#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a5r s SER 0 N 0.00 -0.14 0.41 1.61 1.04 -1.26 -5.03 113.70 110.34 1a5r s SER 0 Ca 0.00 -0.77 0.13 0.00 0.48 0.00 0.00 55.95 55.79 1a5r s SER 0 Cb 0.00 0.58 0.87 0.00 0.10 0.00 0.00 66.02 67.57 1a5r s SER 0 CO 0.00 -1.11 1.93 0.24 0.98 0.00 0.00 173.24 175.28 1a5r h MET 1 N 2.25 0.05 -5.25 4.02 0.00 -2.11 -3.44 114.93 110.45 1a5r h MET 1 Ca -0.27 -0.01 -0.43 0.00 0.00 0.00 0.00 59.70 58.99 1a5r h MET 1 Cb 1.25 -0.01 -0.14 0.00 0.00 0.00 0.00 31.60 32.70 1a5r h MET 1 CO 0.36 0.28 -0.66 -1.54 0.00 0.00 0.00 176.91 175.36 1a5r s SER 2 N -6.96 2.24 -0.25 1.22 1.04 -1.26 -5.05 113.70 104.68 1a5r s SER 2 Ca -0.04 -1.23 0.11 0.00 0.48 0.00 0.00 55.95 55.27 1a5r s SER 2 Cb 0.15 -0.07 0.49 0.00 0.10 0.00 0.00 66.02 66.69 1a5r s SER 2 CO 0.71 -0.47 1.41 -0.90 0.98 0.00 0.00 173.24 174.98 1a5r n ASP 3 N -0.52 2.67 -4.72 7.02 5.68 -1.26 -4.99 116.55 120.43 1a5r n ASP 3 Ca -0.05 -3.59 -0.40 0.00 -0.50 0.00 0.00 54.79 50.25 1a5r n ASP 3 Cb 0.64 -0.59 0.02 0.00 -1.14 0.00 0.00 41.12 40.04 1a5r n ASP 3 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1a5r n GLN 4 N -1.03 2.04 -0.15 0.11 10.64 -1.26 -4.90 117.38 122.82 1a5r n GLN 4 Ca 0.28 0.73 -0.09 0.00 -1.83 0.00 0.00 57.00 56.09 1a5r n GLN 4 Cb 0.95 -2.48 -0.00 0.00 -0.86 0.00 0.00 30.24 27.85 1a5r n GLN 4 CO 0.00 0.00 0.00 0.93 -1.83 0.00 0.00 177.06 176.16 1a5r h GLU 5 N 2.13 0.70 -4.34 2.61 4.39 -2.04 -3.44 114.58 114.59 1a5r h GLU 5 Ca -0.49 -0.15 -0.30 0.00 0.34 0.00 0.00 59.36 58.76 1a5r h GLU 5 Cb 1.29 -0.10 -0.26 0.00 -0.10 0.00 0.00 28.75 29.58 1a5r h GLU 5 CO 0.60 0.68 -0.74 0.00 -1.16 0.00 0.00 179.01 178.39 1a5r s ALA 6 N -5.38 0.44 0.17 3.43 0.00 -1.26 -5.06 121.76 114.10 1a5r s ALA 6 Ca -0.13 -0.39 -0.13 0.00 0.00 0.00 0.00 51.96 51.32 1a5r s ALA 6 Cb 0.11 -0.05 0.07 0.00 0.00 0.00 0.00 23.12 23.24 1a5r s ALA 6 CO 0.77 0.05 1.74 0.87 0.00 0.00 0.00 175.76 179.19 1a5r h LYS 7 N 5.52 0.84 0.00 0.00 1.57 -2.02 -2.71 116.57 119.77 1a5r h LYS 7 Ca -0.30 -0.14 0.00 0.00 -1.87 0.00 0.00 60.65 58.34 1a5r h LYS 7 Cb 1.20 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 33.36 1a5r h LYS 7 CO 0.47 0.71 0.01 -2.30 -0.57 0.00 0.00 179.45 177.76 1a5r n PRO 8 N -4.52 0.11 0.32 3.15 -0.02 -1.26 -1.64 135.00 131.15 1a5r n PRO 8 Ca 0.03 0.60 0.22 0.00 -2.02 0.00 0.00 63.50 62.33 1a5r n PRO 8 Cb 0.14 -1.86 1.15 0.00 -0.02 0.00 0.00 33.50 32.92 1a5r n PRO 8 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 1a5r h SER 9 N 0.00 0.00 -3.30 2.55 4.64 -1.84 -3.44 113.55 112.17 1a5r h SER 9 Ca 0.00 0.00 -0.58 0.00 -0.47 0.00 0.00 61.79 60.74 1a5r h SER 9 Cb 0.01 0.00 0.15 0.00 -0.31 0.00 0.00 62.40 62.25 1a5r h SER 9 CO 0.00 0.00 0.10 0.41 -0.87 0.00 0.00 176.83 176.47 1a5r n THR 10 N -3.02 2.96 0.23 2.95 -1.04 -0.65 -4.74 114.28 110.96 1a5r n THR 10 Ca -0.03 -0.50 0.13 0.00 -2.04 0.00 0.00 64.05 61.61 1a5r n THR 10 Cb 0.08 -1.12 0.49 0.00 -1.82 0.00 0.00 70.33 67.96 1a5r n THR 10 CO 0.00 0.00 0.00 -0.08 -0.64 0.00 0.00 175.07 174.35 1a5r h GLU 11 N 0.98 0.00 -6.60 -2.82 4.81 -1.92 -3.42 114.58 105.61 1a5r h GLU 11 Ca -0.46 0.00 -0.58 0.00 -0.13 0.00 0.00 59.36 58.19 1a5r h GLU 11 Cb 1.35 0.00 0.17 0.00 0.63 0.00 0.00 28.75 30.90 1a5r h GLU 11 CO 0.53 0.00 -0.22 -0.25 -0.73 0.00 0.00 179.01 178.34 1a5r n ASP 12 N -2.93 -0.42 -3.53 1.04 8.00 -1.26 -1.45 116.55 116.00 1a5r n ASP 12 Ca 0.03 0.77 -0.24 0.00 0.71 0.00 0.00 54.79 56.06 1a5r n ASP 12 Cb 0.77 -1.24 0.07 0.00 -0.02 0.00 0.00 41.12 40.70 1a5r n ASP 12 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 1a5r n LEU 13 N 0.14 -3.20 -0.33 0.64 7.99 -1.26 -4.85 117.00 116.13 1a5r n LEU 13 Ca 0.12 -0.52 0.03 0.00 -0.01 0.00 0.00 56.01 55.63 1a5r n LEU 13 Cb 0.47 -2.98 0.17 0.00 -0.11 0.00 0.00 43.42 40.97 1a5r n LEU 13 CO 0.51 0.57 1.21 1.23 -1.51 0.00 0.00 177.39 179.40 1a5r h GLY 14 N -2.43 1.42 1.14 -0.72 0.00 -1.55 -0.31 103.07 100.62 1a5r h GLY 14 Ca -0.56 -0.40 0.01 0.00 0.00 0.00 0.00 47.33 46.38 1a5r h GLY 14 CO 0.57 0.24 0.56 -1.80 0.00 0.00 0.00 176.54 176.11 1a5r h ASP 15 N 1.00 0.96 0.00 0.19 1.82 -1.88 -3.44 116.42 115.06 1a5r h ASP 15 Ca 0.42 -0.02 0.00 0.00 -0.39 0.00 0.00 57.03 57.04 1a5r h ASP 15 Cb 0.27 -0.24 0.00 0.00 0.68 0.00 0.00 39.33 40.04 1a5r h ASP 15 CO -0.21 0.69 0.00 0.29 -1.61 0.00 0.00 179.24 178.40 1a5r n LYS 16 N -4.41 0.00 -3.68 0.28 5.02 -0.13 -4.70 118.16 110.53 1a5r n LYS 16 Ca 0.10 0.00 -0.36 0.00 -2.02 0.00 0.00 58.31 56.03 1a5r n LYS 16 Cb 0.04 0.00 -0.09 0.00 -0.02 0.00 0.00 35.03 34.96 1a5r n LYS 16 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 1a5r s LYS 17 N 0.00 4.12 0.25 1.97 1.02 -1.26 -4.96 119.74 120.87 1a5r s LYS 17 Ca 0.00 -0.24 -0.06 0.00 0.02 0.00 0.00 55.97 55.69 1a5r s LYS 17 Cb 0.00 -3.49 0.25 0.00 -0.52 0.00 0.00 37.83 34.07 1a5r s LYS 17 CO 0.00 0.15 1.92 1.49 -0.92 0.00 0.00 175.35 178.00 1a5r h GLU 18 N 7.18 1.29 -6.36 1.68 4.81 -1.97 -3.42 114.58 117.78 1a5r h GLU 18 Ca -0.39 -0.08 -0.60 0.00 -0.13 0.00 0.00 59.36 58.16 1a5r h GLU 18 Cb 1.16 -0.29 -0.20 0.00 0.63 0.00 0.00 28.75 30.05 1a5r h GLU 18 CO 0.70 0.86 -0.82 0.20 -0.73 0.00 0.00 179.01 179.21 1a5r s GLY 19 N -3.10 1.50 0.00 1.92 0.00 -1.26 -5.02 107.32 101.35 1a5r s GLY 19 Ca -0.13 -1.49 0.16 0.00 0.00 0.00 0.00 44.72 43.27 1a5r s GLY 19 CO 0.82 -1.51 1.58 -1.84 0.00 0.00 0.00 173.10 172.15 1a5r n GLU 20 N 0.55 1.15 -4.06 2.90 0.28 -1.26 -4.85 120.64 115.36 1a5r n GLU 20 Ca -0.15 -0.23 -0.31 0.00 -0.16 0.00 0.00 57.16 56.30 1a5r n GLU 20 Cb 0.55 -1.27 -0.06 0.00 1.43 0.00 0.00 31.44 32.09 1a5r n GLU 20 CO 0.00 0.00 0.00 0.71 -0.16 0.00 0.00 177.13 177.68 1a5r s TYR 21 N -1.95 3.24 0.19 -1.84 1.51 -1.26 -3.27 117.35 113.97 1a5r s TYR 21 Ca 0.25 0.13 0.03 0.00 -1.01 0.00 0.00 57.07 56.47 1a5r s TYR 21 Cb 0.12 -1.67 -0.05 0.00 -0.11 0.00 0.00 41.96 40.25 1a5r s TYR 21 CO 0.20 0.53 -0.01 0.96 -1.11 0.00 0.00 175.55 176.12 1a5r s ILE 22 N -1.33 0.86 -0.52 2.71 -0.00 0.10 -4.52 121.20 118.50 1a5r s ILE 22 Ca 0.28 -2.01 -0.17 0.00 -0.00 0.00 0.00 60.65 58.75 1a5r s ILE 22 Cb -0.12 -2.18 0.10 0.00 -0.00 0.00 0.00 42.46 40.26 1a5r s ILE 22 CO 0.20 -0.45 0.51 -0.75 -0.00 0.00 0.00 174.94 174.45 1a5r s LYS 23 N -3.88 3.01 -0.15 0.37 2.20 -0.85 -1.26 119.74 119.18 1a5r s LYS 23 Ca 0.25 -1.46 -0.02 0.00 -0.36 0.00 0.00 55.97 54.37 1a5r s LYS 23 Cb 0.06 -4.22 -0.02 0.00 -1.51 0.00 0.00 37.83 32.13 1a5r s LYS 23 CO 0.05 -1.26 -0.08 -1.17 -0.36 0.00 0.00 175.35 172.54 1a5r s LEU 24 N 1.87 2.98 -0.04 5.43 0.20 0.28 -2.32 118.68 127.09 1a5r s LEU 24 Ca 0.06 -0.24 0.07 0.00 0.69 0.00 0.00 54.13 54.70 1a5r s LEU 24 Cb -0.26 -1.71 -0.02 0.00 -0.43 0.00 0.00 46.19 43.78 1a5r s LEU 24 CO 0.05 0.14 -0.25 -1.59 -0.29 0.00 0.00 176.35 174.42 1a5r s LYS 25 N 0.49 2.36 0.05 1.98 -2.85 -0.99 -2.45 119.74 118.33 1a5r s LYS 25 Ca -0.06 -0.90 0.05 0.00 -1.00 0.00 0.00 55.97 54.06 1a5r s LYS 25 Cb -0.15 -2.12 -0.02 0.00 -2.06 0.00 0.00 37.83 33.47 1a5r s LYS 25 CO 0.03 0.47 -0.14 0.14 0.10 0.00 0.00 175.35 175.96 1a5r s VAL 26 N -0.39 1.07 0.08 1.79 -7.23 0.26 -2.73 120.40 113.25 1a5r s VAL 26 Ca 0.03 -1.08 0.06 0.00 -1.81 0.00 0.00 61.98 59.18 1a5r s VAL 26 Cb -0.12 -1.00 -0.03 0.00 0.56 0.00 0.00 36.38 35.79 1a5r s VAL 26 CO 0.01 -0.08 -0.17 0.27 -0.31 0.00 0.00 175.10 174.83 1a5r s ILE 27 N -0.99 1.33 0.10 -0.62 -4.36 -0.84 -0.58 121.20 115.23 1a5r s ILE 27 Ca -0.00 -1.40 0.09 0.00 -0.26 0.00 0.00 60.65 59.08 1a5r s ILE 27 Cb -0.08 -1.25 -0.03 0.00 1.25 0.00 0.00 42.46 42.34 1a5r s ILE 27 CO 0.01 -0.17 -0.22 -0.83 0.24 0.00 0.00 174.94 173.97 1a5r s GLY 28 N -1.81 1.30 0.03 6.27 0.00 -0.59 -0.11 107.32 112.40 1a5r s GLY 28 Ca 0.01 -1.27 0.02 0.00 0.00 0.00 0.00 44.72 43.48 1a5r s GLY 28 CO 0.03 -1.25 0.99 -0.18 0.00 0.00 0.00 173.10 172.69 1a5r n GLN 29 N 1.19 0.01 0.00 2.90 -0.06 -1.03 -1.25 117.38 119.14 1a5r n GLN 29 Ca -0.19 0.45 0.00 0.00 -2.00 0.00 0.00 57.00 55.26 1a5r n GLN 29 Cb 0.53 -1.60 0.00 0.00 -4.06 0.00 0.00 30.24 25.11 1a5r n GLN 29 CO 0.00 0.00 0.00 -0.40 -0.20 0.00 0.00 177.06 176.46 1a5r n ASP 30 N -1.50 0.42 -1.63 1.69 5.68 -1.26 -4.79 116.55 115.16 1a5r n ASP 30 Ca -0.00 -1.84 -0.11 0.00 -0.50 0.00 0.00 54.79 52.34 1a5r n ASP 30 Cb 0.07 -0.21 0.02 0.00 -1.14 0.00 0.00 41.12 39.86 1a5r n ASP 30 CO 0.00 0.00 0.00 -1.20 -1.33 0.00 0.00 177.20 174.67 1a5r n SER 31 N -0.25 -3.83 -4.62 -1.12 7.64 -0.38 -5.03 113.62 106.03 1a5r n SER 31 Ca 0.00 -0.14 -0.34 0.00 1.01 0.00 0.00 58.87 59.39 1a5r n SER 31 Cb 0.11 -2.72 -0.10 0.00 -1.01 0.00 0.00 64.21 60.48 1a5r n SER 31 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1a5r s SER 32 N -2.86 4.87 -0.06 6.43 1.04 -1.07 -4.98 113.70 117.07 1a5r s SER 32 Ca 0.15 0.03 0.02 0.00 0.48 0.00 0.00 55.95 56.63 1a5r s SER 32 Cb -0.07 -1.28 0.02 0.00 0.10 0.00 0.00 66.02 64.79 1a5r s SER 32 CO 0.19 0.36 -0.09 -0.70 0.98 0.00 0.00 173.24 173.98 1a5r s GLU 33 N -0.89 1.36 -0.07 4.02 2.12 -1.26 -1.55 118.70 122.42 1a5r s GLU 33 Ca 0.13 -0.29 0.04 0.00 0.36 0.00 0.00 54.97 55.21 1a5r s GLU 33 Cb -0.11 -1.19 0.00 0.00 0.26 0.00 0.00 34.13 33.10 1a5r s GLU 33 CO 0.02 -0.02 -0.18 0.42 -0.54 0.00 0.00 175.26 174.96 1a5r s ILE 34 N 0.78 1.55 -0.39 -3.70 -1.09 0.25 -5.00 121.20 113.60 1a5r s ILE 34 Ca -0.13 -0.75 0.02 0.00 -2.23 0.00 0.00 60.65 57.57 1a5r s ILE 34 Cb -0.15 -1.36 0.16 0.00 -1.58 0.00 0.00 42.46 39.53 1a5r s ILE 34 CO 0.02 0.45 0.29 -1.00 -1.23 0.00 0.00 174.94 173.47 1a5r s HIS 35 N 0.31 0.94 0.20 3.97 3.76 -1.26 -0.57 115.29 122.63 1a5r s HIS 35 Ca -0.11 -2.06 -0.02 0.00 -0.15 0.00 0.00 55.06 52.72 1a5r s HIS 35 Cb -0.15 -0.91 -0.04 0.00 1.11 0.00 0.00 32.58 32.60 1a5r s HIS 35 CO 0.05 -0.83 0.14 -0.59 -0.85 0.00 0.00 174.74 172.66 1a5r s PHE 36 N 0.44 1.12 -0.05 1.40 -0.71 -1.02 -4.95 117.98 114.20 1a5r s PHE 36 Ca 0.27 -1.35 -0.02 0.00 -1.04 0.00 0.00 56.93 54.80 1a5r s PHE 36 Cb -0.06 -0.52 -0.04 0.00 -1.21 0.00 0.00 43.02 41.19 1a5r s PHE 36 CO -0.12 -0.65 0.05 0.15 -1.34 0.00 0.00 175.22 173.30 1a5r s LYS 37 N -4.15 3.05 0.03 1.99 1.02 -1.25 -0.56 119.74 119.87 1a5r s LYS 37 Ca 0.38 -0.42 0.01 0.00 0.02 0.00 0.00 55.97 55.96 1a5r s LYS 37 Cb 0.07 -2.85 -0.00 0.00 -0.52 0.00 0.00 37.83 34.52 1a5r s LYS 37 CO 0.12 0.69 0.02 0.28 -0.92 0.00 0.00 175.35 175.53 1a5r n VAL 38 N 1.73 0.00 -4.68 3.17 0.31 -0.39 -4.83 118.33 113.65 1a5r n VAL 38 Ca -0.17 -0.22 -0.34 0.00 -0.01 0.00 0.00 64.34 63.61 1a5r n VAL 38 Cb 0.53 0.09 -0.12 0.00 -0.91 0.00 0.00 33.84 33.44 1a5r n VAL 38 CO 0.00 0.00 0.00 -1.59 -1.32 0.00 0.00 176.83 173.92 1a5r s LYS 39 N -2.13 2.74 -0.50 5.55 -2.85 -1.26 0.01 119.74 121.30 1a5r s LYS 39 Ca 0.03 -0.58 0.06 0.00 -1.00 0.00 0.00 55.97 54.48 1a5r s LYS 39 Cb 0.00 -2.56 0.23 0.00 -2.06 0.00 0.00 37.83 33.44 1a5r s LYS 39 CO 0.02 0.63 0.56 -1.33 0.10 0.00 0.00 175.35 175.33 1a5r n MET 40 N 2.31 1.29 0.00 1.78 2.81 -1.20 -4.43 117.12 119.68 1a5r n MET 40 Ca -0.18 -3.78 0.07 0.00 -1.81 0.00 0.00 57.70 52.01 1a5r n MET 40 Cb 0.53 -1.71 -0.13 0.00 -0.71 0.00 0.00 33.22 31.20 1a5r n MET 40 CO 0.00 0.00 0.00 2.41 1.51 0.00 0.00 175.97 179.89 1a5r n THR 41 N 1.53 0.40 0.00 2.03 -1.04 -1.26 -4.78 114.28 111.15 1a5r n THR 41 Ca 0.25 -0.57 0.00 0.00 -2.04 0.00 0.00 64.05 61.69 1a5r n THR 41 Cb 0.47 -0.18 0.00 0.00 -1.82 0.00 0.00 70.33 68.79 1a5r n THR 41 CO 0.00 0.00 0.00 0.35 -0.64 0.00 0.00 175.07 174.78 1a5r n THR 42 N -2.45 0.00 -4.36 12.58 -2.24 -1.26 -5.08 114.28 111.47 1a5r n THR 42 Ca -0.08 0.00 -0.20 0.00 -2.27 0.00 0.00 64.05 61.51 1a5r n THR 42 Cb 0.67 -0.28 -0.09 0.00 -2.10 0.00 0.00 70.33 68.53 1a5r n THR 42 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 1a5r s HIS 43 N 0.42 1.65 -1.35 4.78 3.76 -1.26 -4.49 115.29 118.79 1a5r s HIS 43 Ca 0.00 -1.36 0.02 0.00 -0.15 0.00 0.00 55.06 53.56 1a5r s HIS 43 Cb 0.00 -0.90 0.08 0.00 1.11 0.00 0.00 32.58 32.87 1a5r s HIS 43 CO 0.00 -0.50 0.89 1.47 -0.85 0.00 0.00 174.74 175.75 1a5r n LEU 44 N -0.63 0.00 -0.16 0.89 -0.00 -1.26 -2.38 117.00 113.46 1a5r n LEU 44 Ca 0.00 0.32 0.03 0.00 -0.00 0.00 0.00 56.01 56.37 1a5r n LEU 44 Cb 0.65 -0.32 0.31 0.00 -0.00 0.00 0.00 43.42 44.06 1a5r n LEU 44 CO 0.35 -0.31 1.22 0.07 -0.00 0.00 0.00 177.39 178.72 1a5r h LYS 45 N 0.00 0.82 -0.10 1.47 2.10 -1.91 -1.45 116.57 117.50 1a5r h LYS 45 Ca 0.00 -0.05 0.01 0.00 -2.00 0.00 0.00 60.65 58.61 1a5r h LYS 45 Cb 0.02 -0.18 -0.01 0.00 -0.90 0.00 0.00 32.23 31.15 1a5r h LYS 45 CO 0.00 0.54 0.02 0.87 -2.00 0.00 0.00 179.45 178.88 1a5r h LYS 46 N 0.84 0.06 0.08 0.07 1.79 -1.76 2.50 116.57 120.15 1a5r h LYS 46 Ca 0.26 -0.00 -0.00 0.00 -2.18 0.00 0.00 60.65 58.73 1a5r h LYS 46 Cb 0.02 -0.01 0.00 0.00 -1.58 0.00 0.00 32.23 30.65 1a5r h LYS 46 CO -0.07 0.04 -0.04 1.25 -1.08 0.00 0.00 179.45 179.55 1a5r h LEU 47 N 0.06 -0.09 -0.32 2.94 7.12 -1.66 -2.51 115.31 120.85 1a5r h LEU 47 Ca 0.05 -0.14 -0.19 0.00 0.13 0.00 0.00 57.88 57.73 1a5r h LEU 47 Cb 0.04 0.02 -0.02 0.00 -0.53 0.00 0.00 40.66 40.17 1a5r h LEU 47 CO -0.06 0.08 -0.85 0.07 -0.13 0.00 0.00 178.44 177.55 1a5r h LYS 48 N -0.26 0.11 -0.24 1.25 5.09 -1.09 -2.72 116.57 118.69 1a5r h LYS 48 Ca -0.01 -0.12 -0.02 0.00 0.09 0.00 0.00 60.65 60.60 1a5r h LYS 48 Cb 0.22 0.03 -0.01 0.00 0.10 0.00 0.00 32.23 32.57 1a5r h LYS 48 CO 0.02 0.89 0.09 1.49 -2.09 0.00 0.00 179.45 179.85 1a5r h GLU 49 N 0.06 0.37 -0.51 0.07 4.22 0.44 0.65 114.58 119.88 1a5r h GLU 49 Ca -0.03 -0.07 -0.12 0.00 0.08 0.00 0.00 59.36 59.22 1a5r h GLU 49 Cb 1.48 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 30.66 1a5r h GLU 49 CO 0.12 0.43 -0.16 0.77 -2.18 0.00 0.00 179.01 177.99 1a5r h SER 50 N 0.24 1.01 -0.68 1.04 0.02 -1.53 0.12 113.55 113.76 1a5r h SER 50 Ca 0.08 -0.35 -0.03 0.00 -0.84 0.00 0.00 61.79 60.65 1a5r h SER 50 Cb 0.20 -0.28 -0.03 0.00 0.14 0.00 0.00 62.40 62.43 1a5r h SER 50 CO -0.01 1.14 0.31 0.22 -1.14 0.00 0.00 176.83 177.36 1a5r h TYR 51 N 0.87 1.00 0.09 3.45 3.20 -1.14 -2.87 116.97 121.58 1a5r h TYR 51 Ca 0.13 -0.06 -0.27 0.00 3.14 0.00 0.00 58.73 61.66 1a5r h TYR 51 Cb 0.73 -0.31 -0.01 0.00 1.54 0.00 0.00 36.73 38.68 1a5r h TYR 51 CO 0.05 0.76 -1.43 0.00 -1.64 0.00 0.00 178.16 175.90 1a5r h GLN 53 N -0.38 0.50 -0.37 0.00 4.20 -0.85 3.31 115.11 121.52 1a5r h GLN 53 Ca -0.32 -0.03 -0.10 0.00 0.06 0.00 0.00 58.65 58.26 1a5r h GLN 53 Cb 1.70 -0.11 -0.02 0.00 0.30 0.00 0.00 27.48 29.35 1a5r h GLN 53 CO 0.02 0.33 -0.16 -0.09 -0.67 0.00 0.00 178.83 178.26 1a5r h ARG 54 N 0.52 0.69 0.00 1.46 9.65 -1.67 -3.14 114.38 121.88 1a5r h ARG 54 Ca 0.29 -0.24 0.00 0.00 -1.10 0.00 0.00 59.98 58.93 1a5r h ARG 54 Cb 0.28 -0.05 0.00 0.00 -1.39 0.00 0.00 29.97 28.81 1a5r h ARG 54 CO -0.24 0.81 -1.30 1.04 2.80 0.00 0.00 179.97 183.09 1a5r n GLN 55 N -4.15 0.53 0.00 0.20 6.02 -0.67 -5.00 117.38 114.31 1a5r n GLN 55 Ca 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 1a5r n GLN 55 Cb 0.38 -1.67 0.00 0.00 1.02 0.00 0.00 30.24 29.97 1a5r n GLN 55 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1a5r n GLY 56 N 1.26 2.45 2.76 1.08 0.00 1.09 -5.03 105.19 108.80 1a5r n GLY 56 Ca -0.01 -0.41 -0.33 0.00 0.00 0.00 0.00 46.02 45.28 1a5r n GLY 56 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 1a5r n VAL 57 N 0.00 0.00 0.30 1.61 0.24 -0.26 -4.16 118.33 116.06 1a5r n VAL 57 Ca 0.00 -0.46 0.18 0.00 -2.04 0.00 0.00 64.34 62.02 1a5r n VAL 57 Cb 0.00 0.00 0.76 0.00 -1.47 0.00 0.00 33.84 33.13 1a5r n VAL 57 CO 0.00 0.00 0.00 -0.65 -2.14 0.00 0.00 176.83 174.04 1a5r h PRO 58 N -0.92 0.00 -0.97 7.34 0.11 -1.85 -3.17 132.00 132.53 1a5r h PRO 58 Ca -0.40 0.00 0.19 0.00 0.11 0.00 0.00 66.00 65.90 1a5r h PRO 58 Cb 1.20 0.00 -0.11 0.00 0.11 0.00 0.00 31.00 32.20 1a5r h PRO 58 CO 0.21 0.00 0.57 1.98 -0.21 0.00 0.00 178.00 180.55 1a5r h MET 59 N 0.00 0.68 0.00 1.05 4.05 -1.86 -3.33 114.93 115.52 1a5r h MET 59 Ca 0.00 -0.04 0.00 0.00 -0.28 0.00 0.00 59.70 59.38 1a5r h MET 59 Cb 0.38 -0.15 0.00 0.00 -0.80 0.00 0.00 31.60 31.03 1a5r h MET 59 CO 0.00 0.45 0.00 0.27 0.23 0.00 0.00 176.91 177.86 1a5r n ASN 60 N -4.81 0.06 0.00 1.39 2.04 -1.24 -4.94 115.26 107.76 1a5r n ASN 60 Ca 0.23 -0.32 0.00 0.00 -0.44 0.00 0.00 54.58 54.05 1a5r n ASN 60 Cb 0.57 0.31 0.00 0.00 -2.53 0.00 0.00 39.78 38.13 1a5r n ASN 60 CO 0.00 0.00 0.00 -1.20 -0.44 0.00 0.00 177.26 175.62 1a5r n SER 61 N -0.31 3.24 -4.45 0.53 7.64 -1.20 -4.91 113.62 114.16 1a5r n SER 61 Ca 0.00 0.00 -0.28 0.00 1.01 0.00 0.00 58.87 59.60 1a5r n SER 61 Cb 0.03 0.15 -0.12 0.00 -1.01 0.00 0.00 64.21 63.26 1a5r n SER 61 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1a5r s LEU 62 N -3.96 2.54 0.03 -3.43 1.02 -1.23 -2.15 118.68 111.49 1a5r s LEU 62 Ca 0.00 -0.74 0.07 0.00 0.02 0.00 0.00 54.13 53.48 1a5r s LEU 62 Cb 0.00 -1.32 -0.02 0.00 0.02 0.00 0.00 46.19 44.86 1a5r s LEU 62 CO 0.00 0.14 -0.21 -0.60 0.02 0.00 0.00 176.35 175.70 1a5r s ARG 63 N -2.47 1.49 -0.12 1.70 3.52 -0.59 -4.16 118.95 118.32 1a5r s ARG 63 Ca 0.19 -0.89 0.02 0.00 -0.13 0.00 0.00 55.73 54.93 1a5r s ARG 63 Cb -0.09 -1.55 -0.01 0.00 -1.56 0.00 0.00 34.95 31.74 1a5r s ARG 63 CO 0.10 0.41 -0.18 -0.06 -0.81 0.00 0.00 175.30 174.75 1a5r s PHE 64 N -0.70 2.70 -0.13 5.12 0.40 -1.26 -1.01 117.98 123.10 1a5r s PHE 64 Ca 0.08 -0.91 -0.02 0.00 -0.60 0.00 0.00 56.93 55.48 1a5r s PHE 64 Cb -0.09 -1.80 -0.03 0.00 0.51 0.00 0.00 43.02 41.62 1a5r s PHE 64 CO 0.01 -0.36 -0.07 -1.17 0.70 0.00 0.00 175.22 174.34 1a5r s LEU 65 N 0.45 3.11 0.00 -0.37 2.96 0.29 -2.79 118.68 122.33 1a5r s LEU 65 Ca -0.13 -0.14 0.00 0.00 -0.22 0.00 0.00 54.13 53.64 1a5r s LEU 65 Cb -0.17 -1.72 0.00 0.00 0.50 0.00 0.00 46.19 44.80 1a5r s LEU 65 CO 0.06 0.22 0.00 0.33 -1.32 0.00 0.00 176.35 175.64 1a5r n PHE 66 N 3.18 0.00 0.28 5.38 -0.00 -1.06 -0.28 117.46 124.96 1a5r n PHE 66 Ca -0.18 0.00 0.14 0.00 -0.00 0.00 0.00 57.45 57.41 1a5r n PHE 66 Cb 0.53 0.00 0.86 0.00 -0.00 0.00 0.00 39.48 40.87 1a5r n PHE 66 CO 0.00 0.00 0.00 1.05 -0.00 0.00 0.00 176.76 177.81 1a5r h GLU 67 N 0.00 0.00 0.00 -4.13 4.11 -1.97 -3.43 114.58 109.15 1a5r h GLU 67 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 1a5r h GLU 67 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1a5r h GLU 67 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 179.01 179.49 1a5r n GLY 68 N -1.37 0.22 3.64 1.06 0.00 -1.26 -5.15 105.19 102.33 1a5r n GLY 68 Ca -0.02 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.71 1a5r n GLY 68 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1a5r s GLN 69 N 0.00 2.01 0.07 1.61 -2.07 -1.26 -5.03 119.66 114.99 1a5r s GLN 69 Ca 0.00 -2.21 -0.31 0.00 -1.82 0.00 0.00 55.36 51.03 1a5r s GLN 69 Cb 0.00 -1.37 -0.09 0.00 -1.09 0.00 0.00 33.01 30.46 1a5r s GLN 69 CO 0.00 -0.24 1.80 0.50 -1.32 0.00 0.00 175.29 176.03 1a5r s ARG 70 N -3.80 4.16 0.50 9.60 3.52 -1.26 -2.57 118.95 129.11 1a5r s ARG 70 Ca 0.22 2.49 0.01 0.00 -0.13 0.00 0.00 55.73 58.33 1a5r s ARG 70 Cb 0.06 -3.76 -0.01 0.00 -1.56 0.00 0.00 34.95 29.68 1a5r s ARG 70 CO 0.11 -0.84 0.03 0.96 -0.81 0.00 0.00 175.30 174.76 1a5r s ILE 71 N 3.23 0.93 0.00 4.11 -4.36 -1.12 -4.93 121.20 119.06 1a5r s ILE 71 Ca 0.80 -2.00 0.00 0.00 -0.26 0.00 0.00 60.65 59.19 1a5r s ILE 71 Cb -0.42 -2.10 0.00 0.00 1.25 0.00 0.00 42.46 41.19 1a5r s ILE 71 CO 0.36 0.00 0.00 0.00 0.24 0.00 0.00 174.94 175.54 1a5r n ALA 72 N -1.23 0.00 -3.08 2.27 0.00 -1.26 -4.91 120.51 112.30 1a5r n ALA 72 Ca -0.18 0.00 -0.23 0.00 0.00 0.00 0.00 53.44 53.03 1a5r n ALA 72 Cb 0.66 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 20.08 1a5r n ALA 72 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 1a5r n ASP 73 N -1.78 2.65 -0.43 0.00 5.68 -1.26 -4.81 116.55 116.59 1a5r n ASP 73 Ca 0.00 -3.33 0.00 0.00 -0.50 0.00 0.00 54.79 50.96 1a5r n ASP 73 Cb 0.00 -0.60 0.00 0.00 -1.14 0.00 0.00 41.12 39.38 1a5r n ASP 73 CO 0.00 0.00 0.00 -0.46 -1.33 0.00 0.00 177.20 175.41 1a5r n ASN 74 N 0.11 0.00 -3.63 -1.12 0.23 -1.26 -4.37 115.26 105.21 1a5r n ASN 74 Ca 0.28 -1.70 -0.29 0.00 -0.53 0.00 0.00 54.58 52.34 1a5r n ASN 74 Cb 0.52 -0.14 -0.08 0.00 -2.08 0.00 0.00 39.78 38.00 1a5r n ASN 74 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 1a5r n HIS 75 N 0.00 3.51 -0.17 -2.53 1.44 -1.26 -4.90 115.22 111.31 1a5r n HIS 75 Ca 0.00 -4.08 -0.08 0.00 -2.01 0.00 0.00 57.72 51.55 1a5r n HIS 75 Cb 0.64 -0.67 0.01 0.00 0.12 0.00 0.00 29.99 30.09 1a5r n HIS 75 CO 0.00 0.00 0.00 1.15 -2.81 0.00 0.00 176.34 174.68 1a5r h THR 76 N 3.55 1.19 -0.46 0.61 2.02 -1.91 -3.10 112.91 114.81 1a5r h THR 76 Ca 0.19 -0.55 -0.14 0.00 0.77 0.00 0.00 66.41 66.68 1a5r h THR 76 Cb 0.69 0.65 -0.01 0.00 -1.74 0.00 0.00 68.15 67.73 1a5r h THR 76 CO 0.85 0.21 -0.24 1.55 0.37 0.00 0.00 175.52 178.26 1a5r h PRO 77 N 0.65 0.98 0.00 6.66 0.14 -1.90 -1.33 132.00 137.19 1a5r h PRO 77 Ca 0.17 -0.44 0.00 0.00 0.14 0.00 0.00 66.00 65.87 1a5r h PRO 77 Cb 0.12 -0.02 0.00 0.00 0.14 0.00 0.00 31.00 31.24 1a5r h PRO 77 CO -0.02 1.11 0.00 1.17 0.14 0.00 0.00 178.00 180.40 1a5r n LYS 78 N -4.12 0.00 -0.24 0.86 4.81 -1.17 -4.26 118.16 114.05 1a5r n LYS 78 Ca -0.00 0.00 0.09 0.00 -0.87 0.00 0.00 58.31 57.52 1a5r n LYS 78 Cb 0.47 -0.47 0.19 0.00 0.02 0.00 0.00 35.03 35.24 1a5r n LYS 78 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96 1a5r n GLU 79 N 0.00 2.20 -0.67 1.64 1.02 -1.25 -4.60 120.64 118.99 1a5r n GLU 79 Ca 0.00 -2.60 0.03 0.00 -0.02 0.00 0.00 57.16 54.57 1a5r n GLU 79 Cb 0.00 -1.61 0.27 0.00 -0.02 0.00 0.00 31.44 30.09 1a5r n GLU 79 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 1a5r n LEU 80 N -0.86 4.57 -0.53 -4.62 4.32 -0.55 -4.39 117.00 114.94 1a5r n LEU 80 Ca 0.17 -3.18 0.08 0.00 -0.02 0.00 0.00 56.01 53.06 1a5r n LEU 80 Cb 0.72 -0.62 0.28 0.00 -1.62 0.00 0.00 43.42 42.18 1a5r n LEU 80 CO 0.08 0.79 0.71 0.61 -1.22 0.00 0.00 177.39 178.36 1a5r n GLY 81 N -0.44 0.30 3.76 -0.72 0.00 -0.91 -4.77 105.19 102.41 1a5r n GLY 81 Ca 0.28 -0.36 -0.40 0.00 0.00 0.00 0.00 46.02 45.54 1a5r n GLY 81 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1a5r s MET 82 N -1.70 4.73 0.00 1.61 -1.94 -1.26 -4.94 119.30 115.79 1a5r s MET 82 Ca 0.27 1.62 0.14 0.00 -1.71 0.00 0.00 55.69 56.01 1a5r s MET 82 Cb 0.14 -3.19 -0.13 0.00 2.01 0.00 0.00 34.83 33.66 1a5r s MET 82 CO 0.20 0.35 0.63 -0.85 -0.01 0.00 0.00 175.02 175.34 1a5r n GLU 83 N 1.26 2.30 0.00 2.03 0.28 -1.26 -4.67 120.64 120.57 1a5r n GLU 83 Ca -0.01 -0.12 0.00 0.00 -0.16 0.00 0.00 57.16 56.87 1a5r n GLU 83 Cb 0.46 -1.17 0.00 0.00 1.43 0.00 0.00 31.44 32.16 1a5r n GLU 83 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 1a5r n GLU 84 N -1.14 0.00 -3.64 3.44 1.02 -1.26 -3.35 120.64 115.71 1a5r n GLU 84 Ca 0.03 -0.07 -0.25 0.00 -0.02 0.00 0.00 57.16 56.86 1a5r n GLU 84 Cb 0.23 -0.30 -0.17 0.00 -0.02 0.00 0.00 31.44 31.18 1a5r n GLU 84 CO 0.00 0.00 0.00 -1.21 1.18 0.00 0.00 177.13 177.10 1a5r s GLU 85 N 0.00 0.08 0.02 3.49 0.41 -1.25 -2.00 118.70 119.45 1a5r s GLU 85 Ca 0.00 0.01 -0.04 0.00 -0.41 0.00 0.00 54.97 54.53 1a5r s GLU 85 Cb 0.00 -1.52 -0.01 0.00 -1.78 0.00 0.00 34.13 30.82 1a5r s GLU 85 CO 0.00 -0.58 0.07 0.34 -0.49 0.00 0.00 175.26 174.60 1a5r s ASP 86 N 2.12 0.15 -0.05 -0.19 -1.08 -0.98 -4.72 116.67 111.93 1a5r s ASP 86 Ca 0.03 -0.43 -0.05 0.00 -0.52 0.00 0.00 52.55 51.58 1a5r s ASP 86 Cb -0.15 0.18 0.01 0.00 -1.46 0.00 0.00 42.92 41.51 1a5r s ASP 86 CO -0.07 -0.41 0.13 0.54 0.52 0.00 0.00 175.17 175.88 1a5r s VAL 87 N -1.91 0.01 -0.07 1.11 0.11 -1.26 -2.34 120.40 116.04 1a5r s VAL 87 Ca -0.11 -0.05 -0.08 0.00 -2.93 0.00 0.00 61.98 58.81 1a5r s VAL 87 Cb -0.06 -0.21 0.02 0.00 -1.53 0.00 0.00 36.38 34.60 1a5r s VAL 87 CO -0.02 -0.03 0.22 -0.63 -3.33 0.00 0.00 175.10 171.32 1a5r s ILE 88 N -0.02 0.02 -0.14 7.04 1.09 -1.11 -4.67 121.20 123.41 1a5r s ILE 88 Ca -0.01 -0.13 -0.00 0.00 -1.10 0.00 0.00 60.65 59.41 1a5r s ILE 88 Cb -0.01 -0.35 -0.01 0.00 -1.06 0.00 0.00 42.46 41.02 1a5r s ILE 88 CO 0.00 -0.07 -0.13 -1.61 -0.10 0.00 0.00 174.94 173.04 1a5r s GLU 89 N -0.18 3.37 -0.01 2.79 2.02 0.62 -1.98 118.70 125.32 1a5r s GLU 89 Ca -0.03 -0.69 0.05 0.00 0.02 0.00 0.00 54.97 54.32 1a5r s GLU 89 Cb -0.03 -2.66 -0.03 0.00 0.10 0.00 0.00 34.13 31.51 1a5r s GLU 89 CO 0.01 0.16 -0.14 0.14 0.02 0.00 0.00 175.26 175.44 1a5r s VAL 90 N 0.49 3.06 -0.37 2.63 -7.23 0.85 0.10 120.40 119.93 1a5r s VAL 90 Ca -0.09 -0.90 -0.08 0.00 -1.81 0.00 0.00 61.98 59.10 1a5r s VAL 90 Cb -0.16 -2.25 0.05 0.00 0.56 0.00 0.00 36.38 34.58 1a5r s VAL 90 CO 0.04 0.46 0.18 -0.31 -0.31 0.00 0.00 175.10 175.17 1a5r s TYR 91 N -0.85 3.29 -0.06 2.82 2.02 -0.18 -2.45 117.35 121.94 1a5r s TYR 91 Ca 0.14 -1.38 -0.02 0.00 -0.37 0.00 0.00 57.07 55.43 1a5r s TYR 91 Cb -0.11 -2.56 -0.04 0.00 -0.40 0.00 0.00 41.96 38.86 1a5r s TYR 91 CO 0.03 -0.76 0.05 -0.65 -1.57 0.00 0.00 175.55 172.66 1a5r s GLN 92 N 1.44 3.08 -0.01 -0.62 -0.21 -1.26 -1.53 119.66 120.54 1a5r s GLN 92 Ca 0.01 -0.39 0.16 0.00 0.02 0.00 0.00 55.36 55.16 1a5r s GLN 92 Cb -0.21 -2.88 -0.22 0.00 1.00 0.00 0.00 33.01 30.71 1a5r s GLN 92 CO 0.03 0.70 0.49 0.39 -2.12 0.00 0.00 175.29 174.78 1a5r n GLU 93 N 1.80 1.02 -5.03 2.91 -0.58 -0.92 -4.60 120.64 115.24 1a5r n GLU 93 Ca -0.17 -0.09 -0.32 0.00 -0.42 0.00 0.00 57.16 56.16 1a5r n GLU 93 Cb 0.54 -1.33 -0.17 0.00 -0.57 0.00 0.00 31.44 29.91 1a5r n GLU 93 CO 0.00 0.00 0.00 -0.65 -0.48 0.00 0.00 177.13 176.00 1a5r s GLN 94 N -2.87 3.05 0.00 3.49 -0.21 -1.26 -4.99 119.66 116.86 1a5r s GLN 94 Ca -0.01 -0.87 0.15 0.00 0.02 0.00 0.00 55.36 54.65 1a5r s GLN 94 Cb 0.11 -2.35 0.38 0.00 1.00 0.00 0.00 33.01 32.15 1a5r s GLN 94 CO 0.67 0.12 1.30 0.25 -2.12 0.00 0.00 175.29 175.51 1a5r n THR 95 N 3.70 0.86 -1.64 -0.19 -2.24 -1.26 -5.00 114.28 108.50 1a5r n THR 95 Ca -0.19 -0.93 0.00 0.00 -2.27 0.00 0.00 64.05 60.66 1a5r n THR 95 Cb 0.53 0.62 0.00 0.00 -2.10 0.00 0.00 70.33 69.37 1a5r n THR 95 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1a5r n GLY 96 N 0.90 5.48 3.24 3.38 0.00 -1.26 -5.18 105.19 111.75 1a5r n GLY 96 Ca 0.15 -1.13 -0.14 0.00 0.00 0.00 0.00 46.02 44.89 1a5r n GLY 96 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1a5r s GLY 97 N 0.00 1.03 0.18 -0.02 0.00 -1.26 -5.01 107.32 102.24 1a5r s GLY 97 Ca 0.00 -1.44 0.21 0.00 0.00 0.00 0.00 44.72 43.49 1a5r s GLY 97 CO 0.00 -1.53 1.64 -2.39 0.00 0.00 0.00 173.10 170.82 1a5r n HIS 98 N -0.05 0.58 -1.76 1.90 1.44 -1.26 -4.76 115.22 111.30 1a5r n HIS 98 Ca -0.11 0.22 -0.31 0.00 -2.01 0.00 0.00 57.72 55.51 1a5r n HIS 98 Cb 0.60 -0.86 0.03 0.00 0.12 0.00 0.00 29.99 29.88 1a5r n HIS 98 CO 0.00 0.00 0.00 -1.54 -2.81 0.00 0.00 176.34 171.99 1a5r s SER 99 N -3.89 5.75 0.20 4.39 1.04 -1.26 -4.96 113.70 114.97 1a5r s SER 99 Ca 0.05 1.58 -0.10 0.00 0.48 0.00 0.00 55.95 57.96 1a5r s SER 99 Cb 0.09 -2.49 0.13 0.00 0.10 0.00 0.00 66.02 63.85 1a5r s SER 99 CO 0.36 -1.19 1.78 0.74 0.98 0.00 0.00 173.24 175.91 1a5r h THR 100 N -0.38 1.24 0.00 2.02 2.02 -2.06 -3.53 112.91 112.22 1a5r h THR 100 Ca -0.44 -0.71 0.00 0.00 0.77 0.00 0.00 66.41 66.03 1a5r h THR 100 Cb 1.20 0.37 0.00 0.00 -1.74 0.00 0.00 68.15 67.98 1a5r h THR 100 CO 0.59 0.29 0.00 0.52 0.37 0.00 0.00 175.52 177.29