#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 3.99 -0.57 1.61 0.01 -1.26 -5.07 113.70 112.41 1x49 s SER 2 Ca 0.00 -1.50 -0.03 0.00 1.31 0.00 0.00 55.95 55.73 1x49 s SER 2 Cb 0.00 -1.07 0.15 0.00 0.21 0.00 0.00 66.02 65.31 1x49 s SER 2 CO 0.00 -0.34 0.38 -0.55 0.41 0.00 0.00 173.24 173.14 1x49 s SER 3 N 1.44 5.24 0.00 2.44 0.15 -1.26 -4.65 113.70 117.06 1x49 s SER 3 Ca 0.04 -2.66 0.00 0.00 0.70 0.00 0.00 55.95 54.03 1x49 s SER 3 Cb -0.18 -1.85 0.00 0.00 -1.71 0.00 0.00 66.02 62.28 1x49 s SER 3 CO -0.14 -0.41 0.00 0.61 1.20 0.00 0.00 173.24 174.50 1x49 n GLY 4 N 3.75 0.51 3.58 9.45 0.00 -1.26 -5.13 105.19 116.10 1x49 n GLY 4 Ca 0.05 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.73 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 -0.00 -4.63 1.61 2.88 -1.26 -4.92 113.62 107.29 1x49 n SER 5 Ca 0.00 0.58 -0.35 0.00 -1.33 0.00 0.00 58.87 57.77 1x49 n SER 5 Cb 0.00 -1.38 0.10 0.00 -0.75 0.00 0.00 64.21 62.18 1x49 n SER 5 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1x49 n SER 6 N -1.86 0.61 0.00 -3.46 2.88 -1.26 -4.99 113.62 105.54 1x49 n SER 6 Ca 0.12 0.64 0.00 0.00 -1.33 0.00 0.00 58.87 58.30 1x49 n SER 6 Cb 0.50 -1.43 0.00 0.00 -0.75 0.00 0.00 64.21 62.53 1x49 n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x49 n GLY 7 N 0.96 0.76 0.00 0.46 0.00 -1.26 -5.06 105.19 101.05 1x49 n GLY 7 Ca 0.13 -0.06 0.00 0.00 0.00 0.00 0.00 46.02 46.09 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 0.00 2.25 -2.31 1.61 -0.00 -1.26 -5.02 117.12 112.39 1x49 n MET 8 Ca 0.00 0.00 -0.42 0.00 -0.00 0.00 0.00 57.70 57.28 1x49 n MET 8 Cb 0.00 -0.93 -0.03 0.00 -0.00 0.00 0.00 33.22 32.26 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 -1.87 3.60 1.02 3.17 0.00 -1.26 -5.00 121.76 121.43 1x49 s ALA 9 Ca 0.00 0.68 -0.12 0.00 0.00 0.00 0.00 51.96 52.52 1x49 s ALA 9 Cb 0.00 -3.61 0.20 0.00 0.00 0.00 0.00 23.12 19.71 1x49 s ALA 9 CO 0.00 -1.06 1.08 -1.54 0.00 0.00 0.00 175.76 174.24 1x49 s SER 10 N 2.08 2.20 -0.30 0.00 1.04 -1.26 -5.05 113.70 112.40 1x49 s SER 10 Ca 0.60 1.70 -0.15 0.00 0.48 0.00 0.00 55.95 58.58 1x49 s SER 10 Cb -0.27 -2.34 0.18 0.00 0.10 0.00 0.00 66.02 63.69 1x49 s SER 10 CO 0.21 -3.47 1.10 -0.62 0.98 0.00 0.00 173.24 171.44 1x49 s ASP 11 N -2.81 -0.37 0.00 7.02 2.15 -1.26 -5.13 116.67 116.28 1x49 s ASP 11 Ca 0.67 0.29 -0.22 0.00 0.43 0.00 0.00 52.55 53.72 1x49 s ASP 11 Cb -0.22 1.33 -0.05 0.00 -0.30 0.00 0.00 42.92 43.68 1x49 s ASP 11 CO 0.61 -0.07 0.66 -0.89 -0.17 0.00 0.00 175.17 175.30 1x49 s THR 12 N 2.78 4.87 -1.15 1.71 2.01 -1.26 -4.97 115.64 119.63 1x49 s THR 12 Ca -0.02 1.38 -0.23 0.00 0.31 0.00 0.00 61.69 63.12 1x49 s THR 12 Cb -0.08 -4.00 -0.08 0.00 0.01 0.00 0.00 72.50 68.35 1x49 s THR 12 CO -0.12 0.38 1.94 -2.16 -0.69 0.00 0.00 174.62 173.97 1x49 s PRO 13 N -0.03 2.50 0.00 4.92 0.04 -1.26 -3.70 135.00 137.47 1x49 s PRO 13 Ca 0.34 -1.05 0.00 0.00 0.04 0.00 0.00 61.00 60.33 1x49 s PRO 13 Cb -0.19 -5.22 0.00 0.00 0.04 0.00 0.00 34.50 29.13 1x49 s PRO 13 CO 0.19 -3.90 0.00 0.41 0.04 0.00 0.00 177.00 173.73 1x49 n GLY 14 N 5.95 0.56 0.09 0.56 0.00 -1.26 -4.94 105.19 106.16 1x49 n GLY 14 Ca 0.44 -0.27 -0.13 0.00 0.00 0.00 0.00 46.02 46.06 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 -0.12 0.22 1.61 3.57 -1.96 -2.85 116.94 117.40 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 0.98 0.04 0.00 0.00 2.79 0.00 0.00 35.95 39.76 1x49 h PHE 15 CO 0.00 0.05 -0.10 1.88 -2.23 0.00 0.00 178.31 177.91 1x49 h TYR 16 N -0.27 -0.27 -0.99 0.41 0.05 -1.93 -2.85 116.97 111.11 1x49 h TYR 16 Ca -0.01 -0.01 0.24 0.00 0.05 0.00 0.00 58.73 59.00 1x49 h TYR 16 Cb 0.23 0.09 -0.18 0.00 1.01 0.00 0.00 36.73 37.87 1x49 h TYR 16 CO -0.03 -0.01 -0.08 0.52 -1.05 0.00 0.00 178.16 177.51 1x49 h MET 17 N -0.50 0.00 -0.68 4.88 2.86 -1.84 1.19 114.93 120.84 1x49 h MET 17 Ca -0.03 -0.00 -0.05 0.00 -2.06 0.00 0.00 59.70 57.56 1x49 h MET 17 Cb 0.38 -0.00 -0.03 0.00 0.06 0.00 0.00 31.60 32.01 1x49 h MET 17 CO 0.05 0.00 0.23 -0.44 1.06 0.00 0.00 176.91 177.81 1x49 h ASP 18 N 0.00 0.97 -0.56 1.22 5.19 -1.41 -2.78 116.42 119.05 1x49 h ASP 18 Ca 0.55 -0.17 -0.02 0.00 -0.62 0.00 0.00 57.03 56.77 1x49 h ASP 18 Cb 1.03 -0.25 -0.03 0.00 0.18 0.00 0.00 39.33 40.27 1x49 h ASP 18 CO -0.96 0.89 0.26 0.11 -3.12 0.00 0.00 179.24 176.43 1x49 h LYS 19 N 1.01 0.81 0.48 3.56 1.57 0.16 -2.34 116.57 121.82 1x49 h LYS 19 Ca 0.22 -0.12 -0.01 0.00 -1.87 0.00 0.00 60.65 58.87 1x49 h LYS 19 Cb 0.27 -0.14 -0.02 0.00 0.08 0.00 0.00 32.23 32.41 1x49 h LYS 19 CO -0.01 0.67 -0.48 -0.07 -0.57 0.00 0.00 179.45 178.99 1x49 h LEU 20 N 0.76 -1.32 -1.66 2.94 3.38 -0.75 -1.35 115.31 117.31 1x49 h LEU 20 Ca 0.19 0.11 0.19 0.00 0.09 0.00 0.00 57.88 58.46 1x49 h LEU 20 Cb 0.13 0.44 -0.05 0.00 0.09 0.00 0.00 40.66 41.26 1x49 h LEU 20 CO -0.02 -0.64 0.55 -1.13 0.09 0.00 0.00 178.44 177.28 1x49 h ASN 21 N -0.97 0.30 0.88 -0.43 -1.24 -1.48 0.63 115.58 113.27 1x49 h ASN 21 Ca -0.06 0.03 -0.03 0.00 0.71 0.00 0.00 56.30 56.94 1x49 h ASN 21 Cb 0.85 -0.03 -0.00 0.00 0.73 0.00 0.00 38.32 39.86 1x49 h ASN 21 CO -0.06 0.13 -0.17 0.11 -1.29 0.00 0.00 177.43 176.16 1x49 h LYS 22 N 0.31 0.00 0.02 6.67 1.57 -0.76 -2.82 116.57 121.56 1x49 h LYS 22 Ca 0.41 0.00 -0.35 0.00 -1.87 0.00 0.00 60.65 58.84 1x49 h LYS 22 Cb 1.13 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 33.38 1x49 h LYS 22 CO -0.12 0.17 -2.10 0.98 -0.57 0.00 0.00 179.45 177.81 1x49 n TYR 23 N -3.35 0.57 0.16 -1.35 4.19 0.18 -3.12 117.16 114.44 1x49 n TYR 23 Ca 0.00 0.17 0.04 0.00 3.31 0.00 0.00 57.90 61.42 1x49 n TYR 23 Cb 0.38 -1.09 0.46 0.00 0.49 0.00 0.00 39.34 39.58 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 0.01 0.15 0.15 2.98 0.11 -0.32 -0.44 114.38 117.02 1x49 h ARG 24 Ca -0.44 -0.03 -0.35 0.00 0.10 0.00 0.00 59.98 59.26 1x49 h ARG 24 Cb 2.07 -0.02 -0.00 0.00 1.11 0.00 0.00 29.97 33.13 1x49 h ARG 24 CO 0.04 0.27 -1.82 1.96 0.10 0.00 0.00 179.97 180.51 1x49 h GLN 25 N 0.15 0.32 0.27 0.08 1.08 -1.67 0.50 115.11 115.83 1x49 h GLN 25 Ca 0.03 -0.55 -0.01 0.00 -1.45 0.00 0.00 58.65 56.67 1x49 h GLN 25 Cb 0.28 0.20 0.00 0.00 -0.05 0.00 0.00 27.48 27.92 1x49 h GLN 25 CO 0.02 1.26 -0.13 1.98 -0.95 0.00 0.00 178.83 181.01 1x49 h MET 26 N 0.03 -0.35 0.04 1.46 4.05 -1.46 -3.28 114.93 115.42 1x49 h MET 26 Ca -0.38 0.02 -0.09 0.00 -0.28 0.00 0.00 59.70 58.98 1x49 h MET 26 Cb 2.02 0.08 0.01 0.00 -0.80 0.00 0.00 31.60 32.91 1x49 h MET 26 CO 0.12 -0.18 -0.36 0.45 0.23 0.00 0.00 176.91 177.17 1x49 h HIS 27 N -0.44 0.28 0.00 1.39 3.86 -1.26 -3.49 115.15 115.49 1x49 h HIS 27 Ca -0.04 -0.18 0.00 0.00 -1.16 0.00 0.00 60.37 58.99 1x49 h HIS 27 Cb 0.33 -0.02 0.00 0.00 1.06 0.00 0.00 27.41 28.78 1x49 h HIS 27 CO -0.04 1.08 0.00 0.41 0.86 0.00 0.00 177.93 180.24 1x49 n GLY 28 N 1.39 0.78 3.70 2.45 0.00 -0.65 -5.08 105.19 107.78 1x49 n GLY 28 Ca -0.11 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.67 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 -0.88 2.55 -0.33 1.61 -7.23 0.07 -5.01 120.40 111.18 1x49 s VAL 29 Ca 0.00 -1.79 -0.06 0.00 -1.81 0.00 0.00 61.98 58.32 1x49 s VAL 29 Cb 0.00 -2.93 0.04 0.00 0.56 0.00 0.00 36.38 34.04 1x49 s VAL 29 CO 0.00 -0.10 0.10 0.00 -0.31 0.00 0.00 175.10 174.78 1x49 s ALA 30 N -2.54 3.03 -0.05 1.32 0.00 -1.26 -4.66 121.76 117.60 1x49 s ALA 30 Ca 0.38 -1.72 -0.17 0.00 0.00 0.00 0.00 51.96 50.46 1x49 s ALA 30 Cb 0.02 -2.24 -0.05 0.00 0.00 0.00 0.00 23.12 20.85 1x49 s ALA 30 CO 0.21 -1.30 0.45 0.42 0.00 0.00 0.00 175.76 175.55 1x49 s ILE 31 N 1.40 5.07 -0.05 0.00 1.01 -1.25 -3.37 121.20 124.01 1x49 s ILE 31 Ca -0.02 0.92 0.01 0.00 0.00 0.00 0.00 60.65 61.57 1x49 s ILE 31 Cb -0.19 -3.78 0.02 0.00 0.01 0.00 0.00 42.46 38.52 1x49 s ILE 31 CO 0.03 0.46 -0.06 -0.89 0.00 0.00 0.00 174.94 174.48 1x49 s THR 32 N -0.28 0.66 -0.46 2.92 2.01 -0.15 -4.93 115.64 115.40 1x49 s THR 32 Ca 0.25 -0.18 -0.13 0.00 0.31 0.00 0.00 61.69 61.94 1x49 s THR 32 Cb -0.16 -0.67 0.09 0.00 0.01 0.00 0.00 72.50 71.77 1x49 s THR 32 CO 0.12 0.26 0.36 -0.31 -0.69 0.00 0.00 174.62 174.36 1x49 s TYR 33 N 0.94 3.30 -0.18 4.92 1.51 -1.26 0.25 117.35 126.83 1x49 s TYR 33 Ca -0.11 -1.28 -0.24 0.00 -1.01 0.00 0.00 57.07 54.43 1x49 s TYR 33 Cb -0.14 -3.22 -0.02 0.00 -0.11 0.00 0.00 41.96 38.47 1x49 s TYR 33 CO 0.00 -0.87 0.79 0.21 -1.11 0.00 0.00 175.55 174.58 1x49 s LYS 34 N 1.53 4.27 -0.27 -0.62 2.20 -0.31 -4.95 119.74 121.58 1x49 s LYS 34 Ca 0.04 0.93 -0.28 0.00 -0.36 0.00 0.00 55.97 56.30 1x49 s LYS 34 Cb -0.25 -3.58 0.01 0.00 -1.51 0.00 0.00 37.83 32.50 1x49 s LYS 34 CO 0.04 -0.32 1.02 -2.00 -0.36 0.00 0.00 175.35 173.73 1x49 s GLU 35 N 2.15 4.15 0.53 4.03 2.12 -1.26 -2.86 118.70 127.57 1x49 s GLU 35 Ca 0.36 1.16 0.00 0.00 0.36 0.00 0.00 54.97 56.85 1x49 s GLU 35 Cb -0.16 -3.69 0.02 0.00 0.26 0.00 0.00 34.13 30.56 1x49 s GLU 35 CO 0.12 -0.74 0.76 -0.51 -0.54 0.00 0.00 175.26 174.35 1x49 s LEU 36 N 3.35 3.35 0.89 2.70 1.43 -0.95 -5.04 118.68 124.39 1x49 s LEU 36 Ca 0.43 0.12 -0.12 0.00 -1.03 0.00 0.00 54.13 53.53 1x49 s LEU 36 Cb -0.14 -2.99 0.12 0.00 0.03 0.00 0.00 46.19 43.22 1x49 s LEU 36 CO 0.10 -1.05 1.11 -0.44 0.23 0.00 0.00 176.35 176.31 1x49 s SER 37 N -4.37 3.69 0.09 2.29 0.01 -1.26 -4.51 113.70 109.64 1x49 s SER 37 Ca 0.55 1.19 -0.10 0.00 1.31 0.00 0.00 55.95 58.90 1x49 s SER 37 Cb -0.10 -1.85 -0.06 0.00 0.21 0.00 0.00 66.02 64.22 1x49 s SER 37 CO 0.39 -2.47 0.42 -0.89 0.41 0.00 0.00 173.24 171.10 1x49 s THR 38 N -3.13 5.08 -0.02 1.44 2.01 -1.26 -3.81 115.64 115.94 1x49 s THR 38 Ca 0.63 0.45 -0.01 0.00 0.31 0.00 0.00 61.69 63.07 1x49 s THR 38 Cb -0.16 -3.65 0.02 0.00 0.01 0.00 0.00 72.50 68.72 1x49 s THR 38 CO 0.55 0.25 0.04 -0.44 -0.69 0.00 0.00 174.62 174.33 1x49 s SER 39 N -1.83 -0.00 0.00 3.53 0.01 -1.11 -5.00 113.70 109.30 1x49 s SER 39 Ca 0.34 0.08 0.00 0.00 1.31 0.00 0.00 55.95 57.68 1x49 s SER 39 Cb -0.14 0.03 0.00 0.00 0.21 0.00 0.00 66.02 66.12 1x49 s SER 39 CO 0.19 -0.07 0.00 0.61 0.41 0.00 0.00 173.24 174.38 1x49 n GLY 40 N 3.60 0.96 3.67 3.44 0.00 -1.26 -3.14 105.19 112.46 1x49 n GLY 40 Ca -0.20 -1.93 -0.29 0.00 0.00 0.00 0.00 46.02 43.61 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 -1.88 0.32 0.09 1.61 0.04 -1.11 -4.95 135.00 129.12 1x49 s PRO 41 Ca 0.00 0.49 -0.15 0.00 0.04 0.00 0.00 61.00 61.38 1x49 s PRO 41 Cb 0.00 -1.73 -0.09 0.00 0.04 0.00 0.00 34.50 32.72 1x49 s PRO 41 CO 0.00 -2.80 1.41 -1.00 0.04 0.00 0.00 177.00 174.65 1x49 h PRO 42 N -1.94 0.67 0.13 0.56 0.13 -2.02 -3.31 132.00 126.23 1x49 h PRO 42 Ca -0.55 -0.36 -0.01 0.00 -0.87 0.00 0.00 66.00 64.22 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 0.97 -0.06 1.12 -0.23 0.00 0.00 178.00 180.37 1x49 h HIS 43 N 0.41 -0.17 -3.59 1.56 2.07 -2.05 -3.41 115.15 109.97 1x49 h HIS 43 Ca 0.04 -0.00 -0.67 0.00 -2.85 0.00 0.00 60.37 56.89 1x49 h HIS 43 Cb 0.84 0.05 -0.27 0.00 2.57 0.00 0.00 27.41 30.61 1x49 h HIS 43 CO 0.07 0.18 -0.64 0.34 -3.07 0.00 0.00 177.93 174.81 1x49 s ASP 44 N -5.35 5.01 -0.16 3.10 2.15 -1.24 -5.09 116.67 115.09 1x49 s ASP 44 Ca -0.15 -0.69 -0.03 0.00 0.43 0.00 0.00 52.55 52.11 1x49 s ASP 44 Cb 0.03 -1.85 -0.02 0.00 -0.30 0.00 0.00 42.92 40.77 1x49 s ASP 44 CO 0.61 -0.17 -0.05 -0.13 -0.17 0.00 0.00 175.17 175.26 1x49 s ARG 45 N 1.48 3.56 -0.33 4.34 1.81 -1.25 -2.75 118.95 125.81 1x49 s ARG 45 Ca 0.03 -0.57 -0.12 0.00 -1.72 0.00 0.00 55.73 53.35 1x49 s ARG 45 Cb -0.17 -2.88 -0.02 0.00 -0.45 0.00 0.00 34.95 31.43 1x49 s ARG 45 CO 0.02 0.15 0.21 1.03 -0.68 0.00 0.00 175.30 176.02 1x49 s ARG 46 N 0.59 3.48 -0.24 3.54 1.81 -1.19 -4.89 118.95 122.06 1x49 s ARG 46 Ca -0.04 -0.64 -0.24 0.00 -1.72 0.00 0.00 55.73 53.10 1x49 s ARG 46 Cb -0.15 -3.72 -0.01 0.00 -0.45 0.00 0.00 34.95 30.62 1x49 s ARG 46 CO 0.03 -0.42 0.78 -0.06 -0.68 0.00 0.00 175.30 174.95 1x49 s PHE 47 N 1.69 3.31 0.05 -0.53 0.08 -1.20 -2.76 117.98 118.62 1x49 s PHE 47 Ca 0.06 1.07 -0.09 0.00 0.12 0.00 0.00 56.93 58.09 1x49 s PHE 47 Cb -0.17 -2.99 -0.05 0.00 -0.57 0.00 0.00 43.02 39.23 1x49 s PHE 47 CO 0.09 -0.37 0.35 0.99 -0.10 0.00 0.00 175.22 176.18 1x49 s THR 48 N 2.70 5.18 0.21 0.64 2.01 -1.25 -1.27 115.64 123.86 1x49 s THR 48 Ca 0.33 0.35 -0.07 0.00 0.31 0.00 0.00 61.69 62.61 1x49 s THR 48 Cb -0.15 -3.62 -0.02 0.00 0.01 0.00 0.00 72.50 68.72 1x49 s THR 48 CO 0.08 0.33 0.27 -0.36 -0.69 0.00 0.00 174.62 174.25 1x49 s PHE 49 N -1.34 0.73 -0.09 4.92 0.40 -0.28 -2.25 117.98 120.07 1x49 s PHE 49 Ca 0.30 -1.03 -0.27 0.00 -0.60 0.00 0.00 56.93 55.33 1x49 s PHE 49 Cb -0.14 -0.20 0.06 0.00 0.51 0.00 0.00 43.02 43.25 1x49 s PHE 49 CO 0.17 -0.77 0.62 1.14 0.70 0.00 0.00 175.22 177.08 1x49 s GLN 50 N -4.07 0.94 0.17 0.44 -2.07 -1.13 -0.54 119.66 113.40 1x49 s GLN 50 Ca 0.28 0.34 0.07 0.00 -1.82 0.00 0.00 55.36 54.23 1x49 s GLN 50 Cb 0.04 0.44 -0.04 0.00 -1.09 0.00 0.00 33.01 32.36 1x49 s GLN 50 CO 0.08 -0.26 0.04 0.08 -1.32 0.00 0.00 175.29 173.91 1x49 s VAL 51 N -0.87 3.94 -0.18 3.63 1.01 -1.26 -1.17 120.40 125.52 1x49 s VAL 51 Ca -0.09 -1.31 -0.01 0.00 0.00 0.00 0.00 61.98 60.57 1x49 s VAL 51 Cb -0.02 -2.99 0.05 0.00 0.00 0.00 0.00 36.38 33.42 1x49 s VAL 51 CO 0.07 -0.10 -0.01 -0.76 0.00 0.00 0.00 175.10 174.30 1x49 s LEU 52 N -2.96 1.48 -0.17 3.92 1.02 0.14 -2.65 118.68 119.46 1x49 s LEU 52 Ca 0.28 -0.73 -0.01 0.00 0.02 0.00 0.00 54.13 53.69 1x49 s LEU 52 Cb -0.10 -0.78 -0.01 0.00 0.02 0.00 0.00 46.19 45.33 1x49 s LEU 52 CO 0.20 -0.24 -0.11 -0.63 0.02 0.00 0.00 176.35 175.59 1x49 s ILE 53 N 1.72 3.03 -1.30 -0.59 1.01 -1.21 -0.98 121.20 122.88 1x49 s ILE 53 Ca -0.00 -0.64 -0.06 0.00 0.00 0.00 0.00 60.65 59.95 1x49 s ILE 53 Cb -0.16 -2.31 0.01 0.00 0.01 0.00 0.00 42.46 40.00 1x49 s ILE 53 CO -0.07 0.49 1.12 -0.67 0.00 0.00 0.00 174.94 175.80 1x49 n ASP 54 N 4.16 -4.79 -2.75 3.58 -0.08 -1.22 -1.85 116.55 113.61 1x49 n ASP 54 Ca -0.19 -0.57 -0.21 0.00 -1.51 0.00 0.00 54.79 52.31 1x49 n ASP 54 Cb 0.52 -5.05 0.03 0.00 2.34 0.00 0.00 41.12 38.95 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 -4.69 -4.28 -4.20 -0.67 1.02 -1.26 -5.00 120.64 101.56 1x49 n GLU 55 Ca -0.10 0.86 -0.30 0.00 -0.02 0.00 0.00 57.16 57.60 1x49 n GLU 55 Cb 0.60 -5.57 -0.09 0.00 -0.02 0.00 0.00 31.44 26.36 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 -5.55 2.39 -0.39 3.49 2.20 -0.77 -5.07 119.74 116.03 1x49 s LYS 56 Ca 0.25 -0.90 -0.11 0.00 -0.36 0.00 0.00 55.97 54.86 1x49 s LYS 56 Cb -0.11 -2.45 0.04 0.00 -1.51 0.00 0.00 37.83 33.80 1x49 s LYS 56 CO 0.31 0.53 0.23 -1.21 -0.36 0.00 0.00 175.35 174.86 1x49 s GLU 57 N -2.17 2.78 0.41 4.03 2.02 -1.26 -3.29 118.70 121.23 1x49 s GLU 57 Ca 0.23 -1.19 -0.05 0.00 0.02 0.00 0.00 54.97 53.98 1x49 s GLU 57 Cb -0.11 -3.78 -0.04 0.00 0.10 0.00 0.00 34.13 30.30 1x49 s GLU 57 CO 0.15 -0.79 0.70 -0.06 0.02 0.00 0.00 175.26 175.29 1x49 s PHE 58 N 1.53 3.52 -0.38 1.61 0.40 -1.08 -5.01 117.98 118.57 1x49 s PHE 58 Ca 0.02 0.74 -0.28 0.00 -0.60 0.00 0.00 56.93 56.81 1x49 s PHE 58 Cb -0.20 -2.22 -0.01 0.00 0.51 0.00 0.00 43.02 41.09 1x49 s PHE 58 CO 0.06 -0.11 1.73 -1.25 0.70 0.00 0.00 175.22 176.35 1x49 s PRO 59 N -4.33 3.29 0.97 0.24 0.04 -1.26 -4.65 135.00 129.30 1x49 s PRO 59 Ca 0.46 1.22 -0.13 0.00 0.04 0.00 0.00 61.00 62.59 1x49 s PRO 59 Cb -0.10 -4.19 0.14 0.00 0.04 0.00 0.00 34.50 30.39 1x49 s PRO 59 CO 0.39 -1.92 0.23 -0.85 0.04 0.00 0.00 177.00 174.89 1x49 n GLU 60 N 8.46 -1.99 -3.46 4.56 -0.00 -1.26 -4.84 120.64 122.10 1x49 n GLU 60 Ca 0.21 -0.59 -0.12 0.00 -0.00 0.00 0.00 57.16 56.67 1x49 n GLU 60 Cb 0.48 -1.42 -0.03 0.00 -0.00 0.00 0.00 31.44 30.47 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 -2.07 -1.70 0.06 -1.84 0.00 0.30 -4.86 121.76 111.66 1x49 s ALA 61 Ca 0.34 0.78 -0.09 0.00 0.00 0.00 0.00 51.96 52.99 1x49 s ALA 61 Cb -0.05 0.58 -0.05 0.00 0.00 0.00 0.00 23.12 23.60 1x49 s ALA 61 CO 0.33 -0.68 0.36 0.15 0.00 0.00 0.00 175.76 175.92 1x49 s LYS 62 N -3.16 3.70 -0.03 0.00 1.02 -1.26 -1.13 119.74 118.88 1x49 s LYS 62 Ca 0.01 0.09 -0.01 0.00 0.02 0.00 0.00 55.97 56.08 1x49 s LYS 62 Cb -0.01 -3.01 0.03 0.00 -0.52 0.00 0.00 37.83 34.32 1x49 s LYS 62 CO -0.09 0.58 0.06 0.20 -0.92 0.00 0.00 175.35 175.18 1x49 s GLY 63 N -1.79 0.05 0.13 -3.33 0.00 -0.39 -4.70 107.32 97.29 1x49 s GLY 63 Ca 0.32 0.40 -0.21 0.00 0.00 0.00 0.00 44.72 45.23 1x49 s GLY 63 CO 0.18 0.74 1.13 -2.13 0.00 0.00 0.00 173.10 173.02 1x49 n ARG 64 N 4.11 -0.30 -3.97 2.90 0.63 -1.26 -3.26 116.66 115.51 1x49 n ARG 64 Ca -0.26 1.11 -0.24 0.00 -0.92 0.00 0.00 57.85 57.53 1x49 n ARG 64 Cb 0.51 -1.63 -0.05 0.00 0.45 0.00 0.00 32.46 31.74 1x49 n ARG 64 CO 0.00 0.00 0.00 -1.54 -2.51 0.00 0.00 177.63 173.58 1x49 s SER 65 N -5.35 4.60 0.31 6.15 1.04 -1.26 -4.57 113.70 114.61 1x49 s SER 65 Ca -0.09 -1.04 0.06 0.00 0.48 0.00 0.00 55.95 55.36 1x49 s SER 65 Cb 0.09 -0.33 0.73 0.00 0.10 0.00 0.00 66.02 66.60 1x49 s SER 65 CO 0.46 -0.67 1.79 0.50 0.98 0.00 0.00 173.24 176.31 1x49 h LYS 66 N 1.22 0.77 0.09 4.02 1.63 -1.92 -1.84 116.57 120.54 1x49 h LYS 66 Ca -0.42 -0.05 -0.00 0.00 -0.85 0.00 0.00 60.65 59.33 1x49 h LYS 66 Cb 1.27 -0.17 0.00 0.00 -0.60 0.00 0.00 32.23 32.72 1x49 h LYS 66 CO 0.65 0.51 -0.04 0.37 -3.45 0.00 0.00 179.45 177.48 1x49 h GLN 67 N 0.79 -0.12 -1.11 1.90 4.15 -1.95 -3.24 115.11 115.53 1x49 h GLN 67 Ca 0.56 0.01 0.38 0.00 0.77 0.00 0.00 58.65 60.37 1x49 h GLN 67 Cb 0.84 0.03 -0.15 0.00 0.21 0.00 0.00 27.48 28.41 1x49 h GLN 67 CO -0.35 0.40 0.66 1.49 -1.93 0.00 0.00 178.83 179.10 1x49 h GLU 68 N -0.87 0.16 -0.07 1.69 4.57 -1.76 0.43 114.58 118.74 1x49 h GLU 68 Ca -0.01 -0.01 -0.00 0.00 -1.18 0.00 0.00 59.36 58.15 1x49 h GLU 68 Cb 0.58 -0.04 -0.00 0.00 -0.16 0.00 0.00 28.75 29.13 1x49 h GLU 68 CO 0.02 0.11 0.03 0.00 -1.18 0.00 0.00 179.01 177.99 1x49 h ALA 69 N 1.80 0.09 -0.70 2.92 0.00 -1.40 -0.97 119.26 121.00 1x49 h ALA 69 Ca 0.79 -0.07 0.12 0.00 0.00 0.00 0.00 54.91 55.74 1x49 h ALA 69 Cb 2.11 -0.03 -0.08 0.00 0.00 0.00 0.00 17.79 19.79 1x49 h ALA 69 CO -0.58 -0.35 0.29 0.00 0.00 0.00 0.00 179.25 178.62 1x49 h ARG 70 N -0.02 0.45 -0.06 0.00 3.08 -0.18 -0.94 114.38 116.71 1x49 h ARG 70 Ca 0.02 -0.03 -0.01 0.00 0.07 0.00 0.00 59.98 60.04 1x49 h ARG 70 Cb 0.13 -0.10 -0.00 0.00 0.08 0.00 0.00 29.97 30.07 1x49 h ARG 70 CO -0.00 0.30 0.00 -0.97 -1.07 0.00 0.00 179.97 178.23 1x49 h ASN 71 N 0.47 0.11 0.14 7.04 -1.24 -1.26 -2.87 115.58 117.95 1x49 h ASN 71 Ca 0.37 -0.30 0.01 0.00 0.71 0.00 0.00 56.30 57.08 1x49 h ASN 71 Cb 0.50 -0.03 -0.04 0.00 0.73 0.00 0.00 38.32 39.48 1x49 h ASN 71 CO -0.35 0.39 -0.46 0.00 -1.29 0.00 0.00 177.43 175.72 1x49 h ALA 72 N 0.73 -0.96 -1.08 1.57 0.00 -0.50 -0.91 119.26 118.11 1x49 h ALA 72 Ca 0.02 -0.10 0.30 0.00 0.00 0.00 0.00 54.91 55.13 1x49 h ALA 72 Cb 0.33 0.83 -0.11 0.00 0.00 0.00 0.00 17.79 18.83 1x49 h ALA 72 CO 0.00 -1.06 0.68 0.00 0.00 0.00 0.00 179.25 178.87 1x49 h ALA 73 N -0.71 2.22 -0.47 0.00 0.00 -1.26 0.52 119.26 119.57 1x49 h ALA 73 Ca -0.01 0.10 -0.10 0.00 0.00 0.00 0.00 54.91 54.91 1x49 h ALA 73 Cb 0.67 0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.52 1x49 h ALA 73 CO -0.23 -0.71 -0.09 0.00 0.00 0.00 0.00 179.25 178.21 1x49 h ALA 74 N 1.67 0.96 -0.62 0.00 0.00 -0.98 -2.96 119.26 117.33 1x49 h ALA 74 Ca 0.67 -0.32 0.13 0.00 0.00 0.00 0.00 54.91 55.39 1x49 h ALA 74 Cb 1.69 -0.18 -0.11 0.00 0.00 0.00 0.00 17.79 19.20 1x49 h ALA 74 CO -0.40 0.62 -0.01 -0.22 0.00 0.00 0.00 179.25 179.24 1x49 h LYS 75 N 0.76 0.11 -0.27 0.00 3.64 0.12 0.27 116.57 121.19 1x49 h LYS 75 Ca 0.13 -0.01 -0.10 0.00 -1.27 0.00 0.00 60.65 59.41 1x49 h LYS 75 Cb 0.59 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.37 1x49 h LYS 75 CO 0.04 0.07 -0.24 -0.07 -2.27 0.00 0.00 179.45 176.98 1x49 h LEU 76 N 0.11 0.52 0.45 5.20 3.38 -1.50 -2.63 115.31 120.84 1x49 h LEU 76 Ca 0.32 -0.18 -0.02 0.00 0.09 0.00 0.00 57.88 58.09 1x49 h LEU 76 Cb 0.52 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.13 1x49 h LEU 76 CO -0.54 0.76 -0.22 0.00 0.09 0.00 0.00 178.44 178.54 1x49 h ALA 77 N 1.28 -0.85 -0.95 1.53 0.00 -0.67 -3.02 119.26 116.58 1x49 h ALA 77 Ca 0.07 -0.13 0.26 0.00 0.00 0.00 0.00 54.91 55.11 1x49 h ALA 77 Cb 0.67 0.23 -0.14 0.00 0.00 0.00 0.00 17.79 18.56 1x49 h ALA 77 CO 0.05 -0.80 0.47 0.28 0.00 0.00 0.00 179.25 179.24 1x49 h VAL 78 N -0.80 0.41 -0.41 0.00 2.07 -0.67 0.11 116.25 116.95 1x49 h VAL 78 Ca -0.06 -0.13 0.08 0.00 0.82 0.00 0.00 66.70 67.40 1x49 h VAL 78 Cb 0.46 -0.01 -0.07 0.00 -1.52 0.00 0.00 31.29 30.15 1x49 h VAL 78 CO 0.10 0.07 -0.03 -0.78 0.02 0.00 0.00 177.57 176.95 1x49 h ASP 79 N 0.39 -0.24 -0.15 0.57 1.82 -1.47 0.22 116.42 117.56 1x49 h ASP 79 Ca 0.63 0.10 -0.01 0.00 -0.39 0.00 0.00 57.03 57.37 1x49 h ASP 79 Cb 1.30 0.20 -0.01 0.00 0.68 0.00 0.00 39.33 41.50 1x49 h ASP 79 CO -0.56 -0.08 0.06 0.40 -1.61 0.00 0.00 179.24 177.45 1x49 h ILE 80 N 0.07 1.16 -0.67 2.25 2.04 -0.68 -2.99 117.51 118.68 1x49 h ILE 80 Ca 0.20 -0.47 0.05 0.00 1.00 0.00 0.00 64.86 65.64 1x49 h ILE 80 Cb 0.30 1.19 -0.05 0.00 -0.74 0.00 0.00 36.82 37.51 1x49 h ILE 80 CO -0.37 0.15 0.38 -0.07 0.00 0.00 0.00 178.15 178.24 1x49 h LEU 81 N 0.09 0.59 -1.65 1.44 3.38 -0.79 0.49 115.31 118.86 1x49 h LEU 81 Ca 0.05 0.02 0.46 0.00 0.09 0.00 0.00 57.88 58.50 1x49 h LEU 81 Cb 0.18 -0.10 -0.10 0.00 0.09 0.00 0.00 40.66 40.73 1x49 h LEU 81 CO -0.00 0.39 1.01 0.44 0.09 0.00 0.00 178.44 180.37 1x49 h ASP 82 N 0.72 0.15 0.00 -0.43 5.19 -0.43 0.17 116.42 121.80 1x49 h ASP 82 Ca 0.29 0.08 -0.20 0.00 -0.62 0.00 0.00 57.03 56.58 1x49 h ASP 82 Cb 0.14 0.07 -0.04 0.00 0.18 0.00 0.00 39.33 39.68 1x49 h ASP 82 CO -0.16 -0.10 -1.89 0.59 -3.12 0.00 0.00 179.24 174.56 1x49 n ASN 83 N -4.41 1.62 -3.06 6.45 3.02 -0.62 -5.00 115.26 113.26 1x49 n ASN 83 Ca 0.38 0.00 -0.20 0.00 -0.03 0.00 0.00 54.58 54.73 1x49 n ASN 83 Cb 1.57 0.99 0.00 0.00 -0.61 0.00 0.00 39.78 41.73 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 -2.41 -3.27 -1.64 3.52 -0.58 0.16 -4.84 120.64 111.58 1x49 n GLU 84 Ca -0.19 0.56 -0.37 0.00 -0.42 0.00 0.00 57.16 56.74 1x49 n GLU 84 Cb 0.84 -5.25 0.06 0.00 -0.57 0.00 0.00 31.44 26.52 1x49 n GLU 84 CO 0.00 0.00 0.00 -1.71 -0.48 0.00 0.00 177.13 174.94 1x49 n ASN 85 N -2.18 7.57 -4.43 1.62 5.15 -1.26 -4.95 115.26 116.78 1x49 n ASN 85 Ca -0.06 -3.81 -0.33 0.00 -0.60 0.00 0.00 54.58 49.78 1x49 n ASN 85 Cb 0.57 -1.01 -0.14 0.00 -0.53 0.00 0.00 39.78 38.67 1x49 n ASN 85 CO 0.00 0.00 0.00 -0.54 1.40 0.00 0.00 177.26 178.12 1x49 s LYS 86 N -3.95 2.63 0.32 1.20 -0.14 -1.26 -5.11 119.74 113.42 1x49 s LYS 86 Ca 0.58 -0.73 -0.26 0.00 -1.36 0.00 0.00 55.97 54.20 1x49 s LYS 86 Cb 0.47 -2.38 -0.10 0.00 -1.68 0.00 0.00 37.83 34.14 1x49 s LYS 86 CO -0.22 0.53 0.95 0.54 -0.76 0.00 0.00 175.35 176.39 1x49 s VAL 87 N -0.49 4.18 0.54 3.17 0.11 -1.26 -5.05 120.40 121.59 1x49 s VAL 87 Ca 0.06 1.84 -0.16 0.00 -2.93 0.00 0.00 61.98 60.79 1x49 s VAL 87 Cb -0.12 -4.03 -0.07 0.00 -1.53 0.00 0.00 36.38 30.64 1x49 s VAL 87 CO 0.02 0.17 1.01 -0.62 -3.33 0.00 0.00 175.10 172.35 1x49 s ASP 88 N -1.57 6.37 -0.04 3.54 -1.08 -1.26 -4.98 116.67 117.65 1x49 s ASP 88 Ca 0.49 1.65 -0.30 0.00 -0.52 0.00 0.00 52.55 53.88 1x49 s ASP 88 Cb -0.19 -2.52 -0.05 0.00 -1.46 0.00 0.00 42.92 38.70 1x49 s ASP 88 CO 0.25 -0.76 1.54 0.00 0.52 0.00 0.00 175.17 176.72 1x49 h HIS 90 N 8.80 1.03 -3.86 0.00 2.07 -2.06 -3.45 115.15 117.68 1x49 h HIS 90 Ca -0.38 -0.49 -0.68 0.00 -2.85 0.00 0.00 60.37 55.97 1x49 h HIS 90 Cb 1.17 -0.14 -0.21 0.00 2.57 0.00 0.00 27.41 30.80 1x49 h HIS 90 CO 0.83 1.32 -0.76 0.99 -3.07 0.00 0.00 177.93 177.24 1x49 s THR 91 N -3.59 3.17 -2.00 6.12 2.01 -1.26 -5.00 115.64 115.09 1x49 s THR 91 Ca -0.10 -0.91 0.30 0.00 0.31 0.00 0.00 61.69 61.29 1x49 s THR 91 Cb 0.08 -2.33 0.86 0.00 0.01 0.00 0.00 72.50 71.12 1x49 s THR 91 CO 0.90 0.43 2.14 -1.54 -0.69 0.00 0.00 174.62 175.86 1x49 n SER 92 N 1.76 0.00 -0.14 3.53 3.41 -1.26 -5.01 113.62 115.91 1x49 n SER 92 Ca -0.16 -0.98 0.01 0.00 -0.26 0.00 0.00 58.87 57.48 1x49 n SER 92 Cb 0.52 0.00 -0.00 0.00 -0.26 0.00 0.00 64.21 64.47 1x49 n SER 92 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1x49 n GLY 93 N 0.91 -2.14 3.65 5.00 0.00 -1.26 -4.94 105.19 106.41 1x49 n GLY 93 Ca 0.23 -1.46 -0.29 0.00 0.00 0.00 0.00 46.02 44.50 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 -0.72 -0.13 0.97 1.61 0.04 -1.26 -4.97 135.00 130.54 1x49 s PRO 94 Ca 0.00 0.33 -0.16 0.00 0.04 0.00 0.00 61.00 61.22 1x49 s PRO 94 Cb 0.00 -1.69 -0.09 0.00 0.04 0.00 0.00 34.50 32.76 1x49 s PRO 94 CO 0.00 -3.06 -0.41 -1.13 0.04 0.00 0.00 177.00 172.44 1x49 n SER 95 N -4.38 -4.73 -4.79 6.66 3.41 -1.26 -4.89 113.62 103.65 1x49 n SER 95 Ca 0.07 0.25 -0.35 0.00 -0.26 0.00 0.00 58.87 58.57 1x49 n SER 95 Cb 0.58 -0.90 -0.03 0.00 -0.26 0.00 0.00 64.21 63.60 1x49 n SER 95 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1x49 s SER 96 N -1.31 6.39 0.00 4.04 1.04 -1.26 -5.25 113.70 117.35 1x49 s SER 96 Ca 0.46 2.04 0.00 0.00 0.48 0.00 0.00 55.95 58.93 1x49 s SER 96 Cb -0.20 -2.58 0.00 0.00 0.10 0.00 0.00 66.02 63.34 1x49 s SER 96 CO 0.77 -0.75 0.00 0.61 0.98 0.00 0.00 173.24 174.85