#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 0.62 0.41 1.61 1.04 -1.26 -5.03 113.70 111.09 1a5r s SER 0 Ca 0.00 -1.08 0.15 0.00 0.48 0.00 0.00 55.95 55.51 1a5r s SER 0 Cb 0.00 0.20 0.89 0.00 0.10 0.00 0.00 66.02 67.21 1a5r s SER 0 CO 0.00 -0.61 1.90 0.24 0.98 0.00 0.00 173.24 175.75 1a5r h MET 1 N 2.99 0.00 -4.84 4.02 2.86 -1.91 -3.45 114.93 114.60 1a5r h MET 1 Ca -0.35 0.00 -0.41 0.00 -2.06 0.00 0.00 59.70 56.88 1a5r h MET 1 Cb 1.17 0.00 -0.14 0.00 0.06 0.00 0.00 31.60 32.69 1a5r h MET 1 CO 0.64 0.29 -0.54 0.45 1.06 0.00 0.00 176.91 178.80 1a5r s SER 2 N -6.83 1.39 0.26 1.22 0.15 -1.26 -5.03 113.70 103.60 1a5r s SER 2 Ca -0.03 -1.60 -0.04 0.00 0.70 0.00 0.00 55.95 54.98 1a5r s SER 2 Cb 0.14 0.45 0.34 0.00 -1.71 0.00 0.00 66.02 65.25 1a5r s SER 2 CO 0.70 -0.94 1.90 -2.24 1.20 0.00 0.00 173.24 173.85 1a5r h ASP 3 N 2.24 1.06 -3.55 5.45 2.03 -1.99 -3.40 116.42 118.26 1a5r h ASP 3 Ca -0.31 -0.00 -0.52 0.00 -0.73 0.00 0.00 57.03 55.47 1a5r h ASP 3 Cb 1.24 -0.23 0.00 0.00 -0.83 0.00 0.00 39.33 39.51 1a5r h ASP 3 CO 0.47 0.71 0.46 -1.58 -1.03 0.00 0.00 179.24 178.27 1a5r s GLN 4 N -6.07 4.60 0.35 4.15 0.74 -1.26 -4.93 119.66 117.24 1a5r s GLN 4 Ca -0.13 1.68 0.10 0.00 0.05 0.00 0.00 55.36 57.07 1a5r s GLN 4 Cb 0.19 -3.29 0.64 0.00 1.10 0.00 0.00 33.01 31.65 1a5r s GLN 4 CO 0.81 0.08 1.80 0.93 -0.55 0.00 0.00 175.29 178.36 1a5r h GLU 5 N 5.23 0.10 -6.39 1.67 4.39 -2.00 -3.44 114.58 114.14 1a5r h GLU 5 Ca -0.44 -0.04 -0.68 0.00 0.34 0.00 0.00 59.36 58.54 1a5r h GLU 5 Cb 1.21 -0.01 -0.20 0.00 -0.10 0.00 0.00 28.75 29.66 1a5r h GLU 5 CO 0.73 0.45 -0.75 0.00 -1.16 0.00 0.00 179.01 178.28 1a5r s ALA 6 N -4.23 2.82 0.07 3.43 0.00 -1.26 -4.93 121.76 117.67 1a5r s ALA 6 Ca -0.04 -1.07 0.05 0.00 0.00 0.00 0.00 51.96 50.90 1a5r s ALA 6 Cb 0.14 -0.97 -0.04 0.00 0.00 0.00 0.00 23.12 22.25 1a5r s ALA 6 CO 0.74 0.59 -0.05 0.15 0.00 0.00 0.00 175.76 177.19 1a5r s LYS 7 N -1.33 2.39 0.58 0.00 -0.14 -1.26 -5.08 119.74 114.90 1a5r s LYS 7 Ca 0.15 -0.88 -0.20 0.00 -1.36 0.00 0.00 55.97 53.69 1a5r s LYS 7 Cb -0.11 -2.44 -0.04 0.00 -1.68 0.00 0.00 37.83 33.56 1a5r s LYS 7 CO 0.06 0.54 1.25 -1.25 -0.76 0.00 0.00 175.35 175.19 1a5r s PRO 8 N -2.06 3.02 0.42 -1.68 0.05 -1.26 -4.90 135.00 128.58 1a5r s PRO 8 Ca 0.22 1.95 0.11 0.00 0.05 0.00 0.00 61.00 63.33 1a5r s PRO 8 Cb -0.11 -2.03 0.89 0.00 0.05 0.00 0.00 34.50 33.29 1a5r s PRO 8 CO 0.14 -1.20 1.98 0.66 0.05 0.00 0.00 177.00 178.62 1a5r h SER 9 N 1.07 0.20 -0.16 6.66 4.64 -1.99 -2.53 113.55 121.45 1a5r h SER 9 Ca -0.51 -0.03 -0.10 0.00 -0.47 0.00 0.00 61.79 60.68 1a5r h SER 9 Cb 1.30 -0.05 -0.01 0.00 -0.31 0.00 0.00 62.40 63.32 1a5r h SER 9 CO 0.56 0.30 -0.23 0.74 -0.87 0.00 0.00 176.83 177.33 1a5r h THR 10 N 0.21 1.27 -1.00 2.95 2.02 -1.99 -2.91 112.91 113.46 1a5r h THR 10 Ca 0.05 -1.28 0.02 0.00 0.77 0.00 0.00 66.41 65.97 1a5r h THR 10 Cb 0.26 1.27 -0.05 0.00 -1.74 0.00 0.00 68.15 67.89 1a5r h THR 10 CO 0.01 0.42 0.66 -0.08 0.37 0.00 0.00 175.52 176.90 1a5r h GLU 11 N 0.53 1.29 -5.37 6.66 4.57 -1.82 -3.38 114.58 117.07 1a5r h GLU 11 Ca 0.08 -0.08 -0.62 0.00 -1.18 0.00 0.00 59.36 57.56 1a5r h GLU 11 Cb 0.68 -0.29 -0.13 0.00 -0.16 0.00 0.00 28.75 28.85 1a5r h GLU 11 CO 0.05 0.85 0.01 0.34 -1.18 0.00 0.00 179.01 179.09 1a5r s ASP 12 N -6.10 6.43 0.24 1.04 2.15 -1.10 -4.94 116.67 114.39 1a5r s ASP 12 Ca -0.13 0.44 -0.04 0.00 0.43 0.00 0.00 52.55 53.25 1a5r s ASP 12 Cb 0.18 -2.29 0.27 0.00 -0.30 0.00 0.00 42.92 40.78 1a5r s ASP 12 CO 0.82 -0.35 1.75 -0.07 -0.17 0.00 0.00 175.17 177.15 1a5r h LEU 13 N 8.89 0.86 0.00 -1.34 3.38 -1.79 -3.47 115.31 121.84 1a5r h LEU 13 Ca -0.28 -0.20 0.00 0.00 0.09 0.00 0.00 57.88 57.49 1a5r h LEU 13 Cb 1.13 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 41.66 1a5r h LEU 13 CO 0.74 0.89 0.00 0.61 0.09 0.00 0.00 178.44 180.77 1a5r n GLY 14 N -0.66 -1.18 3.23 0.83 0.00 -1.26 -4.75 105.19 101.40 1a5r n GLY 14 Ca 0.03 -1.25 -0.34 0.00 0.00 0.00 0.00 46.02 44.46 1a5r n GLY 14 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1a5r s ASP 15 N -4.00 3.89 -0.22 1.61 -1.08 -1.26 -5.09 116.67 110.52 1a5r s ASP 15 Ca 0.00 -0.54 -0.23 0.00 -0.52 0.00 0.00 52.55 51.26 1a5r s ASP 15 Cb 0.00 -1.64 -0.01 0.00 -1.46 0.00 0.00 42.92 39.81 1a5r s ASP 15 CO 0.00 -0.02 0.75 -0.54 0.52 0.00 0.00 175.17 175.88 1a5r s LYS 16 N 1.40 4.20 -0.15 4.34 -0.14 -1.26 -5.03 119.74 123.09 1a5r s LYS 16 Ca 0.05 0.82 0.02 0.00 -1.36 0.00 0.00 55.97 55.50 1a5r s LYS 16 Cb -0.14 -3.61 0.01 0.00 -1.68 0.00 0.00 37.83 32.41 1a5r s LYS 16 CO -0.07 -0.39 -0.21 0.21 -0.76 0.00 0.00 175.35 174.13 1a5r s LYS 17 N 2.41 2.99 0.45 1.68 2.20 -1.26 -4.98 119.74 123.24 1a5r s LYS 17 Ca 0.33 -0.84 0.19 0.00 -0.36 0.00 0.00 55.97 55.29 1a5r s LYS 17 Cb -0.16 -2.47 1.08 0.00 -1.51 0.00 0.00 37.83 34.78 1a5r s LYS 17 CO 0.09 -0.08 1.97 0.93 -0.36 0.00 0.00 175.35 177.90 1a5r h GLU 18 N 7.53 0.00 0.00 4.03 4.39 -1.94 -3.47 114.58 125.11 1a5r h GLU 18 Ca -0.37 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.33 1a5r h GLU 18 Cb 1.17 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.82 1a5r h GLU 18 CO 0.58 0.22 0.00 0.41 -1.16 0.00 0.00 179.01 179.06 1a5r n GLY 19 N -0.67 -0.56 0.93 -3.84 0.00 -1.26 -4.96 105.19 94.83 1a5r n GLY 19 Ca -0.02 -0.66 0.05 0.00 0.00 0.00 0.00 46.02 45.39 1a5r n GLY 19 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1a5r n GLU 20 N 0.00 2.38 -4.61 1.61 0.28 -1.26 -4.86 120.64 114.18 1a5r n GLU 20 Ca 0.00 -1.42 -0.34 0.00 -0.16 0.00 0.00 57.16 55.24 1a5r n GLU 20 Cb 0.00 -1.59 -0.11 0.00 1.43 0.00 0.00 31.44 31.17 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 -1.69 2.93 0.39 -1.84 2.02 -1.26 -3.25 117.35 114.65 1a5r s TYR 21 Ca 0.25 0.02 0.08 0.00 -0.37 0.00 0.00 57.07 57.05 1a5r s TYR 21 Cb 0.17 -1.70 -0.03 0.00 -0.40 0.00 0.00 41.96 40.00 1a5r s TYR 21 CO 0.12 0.34 0.31 0.96 -1.57 0.00 0.00 175.55 175.71 1a5r s ILE 22 N -0.83 2.82 -0.86 2.71 -0.00 0.31 -4.70 121.20 120.66 1a5r s ILE 22 Ca 0.13 -1.43 -0.17 0.00 -0.00 0.00 0.00 60.65 59.18 1a5r s ILE 22 Cb -0.11 -3.03 0.16 0.00 -0.00 0.00 0.00 42.46 39.48 1a5r s ILE 22 CO 0.02 -0.05 0.95 -0.75 -0.00 0.00 0.00 174.94 175.11 1a5r s LYS 23 N -4.05 3.54 -0.20 0.37 2.20 -0.87 -1.71 119.74 119.03 1a5r s LYS 23 Ca 0.45 -1.96 -0.07 0.00 -0.36 0.00 0.00 55.97 54.03 1a5r s LYS 23 Cb -0.03 -4.66 -0.03 0.00 -1.51 0.00 0.00 37.83 31.60 1a5r s LYS 23 CO 0.26 -1.57 0.05 -1.17 -0.36 0.00 0.00 175.35 172.56 1a5r s LEU 24 N 1.78 3.55 -0.07 5.43 2.96 0.56 -2.11 118.68 130.78 1a5r s LEU 24 Ca 0.25 -0.08 0.03 0.00 -0.22 0.00 0.00 54.13 54.11 1a5r s LEU 24 Cb -0.09 -1.91 0.01 0.00 0.50 0.00 0.00 46.19 44.70 1a5r s LEU 24 CO -0.07 0.09 -0.15 -1.59 -1.32 0.00 0.00 176.35 173.30 1a5r s LYS 25 N 0.88 2.04 -0.05 1.98 -2.85 -1.09 -2.60 119.74 118.05 1a5r s LYS 25 Ca 0.03 -0.53 0.05 0.00 -1.00 0.00 0.00 55.97 54.52 1a5r s LYS 25 Cb -0.14 -1.63 -0.01 0.00 -2.06 0.00 0.00 37.83 33.99 1a5r s LYS 25 CO 0.02 0.06 -0.21 0.14 0.10 0.00 0.00 175.35 175.46 1a5r s VAL 26 N 0.60 1.76 0.17 1.79 -7.23 -0.68 -2.58 120.40 114.23 1a5r s VAL 26 Ca -0.15 -0.90 0.09 0.00 -1.81 0.00 0.00 61.98 59.20 1a5r s VAL 26 Cb -0.16 -1.50 -0.04 0.00 0.56 0.00 0.00 36.38 35.23 1a5r s VAL 26 CO 0.05 0.50 -0.19 0.27 -0.31 0.00 0.00 175.10 175.41 1a5r s ILE 27 N -0.07 1.89 0.13 -0.62 -4.36 -0.89 -2.42 121.20 114.86 1a5r s ILE 27 Ca -0.04 -1.91 0.08 0.00 -0.26 0.00 0.00 60.65 58.52 1a5r s ILE 27 Cb -0.13 -1.87 -0.04 0.00 1.25 0.00 0.00 42.46 41.68 1a5r s ILE 27 CO 0.03 -0.27 -0.11 -0.83 0.24 0.00 0.00 174.94 174.01 1a5r s GLY 28 N -2.62 1.76 0.66 6.27 0.00 -0.78 0.45 107.32 113.07 1a5r s GLY 28 Ca 0.16 -1.32 0.27 0.00 0.00 0.00 0.00 44.72 43.83 1a5r s GLY 28 CO 0.07 -1.31 1.84 -1.61 0.00 0.00 0.00 173.10 172.09 1a5r h GLN 29 N 3.42 0.00 -0.87 2.90 4.15 -1.69 0.55 115.11 123.56 1a5r h GLN 29 Ca -0.48 0.00 0.00 0.00 0.77 0.00 0.00 58.65 58.94 1a5r h GLN 29 Cb 1.18 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.87 1a5r h GLN 29 CO 0.52 0.00 0.00 -0.40 -1.93 0.00 0.00 178.83 177.02 1a5r n ASP 30 N -2.89 1.03 -3.30 -0.69 5.68 -1.26 -4.77 116.55 110.35 1a5r n ASP 30 Ca -0.01 -1.67 -0.19 0.00 -0.50 0.00 0.00 54.79 52.42 1a5r n ASP 30 Cb 0.45 -0.42 0.08 0.00 -1.14 0.00 0.00 41.12 40.09 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 0.14 -4.22 -4.57 -1.12 7.64 0.16 -4.99 113.62 106.66 1a5r n SER 31 Ca 0.00 -0.53 -0.34 0.00 1.01 0.00 0.00 58.87 59.01 1a5r n SER 31 Cb 0.23 -4.72 -0.11 0.00 -1.01 0.00 0.00 64.21 58.61 1a5r n SER 31 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1a5r s SER 32 N -3.73 5.07 -0.13 6.43 0.01 -1.04 -4.95 113.70 115.36 1a5r s SER 32 Ca 0.29 -0.02 0.02 0.00 1.31 0.00 0.00 55.95 57.55 1a5r s SER 32 Cb -0.13 -1.75 0.00 0.00 0.21 0.00 0.00 66.02 64.36 1a5r s SER 32 CO 0.67 0.22 -0.20 -0.70 0.41 0.00 0.00 173.24 173.64 1a5r s GLU 33 N 0.08 3.11 -0.38 12.44 2.12 -1.26 -1.86 118.70 132.95 1a5r s GLU 33 Ca 0.01 -0.82 0.02 0.00 0.36 0.00 0.00 54.97 54.54 1a5r s GLU 33 Cb -0.13 -2.46 0.11 0.00 0.26 0.00 0.00 34.13 31.91 1a5r s GLU 33 CO 0.02 0.07 0.15 0.42 -0.54 0.00 0.00 175.26 175.38 1a5r s ILE 34 N 0.63 1.54 -0.30 -3.70 -1.09 -1.02 -5.02 121.20 112.24 1a5r s ILE 34 Ca -0.11 -2.18 -0.09 0.00 -2.23 0.00 0.00 60.65 56.05 1a5r s ILE 34 Cb -0.16 -2.12 -0.00 0.00 -1.58 0.00 0.00 42.46 38.60 1a5r s ILE 34 CO 0.02 -0.74 0.13 -1.00 -1.23 0.00 0.00 174.94 172.12 1a5r s HIS 35 N 0.86 3.16 0.25 3.97 3.76 -1.26 -1.69 115.29 124.34 1a5r s HIS 35 Ca 0.13 -0.71 -0.21 0.00 -0.15 0.00 0.00 55.06 54.11 1a5r s HIS 35 Cb -0.21 -2.32 0.05 0.00 1.11 0.00 0.00 32.58 31.21 1a5r s HIS 35 CO -0.11 -0.50 0.85 -0.59 -0.85 0.00 0.00 174.74 173.54 1a5r s PHE 36 N 1.57 -0.08 -0.09 1.40 -0.71 -1.07 -5.00 117.98 114.00 1a5r s PHE 36 Ca 0.04 -0.37 0.00 0.00 -1.04 0.00 0.00 56.93 55.56 1a5r s PHE 36 Cb -0.17 0.71 -0.03 0.00 -1.21 0.00 0.00 43.02 42.32 1a5r s PHE 36 CO 0.05 -1.14 -0.07 0.15 -1.34 0.00 0.00 175.22 172.86 1a5r s LYS 37 N -3.20 2.94 0.46 1.99 1.02 -1.25 -0.33 119.74 121.37 1a5r s LYS 37 Ca 0.14 -0.57 0.03 0.00 0.02 0.00 0.00 55.97 55.59 1a5r s LYS 37 Cb -0.04 -2.63 -0.01 0.00 -0.52 0.00 0.00 37.83 34.63 1a5r s LYS 37 CO 0.06 0.55 0.10 0.08 -0.92 0.00 0.00 175.35 175.23 1a5r s VAL 38 N -0.51 0.65 -0.08 3.17 1.01 -0.69 -4.79 120.40 119.16 1a5r s VAL 38 Ca 0.07 -2.00 -0.05 0.00 0.00 0.00 0.00 61.98 60.00 1a5r s VAL 38 Cb -0.12 -2.19 -0.04 0.00 0.00 0.00 0.00 36.38 34.03 1a5r s VAL 38 CO 0.02 0.00 0.14 -1.59 0.00 0.00 0.00 175.10 173.67 1a5r s LYS 39 N -3.73 3.39 -0.60 2.72 -2.85 -1.26 0.11 119.74 117.53 1a5r s LYS 39 Ca 0.15 -0.22 0.05 0.00 -1.00 0.00 0.00 55.97 54.95 1a5r s LYS 39 Cb 0.01 -3.12 0.34 0.00 -2.06 0.00 0.00 37.83 32.99 1a5r s LYS 39 CO 0.10 0.74 0.98 -1.33 0.10 0.00 0.00 175.35 175.95 1a5r n MET 40 N 1.67 3.32 -0.01 1.78 2.81 -1.20 -4.68 117.12 120.82 1a5r n MET 40 Ca -0.17 -4.85 0.10 0.00 -1.81 0.00 0.00 57.70 50.96 1a5r n MET 40 Cb 0.54 -2.25 -0.14 0.00 -0.71 0.00 0.00 33.22 30.66 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 -0.20 0.00 -4.43 2.03 -1.04 -1.26 -4.98 114.28 104.41 1a5r n THR 41 Ca 0.32 -0.31 -0.21 0.00 -2.04 0.00 0.00 64.05 61.81 1a5r n THR 41 Cb 0.38 0.38 -0.06 0.00 -1.82 0.00 0.00 70.33 69.22 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 -1.92 0.00 -0.52 12.58 -2.24 -1.26 -5.11 114.28 115.80 1a5r n THR 42 Ca -0.01 -1.92 -0.24 0.00 -2.27 0.00 0.00 64.05 59.60 1a5r n THR 42 Cb 0.44 0.66 0.18 0.00 -2.10 0.00 0.00 70.33 69.50 1a5r n THR 42 CO 0.00 0.00 0.00 1.41 -0.57 0.00 0.00 175.07 175.91 1a5r n HIS 43 N -0.77 -2.26 1.92 4.78 8.25 -1.26 -4.76 115.22 121.11 1a5r n HIS 43 Ca -0.06 -0.09 0.00 0.00 -0.26 0.00 0.00 57.72 57.31 1a5r n HIS 43 Cb 0.50 -1.44 0.00 0.00 1.12 0.00 0.00 29.99 30.17 1a5r n HIS 43 CO 0.00 0.00 0.00 1.47 0.64 0.00 0.00 176.34 178.45 1a5r n LEU 44 N -2.17 0.05 -0.33 2.41 -0.00 -1.26 -3.94 117.00 111.76 1a5r n LEU 44 Ca 0.05 -0.02 -0.04 0.00 -0.00 0.00 0.00 56.01 56.00 1a5r n LEU 44 Cb 0.48 -0.02 0.09 0.00 -0.00 0.00 0.00 43.42 43.96 1a5r n LEU 44 CO 0.36 0.01 1.21 0.50 -0.00 0.00 0.00 177.39 179.47 1a5r h LYS 45 N 0.00 1.20 -0.98 1.47 3.64 -1.86 -2.33 116.57 117.71 1a5r h LYS 45 Ca 0.00 -0.10 0.01 0.00 -1.27 0.00 0.00 60.65 59.28 1a5r h LYS 45 Cb 0.02 -0.25 -0.05 0.00 -0.41 0.00 0.00 32.23 31.54 1a5r h LYS 45 CO 0.00 0.83 0.63 0.87 -2.27 0.00 0.00 179.45 179.52 1a5r h LYS 46 N 1.22 1.30 0.12 1.90 1.79 -1.92 1.29 116.57 122.26 1a5r h LYS 46 Ca 0.32 -0.09 -0.01 0.00 -2.18 0.00 0.00 60.65 58.69 1a5r h LYS 46 Cb -0.06 -0.29 0.00 0.00 -1.58 0.00 0.00 32.23 30.30 1a5r h LYS 46 CO -0.06 0.87 -0.06 1.25 -1.08 0.00 0.00 179.45 180.37 1a5r h LEU 47 N 1.33 -0.14 -0.06 2.94 7.12 -1.76 -3.06 115.31 121.68 1a5r h LEU 47 Ca 0.36 -0.39 -0.22 0.00 0.13 0.00 0.00 57.88 57.76 1a5r h LEU 47 Cb -0.13 0.04 -0.02 0.00 -0.53 0.00 0.00 40.66 40.02 1a5r h LEU 47 CO -0.07 0.36 -1.01 0.07 -0.13 0.00 0.00 178.44 177.66 1a5r h LYS 48 N -0.69 0.08 -0.13 1.25 5.09 -1.36 -2.96 116.57 117.84 1a5r h LYS 48 Ca -0.02 -0.12 0.00 0.00 0.09 0.00 0.00 60.65 60.60 1a5r h LYS 48 Cb 0.52 0.04 -0.01 0.00 0.10 0.00 0.00 32.23 32.89 1a5r h LYS 48 CO 0.03 1.01 0.09 1.49 -2.09 0.00 0.00 179.45 179.98 1a5r h GLU 49 N 0.03 0.17 -0.81 0.07 4.81 0.16 1.54 114.58 120.55 1a5r h GLU 49 Ca -0.04 -0.01 -0.00 0.00 -0.13 0.00 0.00 59.36 59.18 1a5r h GLU 49 Cb 1.73 -0.04 -0.04 0.00 0.63 0.00 0.00 28.75 31.03 1a5r h GLU 49 CO 0.14 0.12 0.50 0.77 -0.73 0.00 0.00 179.01 179.81 1a5r h SER 50 N 0.18 0.96 -0.79 1.04 0.02 -1.62 -0.55 113.55 112.78 1a5r h SER 50 Ca 0.05 -0.05 -0.05 0.00 -0.84 0.00 0.00 61.79 60.90 1a5r h SER 50 Cb -0.02 -0.24 -0.03 0.00 0.14 0.00 0.00 62.40 62.24 1a5r h SER 50 CO -0.01 0.73 0.31 0.22 -1.14 0.00 0.00 176.83 176.93 1a5r h TYR 51 N 1.11 1.22 0.00 3.45 3.20 -1.12 -1.47 116.97 123.36 1a5r h TYR 51 Ca 0.29 -0.10 -0.00 0.00 3.14 0.00 0.00 58.73 62.07 1a5r h TYR 51 Cb -0.07 -0.36 0.00 0.00 1.54 0.00 0.00 36.73 37.84 1a5r h TYR 51 CO -0.01 0.93 -0.00 0.00 -1.64 0.00 0.00 178.16 177.44 1a5r h GLN 53 N -0.45 0.80 0.00 0.00 4.20 -1.15 2.11 115.11 120.62 1a5r h GLN 53 Ca -0.00 -0.43 -0.06 0.00 0.06 0.00 0.00 58.65 58.22 1a5r h GLN 53 Cb 0.45 0.02 -0.01 0.00 0.30 0.00 0.00 27.48 28.24 1a5r h GLN 53 CO 0.00 1.07 -0.29 0.07 -0.67 0.00 0.00 178.83 179.01 1a5r h ARG 54 N 0.65 0.00 0.00 1.46 0.11 -1.35 -3.39 114.38 111.87 1a5r h ARG 54 Ca 0.05 0.00 -0.02 0.00 0.10 0.00 0.00 59.98 60.11 1a5r h ARG 54 Cb 0.99 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 32.06 1a5r h ARG 54 CO 0.09 0.29 -0.70 1.04 0.10 0.00 0.00 179.97 180.80 1a5r n GLN 55 N -3.54 0.03 -3.30 0.08 6.02 -0.91 -5.08 117.38 110.68 1a5r n GLN 55 Ca -0.00 0.01 0.03 0.00 -0.01 0.00 0.00 57.00 57.03 1a5r n GLN 55 Cb 0.44 -0.56 -0.04 0.00 1.02 0.00 0.00 30.24 31.10 1a5r n GLN 55 CO 0.00 0.00 0.00 0.20 -1.01 0.00 0.00 177.06 176.25 1a5r s GLY 56 N -4.65 0.14 0.15 1.08 0.00 0.69 -5.03 107.32 99.70 1a5r s GLY 56 Ca -0.02 3.45 -0.31 0.00 0.00 0.00 0.00 44.72 47.84 1a5r s GLY 56 CO 0.03 3.27 1.38 0.54 0.00 0.00 0.00 173.10 178.32 1a5r s VAL 57 N 2.10 3.21 -0.37 1.40 0.11 0.04 -4.45 120.40 122.44 1a5r s VAL 57 Ca -0.01 0.91 0.20 0.00 -2.93 0.00 0.00 61.98 60.14 1a5r s VAL 57 Cb -0.03 -3.58 0.20 0.00 -1.53 0.00 0.00 36.38 31.44 1a5r s VAL 57 CO -0.16 0.09 1.61 -2.65 -3.33 0.00 0.00 175.10 170.66 1a5r n PRO 58 N 3.48 0.14 -0.02 1.54 -0.02 -1.26 -3.02 135.00 135.84 1a5r n PRO 58 Ca 0.10 0.55 0.21 0.00 -2.02 0.00 0.00 63.50 62.34 1a5r n PRO 58 Cb 0.42 -1.88 0.68 0.00 -0.02 0.00 0.00 33.50 32.70 1a5r n PRO 58 CO 0.00 0.00 0.00 0.52 1.98 0.00 0.00 175.50 178.00 1a5r h MET 59 N 0.00 0.02 0.00 -0.52 2.86 -1.90 -3.23 114.93 112.16 1a5r h MET 59 Ca 0.00 -0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 1a5r h MET 59 Cb 0.11 -0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.77 1a5r h MET 59 CO 0.00 0.01 -0.48 0.27 1.06 0.00 0.00 176.91 177.77 1a5r n ASN 60 N -4.37 2.42 0.00 1.22 0.23 -1.17 -4.97 115.26 108.62 1a5r n ASN 60 Ca 0.11 -0.12 0.00 0.00 -0.53 0.00 0.00 54.58 54.04 1a5r n ASN 60 Cb 0.63 0.72 0.00 0.00 -2.08 0.00 0.00 39.78 39.06 1a5r n ASN 60 CO 0.00 0.00 0.00 -1.20 -0.93 0.00 0.00 177.26 175.13 1a5r n SER 61 N -0.97 0.00 -4.88 0.53 7.64 -1.22 -4.90 113.62 109.83 1a5r n SER 61 Ca 0.00 0.00 -0.32 0.00 1.01 0.00 0.00 58.87 59.56 1a5r n SER 61 Cb 0.00 0.00 -0.05 0.00 -1.01 0.00 0.00 64.21 63.15 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 -2.24 4.21 0.02 -3.43 1.02 -1.25 -1.78 118.68 115.24 1a5r s LEU 62 Ca 0.00 0.85 0.05 0.00 0.02 0.00 0.00 54.13 55.05 1a5r s LEU 62 Cb 0.00 -3.53 -0.02 0.00 0.02 0.00 0.00 46.19 42.66 1a5r s LEU 62 CO 0.00 -0.02 -0.16 -0.60 0.02 0.00 0.00 176.35 175.59 1a5r s ARG 63 N -2.67 1.13 -0.20 1.70 3.52 0.12 -4.01 118.95 118.54 1a5r s ARG 63 Ca 0.44 -0.72 -0.02 0.00 -0.13 0.00 0.00 55.73 55.30 1a5r s ARG 63 Cb -0.12 -1.15 -0.00 0.00 -1.56 0.00 0.00 34.95 32.13 1a5r s ARG 63 CO 0.22 0.30 -0.09 -0.06 -0.81 0.00 0.00 175.30 174.85 1a5r s PHE 64 N -0.66 2.90 -0.16 5.12 0.40 -1.26 -1.04 117.98 123.28 1a5r s PHE 64 Ca 0.04 -1.13 -0.05 0.00 -0.60 0.00 0.00 56.93 55.19 1a5r s PHE 64 Cb -0.07 -2.04 -0.04 0.00 0.51 0.00 0.00 43.02 41.38 1a5r s PHE 64 CO 0.01 -0.61 0.03 -1.17 0.70 0.00 0.00 175.22 174.18 1a5r s LEU 65 N 1.37 3.64 0.00 -0.37 2.96 0.27 -2.74 118.68 123.82 1a5r s LEU 65 Ca 0.05 0.05 0.00 0.00 -0.22 0.00 0.00 54.13 54.00 1a5r s LEU 65 Cb -0.14 -1.89 0.00 0.00 0.50 0.00 0.00 46.19 44.66 1a5r s LEU 65 CO -0.06 0.21 0.00 0.33 -1.32 0.00 0.00 176.35 175.52 1a5r n PHE 66 N 3.26 0.00 0.31 5.38 -0.00 -1.11 0.97 117.46 126.27 1a5r n PHE 66 Ca -0.17 0.00 0.16 0.00 -0.00 0.00 0.00 57.45 57.44 1a5r n PHE 66 Cb 0.53 0.00 0.63 0.00 -0.00 0.00 0.00 39.48 40.64 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 -0.00 -1.94 -3.41 114.58 105.09 1a5r h GLU 67 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.36 1a5r h GLU 67 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 28.75 1a5r h GLU 67 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 179.01 179.42 1a5r n GLY 68 N 0.03 0.27 3.52 1.06 0.00 -1.26 -5.15 105.19 103.67 1a5r n GLY 68 Ca 0.01 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.78 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 1.81 0.13 1.61 -2.07 -1.26 -5.03 119.66 114.85 1a5r s GLN 69 Ca 0.00 -1.79 -0.31 0.00 -1.82 0.00 0.00 55.36 51.44 1a5r s GLN 69 Cb 0.00 -1.80 -0.10 0.00 -1.09 0.00 0.00 33.01 30.02 1a5r s GLN 69 CO 0.00 0.25 1.76 0.50 -1.32 0.00 0.00 175.29 176.48 1a5r s ARG 70 N -3.57 4.15 0.50 9.60 3.52 -1.26 -2.76 118.95 129.12 1a5r s ARG 70 Ca 0.31 2.53 0.04 0.00 -0.13 0.00 0.00 55.73 58.49 1a5r s ARG 70 Cb -0.02 -3.46 -0.00 0.00 -1.56 0.00 0.00 34.95 29.91 1a5r s ARG 70 CO 0.16 -0.79 0.20 0.96 -0.81 0.00 0.00 175.30 175.02 1a5r s ILE 71 N 2.28 1.62 0.00 4.11 -4.36 -1.11 -4.93 121.20 118.81 1a5r s ILE 71 Ca 0.78 -1.74 0.00 0.00 -0.26 0.00 0.00 60.65 59.43 1a5r s ILE 71 Cb -0.45 -2.36 0.00 0.00 1.25 0.00 0.00 42.46 40.90 1a5r s ILE 71 CO 0.34 0.00 0.00 0.00 0.24 0.00 0.00 174.94 175.52 1a5r n ALA 72 N -1.45 0.00 -1.30 2.27 0.00 -1.26 -4.91 120.51 113.86 1a5r n ALA 72 Ca -0.08 0.00 0.08 0.00 0.00 0.00 0.00 53.44 53.44 1a5r n ALA 72 Cb 0.65 0.00 0.17 0.00 0.00 0.00 0.00 19.45 20.27 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 -1.39 2.08 -0.91 0.00 5.68 -1.26 -4.69 116.55 116.07 1a5r n ASP 73 Ca 0.00 -3.44 0.05 0.00 -0.50 0.00 0.00 54.79 50.90 1a5r n ASP 73 Cb 0.00 -0.47 0.12 0.00 -1.14 0.00 0.00 41.12 39.62 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 -1.30 1.37 -3.85 -1.12 0.23 -1.26 -4.27 115.26 105.06 1a5r n ASN 74 Ca 0.17 -2.97 -0.30 0.00 -0.53 0.00 0.00 54.58 50.95 1a5r n ASN 74 Cb 0.66 -0.41 -0.15 0.00 -2.08 0.00 0.00 39.78 37.81 1a5r n ASN 74 CO 0.00 0.00 0.00 -1.38 -0.93 0.00 0.00 177.26 174.95 1a5r s HIS 75 N -1.73 2.59 -0.12 -2.53 -3.43 -1.26 -4.96 115.29 103.84 1a5r s HIS 75 Ca 0.34 -2.35 -0.04 0.00 -0.80 0.00 0.00 55.06 52.20 1a5r s HIS 75 Cb 0.35 -2.24 -0.02 0.00 -1.43 0.00 0.00 32.58 29.23 1a5r s HIS 75 CO -0.10 -0.89 -0.03 1.15 -2.00 0.00 0.00 174.74 172.88 1a5r h THR 76 N 6.37 0.07 -0.27 -5.38 2.02 -1.91 -3.33 112.91 110.48 1a5r h THR 76 Ca -0.08 -1.06 0.04 0.00 0.77 0.00 0.00 66.41 66.07 1a5r h THR 76 Cb 1.00 0.15 -0.01 0.00 -1.74 0.00 0.00 68.15 67.54 1a5r h THR 76 CO 0.50 0.02 0.18 -0.65 0.37 0.00 0.00 175.52 175.95 1a5r h PRO 77 N -1.00 0.21 0.00 6.66 0.11 -1.94 -1.69 132.00 134.35 1a5r h PRO 77 Ca -0.01 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 66.09 1a5r h PRO 77 Cb 0.21 -0.05 0.00 0.00 0.11 0.00 0.00 31.00 31.27 1a5r h PRO 77 CO -0.00 0.14 0.00 1.17 -0.21 0.00 0.00 178.00 179.09 1a5r n LYS 78 N -4.49 0.00 -0.30 1.05 3.00 -1.26 -4.46 118.16 111.70 1a5r n LYS 78 Ca 0.02 0.00 0.07 0.00 -0.00 0.00 0.00 58.31 58.41 1a5r n LYS 78 Cb 0.19 -0.29 0.22 0.00 0.00 0.00 0.00 35.03 35.16 1a5r n LYS 78 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.40 177.79 1a5r n GLU 79 N 0.00 2.98 -0.68 1.64 1.02 -1.26 -4.42 120.64 119.92 1a5r n GLU 79 Ca 0.00 -2.37 0.07 0.00 -0.02 0.00 0.00 57.16 54.83 1a5r n GLU 79 Cb 0.00 -1.48 0.32 0.00 -0.02 0.00 0.00 31.44 30.26 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 0.63 4.82 -0.37 -4.62 4.32 -0.66 -4.48 117.00 116.64 1a5r n LEU 80 Ca 0.17 -3.03 0.03 0.00 -0.02 0.00 0.00 56.01 53.17 1a5r n LEU 80 Cb 0.59 -0.62 0.10 0.00 -1.62 0.00 0.00 43.42 41.86 1a5r n LEU 80 CO 0.12 0.68 0.58 0.61 -1.22 0.00 0.00 177.39 178.17 1a5r n GLY 81 N -0.05 -0.07 3.81 -0.72 0.00 -1.07 -4.79 105.19 102.29 1a5r n GLY 81 Ca 0.26 -0.22 -0.33 0.00 0.00 0.00 0.00 46.02 45.73 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 -1.74 3.84 -0.08 1.61 -1.94 -1.26 -4.99 119.30 114.74 1a5r s MET 82 Ca 0.14 1.22 0.03 0.00 -1.71 0.00 0.00 55.69 55.37 1a5r s MET 82 Cb 0.07 -2.11 -0.07 0.00 2.01 0.00 0.00 34.83 34.73 1a5r s MET 82 CO 0.10 -0.38 -0.04 -0.85 -0.01 0.00 0.00 175.02 173.84 1a5r n GLU 83 N -1.15 1.28 0.00 2.03 0.28 -1.26 -4.84 120.64 116.98 1a5r n GLU 83 Ca 0.08 0.03 0.00 0.00 -0.16 0.00 0.00 57.16 57.11 1a5r n GLU 83 Cb 0.53 -1.18 0.00 0.00 1.43 0.00 0.00 31.44 32.22 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 -2.56 0.09 -3.35 3.44 1.02 -1.26 -3.24 120.64 114.78 1a5r n GLU 84 Ca -0.14 -0.38 -0.25 0.00 -0.02 0.00 0.00 57.16 56.37 1a5r n GLU 84 Cb 0.69 -0.53 -0.09 0.00 -0.02 0.00 0.00 31.44 31.49 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 -0.04 0.83 0.12 3.49 2.02 -1.26 -2.04 118.70 121.82 1a5r s GLU 85 Ca 0.00 -1.82 0.07 0.00 0.02 0.00 0.00 54.97 53.25 1a5r s GLU 85 Cb 0.00 -1.25 -0.04 0.00 0.10 0.00 0.00 34.13 32.94 1a5r s GLU 85 CO 0.00 -1.34 -0.10 0.34 0.02 0.00 0.00 175.26 174.18 1a5r s ASP 86 N 0.39 4.36 -0.02 -0.19 -1.08 -0.89 -4.90 116.67 114.33 1a5r s ASP 86 Ca 0.29 -0.42 -0.02 0.00 -0.52 0.00 0.00 52.55 51.88 1a5r s ASP 86 Cb -0.02 -0.81 0.01 0.00 -1.46 0.00 0.00 42.92 40.63 1a5r s ASP 86 CO -0.14 0.17 0.07 0.54 0.52 0.00 0.00 175.17 176.32 1a5r s VAL 87 N -1.28 0.00 0.01 1.11 0.11 -1.26 -2.66 120.40 116.42 1a5r s VAL 87 Ca 0.22 -0.03 0.00 0.00 -2.93 0.00 0.00 61.98 59.24 1a5r s VAL 87 Cb -0.11 -0.11 -0.01 0.00 -1.53 0.00 0.00 36.38 34.63 1a5r s VAL 87 CO 0.14 -0.01 -0.02 -0.63 -3.33 0.00 0.00 175.10 171.25 1a5r s ILE 88 N -0.01 0.09 -0.09 7.04 1.01 -1.06 -4.47 121.20 123.70 1a5r s ILE 88 Ca -0.00 -0.30 0.03 0.00 0.00 0.00 0.00 60.65 60.38 1a5r s ILE 88 Cb -0.01 -0.13 -0.01 0.00 0.01 0.00 0.00 42.46 42.32 1a5r s ILE 88 CO 0.00 -0.13 -0.19 -1.61 0.00 0.00 0.00 174.94 173.01 1a5r s GLU 89 N -0.45 2.96 0.02 2.79 8.01 0.27 -2.10 118.70 130.21 1a5r s GLU 89 Ca -0.04 -0.79 0.06 0.00 0.01 0.00 0.00 54.97 54.21 1a5r s GLU 89 Cb -0.03 -2.40 -0.03 0.00 -4.31 0.00 0.00 34.13 27.36 1a5r s GLU 89 CO -0.00 0.31 -0.18 0.14 0.01 0.00 0.00 175.26 175.54 1a5r s VAL 90 N 0.05 2.78 -0.29 2.63 -7.23 0.17 0.98 120.40 119.50 1a5r s VAL 90 Ca -0.08 -1.09 -0.05 0.00 -1.81 0.00 0.00 61.98 58.95 1a5r s VAL 90 Cb -0.15 -2.14 0.02 0.00 0.56 0.00 0.00 36.38 34.67 1a5r s VAL 90 CO 0.05 0.41 0.05 -0.31 -0.31 0.00 0.00 175.10 174.99 1a5r s TYR 91 N -0.86 3.14 -0.09 2.82 1.51 -0.21 -1.75 117.35 121.91 1a5r s TYR 91 Ca 0.14 -1.16 -0.02 0.00 -1.01 0.00 0.00 57.07 55.02 1a5r s TYR 91 Cb -0.10 -2.20 -0.03 0.00 -0.11 0.00 0.00 41.96 39.51 1a5r s TYR 91 CO 0.04 -0.62 0.00 -0.65 -1.11 0.00 0.00 175.55 173.21 1a5r s GLN 92 N 1.45 3.04 -0.08 -0.62 -0.21 -1.26 -0.71 119.66 121.27 1a5r s GLN 92 Ca 0.02 -0.40 0.14 0.00 0.02 0.00 0.00 55.36 55.13 1a5r s GLN 92 Cb -0.17 -2.82 -0.20 0.00 1.00 0.00 0.00 33.01 30.82 1a5r s GLN 92 CO 0.01 0.68 0.18 -1.91 -2.12 0.00 0.00 175.29 172.13 1a5r n GLU 93 N 2.22 1.13 -4.22 2.91 2.13 -0.74 -4.84 120.64 119.22 1a5r n GLU 93 Ca -0.19 -0.07 -0.17 0.00 0.66 0.00 0.00 57.16 57.39 1a5r n GLU 93 Cb 0.54 -1.36 -0.13 0.00 0.27 0.00 0.00 31.44 30.76 1a5r n GLU 93 CO 0.00 0.00 0.00 -0.65 -0.41 0.00 0.00 177.13 176.07 1a5r s GLN 94 N -2.67 0.74 -0.00 5.31 -1.52 -1.26 -5.03 119.66 115.23 1a5r s GLN 94 Ca -0.06 -0.72 0.15 0.00 -1.95 0.00 0.00 55.36 52.78 1a5r s GLN 94 Cb 0.07 -0.68 -0.18 0.00 -0.22 0.00 0.00 33.01 32.00 1a5r s GLN 94 CO 0.59 0.16 0.60 0.25 -0.25 0.00 0.00 175.29 176.64 1a5r n THR 95 N 1.81 0.00 0.00 -0.19 -2.24 -1.26 -4.87 114.28 107.53 1a5r n THR 95 Ca -0.19 -0.17 0.00 0.00 -2.27 0.00 0.00 64.05 61.41 1a5r n THR 95 Cb 0.55 0.87 0.00 0.00 -2.10 0.00 0.00 70.33 69.65 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 1.40 -0.46 3.54 3.38 0.00 -1.26 -5.05 105.19 106.73 1a5r n GLY 96 Ca 0.02 -1.71 -0.09 0.00 0.00 0.00 0.00 46.02 44.25 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 -2.62 -0.39 0.02 -0.02 0.00 -1.26 -5.01 107.32 98.04 1a5r s GLY 97 Ca 0.00 1.37 0.24 0.00 0.00 0.00 0.00 44.72 46.33 1a5r s GLY 97 CO 0.00 0.56 1.75 -2.39 0.00 0.00 0.00 173.10 173.02 1a5r n HIS 98 N 0.05 0.09 -2.05 1.90 1.44 -1.26 -4.82 115.22 110.57 1a5r n HIS 98 Ca -0.08 0.03 -0.32 0.00 -2.01 0.00 0.00 57.72 55.34 1a5r n HIS 98 Cb 0.60 -0.55 0.00 0.00 0.12 0.00 0.00 29.99 30.17 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 -3.15 5.98 0.31 4.39 1.04 -1.26 -4.95 113.70 116.07 1a5r s SER 99 Ca 0.11 1.69 -0.00 0.00 0.48 0.00 0.00 55.95 58.22 1a5r s SER 99 Cb 0.15 -2.52 0.51 0.00 0.10 0.00 0.00 66.02 64.26 1a5r s SER 99 CO 0.44 -1.03 1.96 0.74 0.98 0.00 0.00 173.24 176.32 1a5r h THR 100 N 0.33 1.20 0.00 2.02 2.02 -2.06 -3.53 112.91 112.88 1a5r h THR 100 Ca -0.46 -0.44 0.00 0.00 0.77 0.00 0.00 66.41 66.28 1a5r h THR 100 Cb 1.21 0.22 0.00 0.00 -1.74 0.00 0.00 68.15 67.84 1a5r h THR 100 CO 0.59 0.21 0.00 0.52 0.37 0.00 0.00 175.52 177.20