.00 1.01 -1.25 -3.16 121.20 124.80 1x49 s ILE 31 Ca 0.05 0.26 0.02 0.00 0.00 0.00 0.00 60.65 60.97 1x49 s ILE 31 Cb -0.19 -3.50 0.02 0.00 0.01 0.00 0.00 42.46 38.80 1x49 s ILE 31 CO 0.10 0.44 -0.10 -0.89 0.00 0.00 0.00 174.94 174.49 1x49 s THR 32 N 0.29 0.95 -0.55 2.92 2.01 0.22 -4.92 115.64 116.55 1x49 s THR 32 Ca 0.10 -0.36 -0.20 0.00 0.31 0.00 0.00 61.69 61.53 1x49 s THR 32 Cb -0.11 -0.89 0.07 0.00 0.01 0.00 0.00 72.50 71.57 1x49 s THR 32 CO -0.01 0.32 0.73 -0.31 -0.69 0.00 0.00 174.62 174.66 1x49 s TYR 33 N 0.77 2.95 0.20 4.92 1.51 -1.26 0.25 117.35 126.70 1x49 s TYR 33 Ca -0.13 -0.54 -0.30 0.00 -1.01 0.00 0.00 57.07 55.09 1x49 s TYR 33 Cb -0.15 -3.81 -0.08 0.00 -0.11 0.00 0.00 41.96 37.80 1x49 s TYR 33 CO 0.02 -1.21 1.12 0.21 -1.11 0.00 0.00 175.55 174.58 1x49 s LYS 34 N 3.03 4.58 -0.53 -0.62 2.47 0.36 -4.95 119.74 124.07 1x49 s LYS 34 Ca 0.18 1.78 -0.16 0.00 -1.56 0.00 0.00 55.97 56.20 1x49 s LYS 34 Cb -0.19 -3.25 0.12 0.00 -1.46 0.00 0.00 37.83 33.05 1x49 s LYS 34 CO 0.12 0.07 0.51 -2.00 0.16 0.00 0.00 175.35 174.21 1x49 s GLU 35 N -0.60 3.00 0.59 4.03 2.12 -1.26 -3.11 118.70 123.47 1x49 s GLU 35 Ca 0.49 -1.59 -0.08 0.00 0.36 0.00 0.00 54.97 54.15 1x49 s GLU 35 Cb -0.31 -4.27 -0.01 0.00 0.26 0.00 0.00 34.13 29.80 1x49 s GLU 35 CO 0.37 -1.31 0.94 -0.51 -0.54 0.00 0.00 175.26 174.21 1x49 s LEU 36 N 1.76 3.27 0.00 2.70 1.43 -1.10 -5.07 118.68 121.68 1x49 s LEU 36 Ca 0.04 1.02 -0.16 0.00 -1.03 0.00 0.00 54.13 54.00 1x49 s LEU 36 Cb -0.28 -3.93 0.24 0.00 0.03 0.00 0.00 46.19 42.25 1x49 s LEU 36 CO 0.04 -0.94 0.77 -1.20 0.23 0.00 0.00 176.35 175.25 1x49 n SER 37 N -2.62 -2.35 -4.85 2.29 7.64 -1.26 -4.43 113.62 108.04 1x49 n SER 37 Ca 0.04 -0.90 -0.37 0.00 1.01 0.00 0.00 58.87 58.65 1x49 n SER 37 Cb 0.56 -0.75 -0.06 0.00 -1.01 0.00 0.00 64.21 62.95 1x49 n SER 37 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 1x49 s THR 38 N -2.29 5.28 -0.05 0.44 2.01 -1.26 -3.35 115.64 116.41 1x49 s THR 38 Ca 0.52 0.52 0.00 0.00 0.31 0.00 0.00 61.69 63.04 1x49 s THR 38 Cb -0.06 -3.55 0.02 0.00 0.01 0.00 0.00 72.50 68.92 1x49 s THR 38 CO 0.41 0.59 -0.02 -0.44 -0.69 0.00 0.00 174.62 174.47 1x49 s SER 39 N -1.01 1.16 0.00 3.53 0.01 -0.74 -4.99 113.70 111.66 1x49 s SER 39 Ca 0.19 -0.11 0.00 0.00 1.31 0.00 0.00 55.95 57.34 1x49 s SER 39 Cb -0.14 -0.44 0.00 0.00 0.21 0.00 0.00 66.02 65.65 1x49 s SER 39 CO 0.08 -0.11 0.00 0.61 0.41 0.00 0.00 173.24 174.23 1x49 n GLY 40 N 4.47 -0.18 3.67 3.44 0.00 -1.26 -3.31 105.19 112.02 1x49 n GLY 40 Ca -0.18 -1.60 -0.29 0.00 0.00 0.00 0.00 46.02 43.95 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 -1.94 0.31 0.12 1.61 0.04 -1.12 -4.94 135.00 129.07 1x49 s PRO 41 Ca 0.00 0.48 -0.13 0.00 0.04 0.00 0.00 61.00 61.39 1x49 s PRO 41 Cb 0.00 -1.73 -0.07 0.00 0.04 0.00 0.00 34.50 32.75 1x49 s PRO 41 CO 0.00 -2.81 1.44 -1.00 0.04 0.00 0.00 177.00 174.68 1x49 h PRO 42 N -1.95 0.80 0.26 0.56 0.13 -2.02 -3.31 132.00 126.48 1x49 h PRO 42 Ca -0.55 -0.42 -0.01 0.00 -0.87 0.00 0.00 66.00 64.15 1x49 h PRO 42 Cb 1.33 0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.48 1x49 h PRO 42 CO 0.58 1.05 -0.13 1.12 -0.23 0.00 0.00 178.00 180.39 1x49 h HIS 43 N 0.58 -0.33 -3.59 1.56 2.07 -2.06 -3.41 115.15 109.97 1x49 h HIS 43 Ca 0.05 -0.01 -0.67 0.00 -2.85 0.00 0.00 60.37 56.89 1x49 h HIS 43 Cb 0.90 0.11 -0.27 0.00 2.57 0.00 0.00 27.41 30.72 1x49 h HIS 43 CO 0.07 0.01 -0.64 -0.51 -3.07 0.00 0.00 177.93 173.79 1x49 s ASP 44 N -5.15 5.02 -0.22 3.10 1.11 -1.25 -5.08 116.67 114.19 1x49 s ASP 44 Ca -0.14 -0.69 -0.08 0.00 0.18 0.00 0.00 52.55 51.81 1x49 s ASP 44 Cb 0.02 -1.85 -0.04 0.00 1.07 0.00 0.00 42.92 42.12 1x49 s ASP 44 CO 0.55 -0.17 0.10 -0.13 1.18 0.00 0.00 175.17 176.70 1x49 s ARG 45 N 1.49 3.89 -0.25 8.23 1.81 -1.25 -2.81 118.95 130.05 1x49 s ARG 45 Ca 0.03 -0.37 -0.09 0.00 -1.72 0.00 0.00 55.73 53.58 1x49 s ARG 45 Cb -0.17 -3.36 -0.04 0.00 -0.45 0.00 0.00 34.95 30.93 1x49 s ARG 45 CO 0.02 0.04 0.11 1.03 -0.68 0.00 0.00 175.30 175.82 1x49 s ARG 46 N 1.03 3.79 -0.17 3.54 1.81 -1.21 -4.90 118.95 122.84 1x49 s ARG 46 Ca 0.05 -0.41 -0.24 0.00 -1.72 0.00 0.00 55.73 53.42 1x49 s ARG 46 Cb -0.14 -3.43 -0.02 0.00 -0.45 0.00 0.00 34.95 30.91 1x49 s ARG 46 CO 0.03 -0.14 0.76 -0.06 -0.68 0.00 0.00 175.30 175.22 1x49 s PHE 47 N 1.54 3.42 0.02 -0.53 0.08 -1.16 -1.80 117.98 119.55 1x49 s PHE 47 Ca 0.06 1.15 -0.12 0.00 0.12 0.00 0.00 56.93 58.15 1x49 s PHE 47 Cb -0.15 -2.93 -0.06 0.00 -0.57 0.00 0.00 43.02 39.31 1x49 s PHE 47 CO 0.06 -0.19 0.38 0.99 -0.10 0.00 0.00 175.22 176.36 1x49 s THR 48 N 1.96 5.10 0.15 0.64 2.01 -1.21 -1.89 115.64 122.39 1x49 s THR 48 Ca 0.35 0.62 -0.04 0.00 0.31 0.00 0.00 61.69 62.94 1x49 s THR 48 Cb -0.16 -3.66 -0.03 0.00 0.01 0.00 0.00 72.50 68.66 1x49 s THR 48 CO 0.12 0.47 0.14 -0.36 -0.69 0.00 0.00 174.62 174.30 1x49 s PHE 49 N -1.20 0.73 -0.23 4.92 0.40 -0.38 -2.70 117.98 119.52 1x49 s PHE 49 Ca 0.27 -1.09 -0.26 0.00 -0.60 0.00 0.00 56.93 55.24 1x49 s PHE 49 Cb -0.15 -0.34 0.09 0.00 0.51 0.00 0.00 43.02 43.13 1x49 s PHE 49 CO 0.14 -0.60 0.83 1.14 0.70 0.00 0.00 175.22 177.44 1x49 s GLN 50 N -4.03 0.75 0.22 0.44 -2.07 -1.18 0.01 119.66 113.79 1x49 s GLN 50 Ca 0.23 0.69 -0.02 0.00 -1.82 0.00 0.00 55.36 54.44 1x49 s GLN 50 Cb 0.06 0.36 -0.04 0.00 -1.09 0.00 0.00 33.01 32.30 1x49 s GLN 50 CO 0.02 -0.13 0.43 0.08 -1.32 0.00 0.00 175.29 174.37 1x49 s VAL 51 N -0.04 5.16 -0.21 3.63 1.01 -1.26 -0.49 120.40 128.21 1x49 s VAL 51 Ca -0.01 -0.26 -0.02 0.00 0.00 0.00 0.00 61.98 61.70 1x49 s VAL 51 Cb -0.04 -3.73 0.06 0.00 0.00 0.00 0.00 36.38 32.67 1x49 s VAL 51 CO 0.00 -0.20 0.00 -0.76 0.00 0.00 0.00 175.10 174.14 1x49 s LEU 52 N -3.36 1.67 -0.06 3.92 1.02 0.14 -2.68 118.68 119.32 1x49 s LEU 52 Ca 0.40 -0.94 0.03 0.00 0.02 0.00 0.00 54.13 53.64 1x49 s LEU 52 Cb -0.11 -0.80 -0.02 0.00 0.02 0.00 0.00 46.19 45.27 1x49 s LEU 52 CO 0.29 -0.28 -0.13 -0.63 0.02 0.00 0.00 176.35 175.62 1x49 s ILE 53 N 1.69 3.12 -1.59 -0.59 1.01 -1.07 -0.61 121.20 123.17 1x49 s ILE 53 Ca -0.03 -0.69 -0.09 0.00 0.00 0.00 0.00 60.65 59.84 1x49 s ILE 53 Cb -0.18 -2.24 0.08 0.00 0.01 0.00 0.00 42.46 40.14 1x49 s ILE 53 CO -0.07 0.58 0.50 -0.67 0.00 0.00 0.00 174.94 175.28 1x49 n ASP 54 N 2.48 -1.38 -2.21 3.58 2.03 -1.19 0.14 116.55 120.00 1x49 n ASP 54 Ca -0.17 -1.08 -0.20 0.00 0.52 0.00 0.00 54.79 53.86 1x49 n ASP 54 Cb 0.52 -2.55 -0.02 0.00 -0.72 0.00 0.00 41.12 38.35 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 -4.40 -1.58 -4.21 -0.67 1.02 -1.26 -4.98 120.64 104.57 1x49 n GLU 55 Ca -0.13 1.00 -0.35 0.00 -0.02 0.00 0.00 57.16 57.66 1x49 n GLU 55 Cb 0.59 -5.58 -0.09 0.00 -0.02 0.00 0.00 31.44 26.33 1x49 n GLU 55 CO 0.00 0.00 0.00 0.21 1.18 0.00 0.00 177.13 178.52 1x49 s LYS 56 N -4.87 3.42 -0.42 3.49 2.20 0.37 -5.08 119.74 118.85 1x49 s LYS 56 Ca 0.00 -0.36 -0.19 0.00 -0.36 0.00 0.00 55.97 55.06 1x49 s LYS 56 Cb 0.00 -2.98 0.02 0.00 -1.51 0.00 0.00 37.83 33.36 1x49 s LYS 56 CO 0.00 0.53 0.53 -1.21 -0.36 0.00 0.00 175.35 174.84 1x49 s GLU 57 N -0.39 3.20 0.48 4.03 2.02 -1.26 -2.59 118.70 124.18 1x49 s GLU 57 Ca 0.08 -0.57 -0.07 0.00 0.02 0.00 0.00 54.97 54.44 1x49 s GLU 57 Cb -0.12 -3.95 -0.04 0.00 0.10 0.00 0.00 34.13 30.11 1x49 s GLU 57 CO 0.02 -0.91 0.80 -0.06 0.02 0.00 0.00 175.26 175.13 1x49 s PHE 58 N 2.43 3.55 -0.56 1.61 0.40 -1.09 -4.99 117.98 119.33 1x49 s PHE 58 Ca 0.17 0.90 -0.27 0.00 -0.60 0.00 0.00 56.93 57.13 1x49 s PHE 58 Cb -0.16 -2.37 -0.02 0.00 0.51 0.00 0.00 43.02 40.99 1x49 s PHE 58 CO 0.16 -0.27 1.83 -1.25 0.70 0.00 0.00 175.22 176.38 1x49 s PRO 59 N -4.59 2.79 1.04 0.24 0.04 -1.26 -4.70 135.00 128.56 1x49 s PRO 59 Ca 0.49 0.76 -0.24 0.00 0.04 0.00 0.00 61.00 62.05 1x49 s PRO 59 Cb -0.10 -4.34 -0.07 0.00 0.04 0.00 0.00 34.50 30.03 1x49 s PRO 59 CO 0.43 -2.53 -0.89 -0.85 0.04 0.00 0.00 177.00 173.20 1x49 n GLU 60 N 9.01 -0.70 -3.85 4.56 0.00 -1.26 -4.91 120.64 123.49 1x49 n GLU 60 Ca 0.21 -0.20 -0.10 0.00 0.00 0.00 0.00 57.16 57.07 1x49 n GLU 60 Cb 0.51 -1.28 -0.06 0.00 0.00 0.00 0.00 31.44 30.61 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 -2.09 -0.44 0.04 -1.84 0.00 0.10 -4.95 121.76 112.58 1x49 s ALA 61 Ca 0.43 -0.56 -0.04 0.00 0.00 0.00 0.00 51.96 51.79 1x49 s ALA 61 Cb 0.02 0.83 -0.05 0.00 0.00 0.00 0.00 23.12 23.92 1x49 s ALA 61 CO 0.64 -0.71 0.26 0.15 0.00 0.00 0.00 175.76 176.11 1x49 s LYS 62 N -3.92 3.54 -0.12 0.00 1.02 -1.26 -1.24 119.74 117.76 1x49 s LYS 62 Ca 0.12 -0.19 -0.07 0.00 0.02 0.00 0.00 55.97 55.86 1x49 s LYS 62 Cb 0.02 -3.04 0.05 0.00 -0.52 0.00 0.00 37.83 34.33 1x49 s LYS 62 CO -0.02 0.62 0.28 0.20 -0.92 0.00 0.00 175.35 175.51 1x49 s GLY 63 N -2.01 -0.19 0.23 -3.33 0.00 -0.79 -4.72 107.32 96.51 1x49 s GLY 63 Ca 0.31 1.07 -0.13 0.00 0.00 0.00 0.00 44.72 45.97 1x49 s GLY 63 CO 0.20 1.24 1.43 -2.13 0.00 0.00 0.00 173.10 173.84 1x49 n ARG 64 N 4.01 -0.17 -4.43 2.90 0.00 -1.26 -2.99 116.66 114.72 1x49 n ARG 64 Ca -0.23 1.42 -0.22 0.00 -0.00 0.00 0.00 57.85 58.82 1x49 n ARG 64 Cb 0.54 -2.12 -0.10 0.00 0.00 0.00 0.00 32.46 30.78 1x49 n ARG 64 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.63 176.09 1x49 s SER 65 N -5.30 3.20 0.28 6.15 1.04 -1.26 -4.54 113.70 113.27 1x49 s SER 65 Ca -0.13 -1.06 -0.03 0.00 0.48 0.00 0.00 55.95 55.20 1x49 s SER 65 Cb 0.21 -0.24 0.59 0.00 0.10 0.00 0.00 66.02 66.68 1x49 s SER 65 CO 0.68 -0.10 1.59 0.11 0.98 0.00 0.00 173.24 176.50 1x49 h LYS 66 N 2.33 0.04 0.17 4.02 1.79 -1.90 0.14 116.57 123.16 1x49 h LYS 66 Ca -0.40 -0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.06 1x49 h LYS 66 Cb 1.24 -0.01 0.00 0.00 -1.58 0.00 0.00 32.23 31.89 1x49 h LYS 66 CO 0.63 0.03 -0.08 0.37 -1.08 0.00 0.00 179.45 179.31 1x49 h GLN 67 N 0.04 -0.22 -1.02 3.15 -0.00 -1.96 -2.84 115.11 112.27 1x49 h GLN 67 Ca 0.51 0.01 0.28 0.00 -0.00 0.00 0.00 58.65 59.45 1x49 h GLN 67 Cb 0.96 0.05 -0.06 0.00 0.00 0.00 0.00 27.48 28.43 1x49 h GLN 67 CO -0.85 0.13 0.70 1.49 0.00 0.00 0.00 178.83 180.30 1x49 h GLU 68 N -0.60 0.17 -0.24 1.69 4.57 -1.34 0.13 114.58 118.96 1x49 h GLU 68 Ca -0.02 -0.01 -0.10 0.00 -1.18 0.00 0.00 59.36 58.05 1x49 h GLU 68 Cb 0.45 -0.04 -0.00 0.00 -0.16 0.00 0.00 28.75 28.99 1x49 h GLU 68 CO 0.04 0.11 -0.23 0.00 -1.18 0.00 0.00 179.01 177.76 1x49 h ALA 69 N 1.54 0.35 -0.59 2.92 0.00 -0.67 -2.38 119.26 120.44 1x49 h ALA 69 Ca 0.52 -0.37 0.08 0.00 0.00 0.00 0.00 54.91 55.14 1x49 h ALA 69 Cb 1.71 -0.08 -0.07 0.00 0.00 0.00 0.00 17.79 19.36 1x49 h ALA 69 CO -0.12 0.31 0.24 0.00 0.00 0.00 0.00 179.25 179.68 1x49 h ARG 70 N 0.28 0.42 0.15 0.00 3.08 -0.51 0.84 114.38 118.65 1x49 h ARG 70 Ca 0.04 -0.03 -0.01 0.00 0.07 0.00 0.00 59.98 60.06 1x49 h ARG 70 Cb 0.78 -0.09 0.00 0.00 0.08 0.00 0.00 29.97 30.74 1x49 h ARG 70 CO 0.06 0.28 -0.07 -0.97 -1.07 0.00 0.00 179.97 178.19 1x49 h ASN 71 N 0.43 -0.17 -0.84 7.04 -0.00 -1.47 -2.31 115.58 118.26 1x49 h ASN 71 Ca 0.29 -0.19 0.11 0.00 -0.00 0.00 0.00 56.30 56.51 1x49 h ASN 71 Cb 0.32 0.05 -0.08 0.00 -0.00 0.00 0.00 38.32 38.61 1x49 h ASN 71 CO -0.27 0.09 0.47 0.00 -0.00 0.00 0.00 177.43 177.72 1x49 h ALA 72 N 0.36 1.22 -0.61 1.57 0.00 -1.05 -0.56 119.26 120.19 1x49 h ALA 72 Ca -0.02 0.05 -0.03 0.00 0.00 0.00 0.00 54.91 54.91 1x49 h ALA 72 Cb 0.35 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.01 1x49 h ALA 72 CO 0.03 0.05 0.26 0.00 0.00 0.00 0.00 179.25 179.60 1x49 h ALA 73 N 1.49 1.31 0.00 0.00 0.00 -0.74 -2.06 119.26 119.26 1x49 h ALA 73 Ca 0.42 -0.15 -0.08 0.00 0.00 0.00 0.00 54.91 55.10 1x49 h ALA 73 Cb 0.45 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 1x49 h ALA 73 CO -0.28 0.52 -0.38 0.00 0.00 0.00 0.00 179.25 179.11 1x49 h ALA 74 N 1.42 1.29 -0.23 0.00 0.00 -0.55 -3.08 119.26 118.11 1x49 h ALA 74 Ca 0.21 -0.34 0.04 0.00 0.00 0.00 0.00 54.91 54.82 1x49 h ALA 74 Cb 0.14 -0.06 -0.04 0.00 0.00 0.00 0.00 17.79 17.83 1x49 h ALA 74 CO -0.02 0.47 -0.02 -0.22 0.00 0.00 0.00 179.25 179.46 1x49 h LYS 75 N 0.00 0.04 -0.47 0.00 3.64 -0.61 0.22 116.57 119.40 1x49 h LYS 75 Ca -0.00 -0.00 -0.06 0.00 -1.27 0.00 0.00 60.65 59.31 1x49 h LYS 75 Cb 0.71 -0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 32.50 1x49 h LYS 75 CO 0.05 0.03 0.03 -0.07 -2.27 0.00 0.00 179.45 177.21 1x49 h LEU 76 N 0.04 0.72 0.68 5.20 3.38 -1.57 -2.26 115.31 121.49 1x49 h LEU 76 Ca 0.11 -0.16 -0.03 0.00 0.09 0.00 0.00 57.88 57.89 1x49 h LEU 76 Cb 0.15 -0.19 0.01 0.00 0.09 0.00 0.00 40.66 40.72 1x49 h LEU 76 CO -0.21 0.77 -0.33 0.00 0.09 0.00 0.00 178.44 178.77 1x49 h ALA 77 N 1.32 -0.92 -1.00 1.53 0.00 -1.29 -2.83 119.26 116.06 1x49 h ALA 77 Ca 0.15 -0.20 0.24 0.00 0.00 0.00 0.00 54.91 55.10 1x49 h ALA 77 Cb 0.40 0.35 -0.09 0.00 0.00 0.00 0.00 17.79 18.45 1x49 h ALA 77 CO 0.01 -0.86 0.65 0.28 0.00 0.00 0.00 179.25 179.33 1x49 h VAL 78 N -1.22 0.58 -0.61 0.00 2.07 -0.60 0.12 116.25 116.60 1x49 h VAL 78 Ca -0.09 -0.15 -0.01 0.00 0.82 0.00 0.00 66.70 67.27 1x49 h VAL 78 Cb 0.70 0.12 -0.03 0.00 -1.52 0.00 0.00 31.29 30.55 1x49 h VAL 78 CO 0.15 0.08 0.35 -0.78 0.02 0.00 0.00 177.57 177.40 1x49 h ASP 79 N 0.43 0.74 0.04 0.57 1.82 -1.35 -2.57 116.42 116.10 1x49 h ASP 79 Ca 0.56 -0.07 -0.00 0.00 -0.39 0.00 0.00 57.03 57.12 1x49 h ASP 79 Cb 1.36 -0.19 0.00 0.00 0.68 0.00 0.00 39.33 41.18 1x49 h ASP 79 CO -0.27 0.60 -0.02 0.40 -1.61 0.00 0.00 179.24 178.34 1x49 h ILE 80 N 0.82 1.19 -0.60 2.25 2.04 -0.54 -3.23 117.51 119.44 1x49 h ILE 80 Ca 0.22 -0.77 0.11 0.00 1.00 0.00 0.00 64.86 65.41 1x49 h ILE 80 Cb 0.00 1.70 -0.12 0.00 -0.74 0.00 0.00 36.82 37.67 1x49 h ILE 80 CO -0.04 0.19 -0.32 -0.07 0.00 0.00 0.00 178.15 177.92 1x49 h LEU 81 N -0.40 -1.11 -0.80 1.44 3.38 -1.21 0.13 115.31 116.74 1x49 h LEU 81 Ca -0.01 0.23 0.15 0.00 0.09 0.00 0.00 57.88 58.34 1x49 h LEU 81 Cb 0.36 0.56 -0.15 0.00 0.09 0.00 0.00 40.66 41.53 1x49 h LEU 81 CO 0.01 -0.30 -0.26 -0.78 0.09 0.00 0.00 178.44 177.21 1x49 h ASP 82 N -0.15 -0.94 0.25 -0.43 3.58 -1.48 0.57 116.42 117.84 1x49 h ASP 82 Ca 0.24 0.25 -0.10 0.00 0.42 0.00 0.00 57.03 57.84 1x49 h ASP 82 Cb 0.55 0.56 -0.01 0.00 1.72 0.00 0.00 39.33 42.14 1x49 h ASP 82 CO -0.69 -0.28 -0.41 -1.13 -2.88 0.00 0.00 179.24 173.86 1x49 h ASN 83 N -0.03 0.22 -0.16 2.28 -0.73 -1.06 -2.69 115.58 113.40 1x49 h ASN 83 Ca 0.35 -0.09 0.05 0.00 1.87 0.00 0.00 56.30 58.48 1x49 h ASN 83 Cb 0.59 -0.06 -0.01 0.00 0.27 0.00 0.00 38.32 39.11 1x49 h ASN 83 CO -0.83 0.61 0.20 -0.08 -0.37 0.00 0.00 177.43 176.96 1x49 h GLU 84 N 0.18 0.00 -2.96 6.67 4.22 0.26 -3.22 114.58 119.73 1x49 h GLU 84 Ca 0.02 0.00 -0.62 0.00 0.08 0.00 0.00 59.36 58.84 1x49 h GLU 84 Cb 0.80 0.00 -0.41 0.00 0.50 0.00 0.00 28.75 29.64 1x49 h GLU 84 CO 0.06 0.00 -0.69 1.21 -2.18 0.00 0.00 179.01 177.41 1x49 s ASN 85 N -5.58 3.87 -0.39 1.04 2.47 -0.91 -5.08 114.94 110.36 1x49 s ASN 85 Ca -0.05 -3.36 -0.42 0.00 0.42 0.00 0.00 52.86 49.45 1x49 s ASN 85 Cb 0.14 -1.29 -0.17 0.00 -1.45 0.00 0.00 41.25 38.49 1x49 s ASN 85 CO 0.51 -0.15 1.83 1.17 -3.72 0.00 0.00 177.10 176.74 1x49 n LYS 86 N 2.58 0.62 -1.72 0.43 4.81 -1.22 -4.85 118.16 118.81 1x49 n LYS 86 Ca 0.18 0.21 -0.38 0.00 -0.87 0.00 0.00 58.31 57.45 1x49 n LYS 86 Cb 0.37 -1.88 0.05 0.00 0.02 0.00 0.00 35.03 33.60 1x49 n LYS 86 CO 0.00 0.00 0.00 1.55 1.17 0.00 0.00 177.40 180.12 1x49 n VAL 87 N 5.09 4.21 -3.28 3.15 3.14 -1.26 -4.99 118.33 124.39 1x49 n VAL 87 Ca 0.35 -0.50 -0.34 0.00 -2.96 0.00 0.00 64.34 60.89 1x49 n VAL 87 Cb 0.06 -1.55 -0.06 0.00 -1.06 0.00 0.00 33.84 31.23 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 -1.11 6.81 0.15 6.55 -1.08 -1.26 -5.07 116.67 121.67 1x49 s ASP 88 Ca 0.76 1.15 -0.22 0.00 -0.52 0.00 0.00 52.55 53.72 1x49 s ASP 88 Cb -0.41 -2.32 -0.08 0.00 -1.46 0.00 0.00 42.92 38.66 1x49 s ASP 88 CO 0.46 -0.02 0.70 0.00 0.52 0.00 0.00 175.17 176.83 1x49 s HIS 90 N -1.23 -0.42 -0.08 0.00 3.76 -1.26 -5.17 115.29 110.90 1x49 s HIS 90 Ca 0.35 0.85 0.00 0.00 -0.15 0.00 0.00 55.06 56.11 1x49 s HIS 90 Cb -0.20 0.27 -0.03 0.00 1.11 0.00 0.00 32.58 33.73 1x49 s HIS 90 CO 0.23 -0.21 -0.06 0.95 -0.85 0.00 0.00 174.74 174.81 1x49 s THR 91 N 1.14 3.81 -0.02 1.30 -4.23 -1.26 -5.05 115.64 111.34 1x49 s THR 91 Ca -0.07 -0.43 -0.18 0.00 -1.18 0.00 0.00 61.69 59.83 1x49 s THR 91 Cb -0.03 -2.58 -0.10 0.00 1.34 0.00 0.00 72.50 71.13 1x49 s THR 91 CO -0.13 0.59 0.77 0.28 -0.54 0.00 0.00 174.62 175.60 1x49 h SER 92 N 5.36 -0.53 -0.07 3.99 0.02 -2.04 -3.50 113.55 116.79 1x49 h SER 92 Ca -0.47 0.02 0.00 0.00 -0.84 0.00 0.00 61.79 60.49 1x49 h SER 92 Cb 1.18 0.14 0.00 0.00 0.14 0.00 0.00 62.40 63.86 1x49 h SER 92 CO 0.53 -0.16 0.00 0.61 -1.14 0.00 0.00 176.83 176.67 1x49 n GLY 93 N 0.05 3.70 0.01 -3.77 0.00 -1.26 -4.97 105.19 98.95 1x49 n GLY 93 Ca -0.08 -0.48 0.07 0.00 0.00 0.00 0.00 46.02 45.53 1x49 n GLY 93 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1x49 n PRO 94 N -1.02 0.02 -1.61 1.61 -0.04 -1.26 -4.85 135.00 127.85 1x49 n PRO 94 Ca 0.00 0.27 -0.61 0.00 -0.04 0.00 0.00 63.50 63.12 1x49 n PRO 94 Cb 0.00 -1.54 -0.08 0.00 -0.04 0.00 0.00 33.50 31.84 1x49 n PRO 94 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1x49 n SER 95 N -1.58 0.71 -4.70 3.54 2.88 -1.26 -4.92 113.62 108.30 1x49 n SER 95 Ca 0.03 1.16 -0.29 0.00 -1.33 0.00 0.00 58.87 58.44 1x49 n SER 95 Cb 0.17 -0.94 0.13 0.00 -0.75 0.00 0.00 64.21 62.82 1x49 n SER 95 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1x49 s SER 96 N 1.31 3.68 0.00 -3.46 0.01 -1.26 -5.21 113.70 108.77 1x49 s SER 96 Ca 0.96 0.80 0.00 0.00 1.31 0.00 0.00 55.95 59.02 1x49 s SER 96 Cb -1.31 -1.27 0.00 0.00 0.21 0.00 0.00 66.02 63.65 1x49 s SER 96 CO 0.65 -2.43 0.35 0.61 0.41 0.00 0.00 173.24 172.84