#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 1.85 0.23 1.61 1.04 -1.26 -5.03 113.70 112.14 1a5r s SER 0 Ca 0.00 -0.49 -0.02 0.00 0.48 0.00 0.00 55.95 55.92 1a5r s SER 0 Cb 0.00 -0.12 0.24 0.00 0.10 0.00 0.00 66.02 66.23 1a5r s SER 0 CO 0.00 0.05 1.62 0.24 0.98 0.00 0.00 173.24 176.14 1a5r h MET 1 N 4.84 0.62 -3.65 4.02 2.86 -2.08 -3.45 114.93 118.10 1a5r h MET 1 Ca -0.39 -0.28 -0.13 0.00 -2.06 0.00 0.00 59.70 56.84 1a5r h MET 1 Cb 1.18 -0.01 -0.18 0.00 0.06 0.00 0.00 31.60 32.64 1a5r h MET 1 CO 0.43 0.86 -0.48 -1.54 1.06 0.00 0.00 176.91 177.25 1a5r s SER 2 N -6.81 0.09 0.23 1.22 1.04 -1.26 -5.05 113.70 103.16 1a5r s SER 2 Ca -0.08 -0.39 -0.08 0.00 0.48 0.00 0.00 55.95 55.88 1a5r s SER 2 Cb 0.13 0.24 0.21 0.00 0.10 0.00 0.00 66.02 66.69 1a5r s SER 2 CO 0.82 -0.48 1.89 -2.24 0.98 0.00 0.00 173.24 174.22 1a5r h ASP 3 N 3.80 1.04 -5.31 7.02 2.03 -1.96 -3.45 116.42 119.58 1a5r h ASP 3 Ca -0.32 -0.04 -0.10 0.00 -0.73 0.00 0.00 57.03 55.83 1a5r h ASP 3 Cb 1.19 -0.26 -0.11 0.00 -0.83 0.00 0.00 39.33 39.32 1a5r h ASP 3 CO 0.47 0.77 -0.27 0.00 -1.03 0.00 0.00 179.24 179.18 1a5r s GLN 4 N -6.06 1.37 0.28 4.15 -2.07 -1.26 -5.05 119.66 111.02 1a5r s GLN 4 Ca -0.13 -1.29 -0.02 0.00 -1.82 0.00 0.00 55.36 52.10 1a5r s GLN 4 Cb 0.17 0.41 0.43 0.00 -1.09 0.00 0.00 33.01 32.92 1a5r s GLN 4 CO 0.81 -0.53 1.90 0.93 -1.32 0.00 0.00 175.29 177.07 1a5r h GLU 5 N 2.40 1.12 -5.41 9.60 5.08 -2.04 -3.40 114.58 121.93 1a5r h GLU 5 Ca -0.30 -0.07 -0.63 0.00 -1.00 0.00 0.00 59.36 57.36 1a5r h GLU 5 Cb 1.24 -0.25 -0.17 0.00 0.50 0.00 0.00 28.75 30.07 1a5r h GLU 5 CO 0.42 0.74 -0.60 0.00 -1.00 0.00 0.00 179.01 178.58 1a5r s ALA 6 N -6.01 3.28 0.01 3.43 0.00 -1.26 -5.10 121.76 116.12 1a5r s ALA 6 Ca -0.12 -0.77 -0.01 0.00 0.00 0.00 0.00 51.96 51.06 1a5r s ALA 6 Cb 0.20 -1.74 -0.04 0.00 0.00 0.00 0.00 23.12 21.54 1a5r s ALA 6 CO 0.81 0.27 0.14 0.15 0.00 0.00 0.00 175.76 177.13 1a5r s LYS 7 N 0.11 3.25 0.53 0.00 1.02 -1.26 -4.97 119.74 118.41 1a5r s LYS 7 Ca 0.03 -0.44 0.35 0.00 0.02 0.00 0.00 55.97 55.93 1a5r s LYS 7 Cb -0.13 -2.97 1.92 0.00 -0.52 0.00 0.00 37.83 36.13 1a5r s LYS 7 CO 0.01 0.64 2.08 -1.35 -0.92 0.00 0.00 175.35 175.82 1a5r h PRO 8 N 3.74 0.00 0.00 -1.68 0.10 -1.99 -1.57 132.00 130.61 1a5r h PRO 8 Ca -0.48 0.00 -0.04 0.00 0.10 0.00 0.00 66.00 65.58 1a5r h PRO 8 Cb 1.18 0.00 -0.01 0.00 0.10 0.00 0.00 31.00 32.27 1a5r h PRO 8 CO 0.67 0.00 -0.20 0.66 0.10 0.00 0.00 178.00 179.23 1a5r h SER 9 N 0.00 0.00 -0.98 -2.05 4.64 -1.94 -2.97 113.55 110.26 1a5r h SER 9 Ca 0.00 0.00 0.02 0.00 -0.47 0.00 0.00 61.79 61.34 1a5r h SER 9 Cb 0.00 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 62.04 1a5r h SER 9 CO 0.00 0.20 0.65 0.74 -0.87 0.00 0.00 176.83 177.55 1a5r h THR 10 N 0.00 1.23 -0.74 2.95 2.02 -1.69 -2.44 112.91 114.24 1a5r h THR 10 Ca -0.00 -0.45 0.01 0.00 0.77 0.00 0.00 66.41 66.74 1a5r h THR 10 Cb 0.51 -0.19 -0.04 0.00 -1.74 0.00 0.00 68.15 66.69 1a5r h THR 10 CO 0.03 0.24 0.49 -0.08 0.37 0.00 0.00 175.52 176.56 1a5r h GLU 11 N 1.31 0.97 -7.11 6.66 4.57 -1.72 -3.41 114.58 115.85 1a5r h GLU 11 Ca 0.37 -0.06 -0.52 0.00 -1.18 0.00 0.00 59.36 57.97 1a5r h GLU 11 Cb -0.12 -0.22 0.10 0.00 -0.16 0.00 0.00 28.75 28.35 1a5r h GLU 11 CO -0.09 0.65 0.44 0.34 -1.18 0.00 0.00 179.01 179.16 1a5r s ASP 12 N -5.87 5.33 -1.31 1.04 2.15 -0.92 -3.15 116.67 113.94 1a5r s ASP 12 Ca -0.13 2.25 -0.00 0.00 0.43 0.00 0.00 52.55 55.09 1a5r s ASP 12 Cb 0.15 -2.58 0.00 0.00 -0.30 0.00 0.00 42.92 40.18 1a5r s ASP 12 CO 0.78 -1.49 0.06 0.18 -0.17 0.00 0.00 175.17 174.53 1a5r n LEU 13 N -1.66 -1.80 0.29 -1.34 4.77 -1.26 -4.83 117.00 111.17 1a5r n LEU 13 Ca 0.12 -0.04 0.13 0.00 -0.03 0.00 0.00 56.01 56.19 1a5r n LEU 13 Cb 0.50 -2.32 0.71 0.00 -2.33 0.00 0.00 43.42 39.99 1a5r n LEU 13 CO 0.44 -0.12 1.05 1.23 -1.33 0.00 0.00 177.39 178.66 1a5r h GLY 14 N -0.14 0.00 -2.99 -0.72 0.00 -1.77 -3.43 103.07 94.02 1a5r h GLY 14 Ca -0.37 0.00 -0.57 0.00 0.00 0.00 0.00 47.33 46.39 1a5r h GLY 14 CO 0.43 0.00 0.19 1.34 0.00 0.00 0.00 176.54 178.51 1a5r n ASP 15 N -2.69 1.15 -0.07 0.19 2.03 -1.26 -4.74 116.55 111.15 1a5r n ASP 15 Ca -0.02 0.89 0.25 0.00 0.52 0.00 0.00 54.79 56.43 1a5r n ASP 15 Cb 0.35 -1.40 0.59 0.00 -0.72 0.00 0.00 41.12 39.95 1a5r n ASP 15 CO 0.00 0.00 0.00 0.11 -1.92 0.00 0.00 177.20 175.39 1a5r h LYS 16 N 0.92 0.00 -4.68 -0.67 1.79 -2.03 -3.39 116.57 108.51 1a5r h LYS 16 Ca -0.48 0.00 -0.25 0.00 -2.18 0.00 0.00 60.65 57.75 1a5r h LYS 16 Cb 1.35 0.00 -0.16 0.00 -1.58 0.00 0.00 32.23 31.83 1a5r h LYS 16 CO 0.53 0.00 -0.71 0.21 -1.08 0.00 0.00 179.45 178.40 1a5r s LYS 17 N -4.52 0.78 0.27 3.15 2.20 -1.26 -5.03 119.74 115.33 1a5r s LYS 17 Ca -0.03 -1.20 0.01 0.00 -0.36 0.00 0.00 55.97 54.38 1a5r s LYS 17 Cb 0.15 -0.27 0.62 0.00 -1.51 0.00 0.00 37.83 36.82 1a5r s LYS 17 CO 0.51 0.01 1.73 1.49 -0.36 0.00 0.00 175.35 178.72 1a5r h GLU 18 N 3.33 0.48 -0.62 4.03 4.81 -1.83 -3.39 114.58 121.39 1a5r h GLU 18 Ca -0.36 -0.03 0.02 0.00 -0.13 0.00 0.00 59.36 58.86 1a5r h GLU 18 Cb 1.18 -0.11 -0.18 0.00 0.63 0.00 0.00 28.75 30.27 1a5r h GLU 18 CO 0.59 0.32 -0.29 0.20 -0.73 0.00 0.00 179.01 179.09 1a5r s GLY 19 N -3.64 -1.43 0.18 1.92 0.00 -1.26 -4.76 107.32 98.32 1a5r s GLY 19 Ca -0.12 0.64 -0.13 0.00 0.00 0.00 0.00 44.72 45.11 1a5r s GLY 19 CO 0.78 3.98 1.81 1.05 0.00 0.00 0.00 173.10 180.72 1a5r h GLU 20 N 5.99 0.79 -5.68 2.90 4.11 -1.87 -3.42 114.58 117.41 1a5r h GLU 20 Ca 0.01 -0.07 -0.66 0.00 0.07 0.00 0.00 59.36 58.70 1a5r h GLU 20 Cb 1.20 -0.17 -0.22 0.00 0.50 0.00 0.00 28.75 30.06 1a5r h GLU 20 CO 0.01 0.57 -0.71 0.71 0.07 0.00 0.00 179.01 179.66 1a5r s TYR 21 N -5.97 2.92 0.22 2.06 2.02 -1.26 -0.72 117.35 116.62 1a5r s TYR 21 Ca -0.13 -0.26 0.05 0.00 -0.37 0.00 0.00 57.07 56.36 1a5r s TYR 21 Cb 0.13 -1.82 -0.05 0.00 -0.40 0.00 0.00 41.96 39.82 1a5r s TYR 21 CO 0.76 0.07 -0.04 0.96 -1.57 0.00 0.00 175.55 175.73 1a5r s ILE 22 N -0.14 1.22 -0.47 2.71 -0.00 -0.29 -4.32 121.20 119.92 1a5r s ILE 22 Ca 0.01 -2.07 -0.16 0.00 -0.00 0.00 0.00 60.65 58.43 1a5r s ILE 22 Cb -0.13 -2.26 0.06 0.00 -0.00 0.00 0.00 42.46 40.13 1a5r s ILE 22 CO 0.03 -0.41 0.44 -0.75 -0.00 0.00 0.00 174.94 174.24 1a5r s LYS 23 N -3.80 3.02 -0.17 0.37 2.20 -1.03 -0.85 119.74 119.48 1a5r s LYS 23 Ca 0.26 -1.18 -0.03 0.00 -0.36 0.00 0.00 55.97 54.66 1a5r s LYS 23 Cb 0.04 -4.10 -0.02 0.00 -1.51 0.00 0.00 37.83 32.25 1a5r s LYS 23 CO 0.08 -1.03 -0.06 -1.17 -0.36 0.00 0.00 175.35 172.81 1a5r s LEU 24 N 1.89 3.03 -0.11 5.43 0.20 0.60 -1.36 118.68 128.36 1a5r s LEU 24 Ca 0.07 -0.25 0.02 0.00 0.69 0.00 0.00 54.13 54.67 1a5r s LEU 24 Cb -0.22 -1.73 -0.01 0.00 -0.43 0.00 0.00 46.19 43.80 1a5r s LEU 24 CO 0.09 0.12 -0.18 -1.59 -0.29 0.00 0.00 176.35 174.49 1a5r s LYS 25 N 0.67 3.16 -0.04 1.98 -2.85 -0.79 -2.22 119.74 119.65 1a5r s LYS 25 Ca -0.03 -0.78 0.05 0.00 -1.00 0.00 0.00 55.97 54.22 1a5r s LYS 25 Cb -0.15 -2.46 -0.01 0.00 -2.06 0.00 0.00 37.83 33.16 1a5r s LYS 25 CO 0.02 0.23 -0.21 0.14 0.10 0.00 0.00 175.35 175.64 1a5r s VAL 26 N 0.26 1.70 0.11 1.79 -7.23 -0.52 -2.23 120.40 114.29 1a5r s VAL 26 Ca -0.13 -0.88 0.08 0.00 -1.81 0.00 0.00 61.98 59.24 1a5r s VAL 26 Cb -0.16 -1.44 -0.04 0.00 0.56 0.00 0.00 36.38 35.30 1a5r s VAL 26 CO 0.07 0.48 -0.19 0.27 -0.31 0.00 0.00 175.10 175.42 1a5r s ILE 27 N -0.15 1.62 0.18 -0.62 -4.36 -0.64 -2.28 121.20 114.95 1a5r s ILE 27 Ca -0.01 -1.61 0.07 0.00 -0.26 0.00 0.00 60.65 58.84 1a5r s ILE 27 Cb -0.12 -1.55 -0.04 0.00 1.25 0.00 0.00 42.46 42.00 1a5r s ILE 27 CO 0.02 -0.17 -0.13 -0.83 0.24 0.00 0.00 174.94 174.07 1a5r s GLY 28 N -2.10 1.28 0.25 6.27 0.00 -0.89 0.22 107.32 112.35 1a5r s GLY 28 Ca 0.08 -1.56 0.10 0.00 0.00 0.00 0.00 44.72 43.33 1a5r s GLY 28 CO 0.04 -1.66 1.18 -0.18 0.00 0.00 0.00 173.10 172.49 1a5r n GLN 29 N -0.20 0.07 -0.11 2.90 7.27 -1.02 -0.29 117.38 126.00 1a5r n GLN 29 Ca -0.10 0.51 0.01 0.00 0.07 0.00 0.00 57.00 57.49 1a5r n GLN 29 Cb 0.60 -2.00 0.05 0.00 2.41 0.00 0.00 30.24 31.29 1a5r n GLN 29 CO 0.00 0.00 0.00 -0.40 0.07 0.00 0.00 177.06 176.73 1a5r n ASP 30 N -1.88 1.57 -3.57 1.69 5.68 -1.26 -4.82 116.55 113.96 1a5r n ASP 30 Ca -0.01 -2.11 -0.21 0.00 -0.50 0.00 0.00 54.79 51.96 1a5r n ASP 30 Cb 0.30 -0.52 0.07 0.00 -1.14 0.00 0.00 41.12 39.83 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 0.08 -3.69 -4.38 -1.12 7.64 0.60 -4.98 113.62 107.77 1a5r n SER 31 Ca 0.03 -0.64 -0.34 0.00 1.01 0.00 0.00 58.87 58.94 1a5r n SER 31 Cb 0.36 -4.83 -0.14 0.00 -1.01 0.00 0.00 64.21 58.60 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 -3.90 4.33 -0.14 6.43 0.01 -1.12 -4.95 113.70 114.36 1a5r s SER 32 Ca 0.27 -0.31 0.02 0.00 1.31 0.00 0.00 55.95 57.24 1a5r s SER 32 Cb -0.12 -1.71 0.00 0.00 0.21 0.00 0.00 66.02 64.40 1a5r s SER 32 CO 0.75 0.09 -0.20 -0.70 0.41 0.00 0.00 173.24 173.59 1a5r s GLU 33 N 0.84 3.09 -0.09 12.44 2.12 -1.26 -2.10 118.70 133.73 1a5r s GLU 33 Ca -0.02 -0.82 0.02 0.00 0.36 0.00 0.00 54.97 54.50 1a5r s GLU 33 Cb -0.15 -2.48 0.01 0.00 0.26 0.00 0.00 34.13 31.78 1a5r s GLU 33 CO 0.01 0.02 -0.13 0.42 -0.54 0.00 0.00 175.26 175.04 1a5r s ILE 34 N 0.74 1.33 -0.35 -3.70 -1.09 -0.97 -5.00 121.20 112.16 1a5r s ILE 34 Ca -0.08 -0.55 0.02 0.00 -2.23 0.00 0.00 60.65 57.81 1a5r s ILE 34 Cb -0.16 -1.22 0.10 0.00 -1.58 0.00 0.00 42.46 39.61 1a5r s ILE 34 CO 0.00 0.40 0.09 -1.00 -1.23 0.00 0.00 174.94 173.21 1a5r s HIS 35 N 0.93 3.02 0.23 3.97 3.76 -1.26 -1.44 115.29 124.50 1a5r s HIS 35 Ca -0.09 -2.61 -0.09 0.00 -0.15 0.00 0.00 55.06 52.12 1a5r s HIS 35 Cb -0.15 -2.51 -0.02 0.00 1.11 0.00 0.00 32.58 31.02 1a5r s HIS 35 CO 0.00 -0.90 0.37 -0.59 -0.85 0.00 0.00 174.74 172.76 1a5r s PHE 36 N 1.00 0.63 0.06 1.40 -0.71 -0.94 -4.97 117.98 114.44 1a5r s PHE 36 Ca 0.11 -0.94 0.05 0.00 -1.04 0.00 0.00 56.93 55.11 1a5r s PHE 36 Cb -0.19 -0.05 -0.04 0.00 -1.21 0.00 0.00 43.02 41.53 1a5r s PHE 36 CO -0.12 -0.88 -0.05 0.15 -1.34 0.00 0.00 175.22 172.98 1a5r s LYS 37 N -4.05 2.44 0.23 1.99 1.02 -1.25 0.22 119.74 120.33 1a5r s LYS 37 Ca 0.28 -0.84 0.00 0.00 0.02 0.00 0.00 55.97 55.43 1a5r s LYS 37 Cb 0.02 -2.47 -0.04 0.00 -0.52 0.00 0.00 37.83 34.82 1a5r s LYS 37 CO 0.10 0.56 0.17 0.08 -0.92 0.00 0.00 175.35 175.34 1a5r s VAL 38 N -1.17 0.00 -0.25 3.17 1.01 -0.03 -4.86 120.40 118.28 1a5r s VAL 38 Ca 0.21 -1.98 -0.08 0.00 0.00 0.00 0.00 61.98 60.13 1a5r s VAL 38 Cb -0.11 -2.49 -0.03 0.00 0.00 0.00 0.00 36.38 33.74 1a5r s VAL 38 CO 0.13 0.00 0.10 -1.59 0.00 0.00 0.00 175.10 173.73 1a5r s LYS 39 N -4.02 3.76 -1.11 2.72 -2.85 -1.26 -1.13 119.74 115.85 1a5r s LYS 39 Ca 0.39 -0.43 -0.09 0.00 -1.00 0.00 0.00 55.97 54.85 1a5r s LYS 39 Cb 0.06 -3.38 0.28 0.00 -2.06 0.00 0.00 37.83 32.72 1a5r s LYS 39 CO 0.15 -0.12 1.10 -1.64 0.10 0.00 0.00 175.35 174.94 1a5r s MET 40 N 1.48 4.18 0.00 1.78 -1.94 0.10 -4.71 119.30 120.20 1a5r s MET 40 Ca 0.06 -3.24 0.22 0.00 -1.71 0.00 0.00 55.69 51.02 1a5r s MET 40 Cb -0.15 -4.54 -0.26 0.00 2.01 0.00 0.00 34.83 31.90 1a5r s MET 40 CO 0.05 -1.24 0.65 -2.37 -0.01 0.00 0.00 175.02 172.10 1a5r n THR 41 N 2.67 0.07 0.00 2.05 5.66 -1.26 -4.82 114.28 118.65 1a5r n THR 41 Ca 0.24 -0.39 0.00 0.00 -3.05 0.00 0.00 64.05 60.84 1a5r n THR 41 Cb 0.39 0.16 0.00 0.00 -1.55 0.00 0.00 70.33 69.33 1a5r n THR 41 CO 0.00 0.00 0.00 1.07 -3.05 0.00 0.00 175.07 173.09 1a5r n THR 42 N -2.13 0.00 -3.95 1.09 5.66 -1.26 -5.14 114.28 108.55 1a5r n THR 42 Ca -0.02 0.00 -0.26 0.00 -3.05 0.00 0.00 64.05 60.72 1a5r n THR 42 Cb 0.51 0.00 -0.03 0.00 -1.55 0.00 0.00 70.33 69.26 1a5r n THR 42 CO 0.00 0.00 0.00 -1.00 -3.05 0.00 0.00 175.07 171.02 1a5r s HIS 43 N 2.10 3.47 -2.00 1.09 3.76 -1.25 -4.57 115.29 117.89 1a5r s HIS 43 Ca 0.00 0.12 0.10 0.00 -0.15 0.00 0.00 55.06 55.13 1a5r s HIS 43 Cb 0.00 -1.66 0.62 0.00 1.11 0.00 0.00 32.58 32.65 1a5r s HIS 43 CO 0.00 0.52 1.05 1.47 -0.85 0.00 0.00 174.74 176.93 1a5r n LEU 44 N -0.49 0.00 -0.33 0.89 -0.00 0.22 -3.35 117.00 113.93 1a5r n LEU 44 Ca -0.07 0.00 0.04 0.00 -0.00 0.00 0.00 56.01 55.98 1a5r n LEU 44 Cb 0.54 0.00 0.19 0.00 -0.00 0.00 0.00 43.42 44.15 1a5r n LEU 44 CO 0.48 0.00 1.20 0.50 -0.00 0.00 0.00 177.39 179.58 1a5r h LYS 45 N 0.00 0.93 -0.58 1.47 3.64 -1.93 0.41 116.57 120.50 1a5r h LYS 45 Ca 0.00 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.32 1a5r h LYS 45 Cb 0.00 -0.21 -0.03 0.00 -0.41 0.00 0.00 32.23 31.58 1a5r h LYS 45 CO 0.00 0.61 0.37 0.87 -2.27 0.00 0.00 179.45 179.03 1a5r h LYS 46 N 0.96 0.78 -0.23 1.90 1.57 -1.94 2.17 116.57 121.77 1a5r h LYS 46 Ca 0.43 -0.06 -0.02 0.00 -1.87 0.00 0.00 60.65 59.13 1a5r h LYS 46 Cb 0.34 -0.17 -0.01 0.00 0.08 0.00 0.00 32.23 32.47 1a5r h LYS 46 CO -0.23 0.54 0.06 1.25 -0.57 0.00 0.00 179.45 180.50 1a5r h LEU 47 N 0.78 0.35 0.07 2.94 7.12 -1.50 -2.79 115.31 122.28 1a5r h LEU 47 Ca 0.21 -0.22 -0.26 0.00 0.13 0.00 0.00 57.88 57.74 1a5r h LEU 47 Cb -0.05 -0.09 -0.02 0.00 -0.53 0.00 0.00 40.66 39.97 1a5r h LEU 47 CO -0.04 0.48 -1.29 0.07 -0.13 0.00 0.00 178.44 177.52 1a5r h LYS 48 N 0.20 0.15 -0.18 1.25 2.10 -0.62 -2.95 116.57 116.51 1a5r h LYS 48 Ca 0.07 -0.25 -0.04 0.00 -2.00 0.00 0.00 60.65 58.44 1a5r h LYS 48 Cb 0.26 0.09 -0.01 0.00 -0.90 0.00 0.00 32.23 31.68 1a5r h LYS 48 CO -0.00 1.04 -0.02 1.05 -2.00 0.00 0.00 179.45 179.51 1a5r h GLU 49 N 0.04 0.34 -0.61 0.07 4.11 0.35 1.54 114.58 120.43 1a5r h GLU 49 Ca -0.14 -0.12 -0.03 0.00 0.07 0.00 0.00 59.36 59.14 1a5r h GLU 49 Cb 1.92 -0.02 -0.03 0.00 0.50 0.00 0.00 28.75 31.12 1a5r h GLU 49 CO 0.15 0.58 0.28 0.77 0.07 0.00 0.00 179.01 180.87 1a5r h SER 50 N 0.07 0.81 -0.62 3.06 0.02 -1.64 0.29 113.55 115.54 1a5r h SER 50 Ca 0.05 -0.14 -0.07 0.00 -0.84 0.00 0.00 61.79 60.79 1a5r h SER 50 Cb 0.44 -0.21 -0.03 0.00 0.14 0.00 0.00 62.40 62.75 1a5r h SER 50 CO 0.01 0.72 0.12 0.22 -1.14 0.00 0.00 176.83 176.77 1a5r h TYR 51 N 0.84 1.10 -0.15 3.45 3.20 -1.31 0.05 116.97 124.15 1a5r h TYR 51 Ca 0.21 -0.14 -0.09 0.00 3.14 0.00 0.00 58.73 61.85 1a5r h TYR 51 Cb 0.14 -0.31 -0.00 0.00 1.54 0.00 0.00 36.73 38.10 1a5r h TYR 51 CO 0.00 0.92 -0.26 0.00 -1.64 0.00 0.00 178.16 177.18 1a5r h GLN 53 N 0.06 0.30 -0.28 0.00 4.20 -0.42 2.63 115.11 121.60 1a5r h GLN 53 Ca 0.01 -0.12 -0.16 0.00 0.06 0.00 0.00 58.65 58.45 1a5r h GLN 53 Cb 0.84 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 28.60 1a5r h GLN 53 CO 0.06 0.58 -0.46 -0.09 -0.67 0.00 0.00 178.83 178.26 1a5r h ARG 54 N 0.26 0.74 0.00 1.46 2.43 -0.91 -3.41 114.38 114.95 1a5r h ARG 54 Ca 0.04 -0.42 -0.06 0.00 -0.81 0.00 0.00 59.98 58.73 1a5r h ARG 54 Cb 0.68 0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 30.25 1a5r h ARG 54 CO 0.05 1.04 -0.82 0.94 -1.51 0.00 0.00 179.97 179.67 1a5r n GLN 55 N -4.02 0.19 -3.63 0.20 7.27 -0.34 -5.08 117.38 111.98 1a5r n GLN 55 Ca -0.03 0.08 -0.05 0.00 0.07 0.00 0.00 57.00 57.07 1a5r n GLN 55 Cb 0.57 -0.83 -0.06 0.00 2.41 0.00 0.00 30.24 32.33 1a5r n GLN 55 CO 0.00 0.00 0.00 0.20 0.07 0.00 0.00 177.06 177.33 1a5r s GLY 56 N -4.66 -0.49 0.41 1.69 0.00 0.87 -5.03 107.32 100.11 1a5r s GLY 56 Ca -0.11 2.60 -0.06 0.00 0.00 0.00 0.00 44.72 47.15 1a5r s GLY 56 CO 0.15 2.57 0.71 -1.34 0.00 0.00 0.00 173.10 175.19 1a5r s VAL 57 N 1.77 4.92 -1.28 1.40 -7.23 -0.33 -4.12 120.40 115.53 1a5r s VAL 57 Ca -0.09 0.22 0.18 0.00 -1.81 0.00 0.00 61.98 60.48 1a5r s VAL 57 Cb -0.06 -3.80 0.25 0.00 0.56 0.00 0.00 36.38 33.34 1a5r s VAL 57 CO -0.19 -0.62 1.55 -0.81 -0.31 0.00 0.00 175.10 174.73 1a5r n PRO 58 N -1.66 0.17 -0.51 4.82 -0.05 -1.25 -2.14 135.00 134.37 1a5r n PRO 58 Ca 0.00 0.15 0.42 0.00 -0.05 0.00 0.00 63.50 64.02 1a5r n PRO 58 Cb 0.55 -1.50 0.74 0.00 -0.05 0.00 0.00 33.50 33.23 1a5r n PRO 58 CO 0.00 0.00 0.00 1.98 -0.05 0.00 0.00 175.50 177.43 1a5r h MET 59 N 0.00 0.05 0.00 0.54 4.05 -1.93 -3.37 114.93 114.27 1a5r h MET 59 Ca 0.00 -0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.42 1a5r h MET 59 Cb 0.22 -0.01 0.00 0.00 -0.80 0.00 0.00 31.60 31.01 1a5r h MET 59 CO 0.00 0.03 0.00 0.27 0.23 0.00 0.00 176.91 177.44 1a5r n ASN 60 N -4.27 0.00 0.00 1.39 6.94 -1.24 -5.01 115.26 113.06 1a5r n ASN 60 Ca 0.37 -0.34 0.00 0.00 -0.02 0.00 0.00 54.58 54.59 1a5r n ASN 60 Cb 1.59 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 39.01 1a5r n ASN 60 CO 0.00 0.00 0.00 -1.20 -1.03 0.00 0.00 177.26 175.03 1a5r n SER 61 N 0.00 0.00 -4.39 0.53 7.64 -1.23 -4.90 113.62 111.28 1a5r n SER 61 Ca 0.00 -0.05 -0.34 0.00 1.01 0.00 0.00 58.87 59.49 1a5r n SER 61 Cb 0.08 0.00 -0.14 0.00 -1.01 0.00 0.00 64.21 63.15 1a5r n SER 61 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 1a5r s LEU 62 N 0.00 2.90 0.04 -3.43 1.98 -0.91 0.10 118.68 119.37 1a5r s LEU 62 Ca 0.00 -0.29 0.09 0.00 -2.89 0.00 0.00 54.13 51.03 1a5r s LEU 62 Cb 0.00 -1.69 -0.03 0.00 0.66 0.00 0.00 46.19 45.13 1a5r s LEU 62 CO 0.00 0.11 -0.24 -0.60 -1.89 0.00 0.00 176.35 173.73 1a5r s ARG 63 N 0.67 1.66 -0.25 1.98 3.52 -0.93 -3.82 118.95 121.79 1a5r s ARG 63 Ca -0.04 -1.05 -0.07 0.00 -0.13 0.00 0.00 55.73 54.43 1a5r s ARG 63 Cb -0.15 -1.82 -0.03 0.00 -1.56 0.00 0.00 34.95 31.40 1a5r s ARG 63 CO 0.02 0.47 0.07 -0.06 -0.81 0.00 0.00 175.30 174.99 1a5r s PHE 64 N -0.80 3.09 -0.34 5.12 0.08 -1.26 -1.70 117.98 122.17 1a5r s PHE 64 Ca 0.10 -0.44 -0.12 0.00 0.12 0.00 0.00 56.93 56.59 1a5r s PHE 64 Cb -0.10 -2.24 -0.02 0.00 -0.57 0.00 0.00 43.02 40.10 1a5r s PHE 64 CO 0.02 -0.37 0.23 -1.17 -0.10 0.00 0.00 175.22 173.83 1a5r s LEU 65 N 1.61 4.47 0.00 -0.37 1.98 0.15 -2.72 118.68 123.80 1a5r s LEU 65 Ca 0.06 -0.44 0.00 0.00 -2.89 0.00 0.00 54.13 50.86 1a5r s LEU 65 Cb -0.15 -2.12 0.00 0.00 0.66 0.00 0.00 46.19 44.58 1a5r s LEU 65 CO 0.04 -0.23 0.00 0.33 -1.89 0.00 0.00 176.35 174.60 1a5r n PHE 66 N 5.09 0.00 0.30 5.38 -0.00 -1.11 0.17 117.46 127.28 1a5r n PHE 66 Ca -0.13 0.00 0.17 0.00 -0.00 0.00 0.00 57.45 57.49 1a5r n PHE 66 Cb 0.50 0.00 0.72 0.00 -0.00 0.00 0.00 39.48 40.70 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 -1.94 -3.43 114.58 109.19 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 -0.13 1.28 3.57 1.06 0.00 -1.26 -5.15 105.19 104.56 1a5r n GLY 68 Ca 0.00 -0.09 -0.31 0.00 0.00 0.00 0.00 46.02 45.62 1a5r n GLY 68 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1a5r n GLN 69 N 0.00 0.79 -1.88 1.61 10.64 -1.26 -4.93 117.38 122.34 1a5r n GLN 69 Ca 0.00 -3.56 -0.42 0.00 -1.83 0.00 0.00 57.00 51.19 1a5r n GLN 69 Cb 0.00 0.86 -0.03 0.00 -0.86 0.00 0.00 30.24 30.21 1a5r n GLN 69 CO 0.00 0.00 0.00 0.50 -1.83 0.00 0.00 177.06 175.73 1a5r s ARG 70 N -3.85 4.18 0.34 2.61 6.06 -1.26 -2.77 118.95 124.26 1a5r s ARG 70 Ca 0.05 2.37 0.06 0.00 -2.50 0.00 0.00 55.73 55.71 1a5r s ARG 70 Cb -0.00 -3.84 -0.07 0.00 0.06 0.00 0.00 34.95 31.10 1a5r s ARG 70 CO 0.03 -0.82 0.00 0.96 -2.50 0.00 0.00 175.30 172.97 1a5r s ILE 71 N 3.46 1.62 0.83 4.11 -4.36 -1.10 -4.96 121.20 120.79 1a5r s ILE 71 Ca 0.77 -2.05 -0.10 0.00 -0.26 0.00 0.00 60.65 59.01 1a5r s ILE 71 Cb -0.39 -2.74 0.13 0.00 1.25 0.00 0.00 42.46 40.72 1a5r s ILE 71 CO 0.34 -0.10 1.16 0.00 0.24 0.00 0.00 174.94 176.58 1a5r s ALA 72 N -3.00 2.81 -1.89 2.27 0.00 -1.26 -4.91 121.76 115.78 1a5r s ALA 72 Ca 0.34 -1.16 0.19 0.00 0.00 0.00 0.00 51.96 51.33 1a5r s ALA 72 Cb 0.07 -2.61 0.03 0.00 0.00 0.00 0.00 23.12 20.62 1a5r s ALA 72 CO 0.15 -1.86 0.99 -0.40 0.00 0.00 0.00 175.76 174.65 1a5r n ASP 73 N -3.31 2.00 -2.09 0.00 5.68 -1.26 -4.33 116.55 113.24 1a5r n ASP 73 Ca 0.12 -1.50 -0.15 0.00 -0.50 0.00 0.00 54.79 52.76 1a5r n ASP 73 Cb 0.60 0.36 0.23 0.00 -1.14 0.00 0.00 41.12 41.18 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 0.20 4.21 -2.76 -1.12 0.23 -1.26 0.69 115.26 115.46 1a5r n ASN 74 Ca 0.09 -3.37 -0.38 0.00 -0.53 0.00 0.00 54.58 50.39 1a5r n ASN 74 Cb 0.42 -0.79 0.05 0.00 -2.08 0.00 0.00 39.78 37.38 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 -0.63 3.05 -0.20 -2.53 1.44 -1.26 -4.71 115.22 110.39 1a5r n HIS 75 Ca 0.49 -2.52 -0.05 0.00 -2.01 0.00 0.00 57.72 53.63 1a5r n HIS 75 Cb 1.50 -1.22 0.05 0.00 0.12 0.00 0.00 29.99 30.44 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 1.77 1.07 0.00 0.61 2.02 -1.80 -1.64 112.91 114.93 1a5r h THR 76 Ca 0.57 -0.24 -0.01 0.00 0.77 0.00 0.00 66.41 67.51 1a5r h THR 76 Cb 0.25 0.32 -0.00 0.00 -1.74 0.00 0.00 68.15 66.98 1a5r h THR 76 CO 1.46 0.13 -0.04 -0.65 0.37 0.00 0.00 175.52 176.78 1a5r h PRO 77 N 0.69 0.00 0.00 6.66 0.11 -1.93 -2.36 132.00 135.17 1a5r h PRO 77 Ca 0.23 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.34 1a5r h PRO 77 Cb 0.02 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.13 1a5r h PRO 77 CO -0.10 0.04 0.00 1.63 -0.21 0.00 0.00 178.00 179.37 1a5r n LYS 78 N -3.35 0.00 -0.29 1.05 5.02 -0.62 -4.72 118.16 115.25 1a5r n LYS 78 Ca -0.02 0.00 0.07 0.00 -2.02 0.00 0.00 58.31 56.34 1a5r n LYS 78 Cb 0.18 -0.20 0.20 0.00 -0.02 0.00 0.00 35.03 35.19 1a5r n LYS 78 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 1a5r n GLU 79 N -0.13 2.90 -0.28 1.97 -0.58 -1.21 -4.53 120.64 118.77 1a5r n GLU 79 Ca 0.00 -2.37 0.11 0.00 -0.42 0.00 0.00 57.16 54.48 1a5r n GLU 79 Cb 0.00 -1.50 0.28 0.00 -0.57 0.00 0.00 31.44 29.64 1a5r n GLU 79 CO 0.00 0.00 0.00 1.28 -0.48 0.00 0.00 177.13 177.93 1a5r n LEU 80 N 0.08 3.50 0.00 -4.62 4.77 -0.90 -4.25 117.00 115.58 1a5r n LEU 80 Ca 0.15 -1.67 0.05 0.00 -0.03 0.00 0.00 56.01 54.52 1a5r n LEU 80 Cb 0.62 -0.37 0.26 0.00 -2.33 0.00 0.00 43.42 41.59 1a5r n LEU 80 CO 0.11 0.83 0.64 0.61 -1.33 0.00 0.00 177.39 178.26 1a5r n GLY 81 N 1.54 -0.74 3.66 -0.72 0.00 -1.18 -4.78 105.19 102.98 1a5r n GLY 81 Ca 0.21 -0.05 -0.39 0.00 0.00 0.00 0.00 46.02 45.80 1a5r n GLY 81 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1a5r n MET 82 N -1.37 1.34 -0.03 1.61 2.81 -1.26 -4.66 117.12 115.56 1a5r n MET 82 Ca 0.04 0.49 -0.01 0.00 -1.81 0.00 0.00 57.70 56.42 1a5r n MET 82 Cb 0.10 -2.29 -0.09 0.00 -0.71 0.00 0.00 33.22 30.23 1a5r n MET 82 CO 0.00 0.00 0.00 -0.85 1.51 0.00 0.00 175.97 176.63 1a5r n GLU 83 N -0.67 1.45 0.00 0.03 0.00 -1.26 -4.64 120.64 115.55 1a5r n GLU 83 Ca 0.11 -0.05 0.00 0.00 0.00 0.00 0.00 57.16 57.22 1a5r n GLU 83 Cb 0.44 -1.28 0.00 0.00 0.00 0.00 0.00 31.44 30.60 1a5r n GLU 83 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.13 177.52 1a5r n GLU 84 N -2.21 0.00 -3.65 3.44 1.02 -1.26 -3.16 120.64 114.82 1a5r n GLU 84 Ca -0.12 -0.26 -0.25 0.00 -0.02 0.00 0.00 57.16 56.51 1a5r n GLU 84 Cb 0.64 -0.29 -0.17 0.00 -0.02 0.00 0.00 31.44 31.60 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 0.16 0.02 3.49 2.02 -1.25 -2.45 118.70 120.69 1a5r s GLU 85 Ca 0.00 -0.06 -0.06 0.00 0.02 0.00 0.00 54.97 54.87 1a5r s GLU 85 Cb 0.00 -1.64 -0.01 0.00 0.10 0.00 0.00 34.13 32.58 1a5r s GLU 85 CO 0.00 -0.60 0.10 0.34 0.02 0.00 0.00 175.26 175.12 1a5r s ASP 86 N 2.09 0.11 -0.03 -0.19 -1.08 -0.46 -4.76 116.67 112.34 1a5r s ASP 86 Ca 0.02 -0.35 -0.04 0.00 -0.52 0.00 0.00 52.55 51.66 1a5r s ASP 86 Cb -0.15 0.19 0.01 0.00 -1.46 0.00 0.00 42.92 41.51 1a5r s ASP 86 CO -0.08 -0.40 0.10 0.54 0.52 0.00 0.00 175.17 175.86 1a5r s VAL 87 N -1.77 0.02 -0.07 1.11 0.11 -1.26 -1.89 120.40 116.64 1a5r s VAL 87 Ca -0.12 -0.15 -0.04 0.00 -2.93 0.00 0.00 61.98 58.74 1a5r s VAL 87 Cb -0.06 -0.20 0.03 0.00 -1.53 0.00 0.00 36.38 34.62 1a5r s VAL 87 CO -0.01 -0.08 0.17 -0.63 -3.33 0.00 0.00 175.10 171.22 1a5r s ILE 88 N -0.22 -0.03 -0.22 7.04 1.09 -0.95 -4.62 121.20 123.28 1a5r s ILE 88 Ca -0.03 0.11 -0.06 0.00 -1.10 0.00 0.00 60.65 59.57 1a5r s ILE 88 Cb -0.02 -0.27 -0.03 0.00 -1.06 0.00 0.00 42.46 41.08 1a5r s ILE 88 CO 0.00 0.05 0.04 -1.61 -0.10 0.00 0.00 174.94 173.32 1a5r s GLU 89 N 0.81 3.65 -0.11 2.79 2.02 0.44 -1.62 118.70 126.69 1a5r s GLU 89 Ca -0.06 -0.49 -0.02 0.00 0.02 0.00 0.00 54.97 54.42 1a5r s GLU 89 Cb -0.08 -3.21 -0.03 0.00 0.10 0.00 0.00 34.13 30.91 1a5r s GLU 89 CO -0.04 -0.08 -0.02 0.14 0.02 0.00 0.00 175.26 175.28 1a5r s VAL 90 N 1.27 4.12 -0.52 2.63 -7.23 0.13 0.30 120.40 121.12 1a5r s VAL 90 Ca 0.04 -0.30 -0.16 0.00 -1.81 0.00 0.00 61.98 59.75 1a5r s VAL 90 Cb -0.15 -2.76 0.10 0.00 0.56 0.00 0.00 36.38 34.14 1a5r s VAL 90 CO 0.02 0.56 0.49 -0.31 -0.31 0.00 0.00 175.10 175.55 1a5r s TYR 91 N -0.42 3.22 0.12 2.82 2.02 -0.69 -2.43 117.35 121.99 1a5r s TYR 91 Ca 0.07 -1.10 -0.11 0.00 -0.37 0.00 0.00 57.07 55.56 1a5r s TYR 91 Cb -0.12 -3.59 -0.06 0.00 -0.40 0.00 0.00 41.96 37.79 1a5r s TYR 91 CO 0.02 -0.97 0.47 -0.65 -1.57 0.00 0.00 175.55 172.86 1a5r s GLN 92 N 1.75 3.85 0.00 -0.62 -0.21 -1.25 -2.18 119.66 121.00 1a5r s GLN 92 Ca 0.05 0.30 0.18 0.00 0.02 0.00 0.00 55.36 55.91 1a5r s GLN 92 Cb -0.27 -2.94 0.19 0.00 1.00 0.00 0.00 33.01 31.00 1a5r s GLN 92 CO 0.05 0.50 1.12 -1.91 -2.12 0.00 0.00 175.29 172.94 1a5r n GLU 93 N 0.74 1.70 -4.36 2.91 2.13 0.28 -4.80 120.64 119.25 1a5r n GLU 93 Ca -0.06 -1.70 -0.31 0.00 0.66 0.00 0.00 57.16 55.75 1a5r n GLU 93 Cb 0.52 -1.36 -0.10 0.00 0.27 0.00 0.00 31.44 30.77 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 -1.45 2.42 0.31 5.31 -0.21 -1.26 -5.04 119.66 119.73 1a5r s GLN 94 Ca 0.24 -0.83 0.06 0.00 0.02 0.00 0.00 55.36 54.85 1a5r s GLN 94 Cb 0.16 -2.44 -0.06 0.00 1.00 0.00 0.00 33.01 31.67 1a5r s GLN 94 CO 0.23 0.57 -0.03 0.95 -2.12 0.00 0.00 175.29 174.89 1a5r s THR 95 N -1.09 1.64 0.68 -0.19 -4.23 -1.26 -5.01 115.64 106.18 1a5r s THR 95 Ca 0.19 -2.09 -0.15 0.00 -1.18 0.00 0.00 61.69 58.46 1a5r s THR 95 Cb -0.11 -2.59 0.01 0.00 1.34 0.00 0.00 72.50 71.15 1a5r s THR 95 CO 0.10 -0.20 1.15 -0.83 -0.54 0.00 0.00 174.62 174.31 1a5r s GLY 96 N -3.49 2.27 0.65 3.99 0.00 -1.26 -5.01 107.32 104.46 1a5r s GLY 96 Ca 0.32 0.71 -0.08 0.00 0.00 0.00 0.00 44.72 45.67 1a5r s GLY 96 CO 0.14 1.09 0.99 -0.32 0.00 0.00 0.00 173.10 175.00 1a5r s GLY 97 N -2.29 1.62 0.56 0.20 0.00 -1.26 -4.94 107.32 101.21 1a5r s GLY 97 Ca 0.71 -0.59 0.36 0.00 0.00 0.00 0.00 44.72 45.20 1a5r s GLY 97 CO 0.42 -0.25 2.08 1.12 0.00 0.00 0.00 173.10 176.47 1a5r h HIS 98 N -0.43 0.00 -3.66 1.90 2.07 -1.99 -3.43 115.15 109.61 1a5r h HIS 98 Ca -0.45 0.00 -0.16 0.00 -2.85 0.00 0.00 60.37 56.91 1a5r h HIS 98 Cb 1.26 0.00 -0.22 0.00 2.57 0.00 0.00 27.41 31.03 1a5r h HIS 98 CO 0.46 0.00 -0.58 -1.54 -3.07 0.00 0.00 177.93 173.21 1a5r s SER 99 N -5.38 0.08 0.15 3.10 1.04 -1.26 -5.06 113.70 106.38 1a5r s SER 99 Ca -0.01 -0.24 -0.11 0.00 0.48 0.00 0.00 55.95 56.07 1a5r s SER 99 Cb 0.10 0.17 -0.01 0.00 0.10 0.00 0.00 66.02 66.38 1a5r s SER 99 CO 0.48 -0.30 1.53 0.74 0.98 0.00 0.00 173.24 176.67 1a5r h THR 100 N 4.50 1.27 0.00 2.02 2.02 -2.02 -3.53 112.91 117.16 1a5r h THR 100 Ca -0.30 -1.41 0.00 0.00 0.77 0.00 0.00 66.41 65.46 1a5r h THR 100 Cb 1.20 1.19 0.00 0.00 -1.74 0.00 0.00 68.15 68.80 1a5r h THR 100 CO 0.41 0.48 0.00 1.33 0.37 0.00 0.00 175.52 178.12