#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aqt s THR 3 N 0.00 0.01 0.11 6.66 2.01 -1.26 -4.66 115.64 118.51 1aqt s THR 3 Ca 0.00 -0.06 -0.06 0.00 0.31 0.00 0.00 61.69 61.88 1aqt s THR 3 Cb 0.00 -1.00 -0.02 0.00 0.01 0.00 0.00 72.50 71.50 1aqt s THR 3 CO 0.00 -0.03 0.15 -0.72 -0.69 0.00 0.00 174.62 173.33 1aqt s TYR 4 N -2.51 0.41 0.03 4.92 1.13 -1.01 -4.90 117.35 115.43 1aqt s TYR 4 Ca -0.05 -0.83 -0.24 0.00 -1.41 0.00 0.00 57.07 54.54 1aqt s TYR 4 Cb -0.01 -0.19 -0.05 0.00 -1.10 0.00 0.00 41.96 40.61 1aqt s TYR 4 CO -0.02 -0.56 0.72 -1.58 -2.51 0.00 0.00 175.55 171.61 1aqt s HIS 5 N -3.93 3.73 -0.06 -3.49 5.65 -0.59 -2.03 115.29 114.56 1aqt s HIS 5 Ca 0.12 1.41 0.04 0.00 0.25 0.00 0.00 55.06 56.87 1aqt s HIS 5 Cb 0.05 -2.77 0.00 0.00 -1.18 0.00 0.00 32.58 28.69 1aqt s HIS 5 CO -0.06 0.30 -0.17 -1.17 -0.65 0.00 0.00 174.74 172.99 1aqt s LEU 6 N -0.11 1.87 -0.22 8.88 2.96 -0.41 0.29 118.68 131.94 1aqt s LEU 6 Ca 0.37 -0.38 0.02 0.00 -0.22 0.00 0.00 54.13 53.91 1aqt s LEU 6 Cb -0.20 -1.03 0.05 0.00 0.50 0.00 0.00 46.19 45.51 1aqt s LEU 6 CO 0.22 0.12 -0.11 -1.81 -1.32 0.00 0.00 176.35 173.44 1aqt s ASP 7 N 0.30 3.75 -0.31 3.68 1.01 -0.21 -1.82 116.67 123.07 1aqt s ASP 7 Ca -0.11 -1.06 -0.05 0.00 0.71 0.00 0.00 52.55 52.05 1aqt s ASP 7 Cb -0.14 -1.36 0.03 0.00 1.01 0.00 0.00 42.92 42.46 1aqt s ASP 7 CO 0.04 -0.15 0.06 -0.69 0.21 0.00 0.00 175.17 174.64 1aqt s VAL 8 N 1.29 3.60 0.09 -1.27 1.01 -0.18 -1.28 120.40 123.66 1aqt s VAL 8 Ca -0.03 -1.03 0.03 0.00 0.00 0.00 0.00 61.98 60.95 1aqt s VAL 8 Cb -0.17 -2.96 -0.04 0.00 0.00 0.00 0.00 36.38 33.21 1aqt s VAL 8 CO -0.08 -0.04 -0.09 0.68 0.00 0.00 0.00 175.10 175.57 1aqt s VAL 9 N 1.40 0.81 0.37 2.92 -7.23 -0.94 -0.57 120.40 117.16 1aqt s VAL 9 Ca -0.01 -1.61 0.02 0.00 -1.81 0.00 0.00 61.98 58.57 1aqt s VAL 9 Cb -0.18 -1.30 -0.01 0.00 0.56 0.00 0.00 36.38 35.44 1aqt s VAL 9 CO 0.01 -0.61 0.09 -1.54 -0.31 0.00 0.00 175.10 172.75 1aqt n SER 10 N 0.57 1.77 0.29 4.85 3.41 0.16 -0.53 113.62 124.14 1aqt n SER 10 Ca -0.16 -2.86 0.14 0.00 -0.26 0.00 0.00 58.87 55.72 1aqt n SER 10 Cb 0.58 0.71 0.86 0.00 -0.26 0.00 0.00 64.21 66.10 1aqt n SER 10 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1aqt h ALA 11 N 1.47 1.64 0.00 7.33 0.00 -1.84 -3.27 119.26 124.59 1aqt h ALA 11 Ca -0.30 -0.00 -0.05 0.00 0.00 0.00 0.00 54.91 54.56 1aqt h ALA 11 Cb 1.05 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.83 1aqt h ALA 11 CO 0.48 -0.00 -1.24 0.39 0.00 0.00 0.00 179.25 178.88 1aqt n GLU 12 N -4.00 2.65 -4.41 0.00 4.71 -1.26 -5.08 120.64 113.25 1aqt n GLU 12 Ca -0.03 -0.01 -0.21 0.00 -0.01 0.00 0.00 57.16 56.91 1aqt n GLU 12 Cb 0.09 -1.09 -0.10 0.00 -1.01 0.00 0.00 31.44 29.32 1aqt n GLU 12 CO 0.00 0.00 0.00 -0.65 0.09 0.00 0.00 177.13 176.57 1aqt s GLN 13 N -2.13 1.50 -0.61 3.49 -0.21 -1.23 -5.08 119.66 115.38 1aqt s GLN 13 Ca -0.02 -1.74 0.03 0.00 0.02 0.00 0.00 55.36 53.65 1aqt s GLN 13 Cb 0.01 -1.15 0.15 0.00 1.00 0.00 0.00 33.01 33.02 1aqt s GLN 13 CO 0.15 0.08 0.39 -1.14 -2.12 0.00 0.00 175.29 172.65 1aqt s GLN 14 N -3.70 2.30 0.33 2.91 0.74 -1.26 -0.67 119.66 120.31 1aqt s GLN 14 Ca 0.28 -2.86 0.05 0.00 0.05 0.00 0.00 55.36 52.88 1aqt s GLN 14 Cb 0.02 -3.46 0.69 0.00 1.10 0.00 0.00 33.01 31.36 1aqt s GLN 14 CO 0.11 -1.18 1.89 0.52 -0.55 0.00 0.00 175.29 176.08 1aqt h MET 15 N 6.25 0.81 -2.67 1.67 2.86 -1.20 -3.45 114.93 119.19 1aqt h MET 15 Ca 0.01 -0.05 -0.08 0.00 -2.06 0.00 0.00 59.70 57.52 1aqt h MET 15 Cb 0.86 -0.18 -0.18 0.00 0.06 0.00 0.00 31.60 32.15 1aqt h MET 15 CO 0.71 0.54 -0.02 0.12 1.06 0.00 0.00 176.91 179.32 1aqt s PHE 16 N -5.78 -0.40 -0.29 -0.22 2.19 -0.84 -4.96 117.98 107.68 1aqt s PHE 16 Ca -0.11 0.55 -0.02 0.00 0.33 0.00 0.00 56.93 57.69 1aqt s PHE 16 Cb 0.21 0.28 0.19 0.00 -1.31 0.00 0.00 43.02 42.39 1aqt s PHE 16 CO 0.79 -0.56 0.78 0.45 1.83 0.00 0.00 175.22 178.51 1aqt s SER 17 N -1.61 -1.11 0.00 6.13 0.15 -1.24 -1.01 113.70 115.01 1aqt s SER 17 Ca -0.09 0.25 0.00 0.00 0.70 0.00 0.00 55.95 56.81 1aqt s SER 17 Cb -0.02 1.75 0.00 0.00 -1.71 0.00 0.00 66.02 66.04 1aqt s SER 17 CO 0.03 -0.20 0.00 0.61 1.20 0.00 0.00 173.24 174.87 1aqt n GLY 18 N 5.33 -1.33 3.74 9.45 0.00 -0.76 -5.00 105.19 116.61 1aqt n GLY 18 Ca 0.04 -1.02 -0.40 0.00 0.00 0.00 0.00 46.02 44.64 1aqt n GLY 18 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1aqt s LEU 19 N 0.00 4.42 0.17 0.99 1.43 -1.26 -1.28 118.68 123.15 1aqt s LEU 19 Ca 0.00 1.44 0.04 0.00 -1.03 0.00 0.00 54.13 54.58 1aqt s LEU 19 Cb 0.00 -3.26 -0.05 0.00 0.03 0.00 0.00 46.19 42.91 1aqt s LEU 19 CO 0.00 -0.04 -0.06 0.68 0.23 0.00 0.00 176.35 177.17 1aqt s VAL 20 N 0.19 1.03 -0.09 -1.59 -7.23 -0.86 -3.61 120.40 108.25 1aqt s VAL 20 Ca 0.40 -2.03 0.11 0.00 -1.81 0.00 0.00 61.98 58.64 1aqt s VAL 20 Cb -0.20 -2.02 -0.24 0.00 0.56 0.00 0.00 36.38 34.48 1aqt s VAL 20 CO 0.23 -0.59 0.48 -0.62 -0.31 0.00 0.00 175.10 174.28 1aqt n GLU 21 N -0.26 0.66 -3.66 4.82 1.02 -0.42 -2.39 120.64 120.42 1aqt n GLU 21 Ca -0.08 0.23 -0.03 0.00 -0.02 0.00 0.00 57.16 57.25 1aqt n GLU 21 Cb 0.62 -1.72 -0.01 0.00 -0.02 0.00 0.00 31.44 30.31 1aqt n GLU 21 CO 0.00 0.00 0.00 -1.59 1.18 0.00 0.00 177.13 176.72 1aqt s LYS 22 N -2.57 0.83 0.06 3.49 -2.85 -1.22 -4.17 119.74 113.31 1aqt s LYS 22 Ca -0.09 -0.42 -0.13 0.00 -1.00 0.00 0.00 55.97 54.32 1aqt s LYS 22 Cb 0.07 0.31 0.02 0.00 -2.06 0.00 0.00 37.83 36.17 1aqt s LYS 22 CO 0.81 -0.38 0.29 0.96 0.10 0.00 0.00 175.35 177.14 1aqt s ILE 23 N -2.95 0.09 -0.11 3.79 -4.36 -1.04 -1.65 121.20 114.97 1aqt s ILE 23 Ca 0.11 -0.75 -0.00 0.00 -0.26 0.00 0.00 60.65 59.75 1aqt s ILE 23 Cb 0.00 -1.02 0.02 0.00 1.25 0.00 0.00 42.46 42.72 1aqt s ILE 23 CO -0.02 -0.41 -0.09 -1.10 0.24 0.00 0.00 174.94 173.56 1aqt s GLN 24 N -2.87 1.61 0.43 0.37 -0.21 -0.81 -1.08 119.66 117.10 1aqt s GLN 24 Ca -0.03 -0.30 0.07 0.00 0.02 0.00 0.00 55.36 55.12 1aqt s GLN 24 Cb 0.00 -1.60 -0.06 0.00 1.00 0.00 0.00 33.01 32.35 1aqt s GLN 24 CO -0.05 -0.23 0.11 0.14 -2.12 0.00 0.00 175.29 173.14 1aqt s VAL 25 N 1.56 2.05 -1.01 1.09 -7.23 -0.56 -1.00 120.40 115.29 1aqt s VAL 25 Ca 0.02 -1.83 -0.04 0.00 -1.81 0.00 0.00 61.98 58.32 1aqt s VAL 25 Cb -0.13 -2.88 0.26 0.00 0.56 0.00 0.00 36.38 34.19 1aqt s VAL 25 CO -0.07 0.00 1.06 0.41 -0.31 0.00 0.00 175.10 176.19 1aqt n THR 26 N -1.16 4.06 -0.32 5.32 -1.04 -1.21 -1.05 114.28 118.88 1aqt n THR 26 Ca -0.04 -5.40 -0.30 0.00 -2.04 0.00 0.00 64.05 56.26 1aqt n THR 26 Cb 0.66 -2.38 0.29 0.00 -1.82 0.00 0.00 70.33 67.08 1aqt n THR 26 CO 0.00 0.00 0.00 -0.83 -0.64 0.00 0.00 175.07 173.60 1aqt s GLY 27 N -0.08 1.40 0.20 3.41 0.00 -0.84 -0.99 107.32 110.42 1aqt s GLY 27 Ca 0.31 -0.77 -0.06 0.00 0.00 0.00 0.00 44.72 44.20 1aqt s GLY 27 CO -0.05 0.24 1.61 0.23 0.00 0.00 0.00 173.10 175.12 1aqt h SER 28 N -3.47 0.86 0.78 1.64 0.87 -1.35 -3.18 113.55 109.71 1aqt h SER 28 Ca -0.44 -0.31 0.00 0.00 -1.23 0.00 0.00 61.79 59.80 1aqt h SER 28 Cb 1.34 -0.24 0.00 0.00 -0.44 0.00 0.00 62.40 63.07 1aqt h SER 28 CO 0.29 1.05 -0.42 -0.62 -0.53 0.00 0.00 176.83 176.60 1aqt n GLU 29 N -4.11 0.11 -0.27 2.24 4.71 -1.26 -5.00 120.64 117.06 1aqt n GLU 29 Ca 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 57.16 57.20 1aqt n GLU 29 Cb 0.44 -1.58 0.00 0.00 -1.01 0.00 0.00 31.44 29.29 1aqt n GLU 29 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1aqt n GLY 30 N 1.43 0.81 3.70 0.62 0.00 -1.20 -5.08 105.19 105.47 1aqt n GLY 30 Ca 0.05 -1.88 -0.42 0.00 0.00 0.00 0.00 46.02 43.77 1aqt n GLY 30 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1aqt s GLU 31 N -1.63 4.15 -0.05 1.61 2.12 -1.26 -1.99 118.70 121.64 1aqt s GLU 31 Ca 0.00 2.54 0.03 0.00 0.36 0.00 0.00 54.97 57.89 1aqt s GLU 31 Cb 0.00 -3.43 -0.03 0.00 0.26 0.00 0.00 34.13 30.94 1aqt s GLU 31 CO 0.00 -0.78 -0.12 -0.51 -0.54 0.00 0.00 175.26 173.31 1aqt s LEU 32 N 2.19 2.89 -0.22 2.70 1.43 -0.21 -4.90 118.68 122.56 1aqt s LEU 32 Ca 0.77 -0.14 -0.01 0.00 -1.03 0.00 0.00 54.13 53.72 1aqt s LEU 32 Cb -0.46 -1.60 0.01 0.00 0.03 0.00 0.00 46.19 44.17 1aqt s LEU 32 CO 0.34 0.35 -0.10 -0.83 0.23 0.00 0.00 176.35 176.34 1aqt s GLY 33 N -0.78 1.54 -0.22 -3.19 0.00 -1.26 -1.50 107.32 101.91 1aqt s GLY 33 Ca 0.12 -1.28 -0.05 0.00 0.00 0.00 0.00 44.72 43.51 1aqt s GLY 33 CO 0.01 0.41 -0.02 -0.42 0.00 0.00 0.00 173.10 173.08 1aqt s ILE 34 N 1.37 3.58 0.40 0.90 1.09 -0.24 -4.99 121.20 123.30 1aqt s ILE 34 Ca 0.04 -0.42 0.07 0.00 -1.10 0.00 0.00 60.65 59.24 1aqt s ILE 34 Cb -0.15 -2.64 -0.05 0.00 -1.06 0.00 0.00 42.46 38.56 1aqt s ILE 34 CO -0.07 0.41 0.17 -0.31 -0.10 0.00 0.00 174.94 175.04 1aqt s TYR 35 N 1.46 2.61 0.34 3.97 1.51 -1.26 -2.51 117.35 123.47 1aqt s TYR 35 Ca 0.05 -0.57 -0.29 0.00 -1.01 0.00 0.00 57.07 55.26 1aqt s TYR 35 Cb -0.14 -1.91 -0.11 0.00 -0.11 0.00 0.00 41.96 39.68 1aqt s TYR 35 CO -0.02 0.21 1.54 -2.14 -1.11 0.00 0.00 175.55 174.04 1aqt s PRO 36 N -3.89 4.10 0.00 -1.71 0.02 -1.26 -1.99 135.00 130.27 1aqt s PRO 36 Ca 0.40 2.59 0.00 0.00 0.02 0.00 0.00 61.00 64.02 1aqt s PRO 36 Cb 0.03 -2.99 0.00 0.00 0.02 0.00 0.00 34.50 31.57 1aqt s PRO 36 CO 0.22 -0.59 0.00 0.41 -0.33 0.00 0.00 177.00 176.71 1aqt n GLY 37 N 1.19 0.53 3.75 0.52 0.00 -1.26 -4.93 105.19 105.00 1aqt n GLY 37 Ca 0.04 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.70 1aqt n GLY 37 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1aqt s HIS 38 N -2.14 2.40 0.41 1.61 5.04 -0.84 -4.98 115.29 116.78 1aqt s HIS 38 Ca 0.00 1.50 -0.25 0.00 -1.54 0.00 0.00 55.06 54.77 1aqt s HIS 38 Cb 0.00 -3.53 -0.08 0.00 0.04 0.00 0.00 32.58 29.01 1aqt s HIS 38 CO 0.00 -2.28 1.14 0.00 -2.34 0.00 0.00 174.74 171.26 1aqt s ALA 39 N -1.54 3.11 0.33 1.58 0.00 -1.26 -4.87 121.76 119.11 1aqt s ALA 39 Ca 0.76 0.90 -0.25 0.00 0.00 0.00 0.00 51.96 53.36 1aqt s ALA 39 Cb -0.32 -3.35 -0.14 0.00 0.00 0.00 0.00 23.12 19.31 1aqt s ALA 39 CO 0.35 -0.47 0.71 -2.30 0.00 0.00 0.00 175.76 174.06 1aqt n PRO 40 N -0.04 0.76 -3.63 0.00 -0.02 -1.26 -4.90 135.00 125.91 1aqt n PRO 40 Ca 0.05 0.27 -0.13 0.00 -2.02 0.00 0.00 63.50 61.67 1aqt n PRO 40 Cb 0.47 -1.54 -0.06 0.00 -0.02 0.00 0.00 33.50 32.35 1aqt n PRO 40 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 1aqt s LEU 41 N 1.47 0.24 -0.26 2.45 2.96 -0.75 -4.98 118.68 119.81 1aqt s LEU 41 Ca 0.62 0.06 -0.03 0.00 -0.22 0.00 0.00 54.13 54.56 1aqt s LEU 41 Cb -0.70 1.87 0.10 0.00 0.50 0.00 0.00 46.19 47.97 1aqt s LEU 41 CO 0.58 -0.68 0.18 -0.22 -1.32 0.00 0.00 176.35 174.90 1aqt s LEU 42 N -1.98 0.20 0.12 -0.68 0.20 -1.26 -1.07 118.68 114.21 1aqt s LEU 42 Ca -0.05 -0.88 0.01 0.00 0.69 0.00 0.00 54.13 53.90 1aqt s LEU 42 Cb -0.01 0.02 -0.04 0.00 -0.43 0.00 0.00 46.19 45.72 1aqt s LEU 42 CO -0.02 -0.40 -0.03 0.28 -0.29 0.00 0.00 176.35 175.90 1aqt s THR 43 N 2.21 0.59 0.12 3.68 -1.32 -0.22 -4.99 115.64 115.71 1aqt s THR 43 Ca 0.08 -1.94 -0.14 0.00 -1.21 0.00 0.00 61.69 58.48 1aqt s THR 43 Cb -0.15 -1.86 -0.07 0.00 -1.51 0.00 0.00 72.50 68.91 1aqt s THR 43 CO -0.28 -0.70 0.51 0.00 -2.21 0.00 0.00 174.62 171.94 1aqt s ALA 44 N -3.71 3.62 -0.16 11.08 0.00 -1.26 0.54 121.76 131.86 1aqt s ALA 44 Ca 0.17 -0.17 -0.08 0.00 0.00 0.00 0.00 51.96 51.88 1aqt s ALA 44 Cb 0.06 -2.47 -0.04 0.00 0.00 0.00 0.00 23.12 20.66 1aqt s ALA 44 CO -0.01 0.47 0.11 0.42 0.00 0.00 0.00 175.76 176.75 1aqt s ILE 45 N -1.41 5.25 0.25 0.00 1.01 0.94 -0.84 121.20 126.41 1aqt s ILE 45 Ca 0.35 0.13 -0.11 0.00 0.00 0.00 0.00 60.65 61.02 1aqt s ILE 45 Cb -0.15 -3.34 -0.08 0.00 0.01 0.00 0.00 42.46 38.90 1aqt s ILE 45 CO 0.19 0.51 0.59 -0.54 0.00 0.00 0.00 174.94 175.69 1aqt s LYS 46 N -0.17 3.84 -0.26 2.79 -0.14 -0.16 -3.14 119.74 122.51 1aqt s LYS 46 Ca 0.10 0.36 -0.40 0.00 -1.36 0.00 0.00 55.97 54.66 1aqt s LYS 46 Cb -0.12 -2.60 -0.16 0.00 -1.68 0.00 0.00 37.83 33.28 1aqt s LYS 46 CO 0.01 0.28 1.73 -0.35 -0.76 0.00 0.00 175.35 176.26 1aqt n PRO 47 N -0.18 1.18 0.00 -1.68 -0.04 -1.21 -4.60 135.00 128.46 1aqt n PRO 47 Ca 0.01 0.43 0.00 0.00 -0.04 0.00 0.00 63.50 63.90 1aqt n PRO 47 Cb 0.53 -2.12 0.00 0.00 -0.04 0.00 0.00 33.50 31.87 1aqt n PRO 47 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1aqt n GLY 48 N 4.14 -0.78 3.66 0.55 0.00 0.88 -4.84 105.19 108.81 1aqt n GLY 48 Ca 0.26 0.65 -0.05 0.00 0.00 0.00 0.00 46.02 46.88 1aqt n GLY 48 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 1aqt s MET 49 N 2.14 1.05 -0.08 1.61 0.23 -1.26 -2.20 119.30 120.78 1aqt s MET 49 Ca 0.00 -0.53 0.01 0.00 -1.03 0.00 0.00 55.69 54.15 1aqt s MET 49 Cb 0.00 0.39 0.02 0.00 -1.53 0.00 0.00 34.83 33.71 1aqt s MET 49 CO 0.00 -0.48 -0.10 -1.50 -2.03 0.00 0.00 175.02 170.91 1aqt s ILE 50 N -3.21 1.10 -0.24 3.16 2.07 -0.53 -3.32 121.20 120.23 1aqt s ILE 50 Ca 0.10 -0.41 -0.13 0.00 -1.41 0.00 0.00 60.65 58.80 1aqt s ILE 50 Cb -0.01 -1.04 -0.04 0.00 0.13 0.00 0.00 42.46 41.49 1aqt s ILE 50 CO -0.02 0.36 0.30 -0.60 -1.91 0.00 0.00 174.94 173.07 1aqt s ARG 51 N 1.06 4.08 -0.29 3.50 3.52 -0.17 -2.60 118.95 128.04 1aqt s ARG 51 Ca -0.07 -0.04 -0.08 0.00 -0.13 0.00 0.00 55.73 55.41 1aqt s ARG 51 Cb -0.15 -3.58 -0.01 0.00 -1.56 0.00 0.00 34.95 29.65 1aqt s ARG 51 CO -0.01 -0.09 0.11 0.42 -0.81 0.00 0.00 175.30 174.92 1aqt s ILE 52 N 1.49 4.38 -0.70 4.11 1.01 -0.57 -1.92 121.20 129.00 1aqt s ILE 52 Ca 0.13 -0.40 -0.14 0.00 0.00 0.00 0.00 60.65 60.24 1aqt s ILE 52 Cb -0.15 -3.18 0.18 0.00 0.01 0.00 0.00 42.46 39.32 1aqt s ILE 52 CO 0.08 0.15 0.64 -0.69 0.00 0.00 0.00 174.94 175.12 1aqt s VAL 53 N 1.59 5.34 0.83 2.92 1.01 -0.66 -1.81 120.40 129.62 1aqt s VAL 53 Ca 0.05 -2.12 -0.11 0.00 0.00 0.00 0.00 61.98 59.80 1aqt s VAL 53 Cb -0.16 -4.36 0.09 0.00 0.00 0.00 0.00 36.38 31.95 1aqt s VAL 53 CO 0.05 -0.96 1.10 -0.54 0.00 0.00 0.00 175.10 174.75 1aqt s LYS 54 N 0.71 1.80 0.54 2.72 1.02 0.33 -1.30 119.74 125.56 1aqt s LYS 54 Ca 0.12 1.21 -0.19 0.00 0.02 0.00 0.00 55.97 57.13 1aqt s LYS 54 Cb -0.18 -1.84 -0.09 0.00 -0.52 0.00 0.00 37.83 35.20 1aqt s LYS 54 CO -0.04 -1.98 0.64 0.94 -0.92 0.00 0.00 175.35 173.99 1aqt n GLN 55 N -3.75 0.65 -0.96 1.68 7.27 -1.24 -2.30 117.38 118.74 1aqt n GLN 55 Ca 0.09 0.25 0.00 0.00 0.07 0.00 0.00 57.00 57.41 1aqt n GLN 55 Cb 0.53 -1.78 0.00 0.00 2.41 0.00 0.00 30.24 31.40 1aqt n GLN 55 CO 0.00 0.00 0.00 0.72 0.07 0.00 0.00 177.06 177.85 1aqt n HIS 56 N -1.48 0.00 -3.25 3.69 8.25 -1.26 -4.05 115.22 117.12 1aqt n HIS 56 Ca 0.12 0.00 -0.15 0.00 -0.26 0.00 0.00 57.72 57.42 1aqt n HIS 56 Cb 0.46 -0.09 0.08 0.00 1.12 0.00 0.00 29.99 31.55 1aqt n HIS 56 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1aqt n GLY 57 N -2.96 -0.26 3.41 -1.41 0.00 -0.97 -5.04 105.19 97.97 1aqt n GLY 57 Ca 0.00 0.03 -0.33 0.00 0.00 0.00 0.00 46.02 45.72 1aqt n GLY 57 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1aqt s HIS 58 N -3.30 2.72 0.17 1.61 3.76 -1.09 -4.96 115.29 114.19 1aqt s HIS 58 Ca 0.07 -0.42 0.03 0.00 -0.15 0.00 0.00 55.06 54.59 1aqt s HIS 58 Cb -0.03 -1.71 -0.03 0.00 1.11 0.00 0.00 32.58 31.91 1aqt s HIS 58 CO 0.62 -0.02 0.27 -1.21 -0.85 0.00 0.00 174.74 173.56 1aqt s GLU 59 N -0.23 3.34 -0.11 1.40 2.02 -1.26 -0.51 118.70 123.35 1aqt s GLU 59 Ca 0.01 -0.68 -0.06 0.00 0.02 0.00 0.00 54.97 54.25 1aqt s GLU 59 Cb -0.13 -2.89 0.05 0.00 0.10 0.00 0.00 34.13 31.25 1aqt s GLU 59 CO 0.03 0.49 0.27 -2.00 0.02 0.00 0.00 175.26 174.07 1aqt s GLU 60 N -3.38 0.24 -0.14 1.61 2.12 -0.75 -4.96 118.70 113.45 1aqt s GLU 60 Ca 0.34 0.54 -0.01 0.00 0.36 0.00 0.00 54.97 56.20 1aqt s GLU 60 Cb -0.10 -0.07 -0.02 0.00 0.26 0.00 0.00 34.13 34.19 1aqt s GLU 60 CO 0.28 -0.15 -0.10 -0.06 -0.54 0.00 0.00 175.26 174.70 1aqt s PHE 61 N 1.13 2.89 -0.06 5.30 0.40 -1.26 -1.51 117.98 124.86 1aqt s PHE 61 Ca -0.08 -0.49 0.02 0.00 -0.60 0.00 0.00 56.93 55.78 1aqt s PHE 61 Cb -0.09 -1.88 0.01 0.00 0.51 0.00 0.00 43.02 41.58 1aqt s PHE 61 CO -0.08 -0.12 -0.12 0.42 0.70 0.00 0.00 175.22 176.02 1aqt s ILE 62 N 0.30 1.10 0.08 0.64 1.01 -1.07 0.52 121.20 123.78 1aqt s ILE 62 Ca -0.08 -0.47 -0.27 0.00 0.00 0.00 0.00 60.65 59.84 1aqt s ILE 62 Cb -0.15 -1.01 -0.06 0.00 0.01 0.00 0.00 42.46 41.25 1aqt s ILE 62 CO 0.05 0.35 0.86 -0.47 0.00 0.00 0.00 174.94 175.72 1aqt s TYR 63 N 0.64 3.78 -0.14 3.97 5.04 0.15 -1.45 117.35 129.35 1aqt s TYR 63 Ca -0.14 1.64 0.02 0.00 -2.44 0.00 0.00 57.07 56.15 1aqt s TYR 63 Cb -0.15 -2.93 0.01 0.00 0.35 0.00 0.00 41.96 39.24 1aqt s TYR 63 CO 0.03 0.25 -0.19 -0.51 -1.34 0.00 0.00 175.55 173.80 1aqt s LEU 64 N -0.09 1.98 0.44 6.97 1.43 -0.94 -2.07 118.68 126.41 1aqt s LEU 64 Ca 0.42 -0.56 0.28 0.00 -1.03 0.00 0.00 54.13 53.24 1aqt s LEU 64 Cb -0.22 -1.34 0.89 0.00 0.03 0.00 0.00 46.19 45.55 1aqt s LEU 64 CO 0.26 0.04 1.80 0.77 0.23 0.00 0.00 176.35 179.45 1aqt h SER 65 N 7.54 0.00 -0.41 2.29 4.64 -1.62 0.25 113.55 126.25 1aqt h SER 65 Ca -0.35 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.97 1aqt h SER 65 Cb 1.17 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.26 1aqt h SER 65 CO 0.55 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 177.12 1aqt n GLY 66 N 0.56 -0.57 0.00 -0.77 0.00 -1.26 -3.36 105.19 99.79 1aqt n GLY 66 Ca 0.03 -1.38 0.00 0.00 0.00 0.00 0.00 46.02 44.67 1aqt n GLY 66 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1aqt n GLY 67 N -1.10 -0.21 3.12 -0.02 0.00 -1.19 -1.26 105.19 104.53 1aqt n GLY 67 Ca 0.00 -1.30 -0.24 0.00 0.00 0.00 0.00 46.02 44.47 1aqt n GLY 67 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1aqt s ILE 68 N -2.98 1.26 -0.17 -0.61 1.01 0.51 -0.04 121.20 120.18 1aqt s ILE 68 Ca 0.00 -0.65 -0.04 0.00 0.00 0.00 0.00 60.65 59.96 1aqt s ILE 68 Cb 0.00 -1.08 -0.02 0.00 0.01 0.00 0.00 42.46 41.37 1aqt s ILE 68 CO 0.00 0.36 -0.03 -0.22 0.00 0.00 0.00 174.94 175.06 1aqt s LEU 69 N -0.12 3.22 -0.28 2.97 2.96 0.19 -0.79 118.68 126.82 1aqt s LEU 69 Ca 0.01 -0.17 0.01 0.00 -0.22 0.00 0.00 54.13 53.76 1aqt s LEU 69 Cb -0.09 -1.79 0.08 0.00 0.50 0.00 0.00 46.19 44.89 1aqt s LEU 69 CO 0.01 0.12 0.02 -0.70 -1.32 0.00 0.00 176.35 174.48 1aqt s GLU 70 N 0.63 1.33 -0.23 1.98 2.12 0.92 -1.06 118.70 124.40 1aqt s GLU 70 Ca -0.02 -1.25 -0.12 0.00 0.36 0.00 0.00 54.97 53.93 1aqt s GLU 70 Cb -0.14 -2.60 -0.05 0.00 0.26 0.00 0.00 34.13 31.61 1aqt s GLU 70 CO 0.02 -0.80 0.24 0.08 -0.54 0.00 0.00 175.26 174.26 1aqt s VAL 71 N 1.32 5.31 0.16 3.70 1.01 -0.24 -1.17 120.40 130.49 1aqt s VAL 71 Ca 0.03 0.36 0.01 0.00 0.00 0.00 0.00 61.98 62.37 1aqt s VAL 71 Cb -0.18 -3.58 -0.04 0.00 0.00 0.00 0.00 36.38 32.58 1aqt s VAL 71 CO -0.12 0.32 0.03 -1.10 0.00 0.00 0.00 175.10 174.23 1aqt s GLN 72 N 1.13 1.05 -0.08 2.72 -1.52 -0.60 -1.81 119.66 120.54 1aqt s GLN 72 Ca 0.11 -1.51 -0.32 0.00 -1.95 0.00 0.00 55.36 51.69 1aqt s GLN 72 Cb -0.14 -0.05 -0.10 0.00 -0.22 0.00 0.00 33.01 32.50 1aqt s GLN 72 CO 0.05 -0.20 1.98 -2.30 -0.25 0.00 0.00 175.29 174.58 1aqt n PRO 73 N -0.19 2.30 0.00 2.91 -0.02 -1.26 -2.24 135.00 136.50 1aqt n PRO 73 Ca -0.06 0.81 0.00 0.00 -2.02 0.00 0.00 63.50 62.24 1aqt n PRO 73 Cb 0.64 -2.82 0.00 0.00 -0.02 0.00 0.00 33.50 31.29 1aqt n PRO 73 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1aqt n GLY 74 N 4.77 1.94 3.09 -1.23 0.00 -1.26 -4.93 105.19 107.57 1aqt n GLY 74 Ca 0.24 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 46.00 1aqt n GLY 74 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1aqt s ASN 75 N -1.05 2.05 -0.07 1.61 3.84 -0.95 -1.55 114.94 118.83 1aqt s ASN 75 Ca 0.00 -0.35 0.04 0.00 0.21 0.00 0.00 52.86 52.76 1aqt s ASN 75 Cb 0.00 -0.81 0.00 0.00 -0.55 0.00 0.00 41.25 39.89 1aqt s ASN 75 CO 0.00 0.09 -0.19 -0.69 -2.79 0.00 0.00 177.10 173.52 1aqt s VAL 76 N 0.39 1.65 -0.03 -5.21 1.01 0.14 -1.55 120.40 116.80 1aqt s VAL 76 Ca -0.11 -0.81 0.03 0.00 0.00 0.00 0.00 61.98 61.09 1aqt s VAL 76 Cb -0.14 -1.44 0.00 0.00 0.00 0.00 0.00 36.38 34.80 1aqt s VAL 76 CO 0.04 0.47 -0.11 -0.89 0.00 0.00 0.00 175.10 174.60 1aqt s THR 77 N 0.27 0.96 -0.22 3.92 2.01 -0.32 -1.05 115.64 121.22 1aqt s THR 77 Ca -0.12 -0.46 0.01 0.00 0.31 0.00 0.00 61.69 61.43 1aqt s THR 77 Cb -0.15 -0.85 0.05 0.00 0.01 0.00 0.00 72.50 71.57 1aqt s THR 77 CO 0.05 0.29 -0.07 0.54 -0.69 0.00 0.00 174.62 174.74 1aqt s VAL 78 N 0.16 1.52 -0.36 3.82 0.11 -0.40 -0.05 120.40 125.19 1aqt s VAL 78 Ca -0.03 -1.09 -0.18 0.00 -2.93 0.00 0.00 61.98 57.74 1aqt s VAL 78 Cb -0.09 -1.71 -0.00 0.00 -1.53 0.00 0.00 36.38 33.04 1aqt s VAL 78 CO 0.01 0.01 0.53 -0.22 -3.33 0.00 0.00 175.10 172.09 1aqt s LEU 79 N 1.42 4.36 -0.02 2.54 2.96 0.03 -2.21 118.68 127.77 1aqt s LEU 79 Ca -0.04 -0.04 -0.04 0.00 -0.22 0.00 0.00 54.13 53.79 1aqt s LEU 79 Cb -0.18 -2.60 -0.04 0.00 0.50 0.00 0.00 46.19 43.87 1aqt s LEU 79 CO -0.07 -0.50 0.20 0.00 -1.32 0.00 0.00 176.35 174.66 1aqt s ALA 80 N 2.43 3.92 -0.00 5.97 0.00 0.31 -0.36 121.76 134.02 1aqt s ALA 80 Ca 0.19 -0.69 -0.02 0.00 0.00 0.00 0.00 51.96 51.43 1aqt s ALA 80 Cb -0.15 -1.95 -0.01 0.00 0.00 0.00 0.00 23.12 21.00 1aqt s ALA 80 CO 0.14 0.70 0.48 -0.44 0.00 0.00 0.00 175.76 176.64 1aqt h ASP 81 N 4.00 -0.07 -3.54 0.00 3.32 -1.51 -3.38 116.42 115.24 1aqt h ASP 81 Ca -0.50 0.00 -0.59 0.00 0.02 0.00 0.00 57.03 55.96 1aqt h ASP 81 Cb 1.20 0.02 -0.33 0.00 0.22 0.00 0.00 39.33 40.44 1aqt h ASP 81 CO 0.67 -0.01 -0.85 -0.89 -1.72 0.00 0.00 179.24 176.44 1aqt s THR 82 N -2.12 1.58 -0.04 0.35 2.01 -1.26 -4.70 115.64 111.45 1aqt s THR 82 Ca -0.01 -0.75 0.02 0.00 0.31 0.00 0.00 61.69 61.25 1aqt s THR 82 Cb 0.00 -1.38 0.01 0.00 0.01 0.00 0.00 72.50 71.15 1aqt s THR 82 CO 0.04 0.45 -0.07 0.00 -0.69 0.00 0.00 174.62 174.35 1aqt s ALA 83 N 0.36 0.80 -0.03 7.40 0.00 -1.26 -1.67 121.76 127.36 1aqt s ALA 83 Ca -0.13 -0.20 -0.00 0.00 0.00 0.00 0.00 51.96 51.63 1aqt s ALA 83 Cb -0.15 -0.39 0.03 0.00 0.00 0.00 0.00 23.12 22.61 1aqt s ALA 83 CO 0.05 0.07 0.02 0.42 0.00 0.00 0.00 175.76 176.32 1aqt s ILE 84 N 0.58 0.01 0.43 0.00 1.01 -0.88 -5.00 121.20 117.34 1aqt s ILE 84 Ca -0.09 0.21 -0.26 0.00 0.00 0.00 0.00 60.65 60.51 1aqt s ILE 84 Cb -0.12 -0.15 -0.09 0.00 0.01 0.00 0.00 42.46 42.11 1aqt s ILE 84 CO 0.01 0.12 1.39 -0.60 0.00 0.00 0.00 174.94 175.86 1aqt s ARG 85 N 1.20 3.82 0.30 2.79 3.52 -1.26 -0.67 118.95 128.64 1aqt s ARG 85 Ca -0.07 2.35 0.04 0.00 -0.13 0.00 0.00 55.73 57.91 1aqt s ARG 85 Cb -0.13 -2.72 0.64 0.00 -1.56 0.00 0.00 34.95 31.18 1aqt s ARG 85 CO -0.03 -0.69 1.82 0.78 -0.81 0.00 0.00 175.30 176.37 1aqt h GLY 86 N 2.50 1.67 2.00 8.12 0.00 -0.29 -0.25 103.07 116.82 1aqt h GLY 86 Ca -0.50 -0.39 0.00 0.00 0.00 0.00 0.00 47.33 46.43 1aqt h GLY 86 CO 0.62 0.07 0.00 0.61 0.00 0.00 0.00 176.54 177.84 1aqt n GLN 87 N -4.67 0.11 0.00 4.80 0.00 -1.26 -2.52 117.38 113.84 1aqt n GLN 87 Ca 0.21 0.40 0.11 0.00 0.00 0.00 0.00 57.00 57.71 1aqt n GLN 87 Cb 0.44 -1.74 -0.05 0.00 0.00 0.00 0.00 30.24 28.89 1aqt n GLN 87 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.06 176.81 1aqt n ASP 88 N -1.95 1.40 -4.79 2.61 8.00 -0.11 -4.95 116.55 116.76 1aqt n ASP 88 Ca 0.02 -1.18 -0.34 0.00 0.71 0.00 0.00 54.79 53.99 1aqt n ASP 88 Cb 0.17 0.75 -0.02 0.00 -0.02 0.00 0.00 41.12 42.00 1aqt n ASP 88 CO 0.00 0.00 0.00 -0.76 -0.39 0.00 0.00 177.20 176.05 1aqt s LEU 89 N -2.78 3.79 -0.21 0.64 1.43 -1.05 -4.98 118.68 115.52 1aqt s LEU 89 Ca 0.13 2.05 -0.03 0.00 -1.03 0.00 0.00 54.13 55.24 1aqt s LEU 89 Cb 0.17 -4.57 -0.01 0.00 0.03 0.00 0.00 46.19 41.81 1aqt s LEU 89 CO 0.74 -1.01 -0.07 -0.62 0.23 0.00 0.00 176.35 175.62 1aqt s ASP 90 N -1.90 4.15 0.22 2.29 2.15 -1.26 -5.01 116.67 117.31 1aqt s ASP 90 Ca 0.70 -0.42 -0.09 0.00 0.43 0.00 0.00 52.55 53.18 1aqt s ASP 90 Cb -0.20 -1.70 0.21 0.00 -0.30 0.00 0.00 42.92 40.93 1aqt s ASP 90 CO 0.24 -0.01 1.88 -0.08 -0.17 0.00 0.00 175.17 177.03 1aqt h GLU 91 N 8.01 1.00 -0.58 4.34 4.81 -1.97 -0.67 114.58 129.52 1aqt h GLU 91 Ca -0.41 -0.06 -0.07 0.00 -0.13 0.00 0.00 59.36 58.68 1aqt h GLU 91 Cb 1.16 -0.23 -0.02 0.00 0.63 0.00 0.00 28.75 30.29 1aqt h GLU 91 CO 0.61 0.66 0.06 0.00 -0.73 0.00 0.00 179.01 179.61 1aqt h ALA 92 N 1.32 1.02 -0.41 2.92 0.00 -1.98 0.44 119.26 122.56 1aqt h ALA 92 Ca 0.31 -0.26 -0.13 0.00 0.00 0.00 0.00 54.91 54.82 1aqt h ALA 92 Cb -0.05 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.50 1aqt h ALA 92 CO -0.09 0.62 -0.27 0.00 0.00 0.00 0.00 179.25 179.50 1aqt h ARG 93 N 0.89 0.88 -0.28 0.00 2.47 -1.85 -0.80 114.38 115.70 1aqt h ARG 93 Ca 0.18 -0.40 -0.19 0.00 -1.26 0.00 0.00 59.98 58.31 1aqt h ARG 93 Cb 0.44 -0.02 0.00 0.00 -1.65 0.00 0.00 29.97 28.74 1aqt h ARG 93 CO 0.01 1.04 -0.57 0.00 0.56 0.00 0.00 179.97 181.02 1aqt h ALA 94 N 0.93 0.44 -0.80 0.04 0.00 -0.87 -2.55 119.26 116.45 1aqt h ALA 94 Ca 0.09 -0.52 0.02 0.00 0.00 0.00 0.00 54.91 54.49 1aqt h ALA 94 Cb 0.83 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.51 1aqt h ALA 94 CO 0.07 0.68 0.53 1.98 0.00 0.00 0.00 179.25 182.51 1aqt h MET 95 N 0.66 1.03 -0.19 0.00 -1.53 -0.82 -1.84 114.93 112.24 1aqt h MET 95 Ca 0.01 -0.06 0.02 0.00 -3.44 0.00 0.00 59.70 56.23 1aqt h MET 95 Cb 1.19 -0.23 -0.02 0.00 -0.55 0.00 0.00 31.60 31.98 1aqt h MET 95 CO 0.13 0.68 0.05 1.49 0.14 0.00 0.00 176.91 179.40 1aqt h GLU 96 N 1.06 0.13 -0.84 0.39 4.57 -1.04 -2.18 114.58 116.67 1aqt h GLU 96 Ca 0.30 -0.01 0.03 0.00 -1.18 0.00 0.00 59.36 58.50 1aqt h GLU 96 Cb -0.08 -0.03 -0.05 0.00 -0.16 0.00 0.00 28.75 28.43 1aqt h GLU 96 CO -0.08 0.09 0.55 0.00 -1.18 0.00 0.00 179.01 178.38 1aqt h ALA 97 N 1.13 1.10 -0.91 2.92 0.00 -1.00 -1.26 119.26 121.24 1aqt h ALA 97 Ca 0.09 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.94 1aqt h ALA 97 Cb 0.07 -0.30 -0.04 0.00 0.00 0.00 0.00 17.79 17.51 1aqt h ALA 97 CO -0.10 0.40 0.50 -0.22 0.00 0.00 0.00 179.25 179.83 1aqt h LYS 98 N 1.08 1.26 0.02 0.00 3.64 -1.04 -0.83 116.57 120.70 1aqt h LYS 98 Ca 0.33 -0.14 -0.00 0.00 -1.27 0.00 0.00 60.65 59.56 1aqt h LYS 98 Cb -0.03 -0.25 0.00 0.00 -0.41 0.00 0.00 32.23 31.54 1aqt h LYS 98 CO -0.10 0.92 -0.01 -0.09 -2.27 0.00 0.00 179.45 177.90 1aqt h ARG 99 N 1.27 -0.02 -0.55 1.90 1.12 -0.79 0.28 114.38 117.57 1aqt h ARG 99 Ca 0.32 0.00 0.07 0.00 -1.11 0.00 0.00 59.98 59.26 1aqt h ARG 99 Cb 0.02 0.01 -0.03 0.00 -0.01 0.00 0.00 29.97 29.95 1aqt h ARG 99 CO -0.05 0.32 0.37 0.87 -3.11 0.00 0.00 179.97 178.37 1aqt h LYS 100 N -0.37 0.45 -0.00 0.20 1.57 -1.01 -2.03 116.57 115.38 1aqt h LYS 100 Ca -0.00 -0.03 -0.04 0.00 -1.87 0.00 0.00 60.65 58.71 1aqt h LYS 100 Cb 0.36 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.57 1aqt h LYS 100 CO 0.00 0.30 -0.15 0.00 -0.57 0.00 0.00 179.45 179.03 1aqt h ALA 101 N 1.71 0.02 -0.59 3.86 0.00 -0.94 -2.52 119.26 120.81 1aqt h ALA 101 Ca 0.24 -0.44 0.14 0.00 0.00 0.00 0.00 54.91 54.85 1aqt h ALA 101 Cb 0.37 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.13 1aqt h ALA 101 CO -0.07 0.01 0.41 0.93 0.00 0.00 0.00 179.25 180.53 1aqt h GLU 102 N -0.61 0.18 0.00 0.00 5.08 0.05 0.27 114.58 119.56 1aqt h GLU 102 Ca -0.02 -0.01 -0.01 0.00 -1.00 0.00 0.00 59.36 58.32 1aqt h GLU 102 Cb 0.92 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 30.13 1aqt h GLU 102 CO 0.03 0.12 -0.95 1.05 -1.00 0.00 0.00 179.01 178.26 1aqt h GLU 103 N 0.19 0.00 -0.03 2.33 4.11 -1.47 -3.18 114.58 116.53 1aqt h GLU 103 Ca 0.28 0.00 -0.11 0.00 0.07 0.00 0.00 59.36 59.60 1aqt h GLU 103 Cb 0.85 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.09 1aqt h GLU 103 CO -0.05 0.01 -0.49 1.25 0.07 0.00 0.00 179.01 179.81 1aqt h HIS 104 N 0.00 0.09 -0.09 2.06 2.76 -0.07 -3.08 115.15 116.82 1aqt h HIS 104 Ca -0.01 -0.03 -0.02 0.00 -2.20 0.00 0.00 60.37 58.12 1aqt h HIS 104 Cb 1.02 -0.02 -0.00 0.00 1.55 0.00 0.00 27.41 29.96 1aqt h HIS 104 CO 0.00 0.55 -0.01 0.82 -1.30 0.00 0.00 177.93 178.00 1aqt h ILE 105 N 0.06 1.26 -0.21 6.26 2.04 -1.12 -2.88 117.51 122.92 1aqt h ILE 105 Ca 0.00 -0.83 -0.14 0.00 1.00 0.00 0.00 64.86 64.89 1aqt h ILE 105 Cb 0.89 1.65 -0.06 0.00 -0.74 0.00 0.00 36.82 38.55 1aqt h ILE 105 CO 0.07 0.23 0.18 -1.54 0.00 0.00 0.00 178.15 177.09 1aqt n SER 106 N -4.82 5.58 0.00 1.72 3.41 -1.17 -2.19 113.62 116.16 1aqt n SER 106 Ca -0.06 -2.66 0.00 0.00 -0.26 0.00 0.00 58.87 55.89 1aqt n SER 106 Cb 0.21 -1.05 0.00 0.00 -0.26 0.00 0.00 64.21 63.11 1aqt n SER 106 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1aqt n SER 107 N 0.92 0.00 -4.45 4.04 7.64 -1.11 -5.02 113.62 115.65 1aqt n SER 107 Ca 0.13 0.00 -0.49 0.00 1.01 0.00 0.00 58.87 59.52 1aqt n SER 107 Cb 0.55 0.00 -0.08 0.00 -1.01 0.00 0.00 64.21 63.68 1aqt n SER 107 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1aqt n SER 108 N 0.00 1.86 -0.52 6.43 7.64 -0.93 -4.77 113.62 123.34 1aqt n SER 108 Ca 0.00 0.30 0.13 0.00 1.01 0.00 0.00 58.87 60.31 1aqt n SER 108 Cb 0.00 -1.24 0.37 0.00 -1.01 0.00 0.00 64.21 62.33 1aqt n SER 108 CO 0.00 0.00 0.00 1.57 -3.01 0.00 0.00 175.04 173.60 1aqt n HIS 109 N 10.46 0.00 -2.86 1.43 -0.00 -1.26 -4.97 115.22 118.02 1aqt n HIS 109 Ca 0.44 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.62 1aqt n HIS 109 Cb 0.23 -0.03 0.00 0.00 -0.12 0.00 0.00 29.99 30.07 1aqt n HIS 109 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1aqt n GLY 110 N 1.26 3.01 0.43 1.57 0.00 -1.26 -5.04 105.19 105.16 1aqt n GLY 110 Ca 0.16 -1.09 0.08 0.00 0.00 0.00 0.00 46.02 45.17 1aqt n GLY 110 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1aqt n ASP 111 N -0.90 1.79 -0.09 1.61 5.75 -1.26 -4.05 116.55 119.39 1aqt n ASP 111 Ca 0.00 -1.40 -0.19 0.00 -0.01 0.00 0.00 54.79 53.19 1aqt n ASP 111 Cb 0.00 0.35 -0.12 0.00 -1.03 0.00 0.00 41.12 40.32 1aqt n ASP 111 CO 0.00 0.00 0.00 1.62 -0.11 0.00 0.00 177.20 178.71 1aqt h VAL 112 N 2.12 1.23 0.00 2.12 3.04 -2.00 -3.28 116.25 119.47 1aqt h VAL 112 Ca 0.00 -2.24 -0.03 0.00 -1.01 0.00 0.00 66.70 63.42 1aqt h VAL 112 Cb 0.57 2.64 -0.00 0.00 -2.01 0.00 0.00 31.29 32.49 1aqt h VAL 112 CO 0.00 0.42 -0.14 -2.24 -1.01 0.00 0.00 177.57 174.59 1aqt h ASP 113 N -1.00 0.00 -0.11 3.17 2.03 -1.98 -3.05 116.42 115.48 1aqt h ASP 113 Ca -0.22 0.00 -0.04 0.00 -0.73 0.00 0.00 57.03 56.04 1aqt h ASP 113 Cb 1.19 0.00 -0.00 0.00 -0.83 0.00 0.00 39.33 39.69 1aqt h ASP 113 CO -0.14 0.14 -0.09 0.22 -1.03 0.00 0.00 179.24 178.35 1aqt h TYR 114 N 0.00 0.30 0.00 4.15 3.20 -1.72 -1.91 116.97 121.00 1aqt h TYR 114 Ca -0.00 -0.09 -0.01 0.00 3.14 0.00 0.00 58.73 61.78 1aqt h TYR 114 Cb 0.58 -0.07 -0.00 0.00 1.54 0.00 0.00 36.73 38.78 1aqt h TYR 114 CO 0.00 0.65 -0.03 0.00 -1.64 0.00 0.00 178.16 177.14 1aqt h ALA 115 N 0.61 1.54 0.11 1.82 0.00 -1.59 0.84 119.26 122.59 1aqt h ALA 115 Ca 0.02 -0.03 -0.28 0.00 0.00 0.00 0.00 54.91 54.62 1aqt h ALA 115 Cb 0.59 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.37 1aqt h ALA 115 CO 0.02 0.04 -1.34 0.37 0.00 0.00 0.00 179.25 178.35 1aqt h GLN 116 N 0.00 0.24 0.01 0.00 -0.00 -1.49 -1.93 115.11 111.94 1aqt h GLN 116 Ca -0.00 -0.40 -0.19 0.00 -0.00 0.00 0.00 58.65 58.05 1aqt h GLN 116 Cb 0.08 0.15 -0.02 0.00 0.00 0.00 0.00 27.48 27.69 1aqt h GLN 116 CO 0.00 1.15 -0.90 0.00 0.00 0.00 0.00 178.83 179.08 1aqt h ALA 117 N 0.59 0.51 -0.22 3.38 0.00 -0.42 -2.52 119.26 120.58 1aqt h ALA 117 Ca -0.17 -0.79 -0.10 0.00 0.00 0.00 0.00 54.91 53.86 1aqt h ALA 117 Cb 1.97 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 19.64 1aqt h ALA 117 CO 0.18 1.05 -0.28 1.03 0.00 0.00 0.00 179.25 181.22 1aqt h SER 118 N 0.03 0.44 -0.05 0.00 0.87 0.66 -1.84 113.55 113.66 1aqt h SER 118 Ca -0.03 -0.15 -0.02 0.00 -1.23 0.00 0.00 61.79 60.36 1aqt h SER 118 Cb 1.57 -0.12 -0.00 0.00 -0.44 0.00 0.00 62.40 63.41 1aqt h SER 118 CO 0.13 0.71 -0.04 0.00 -0.53 0.00 0.00 176.83 177.10 1aqt h ALA 119 N 1.32 0.08 -0.95 6.23 0.00 -1.26 -2.65 119.26 122.04 1aqt h ALA 119 Ca 0.05 -0.25 0.15 0.00 0.00 0.00 0.00 54.91 54.86 1aqt h ALA 119 Cb 0.70 -0.02 -0.08 0.00 0.00 0.00 0.00 17.79 18.39 1aqt h ALA 119 CO 0.05 -0.16 0.60 0.93 0.00 0.00 0.00 179.25 180.68 1aqt h GLU 120 N -0.30 0.75 -0.27 0.00 5.08 -1.27 -1.21 114.58 117.37 1aqt h GLU 120 Ca 0.01 -0.05 -0.18 0.00 -1.00 0.00 0.00 59.36 58.15 1aqt h GLU 120 Cb 0.51 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.59 1aqt h GLU 120 CO 0.01 0.50 -0.53 1.25 -1.00 0.00 0.00 179.01 179.24 1aqt h LEU 121 N 0.78 0.94 -0.38 1.33 5.85 -1.30 -2.78 115.31 119.74 1aqt h LEU 121 Ca 0.49 -0.54 0.07 0.00 0.84 0.00 0.00 57.88 58.74 1aqt h LEU 121 Cb 0.71 -0.27 -0.06 0.00 0.37 0.00 0.00 40.66 41.41 1aqt h LEU 121 CO -0.25 1.30 0.00 0.00 -0.34 0.00 0.00 178.44 179.15 1aqt h ALA 122 N 0.66 0.35 -0.76 1.25 0.00 -0.85 0.30 119.26 120.20 1aqt h ALA 122 Ca 0.01 0.11 0.05 0.00 0.00 0.00 0.00 54.91 55.08 1aqt h ALA 122 Cb 1.14 0.19 -0.05 0.00 0.00 0.00 0.00 17.79 19.07 1aqt h ALA 122 CO 0.12 -0.39 0.46 0.87 0.00 0.00 0.00 179.25 180.31 1aqt h LYS 123 N 0.10 0.84 -0.21 0.00 1.57 -1.45 0.14 116.57 117.56 1aqt h LYS 123 Ca 0.19 -0.05 -0.05 0.00 -1.87 0.00 0.00 60.65 58.87 1aqt h LYS 123 Cb 0.26 -0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.38 1aqt h LYS 123 CO -0.31 0.56 -0.07 0.00 -0.57 0.00 0.00 179.45 179.05 1aqt h ALA 124 N 1.36 0.29 -0.46 3.86 0.00 -0.96 -1.54 119.26 121.81 1aqt h ALA 124 Ca 0.33 -0.27 0.01 0.00 0.00 0.00 0.00 54.91 54.98 1aqt h ALA 124 Cb 0.13 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1aqt h ALA 124 CO -0.16 0.09 0.30 0.82 0.00 0.00 0.00 179.25 180.31 1aqt h ILE 125 N 0.13 1.10 -0.49 0.00 1.08 -0.19 -2.52 117.51 116.63 1aqt h ILE 125 Ca 0.05 -0.21 0.05 0.00 -0.39 0.00 0.00 64.86 64.36 1aqt h ILE 125 Cb 0.54 0.44 -0.05 0.00 -3.07 0.00 0.00 36.82 34.68 1aqt h ILE 125 CO 0.02 0.11 0.23 0.00 -0.69 0.00 0.00 178.15 177.83 1aqt h ALA 126 N 1.18 0.62 -0.58 1.87 0.00 -0.63 -1.24 119.26 120.47 1aqt h ALA 126 Ca 0.17 0.03 0.02 0.00 0.00 0.00 0.00 54.91 55.13 1aqt h ALA 126 Cb -0.05 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 17.65 1aqt h ALA 126 CO -0.05 -0.13 0.36 1.96 0.00 0.00 0.00 179.25 181.40 1aqt h GLN 127 N 0.46 0.70 -0.28 0.00 4.20 -1.00 -1.98 115.11 117.21 1aqt h GLN 127 Ca 0.22 -0.04 -0.06 0.00 0.06 0.00 0.00 58.65 58.83 1aqt h GLN 127 Cb 0.15 -0.16 -0.02 0.00 0.30 0.00 0.00 27.48 27.76 1aqt h GLN 127 CO -0.17 0.46 -0.09 -0.07 -0.67 0.00 0.00 178.83 178.29 1aqt h LEU 128 N 0.72 0.43 -0.09 1.46 3.38 -1.01 -0.87 115.31 119.33 1aqt h LEU 128 Ca 0.23 -0.10 -0.01 0.00 0.09 0.00 0.00 57.88 58.09 1aqt h LEU 128 Cb -0.01 -0.11 -0.00 0.00 0.09 0.00 0.00 40.66 40.62 1aqt h LEU 128 CO -0.08 0.56 0.02 -0.09 0.09 0.00 0.00 178.44 178.94 1aqt h ARG 129 N 0.42 0.15 -0.52 1.13 2.43 -0.59 -1.74 114.38 115.66 1aqt h ARG 129 Ca 0.08 -0.04 0.01 0.00 -0.81 0.00 0.00 59.98 59.22 1aqt h ARG 129 Cb 0.43 -0.02 -0.03 0.00 -0.42 0.00 0.00 29.97 29.93 1aqt h ARG 129 CO 0.02 0.34 0.34 0.28 -1.51 0.00 0.00 179.97 179.45 1aqt h VAL 130 N -0.07 1.13 -0.17 0.20 2.07 -1.09 0.75 116.25 119.06 1aqt h VAL 130 Ca 0.03 -0.24 0.05 0.00 0.82 0.00 0.00 66.70 67.36 1aqt h VAL 130 Cb 0.26 0.37 -0.05 0.00 -1.52 0.00 0.00 31.29 30.35 1aqt h VAL 130 CO 0.00 0.13 -0.17 0.40 0.02 0.00 0.00 177.57 177.95 1aqt h ILE 131 N 0.70 0.54 -0.32 4.57 2.04 -1.04 -0.42 117.51 123.57 1aqt h ILE 131 Ca 0.19 0.00 -0.10 0.00 1.00 0.00 0.00 64.86 65.95 1aqt h ILE 131 Cb -0.08 0.54 -0.01 0.00 -0.74 0.00 0.00 36.82 36.53 1aqt h ILE 131 CO -0.04 0.00 -0.23 -0.33 0.00 0.00 0.00 178.15 177.55 1aqt h GLU 132 N -0.20 0.63 0.00 2.37 4.39 -0.94 -2.32 114.58 118.51 1aqt h GLU 132 Ca 0.11 -0.24 -0.04 0.00 0.34 0.00 0.00 59.36 59.53 1aqt h GLU 132 Cb 0.36 -0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 28.97 1aqt h GLU 132 CO -0.28 0.81 -0.21 -0.07 -1.16 0.00 0.00 179.01 178.09 1aqt h LEU 133 N 0.55 0.00 -0.03 1.33 3.38 -0.35 -2.93 115.31 117.26 1aqt h LEU 133 Ca 0.08 0.00 -0.20 0.00 0.09 0.00 0.00 57.88 57.85 1aqt h LEU 133 Cb 0.69 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.45 1aqt h LEU 133 CO 0.05 0.21 -0.74 0.74 0.09 0.00 0.00 178.44 178.79 1aqt h THR 134 N 0.00 1.36 -0.90 0.22 2.02 -0.53 -3.28 112.91 111.80 1aqt h THR 134 Ca -0.00 -2.09 0.19 0.00 0.77 0.00 0.00 66.41 65.29 1aqt h THR 134 Cb 0.51 2.42 -0.11 0.00 -1.74 0.00 0.00 68.15 69.23 1aqt h THR 134 CO 0.03 0.63 0.44 0.11 0.37 0.00 0.00 175.52 177.09 1aqt h LYS 135 N 0.14 0.50 0.00 6.66 1.57 -1.31 -3.51 116.57 120.62 1aqt h LYS 135 Ca -0.09 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.66 1aqt h LYS 135 Cb 1.42 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 33.62 1aqt h LYS 135 CO 0.15 0.33 0.00 1.63 -0.57 0.00 0.00 179.45 180.99