#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qij n MET -6 N 0.00 0.00 0.00 1.09 0.00 -1.26 -5.09 117.12 111.86 2qij n MET -6 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57.70 57.70 2qij n MET -6 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33.22 33.22 2qij n MET -6 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 175.97 176.41 2qij n ILE -5 N 0.00 0.00 -3.89 2.02 -5.35 -1.26 -5.00 119.36 105.88 2qij n ILE -5 Ca 0.00 0.00 -0.28 0.00 -0.27 0.00 0.00 62.75 62.20 2qij n ILE -5 Cb 0.00 0.00 -0.16 0.00 -1.74 0.00 0.00 39.64 37.74 2qij n ILE -5 CO 0.00 0.00 0.00 -0.89 -1.76 0.00 0.00 176.55 173.90 2qij s THR -4 N 0.00 1.11 0.00 7.28 2.01 -1.26 -5.04 115.64 119.74 2qij s THR -4 Ca 0.00 -0.61 0.00 0.00 0.31 0.00 0.00 61.69 61.39 2qij s THR -4 Cb 0.00 -1.27 0.00 0.00 0.01 0.00 0.00 72.50 71.24 2qij s THR -4 CO 0.00 0.15 0.00 0.47 -0.69 0.00 0.00 174.62 174.55 2qij n ASP -3 N 4.88 0.00 0.00 3.53 8.00 -1.26 -5.14 116.55 126.56 2qij n ASP -3 Ca -0.12 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.38 2qij n ASP -3 Cb 0.48 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.58 2qij n ASP -3 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 2qij n SER -2 N 0.00 0.00 0.00 -2.24 7.64 -1.26 -4.87 113.62 112.89 2qij n SER -2 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 2qij n SER -2 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 2qij n SER -2 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 2qij n LEU -1 N 0.00 0.00 0.00 -3.43 4.77 -1.26 -4.03 117.00 113.05 2qij n LEU -1 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 2qij n LEU -1 Cb 0.00 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.09 2qij n LEU -1 CO 0.00 0.00 0.00 -0.62 -1.33 0.00 0.00 177.39 175.44 2qij n GLU 0 N 0.00 0.00 -3.24 3.23 -0.58 -1.26 -5.11 120.64 113.68 2qij n GLU 0 Ca 0.00 0.00 -0.04 0.00 -0.42 0.00 0.00 57.16 56.70 2qij n GLU 0 Cb 0.00 0.00 -0.03 0.00 -0.57 0.00 0.00 31.44 30.84 2qij n GLU 0 CO 0.00 0.00 0.00 0.12 -0.48 0.00 0.00 177.13 176.77 2qij s PHE 1 N -2.00 -1.35 -0.22 -0.32 5.36 -1.26 -5.07 117.98 113.13 2qij s PHE 1 Ca 0.00 0.36 0.15 0.00 -0.96 0.00 0.00 56.93 56.48 2qij s PHE 1 Cb 0.00 0.07 0.62 0.00 -0.34 0.00 0.00 43.02 43.36 2qij s PHE 1 CO 0.00 -1.06 1.54 1.58 -1.46 0.00 0.00 175.22 175.82 2qij n HIS 2 N 4.98 1.39 -2.48 10.12 -0.00 -1.26 -4.96 115.22 123.01 2qij n HIS 2 Ca 0.06 -0.96 -0.43 0.00 -0.00 0.00 0.00 57.72 56.39 2qij n HIS 2 Cb 0.52 -0.42 -0.02 0.00 -0.00 0.00 0.00 29.99 30.07 2qij n HIS 2 CO 0.00 0.00 0.00 0.42 -0.00 0.00 0.00 176.34 176.76 2qij s ILE 3 N -2.89 4.30 -0.41 3.57 1.01 -1.26 -4.98 121.20 120.55 2qij s ILE 3 Ca 0.47 1.53 -0.09 0.00 0.00 0.00 0.00 60.65 62.56 2qij s ILE 3 Cb 0.38 -4.16 0.07 0.00 0.01 0.00 0.00 42.46 38.76 2qij s ILE 3 CO 0.10 -0.33 0.24 -0.62 0.00 0.00 0.00 174.94 174.33 2qij s ASP 4 N 2.16 5.60 0.06 3.58 -1.08 -1.26 -4.92 116.67 120.81 2qij s ASP 4 Ca 0.53 -1.46 0.00 0.00 -0.52 0.00 0.00 52.55 51.10 2qij s ASP 4 Cb -0.18 -1.97 0.02 0.00 -1.46 0.00 0.00 42.92 39.33 2qij s ASP 4 CO 0.17 -0.51 0.59 -0.81 0.52 0.00 0.00 175.17 175.13 2qij n PRO 5 N 4.90 0.00 0.00 4.34 -0.04 -1.26 -0.16 135.00 142.79 2qij n PRO 5 Ca -0.10 0.12 0.00 0.00 -0.04 0.00 0.00 63.50 63.48 2qij n PRO 5 Cb 0.43 -2.02 0.00 0.00 -0.04 0.00 0.00 33.50 31.87 2qij n PRO 5 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 2qij n TYR 6 N -1.17 0.00 0.06 0.54 4.01 -1.26 -4.76 117.16 114.58 2qij n TYR 6 Ca -0.00 0.00 -0.15 0.00 -0.16 0.00 0.00 57.90 57.59 2qij n TYR 6 Cb 0.51 0.00 -0.09 0.00 -0.31 0.00 0.00 39.34 39.46 2qij n TYR 6 CO 0.00 0.00 0.00 -0.22 -0.46 0.00 0.00 176.86 176.18 2qij h LYS 7 N 0.00 -0.62 0.00 -0.72 3.64 0.36 -1.94 116.57 117.28 2qij h LYS 7 Ca 0.00 0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.42 2qij h LYS 7 Cb 0.00 0.14 0.00 0.00 -0.41 0.00 0.00 32.23 31.96 2qij h LYS 7 CO 0.00 -0.41 0.00 1.05 -2.27 0.00 0.00 179.45 177.82 2qij h GLU 8 N -0.64 0.00 -0.96 1.90 4.11 -1.81 0.27 114.58 117.44 2qij h GLU 8 Ca 0.03 0.00 -0.57 0.00 0.07 0.00 0.00 59.36 58.89 2qij h GLU 8 Cb 0.70 0.00 -0.30 0.00 0.50 0.00 0.00 28.75 29.66 2qij h GLU 8 CO -0.34 0.00 0.68 1.19 0.07 0.00 0.00 179.01 180.61 2qij n PHE 9 N -2.54 3.04 -2.18 2.06 3.01 -0.79 -4.90 117.46 115.15 2qij n PHE 9 Ca -0.01 -2.30 -0.12 0.00 1.01 0.00 0.00 57.45 56.03 2qij n PHE 9 Cb 0.09 -1.11 -0.02 0.00 -0.01 0.00 0.00 39.48 38.44 2qij n PHE 9 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 2qij n GLY 10 N -1.05 -0.12 3.41 1.37 0.00 0.94 -4.92 105.19 104.82 2qij n GLY 10 Ca 0.60 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.39 2qij n GLY 10 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2qij s ALA 11 N -2.44 2.40 0.14 4.61 0.00 -0.83 -5.04 121.76 120.60 2qij s ALA 11 Ca 0.00 -1.58 0.01 0.00 0.00 0.00 0.00 51.96 50.39 2qij s ALA 11 Cb 0.00 1.00 -0.04 0.00 0.00 0.00 0.00 23.12 24.08 2qij s ALA 11 CO 0.00 -0.45 -0.00 0.95 0.00 0.00 0.00 175.76 176.26 2qij s THR 12 N -3.38 0.52 0.17 0.00 -4.23 -1.26 -1.69 115.64 105.77 2qij s THR 12 Ca 0.31 -1.94 -0.14 0.00 -1.18 0.00 0.00 61.69 58.74 2qij s THR 12 Cb 0.04 -1.96 0.07 0.00 1.34 0.00 0.00 72.50 71.98 2qij s THR 12 CO 0.18 -0.60 1.82 1.62 -0.54 0.00 0.00 174.62 177.09 2qij h VAL 13 N 2.83 1.16 -0.36 2.29 3.04 -1.94 -1.73 116.25 121.53 2qij h VAL 13 Ca -0.36 -0.34 0.10 0.00 -1.01 0.00 0.00 66.70 65.10 2qij h VAL 13 Cb 1.19 0.39 -0.01 0.00 -2.01 0.00 0.00 31.29 30.85 2qij h VAL 13 CO 0.63 0.16 0.36 -0.08 -1.01 0.00 0.00 177.57 177.63 2qij h GLU 14 N 0.74 0.00 0.00 4.17 4.81 -2.01 -3.16 114.58 119.13 2qij h GLU 14 Ca 0.20 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.43 2qij h GLU 14 Cb -0.04 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.34 2qij h GLU 14 CO -0.04 0.00 0.00 -0.11 -0.73 0.00 0.00 179.01 178.13 2qij n LEU 15 N -3.84 0.65 -0.05 1.64 7.94 -0.66 -2.89 117.00 119.80 2qij n LEU 15 Ca 0.06 0.24 0.07 0.00 -1.11 0.00 0.00 56.01 55.26 2qij n LEU 15 Cb 0.53 -0.34 0.10 0.00 0.53 0.00 0.00 43.42 44.24 2qij n LEU 15 CO 0.29 -0.34 0.31 0.18 -1.11 0.00 0.00 177.39 176.71 2qij n LEU 16 N -1.73 0.00 -0.27 -1.96 4.77 -1.19 0.26 117.00 116.88 2qij n LEU 16 Ca 0.00 0.18 0.13 0.00 -0.03 0.00 0.00 56.01 56.29 2qij n LEU 16 Cb 0.00 -0.06 0.25 0.00 -2.33 0.00 0.00 43.42 41.27 2qij n LEU 16 CO 0.00 -0.18 0.64 -1.54 -1.33 0.00 0.00 177.39 174.98 2qij n SER 17 N -1.72 -0.07 -0.29 -1.43 3.41 -1.14 -0.48 113.62 111.89 2qij n SER 17 Ca 0.05 1.35 0.06 0.00 -0.26 0.00 0.00 58.87 60.07 2qij n SER 17 Cb 0.37 -0.50 0.16 0.00 -0.26 0.00 0.00 64.21 63.98 2qij n SER 17 CO 0.00 0.00 0.00 -0.26 -0.16 0.00 0.00 175.04 174.62 2qij h PHE 18 N 0.00 -0.24 -2.68 7.33 -1.00 0.34 -3.37 116.94 117.32 2qij h PHE 18 Ca 0.49 0.07 -0.54 0.00 2.81 0.00 0.00 57.97 60.80 2qij h PHE 18 Cb 1.03 0.24 0.01 0.00 3.61 0.00 0.00 35.95 40.84 2qij h PHE 18 CO -0.38 -0.34 1.01 -0.51 -1.61 0.00 0.00 178.31 176.49 2qij s LEU 19 N -10.97 4.34 0.20 1.54 1.43 0.37 -4.82 118.68 110.76 2qij s LEU 19 Ca -0.14 2.34 -0.32 0.00 -1.03 0.00 0.00 54.13 54.98 2qij s LEU 19 Cb 0.24 -3.55 -0.12 0.00 0.03 0.00 0.00 46.19 42.79 2qij s LEU 19 CO 0.76 -0.88 1.74 -0.81 0.23 0.00 0.00 176.35 177.39 2qij n PRO 20 N 6.21 2.80 -0.33 1.29 -0.04 -1.26 -4.84 135.00 138.83 2qij n PRO 20 Ca 0.16 1.01 0.18 0.00 -0.04 0.00 0.00 63.50 64.81 2qij n PRO 20 Cb 0.42 -2.87 0.39 0.00 -0.04 0.00 0.00 33.50 31.40 2qij n PRO 20 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 2qij h SER 21 N 6.98 0.53 0.00 3.54 4.64 -1.92 0.30 113.55 127.62 2qij h SER 21 Ca -0.43 0.16 0.00 0.00 -0.47 0.00 0.00 61.79 61.04 2qij h SER 21 Cb 1.20 0.09 0.00 0.00 -0.31 0.00 0.00 62.40 63.38 2qij h SER 21 CO 0.96 0.01 0.00 -0.90 -0.87 0.00 0.00 176.83 176.03 2qij n ASP 22 N -4.98 0.00 0.01 4.97 5.75 -1.26 -2.75 116.55 118.29 2qij n ASP 22 Ca 0.27 -0.38 0.11 0.00 -0.01 0.00 0.00 54.79 54.78 2qij n ASP 22 Cb 0.78 0.00 0.03 0.00 -1.03 0.00 0.00 41.12 40.90 2qij n ASP 22 CO 0.00 0.00 0.00 0.33 -0.11 0.00 0.00 177.20 177.42 2qij n PHE 23 N -0.86 0.07 -2.73 2.11 -0.00 0.11 -4.89 117.46 111.27 2qij n PHE 23 Ca 0.05 0.02 -0.39 0.00 -0.00 0.00 0.00 57.45 57.13 2qij n PHE 23 Cb 0.02 -0.20 -0.06 0.00 -0.00 0.00 0.00 39.48 39.24 2qij n PHE 23 CO 0.00 0.00 0.00 -0.06 -0.00 0.00 0.00 176.76 176.70 2qij s PHE 24 N -3.07 3.89 1.19 -5.13 0.40 -1.11 -5.02 117.98 109.13 2qij s PHE 24 Ca 0.07 1.87 -0.19 0.00 -0.60 0.00 0.00 56.93 58.08 2qij s PHE 24 Cb 0.16 -3.00 0.28 0.00 0.51 0.00 0.00 43.02 40.98 2qij s PHE 24 CO 0.80 0.31 1.15 -1.25 0.70 0.00 0.00 175.22 176.94 2qij s PRO 25 N -1.38 -1.12 0.43 0.24 0.04 -1.26 -4.98 135.00 126.97 2qij s PRO 25 Ca 0.43 -0.19 -0.26 0.00 0.04 0.00 0.00 61.00 61.02 2qij s PRO 25 Cb -0.25 -1.62 -0.09 0.00 0.04 0.00 0.00 34.50 32.58 2qij s PRO 25 CO 0.31 -3.62 1.42 -1.54 0.04 0.00 0.00 177.00 173.62 2qij s SER 26 N -4.11 6.05 0.23 6.66 1.04 -1.26 -4.77 113.70 117.54 2qij s SER 26 Ca 0.72 2.91 -0.07 0.00 0.48 0.00 0.00 55.95 60.00 2qij s SER 26 Cb -0.08 -2.66 0.40 0.00 0.10 0.00 0.00 66.02 63.79 2qij s SER 26 CO 0.55 -1.05 1.70 0.58 0.98 0.00 0.00 173.24 176.00 2qij h VAL 27 N 2.49 0.59 0.00 5.02 2.07 -1.94 0.34 116.25 124.82 2qij h VAL 27 Ca -0.51 -0.10 0.00 0.00 0.82 0.00 0.00 66.70 66.91 2qij h VAL 27 Cb 1.26 0.26 0.00 0.00 -1.52 0.00 0.00 31.29 31.29 2qij h VAL 27 CO 0.62 0.05 0.00 -1.14 0.02 0.00 0.00 177.57 177.12 2qij n ARG 28 N -5.12 0.00 -0.15 1.57 3.00 -1.26 0.34 116.66 115.04 2qij n ARG 28 Ca 0.12 0.44 -0.04 0.00 -0.00 0.00 0.00 57.85 58.37 2qij n ARG 28 Cb 0.40 -1.20 -0.03 0.00 0.00 0.00 0.00 32.46 31.63 2qij n ARG 28 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.63 177.38 2qij n ASP 29 N -1.43 -0.37 -0.19 6.15 8.00 -0.48 0.16 116.55 128.39 2qij n ASP 29 Ca 0.00 0.83 -0.05 0.00 0.71 0.00 0.00 54.79 56.27 2qij n ASP 29 Cb 0.00 -0.18 0.01 0.00 -0.02 0.00 0.00 41.12 40.92 2qij n ASP 29 CO 0.00 0.00 0.00 -0.07 -0.39 0.00 0.00 177.20 176.74 2qij h LEU 30 N 0.00 -1.12 0.36 0.64 -0.00 -0.00 0.47 115.31 115.66 2qij h LEU 30 Ca 0.06 0.22 -0.01 0.00 -0.00 0.00 0.00 57.88 58.15 2qij h LEU 30 Cb 0.14 0.56 -0.03 0.00 -0.00 0.00 0.00 40.66 41.33 2qij h LEU 30 CO -0.33 -0.30 -0.46 -0.07 -0.00 0.00 0.00 178.44 177.28 2qij h LEU 31 N -0.16 -1.30 -0.96 1.67 3.38 0.64 0.19 115.31 118.77 2qij h LEU 31 Ca 0.23 0.11 0.18 0.00 0.09 0.00 0.00 57.88 58.49 2qij h LEU 31 Cb 0.55 0.44 -0.17 0.00 0.09 0.00 0.00 40.66 41.57 2qij h LEU 31 CO -0.66 -0.57 -0.29 0.47 0.09 0.00 0.00 178.44 177.48 2qij n ASP 32 N -5.18 -0.45 -0.02 -0.43 8.00 0.13 -0.39 116.55 118.22 2qij n ASP 32 Ca -0.10 1.66 -0.12 0.00 0.71 0.00 0.00 54.79 56.94 2qij n ASP 32 Cb 0.40 -0.46 -0.06 0.00 -0.02 0.00 0.00 41.12 40.98 2qij n ASP 32 CO 0.00 0.00 0.00 0.74 -0.39 0.00 0.00 177.20 177.55 2qij h THR 33 N 0.00 1.17 -0.73 -3.53 2.02 0.69 0.22 112.91 112.75 2qij h THR 33 Ca 0.41 -0.52 0.15 0.00 0.77 0.00 0.00 66.41 67.23 2qij h THR 33 Cb 0.65 1.34 -0.11 0.00 -1.74 0.00 0.00 68.15 68.30 2qij h THR 33 CO -0.97 0.15 0.20 0.00 0.37 0.00 0.00 175.52 175.26 2qij h ALA 34 N 0.84 0.96 -0.24 6.16 0.00 0.22 0.29 119.26 127.49 2qij h ALA 34 Ca 0.03 0.16 -0.11 0.00 0.00 0.00 0.00 54.91 54.99 2qij h ALA 34 Cb 0.21 0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 2qij h ALA 34 CO -0.00 -0.31 -0.30 0.00 0.00 0.00 0.00 179.25 178.63 2qij h ALA 35 N 1.59 1.03 0.00 0.00 0.00 -0.33 0.26 119.26 121.81 2qij h ALA 35 Ca 0.41 -0.37 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 2qij h ALA 35 Cb 0.68 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.35 2qij h ALA 35 CO -0.48 0.59 -0.05 0.00 0.00 0.00 0.00 179.25 179.30 2qij h ALA 36 N 1.25 1.84 0.00 0.00 0.00 0.29 -3.19 119.26 119.45 2qij h ALA 36 Ca 0.06 -0.05 -0.09 0.00 0.00 0.00 0.00 54.91 54.83 2qij h ALA 36 Cb 0.74 -0.01 -0.19 0.00 0.00 0.00 0.00 17.79 18.33 2qij h ALA 36 CO 0.06 0.07 -0.74 1.47 0.00 0.00 0.00 179.25 180.11 2qij n LEU 37 N -4.37 0.91 0.00 0.00 -0.00 -0.43 -4.86 117.00 108.25 2qij n LEU 37 Ca -0.03 -1.91 0.00 0.00 -0.00 0.00 0.00 56.01 54.07 2qij n LEU 37 Cb 0.14 -0.08 0.00 0.00 -0.00 0.00 0.00 43.42 43.48 2qij n LEU 37 CO 0.34 0.52 0.00 -1.22 -0.00 0.00 0.00 177.39 177.02 2qij n TYR 38 N 0.05 0.00 0.00 1.47 4.02 0.88 -4.96 117.16 118.61 2qij n TYR 38 Ca 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.95 2qij n TYR 38 Cb 0.92 0.02 0.00 0.00 -0.02 0.00 0.00 39.34 40.26 2qij n TYR 38 CO 0.00 0.00 0.00 -2.13 -1.01 0.00 0.00 176.86 173.72 2qij n ARG 39 N 0.00 0.00 -0.06 -0.72 0.63 -1.14 0.13 116.66 115.50 2qij n ARG 39 Ca 0.00 0.77 -0.02 0.00 -0.92 0.00 0.00 57.85 57.68 2qij n ARG 39 Cb 0.10 -1.37 -0.01 0.00 0.45 0.00 0.00 32.46 31.62 2qij n ARG 39 CO 0.00 0.00 0.00 -0.25 -2.51 0.00 0.00 177.63 174.87 2qij n ASP 40 N -2.31 -0.15 0.12 6.15 8.00 -1.26 0.48 116.55 127.57 2qij n ASP 40 Ca 0.00 0.48 -0.06 0.00 0.71 0.00 0.00 54.79 55.92 2qij n ASP 40 Cb 0.00 -0.15 -0.03 0.00 -0.02 0.00 0.00 41.12 40.92 2qij n ASP 40 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2qij h ALA 41 N -0.16 -0.95 -0.71 2.24 0.00 -1.62 0.07 119.26 118.13 2qij h ALA 41 Ca 0.02 -0.07 0.14 0.00 0.00 0.00 0.00 54.91 55.00 2qij h ALA 41 Cb 0.06 0.33 -0.13 0.00 0.00 0.00 0.00 17.79 18.05 2qij h ALA 41 CO -0.13 -0.95 -0.19 1.28 0.00 0.00 0.00 179.25 179.26 2qij n LEU 42 N -3.25 -0.28 0.00 0.00 4.77 0.35 0.88 117.00 119.47 2qij n LEU 42 Ca -0.04 1.22 -0.12 0.00 -0.03 0.00 0.00 56.01 57.04 2qij n LEU 42 Cb 0.15 -0.36 -0.07 0.00 -2.33 0.00 0.00 43.42 40.82 2qij n LEU 42 CO 0.10 -1.16 0.81 -0.33 -1.33 0.00 0.00 177.39 175.48 2qij h GLU 43 N 0.00 0.08 -4.22 3.23 5.08 0.28 -3.46 114.58 115.57 2qij h GLU 43 Ca 0.33 -0.01 -0.39 0.00 -1.00 0.00 0.00 59.36 58.28 2qij h GLU 43 Cb 0.50 -0.01 0.16 0.00 0.50 0.00 0.00 28.75 29.90 2qij h GLU 43 CO -0.72 0.22 -1.23 0.45 -1.00 0.00 0.00 179.01 176.72 2qij n SER 44 N -4.96 -3.99 -1.34 1.42 2.88 0.25 -4.85 113.62 103.03 2qij n SER 44 Ca -0.06 0.18 0.03 0.00 -1.33 0.00 0.00 58.87 57.69 2qij n SER 44 Cb 0.11 -0.54 0.23 0.00 -0.75 0.00 0.00 64.21 63.26 2qij n SER 44 CO 0.00 0.00 0.00 -0.81 -1.23 0.00 0.00 175.04 173.00 2qij n PRO 45 N 1.65 3.25 -4.12 -1.46 -0.04 -1.26 -4.79 135.00 128.23 2qij n PRO 45 Ca -0.00 -1.86 -0.33 0.00 -0.04 0.00 0.00 63.50 61.27 2qij n PRO 45 Cb 0.38 -1.95 -0.16 0.00 -0.04 0.00 0.00 33.50 31.74 2qij n PRO 45 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 2qij s GLU 46 N -2.04 2.95 0.30 0.54 0.41 -1.26 -5.06 118.70 114.54 2qij s GLU 46 Ca 0.32 -0.86 -0.30 0.00 -0.41 0.00 0.00 54.97 53.73 2qij s GLU 46 Cb 0.25 -2.59 -0.11 0.00 -1.78 0.00 0.00 34.13 29.89 2qij s GLU 46 CO 0.09 -0.23 1.59 -1.01 -0.49 0.00 0.00 175.26 175.22 2qij s HIS 47 N 1.28 2.73 -0.17 1.61 3.76 -1.26 -4.80 115.29 118.43 2qij s HIS 47 Ca 0.04 0.79 0.20 0.00 -0.15 0.00 0.00 55.06 55.94 2qij s HIS 47 Cb -0.13 -4.08 -0.29 0.00 1.11 0.00 0.00 32.58 29.19 2qij s HIS 47 CO -0.12 -3.60 0.50 0.00 -0.85 0.00 0.00 174.74 170.67 2qij n SER 49 N -2.07 0.00 -0.29 0.00 3.41 -1.26 -4.86 113.62 108.56 2qij n SER 49 Ca -0.02 0.00 0.22 0.00 -0.26 0.00 0.00 58.87 58.81 2qij n SER 49 Cb 0.48 0.00 0.42 0.00 -0.26 0.00 0.00 64.21 64.85 2qij n SER 49 CO 0.00 0.00 0.00 -2.65 -0.16 0.00 0.00 175.04 172.23 2qij n PRO 50 N -0.66 -0.06 0.34 4.33 -0.02 -1.26 0.16 135.00 137.84 2qij n PRO 50 Ca 0.00 1.24 -0.13 0.00 -2.02 0.00 0.00 63.50 62.58 2qij n PRO 50 Cb 0.00 -2.13 -0.06 0.00 -0.02 0.00 0.00 33.50 31.29 2qij n PRO 50 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 2qij h HIS 51 N 0.00 -0.80 -0.52 6.00 3.86 -1.97 0.31 115.15 122.03 2qij h HIS 51 Ca 0.66 -0.02 0.05 0.00 -1.16 0.00 0.00 60.37 59.91 2qij h HIS 51 Cb 1.64 0.26 -0.08 0.00 1.06 0.00 0.00 27.41 30.29 2qij h HIS 51 CO -0.16 -0.50 -0.52 0.45 0.86 0.00 0.00 177.93 178.06 2qij h HIS 52 N -0.87 -1.62 0.00 2.45 3.86 0.13 0.69 115.15 119.79 2qij h HIS 52 Ca -0.09 0.09 0.00 0.00 -1.16 0.00 0.00 60.37 59.21 2qij h HIS 52 Cb 0.66 0.77 0.00 0.00 1.06 0.00 0.00 27.41 29.90 2qij h HIS 52 CO 0.08 -0.42 0.00 2.41 0.86 0.00 0.00 177.93 180.86 2qij n THR 53 N -5.13 0.00 -0.31 2.45 -1.04 0.12 0.09 114.28 110.46 2qij n THR 53 Ca -0.02 1.50 0.00 0.00 -2.04 0.00 0.00 64.05 63.49 2qij n THR 53 Cb 0.29 -2.19 0.05 0.00 -1.82 0.00 0.00 70.33 66.66 2qij n THR 53 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2qij n ALA 54 N -2.60 -0.05 -0.18 2.41 0.00 0.11 0.11 120.51 120.30 2qij n ALA 54 Ca 0.00 0.83 -0.03 0.00 0.00 0.00 0.00 53.44 54.25 2qij n ALA 54 Cb 0.00 -0.39 0.07 0.00 0.00 0.00 0.00 19.45 19.13 2qij n ALA 54 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 2qij h LEU 55 N 0.00 0.33 0.38 0.00 6.46 0.35 0.22 115.31 123.06 2qij h LEU 55 Ca 0.30 0.05 -0.01 0.00 -0.12 0.00 0.00 57.88 58.10 2qij h LEU 55 Cb 0.51 -0.01 -0.01 0.00 -0.73 0.00 0.00 40.66 40.42 2qij h LEU 55 CO -0.82 0.22 -0.26 0.03 -0.62 0.00 0.00 178.44 176.99 2qij h ARG 56 N 0.48 -0.61 -0.69 1.25 3.08 0.37 0.24 114.38 118.52 2qij h ARG 56 Ca 0.26 0.04 0.11 0.00 0.07 0.00 0.00 59.98 60.45 2qij h ARG 56 Cb 0.22 0.14 -0.04 0.00 0.08 0.00 0.00 29.97 30.36 2qij h ARG 56 CO -0.21 -0.40 0.46 1.96 -1.07 0.00 0.00 179.97 180.70 2qij h GLN 57 N -0.63 0.50 0.02 0.04 1.08 -0.67 -1.64 115.11 113.81 2qij h GLN 57 Ca -0.04 -0.03 -0.19 0.00 -1.45 0.00 0.00 58.65 56.95 2qij h GLN 57 Cb 0.53 -0.11 0.02 0.00 -0.05 0.00 0.00 27.48 27.87 2qij h GLN 57 CO 0.02 0.33 -0.74 0.00 -0.95 0.00 0.00 178.83 177.48 2qij h ALA 58 N 1.66 0.07 0.00 3.87 0.00 0.28 -1.77 119.26 123.36 2qij h ALA 58 Ca 0.32 -0.62 0.00 0.00 0.00 0.00 0.00 54.91 54.61 2qij h ALA 58 Cb 0.56 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.40 2qij h ALA 58 CO -0.10 0.44 0.42 0.82 0.00 0.00 0.00 179.25 180.82 2qij h ILE 59 N -0.00 0.00 0.00 0.00 2.04 0.24 -1.84 117.51 117.94 2qij h ILE 59 Ca -0.10 0.00 -0.24 0.00 1.00 0.00 0.00 64.86 65.52 2qij h ILE 59 Cb 1.45 0.57 -0.04 0.00 -0.74 0.00 0.00 36.82 38.07 2qij h ILE 59 CO 0.15 0.00 -1.38 0.18 0.00 0.00 0.00 178.15 177.09 2qij n LEU 60 N -2.82 1.87 -0.36 1.44 4.77 -0.69 -3.64 117.00 117.57 2qij n LEU 60 Ca -0.02 0.43 0.30 0.00 -0.03 0.00 0.00 56.01 56.69 2qij n LEU 60 Cb 0.46 -0.93 0.56 0.00 -2.33 0.00 0.00 43.42 41.18 2qij n LEU 60 CO 0.11 0.23 1.14 0.00 -1.33 0.00 0.00 177.39 177.55 2qij h TRP 62 N 0.17 -0.42 -0.93 0.00 -0.00 -1.57 -2.29 115.95 110.91 2qij h TRP 62 Ca 0.78 0.00 0.28 0.00 -0.00 0.00 0.00 58.89 59.95 2qij h TRP 62 Cb 2.08 0.16 -0.15 0.00 -0.00 0.00 0.00 29.16 31.24 2qij h TRP 62 CO -0.01 -0.21 0.29 0.78 -0.00 0.00 0.00 178.44 179.29 2qij h GLY 63 N -0.33 1.56 0.65 2.65 0.00 0.15 0.98 103.07 108.73 2qij h GLY 63 Ca -0.02 -0.05 0.15 0.00 0.00 0.00 0.00 47.33 47.40 2qij h GLY 63 CO 0.00 -0.46 0.52 -0.55 0.00 0.00 0.00 176.54 176.05 2qij h ASP 64 N 0.17 0.43 -0.02 0.19 3.32 -0.58 0.25 116.42 120.18 2qij h ASP 64 Ca 0.62 0.03 -0.04 0.00 0.02 0.00 0.00 57.03 57.66 2qij h ASP 64 Cb 1.35 -0.06 0.00 0.00 0.22 0.00 0.00 39.33 40.84 2qij h ASP 64 CO -0.70 0.22 -0.15 -0.07 -1.72 0.00 0.00 179.24 176.82 2qij h LEU 65 N 0.46 0.17 -2.18 1.55 4.07 0.15 0.38 115.31 119.90 2qij h LEU 65 Ca 0.39 -0.70 0.06 0.00 0.08 0.00 0.00 57.88 57.71 2qij h LEU 65 Cb 0.84 -0.05 -0.01 0.00 1.08 0.00 0.00 40.66 42.52 2qij h LEU 65 CO -0.13 0.84 0.26 0.24 -1.08 0.00 0.00 178.44 178.56 2qij h MET 66 N -0.50 0.00 0.09 1.13 2.86 -0.01 0.76 114.93 119.26 2qij h MET 66 Ca -0.01 0.00 -0.24 0.00 -2.06 0.00 0.00 59.70 57.39 2qij h MET 66 Cb 0.85 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.50 2qij h MET 66 CO 0.03 0.00 -1.20 1.15 1.06 0.00 0.00 176.91 177.95 2qij h THR 67 N 0.00 1.14 -0.74 2.22 2.02 -0.36 -2.01 112.91 115.18 2qij h THR 67 Ca 0.10 -2.39 0.05 0.00 0.77 0.00 0.00 66.41 64.94 2qij h THR 67 Cb 0.62 2.77 -0.04 0.00 -1.74 0.00 0.00 68.15 69.76 2qij h THR 67 CO -0.00 0.65 0.49 0.25 0.37 0.00 0.00 175.52 177.28 2qij h LEU 68 N -0.45 0.74 0.57 2.58 6.46 0.61 0.65 115.31 126.47 2qij h LEU 68 Ca -0.26 -0.00 -0.03 0.00 -0.12 0.00 0.00 57.88 57.47 2qij h LEU 68 Cb 1.63 -0.17 0.00 0.00 -0.73 0.00 0.00 40.66 41.39 2qij h LEU 68 CO 0.03 0.50 -0.31 0.00 -0.62 0.00 0.00 178.44 178.04 2qij h ALA 69 N 1.58 -1.19 -0.31 1.25 0.00 0.41 0.13 119.26 121.13 2qij h ALA 69 Ca 0.31 -0.17 0.06 0.00 0.00 0.00 0.00 54.91 55.10 2qij h ALA 69 Cb 0.14 0.38 -0.08 0.00 0.00 0.00 0.00 17.79 18.23 2qij h ALA 69 CO -0.10 -1.14 -0.43 1.15 0.00 0.00 0.00 179.25 178.73 2qij h THR 70 N -0.82 0.12 -0.92 0.00 2.02 -0.87 0.14 112.91 112.59 2qij h THR 70 Ca -0.08 0.00 0.16 0.00 0.77 0.00 0.00 66.41 67.26 2qij h THR 70 Cb 0.64 0.12 -0.08 0.00 -1.74 0.00 0.00 68.15 67.09 2qij h THR 70 CO 0.11 0.00 0.59 -0.25 0.37 0.00 0.00 175.52 176.34 2qij h TRP 71 N -0.39 0.83 0.12 3.16 7.01 -0.83 -0.90 115.95 124.96 2qij h TRP 71 Ca 0.11 0.02 -0.01 0.00 2.11 0.00 0.00 58.89 61.13 2qij h TRP 71 Cb 0.60 -0.26 0.00 0.00 -2.10 0.00 0.00 29.16 27.40 2qij h TRP 71 CO -0.58 0.28 -0.06 0.28 -2.79 0.00 0.00 178.44 175.57 2qij h VAL 72 N 0.68 0.92 0.00 2.65 2.07 0.20 -1.23 116.25 121.53 2qij h VAL 72 Ca 0.48 -0.16 0.00 0.00 0.82 0.00 0.00 66.70 67.83 2qij h VAL 72 Cb 0.81 1.02 0.00 0.00 -1.52 0.00 0.00 31.29 31.60 2qij h VAL 72 CO -0.23 0.04 0.00 0.61 0.02 0.00 0.00 177.57 178.01 2qij n GLY 73 N -0.96 -0.30 0.00 2.17 0.00 -0.37 -1.74 105.19 103.99 2qij n GLY 73 Ca -0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.94 2qij n GLY 73 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 2qij n THR 74 N -0.44 0.33 -0.14 2.61 5.66 -0.52 -4.80 114.28 116.97 2qij n THR 74 Ca 0.00 -0.37 0.00 0.00 -3.05 0.00 0.00 64.05 60.63 2qij n THR 74 Cb 0.01 0.96 0.00 0.00 -1.55 0.00 0.00 70.33 69.75 2qij n THR 74 CO 0.00 0.00 0.00 0.59 -3.05 0.00 0.00 175.07 172.61 2qij n ASN 75 N -0.16 0.00 -4.70 1.09 3.02 -0.71 -5.04 115.26 108.76 2qij n ASN 75 Ca 0.00 0.00 -0.38 0.00 -0.03 0.00 0.00 54.58 54.17 2qij n ASN 75 Cb 0.34 0.00 -0.06 0.00 -0.61 0.00 0.00 39.78 39.44 2qij n ASN 75 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 2qij s LEU 76 N 0.00 4.22 -0.03 3.41 1.02 -0.71 -4.97 118.68 121.62 2qij s LEU 76 Ca 0.00 0.71 -0.03 0.00 0.02 0.00 0.00 54.13 54.83 2qij s LEU 76 Cb 0.00 -2.65 -0.02 0.00 0.02 0.00 0.00 46.19 43.54 2qij s LEU 76 CO 0.00 -0.06 0.24 -0.33 0.02 0.00 0.00 176.35 176.22 2qij h GLU 77 N 7.03 -0.11 -6.21 1.70 3.07 -1.96 -3.43 114.58 114.67 2qij h GLU 77 Ca -0.38 0.01 -0.61 0.00 -0.50 0.00 0.00 59.36 57.87 2qij h GLU 77 Cb 1.17 0.03 0.01 0.00 -0.84 0.00 0.00 28.75 29.11 2qij h GLU 77 CO 0.75 -0.07 1.20 -3.47 -1.40 0.00 0.00 179.01 176.01 2qij n ASP 78 N -3.27 3.33 0.01 1.42 2.03 -1.26 -4.85 116.55 113.97 2qij n ASP 78 Ca -0.01 0.81 -0.12 0.00 0.52 0.00 0.00 54.79 55.98 2qij n ASP 78 Cb 0.05 -1.39 -0.09 0.00 -0.72 0.00 0.00 41.12 38.96 2qij n ASP 78 CO 0.00 0.00 0.00 1.55 -1.92 0.00 0.00 177.20 176.83 2qij h PRO 79 N 10.42 -0.09 -0.91 -0.67 0.13 -1.98 -1.97 132.00 136.93 2qij h PRO 79 Ca -0.45 0.01 0.26 0.00 -0.87 0.00 0.00 66.00 64.94 2qij h PRO 79 Cb 1.27 0.02 -0.15 0.00 0.13 0.00 0.00 31.00 32.27 2qij h PRO 79 CO 0.96 0.43 0.24 0.00 -0.23 0.00 0.00 178.00 179.40 2qij h ALA 80 N 0.16 1.36 -0.13 -0.56 0.00 -1.98 0.95 119.26 119.06 2qij h ALA 80 Ca -0.01 0.25 -0.14 0.00 0.00 0.00 0.00 54.91 55.00 2qij h ALA 80 Cb 0.56 0.36 0.01 0.00 0.00 0.00 0.00 17.79 18.71 2qij h ALA 80 CO 0.02 -0.53 -0.48 0.66 0.00 0.00 0.00 179.25 178.92 2qij h SER 81 N 0.16 0.65 0.17 0.00 4.64 -1.96 -1.78 113.55 115.43 2qij h SER 81 Ca 0.59 -0.61 0.01 0.00 -0.47 0.00 0.00 61.79 61.30 2qij h SER 81 Cb 1.24 -0.19 -0.04 0.00 -0.31 0.00 0.00 62.40 63.11 2qij h SER 81 CO -0.71 1.15 -0.46 0.08 -0.87 0.00 0.00 176.83 176.03 2qij h ARG 82 N 0.19 -0.67 0.00 4.77 0.11 0.11 0.20 114.38 119.07 2qij h ARG 82 Ca -0.02 0.05 0.00 0.00 0.10 0.00 0.00 59.98 60.10 2qij h ARG 82 Cb 1.11 0.15 0.00 0.00 1.11 0.00 0.00 29.97 32.35 2qij h ARG 82 CO 0.10 -0.45 0.11 -0.44 0.10 0.00 0.00 179.97 179.39 2qij h ASP 83 N -0.70 0.00 0.18 0.08 3.32 0.60 0.14 116.42 120.03 2qij h ASP 83 Ca -0.02 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.03 2qij h ASP 83 Cb 0.68 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.23 2qij h ASP 83 CO -0.21 0.00 -0.09 0.25 -1.72 0.00 0.00 179.24 177.47 2qij h LEU 84 N 0.00 -0.20 0.75 1.55 5.85 0.28 -3.06 115.31 120.48 2qij h LEU 84 Ca 0.00 -0.32 -0.03 0.00 0.84 0.00 0.00 57.88 58.37 2qij h LEU 84 Cb 0.21 0.05 -0.00 0.00 0.37 0.00 0.00 40.66 41.30 2qij h LEU 84 CO 0.00 0.34 -0.43 0.58 -0.34 0.00 0.00 178.44 178.60 2qij h VAL 85 N -0.89 0.14 0.00 1.05 2.07 -0.44 -1.73 116.25 116.45 2qij h VAL 85 Ca -0.02 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.50 2qij h VAL 85 Cb 0.51 0.14 0.00 0.00 -1.52 0.00 0.00 31.29 30.42 2qij h VAL 85 CO 0.04 0.00 0.49 0.52 0.02 0.00 0.00 177.57 178.64 2qij n VAL 86 N -5.57 0.36 -0.10 2.57 0.31 0.36 -0.99 118.33 115.25 2qij n VAL 86 Ca -0.14 0.72 -0.21 0.00 -0.01 0.00 0.00 64.34 64.70 2qij n VAL 86 Cb 0.45 -1.72 -0.08 0.00 -0.91 0.00 0.00 33.84 31.58 2qij n VAL 86 CO 0.00 0.00 0.00 -1.54 -1.32 0.00 0.00 176.83 173.97 2qij n SER 87 N -1.85 1.62 -0.33 4.52 3.41 -0.95 -3.43 113.62 116.61 2qij n SER 87 Ca -0.00 0.20 0.35 0.00 -0.26 0.00 0.00 58.87 59.15 2qij n SER 87 Cb 0.50 -0.57 0.73 0.00 -0.26 0.00 0.00 64.21 64.61 2qij n SER 87 CO 0.00 0.00 0.00 0.22 -0.16 0.00 0.00 175.04 175.10 2qij h TYR 88 N -0.64 0.06 0.00 7.33 3.20 -0.17 0.67 116.97 127.43 2qij h TYR 88 Ca -0.52 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.35 2qij h TYR 88 Cb 1.50 -0.02 0.00 0.00 1.54 0.00 0.00 36.73 39.75 2qij h TYR 88 CO -0.05 0.00 0.00 0.28 -1.64 0.00 0.00 178.16 176.75 2qij n VAL 89 N -4.22 0.00 0.03 1.81 0.31 -0.47 -1.65 118.33 114.15 2qij n VAL 89 Ca 0.26 0.23 0.00 0.00 -0.01 0.00 0.00 64.34 64.82 2qij n VAL 89 Cb 1.24 -0.57 0.00 0.00 -0.91 0.00 0.00 33.84 33.61 2qij n VAL 89 CO 0.00 0.00 0.00 -3.20 -1.32 0.00 0.00 176.83 172.31 2qij n ASN 90 N -0.92 0.00 0.03 4.52 5.15 -0.83 -2.86 115.26 120.35 2qij n ASN 90 Ca 0.00 0.06 0.00 0.00 -0.60 0.00 0.00 54.58 54.04 2qij n ASN 90 Cb 0.00 -0.01 0.00 0.00 -0.53 0.00 0.00 39.78 39.24 2qij n ASN 90 CO 0.00 0.00 0.00 0.41 1.40 0.00 0.00 177.26 179.07 2qij n THR 91 N -1.16 0.23 0.02 -0.44 -1.04 0.23 -4.76 114.28 107.36 2qij n THR 91 Ca -0.00 0.08 -0.01 0.00 -2.04 0.00 0.00 64.05 62.07 2qij n THR 91 Cb 0.54 -1.14 -0.01 0.00 -1.82 0.00 0.00 70.33 67.90 2qij n THR 91 CO 0.00 0.00 0.00 0.78 -0.64 0.00 0.00 175.07 175.21 2qij h ASN 92 N 0.00 -0.07 -1.04 8.00 2.35 -1.16 -2.93 115.58 120.72 2qij h ASN 92 Ca 0.00 0.00 0.38 0.00 -0.55 0.00 0.00 56.30 56.13 2qij h ASN 92 Cb 0.44 0.02 -0.16 0.00 0.05 0.00 0.00 38.32 38.67 2qij h ASN 92 CO 0.00 0.07 0.59 0.58 -1.65 0.00 0.00 177.43 177.02 2qij h VAL 93 N -0.32 0.15 -0.39 2.81 2.07 -1.46 -1.21 116.25 117.91 2qij h VAL 93 Ca -0.01 -0.06 0.06 0.00 0.82 0.00 0.00 66.70 67.52 2qij h VAL 93 Cb 0.07 -0.02 -0.09 0.00 -1.52 0.00 0.00 31.29 29.73 2qij h VAL 93 CO 0.01 0.03 -0.45 1.23 0.02 0.00 0.00 177.57 178.41 2qij h GLY 94 N 0.16 -0.64 -0.77 2.17 0.00 -1.59 -2.13 103.07 100.27 2qij h GLY 94 Ca 0.79 0.57 0.12 0.00 0.00 0.00 0.00 47.33 48.81 2qij h GLY 94 CO -0.65 -0.18 -0.44 -2.00 0.00 0.00 0.00 176.54 173.27 2qij h LEU 95 N -0.35 -1.57 -0.29 3.11 6.46 -1.02 0.50 115.31 122.16 2qij h LEU 95 Ca 0.12 0.29 0.07 0.00 -0.12 0.00 0.00 57.88 58.24 2qij h LEU 95 Cb 0.59 0.75 -0.07 0.00 -0.73 0.00 0.00 40.66 41.20 2qij h LEU 95 CO -0.57 -0.30 -0.23 0.11 -0.62 0.00 0.00 178.44 176.84 2qij h LYS 96 N -0.09 -0.20 -0.85 1.25 1.57 -1.48 0.52 116.57 117.30 2qij h LYS 96 Ca 0.25 0.01 0.20 0.00 -1.87 0.00 0.00 60.65 59.24 2qij h LYS 96 Cb 0.55 0.05 -0.12 0.00 0.08 0.00 0.00 32.23 32.78 2qij h LYS 96 CO -0.85 -0.13 0.32 0.35 -0.57 0.00 0.00 179.45 178.56 2qij h PHE 97 N -0.21 0.52 -0.32 -1.35 3.57 -0.36 -0.20 116.94 118.59 2qij h PHE 97 Ca 0.15 0.04 0.07 0.00 3.53 0.00 0.00 57.97 61.77 2qij h PHE 97 Cb 0.44 -0.10 -0.08 0.00 2.79 0.00 0.00 35.95 39.01 2qij h PHE 97 CO -0.40 -0.06 -0.21 0.00 -2.23 0.00 0.00 178.31 175.41 2qij h ARG 98 N 0.36 -0.17 -0.03 1.11 3.08 0.45 -1.24 114.38 117.95 2qij h ARG 98 Ca 0.51 0.01 0.01 0.00 0.07 0.00 0.00 59.98 60.58 2qij h ARG 98 Cb 0.94 0.04 -0.01 0.00 0.08 0.00 0.00 29.97 31.01 2qij h ARG 98 CO -0.53 -0.11 -0.11 1.96 -1.07 0.00 0.00 179.97 180.12 2qij h GLN 99 N -0.17 -0.11 0.00 0.04 4.20 0.87 -0.72 115.11 119.21 2qij h GLN 99 Ca 0.16 0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.88 2qij h GLN 99 Cb 0.42 0.02 0.00 0.00 0.30 0.00 0.00 27.48 28.23 2qij h GLN 99 CO -0.42 -0.07 0.00 1.28 -0.67 0.00 0.00 178.83 178.95 2qij n LEU 100 N -3.13 0.00 -0.13 1.46 4.32 -0.99 -0.46 117.00 118.07 2qij n LEU 100 Ca -0.01 0.75 0.03 0.00 -0.02 0.00 0.00 56.01 56.75 2qij n LEU 100 Cb 0.07 -0.25 0.06 0.00 -1.62 0.00 0.00 43.42 41.68 2qij n LEU 100 CO 0.02 -0.25 0.24 0.18 -1.22 0.00 0.00 177.39 176.36 2qij n LEU 101 N -1.93 -0.11 0.05 2.23 7.99 -0.50 -0.26 117.00 124.47 2qij n LEU 101 Ca 0.00 0.61 -0.02 0.00 -0.01 0.00 0.00 56.01 56.58 2qij n LEU 101 Cb 0.00 -0.19 -0.01 0.00 -0.11 0.00 0.00 43.42 43.11 2qij n LEU 101 CO 0.00 -0.59 0.30 -0.25 -1.51 0.00 0.00 177.39 175.34 2qij h TRP 102 N 0.00 -0.13 -1.00 -1.77 7.01 0.57 -0.89 115.95 119.73 2qij h TRP 102 Ca 0.18 -0.00 0.37 0.00 2.11 0.00 0.00 58.89 61.54 2qij h TRP 102 Cb 0.29 0.04 -0.17 0.00 -2.10 0.00 0.00 29.16 27.23 2qij h TRP 102 CO -0.25 -0.08 0.53 0.35 -2.79 0.00 0.00 178.44 176.19 2qij h PHE 103 N -0.22 0.84 0.00 2.65 3.57 0.21 0.64 116.94 124.63 2qij h PHE 103 Ca -0.01 0.04 -0.00 0.00 3.53 0.00 0.00 57.97 61.53 2qij h PHE 103 Cb 0.11 -0.20 0.00 0.00 2.79 0.00 0.00 35.95 38.65 2qij h PHE 103 CO 0.11 -0.34 -0.00 0.45 -2.23 0.00 0.00 178.31 176.30 2qij h HIS 104 N 0.15 -0.00 -1.01 0.41 3.86 -0.87 -2.88 115.15 114.82 2qij h HIS 104 Ca 0.78 -0.00 0.23 0.00 -1.16 0.00 0.00 60.37 60.22 2qij h HIS 104 Cb 1.94 0.00 -0.12 0.00 1.06 0.00 0.00 27.41 30.29 2qij h HIS 104 CO -0.03 0.56 0.60 0.82 0.86 0.00 0.00 177.93 180.75 2qij h ILE 105 N -1.00 0.58 -0.63 2.45 2.04 -0.10 -0.80 117.51 120.06 2qij h ILE 105 Ca -0.00 -0.21 -0.09 0.00 1.00 0.00 0.00 64.86 65.56 2qij h ILE 105 Cb 0.57 -0.10 -0.02 0.00 -0.74 0.00 0.00 36.82 36.53 2qij h ILE 105 CO 0.00 0.11 0.06 0.28 0.00 0.00 0.00 178.15 178.60 2qij h SER 106 N 0.62 1.04 0.05 1.72 0.02 0.17 -0.14 113.55 117.03 2qij h SER 106 Ca 0.62 -0.28 -0.00 0.00 -0.84 0.00 0.00 61.79 61.29 2qij h SER 106 Cb 1.15 -0.28 0.00 0.00 0.14 0.00 0.00 62.40 63.41 2qij h SER 106 CO -0.44 1.06 -0.02 0.00 -1.14 0.00 0.00 176.83 176.28 2qij h LEU 108 N -0.51 0.00 0.00 0.00 3.38 -1.04 1.30 115.31 118.43 2qij h LEU 108 Ca -0.01 0.00 -0.10 0.00 0.09 0.00 0.00 57.88 57.87 2qij h LEU 108 Cb 0.46 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.19 2qij h LEU 108 CO 0.01 0.00 -1.96 0.41 0.09 0.00 0.00 178.44 176.99 2qij n THR 109 N -3.58 0.45 0.00 0.22 -1.04 -0.08 -4.71 114.28 105.54 2qij n THR 109 Ca 0.04 -0.60 0.00 0.00 -2.04 0.00 0.00 64.05 61.45 2qij n THR 109 Cb 0.50 -0.18 0.00 0.00 -1.82 0.00 0.00 70.33 68.82 2qij n THR 109 CO 0.00 0.00 0.00 0.49 -0.64 0.00 0.00 175.07 174.92 2qij n PHE 110 N -2.45 0.00 0.00 -1.42 3.01 0.14 -5.07 117.46 111.67 2qij n PHE 110 Ca -0.11 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.35 2qij n PHE 110 Cb 0.72 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 40.19 2qij n PHE 110 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 2qij n GLY 111 N 0.59 2.16 0.22 1.37 0.00 0.43 -4.54 105.19 105.41 2qij n GLY 111 Ca 0.00 -1.15 -0.00 0.00 0.00 0.00 0.00 46.02 44.87 2qij n GLY 111 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 2qij n ARG 112 N 1.78 -0.13 0.00 1.61 0.63 -1.26 0.60 116.66 119.89 2qij n ARG 112 Ca 0.00 0.88 0.00 0.00 -0.92 0.00 0.00 57.85 57.81 2qij n ARG 112 Cb 0.00 -1.31 0.00 0.00 0.45 0.00 0.00 32.46 31.60 2qij n ARG 112 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 2qij n GLU 113 N -4.84 0.00 -0.36 -0.14 -0.58 -1.26 0.12 120.64 113.57 2qij n GLU 113 Ca 0.06 0.51 -0.08 0.00 -0.42 0.00 0.00 57.16 57.22 2qij n GLU 113 Cb 0.23 -1.40 -0.07 0.00 -0.57 0.00 0.00 31.44 29.63 2qij n GLU 113 CO 0.00 0.00 0.00 2.41 -0.48 0.00 0.00 177.13 179.06 2qij n THR 114 N -1.89 -0.57 -0.10 2.62 -1.04 0.17 0.58 114.28 114.05 2qij n THR 114 Ca 0.00 2.10 -0.09 0.00 -2.04 0.00 0.00 64.05 64.02 2qij n THR 114 Cb 0.00 -2.62 -0.03 0.00 -1.82 0.00 0.00 70.33 65.86 2qij n THR 114 CO 0.00 0.00 0.00 0.58 -0.64 0.00 0.00 175.07 175.01 2qij h VAL 115 N 0.00 0.20 0.01 12.58 2.07 0.35 0.54 116.25 132.01 2qij h VAL 115 Ca 0.16 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.71 2qij h VAL 115 Cb 0.38 0.20 -0.04 0.00 -1.52 0.00 0.00 31.29 30.31 2qij h VAL 115 CO -0.83 0.00 -0.26 -0.07 0.02 0.00 0.00 177.57 176.44 2qij h LEU 116 N -0.31 -0.75 -0.38 2.57 3.38 0.64 -1.79 115.31 118.67 2qij h LEU 116 Ca 0.15 0.10 0.08 0.00 0.09 0.00 0.00 57.88 58.30 2qij h LEU 116 Cb 0.56 0.31 -0.08 0.00 0.09 0.00 0.00 40.66 41.53 2qij h LEU 116 CO -0.51 -0.33 -0.18 -0.33 0.09 0.00 0.00 178.44 177.17 2qij h GLU 117 N -0.40 -0.11 -0.93 1.13 5.08 0.15 -0.57 114.58 118.93 2qij h GLU 117 Ca 0.06 0.01 0.11 0.00 -1.00 0.00 0.00 59.36 58.54 2qij h GLU 117 Cb 0.48 0.03 -0.13 0.00 0.50 0.00 0.00 28.75 29.63 2qij h GLU 117 CO -0.22 -0.07 -0.46 0.98 -1.00 0.00 0.00 179.01 178.24 2qij n TYR 118 N -5.37 -0.21 0.00 4.33 9.36 0.17 -0.74 117.16 124.71 2qij n TYR 118 Ca 0.02 1.15 -0.05 0.00 3.32 0.00 0.00 57.90 62.34 2qij n TYR 118 Cb 0.28 -0.70 -0.03 0.00 -0.63 0.00 0.00 39.34 38.25 2qij n TYR 118 CO 0.00 0.00 0.00 -0.07 0.22 0.00 0.00 176.86 177.01 2qij h LEU 119 N 0.00 -0.57 -0.89 2.98 3.38 -0.44 0.87 115.31 120.63 2qij h LEU 119 Ca 0.23 0.07 0.25 0.00 0.09 0.00 0.00 57.88 58.51 2qij h LEU 119 Cb 0.46 0.22 -0.15 0.00 0.09 0.00 0.00 40.66 41.28 2qij h LEU 119 CO -0.90 -0.17 0.21 0.58 0.09 0.00 0.00 178.44 178.26 2qij h VAL 120 N -0.20 0.26 -0.04 1.22 2.07 -0.85 0.57 116.25 119.29 2qij h VAL 120 Ca 0.01 -0.06 -0.00 0.00 0.82 0.00 0.00 66.70 67.47 2qij h VAL 120 Cb 0.23 0.08 -0.00 0.00 -1.52 0.00 0.00 31.29 30.08 2qij h VAL 120 CO -0.14 0.03 0.02 0.28 0.02 0.00 0.00 177.57 177.78 2qij h SER 121 N 0.17 0.05 -0.82 0.57 0.02 0.35 -2.04 113.55 111.84 2qij h SER 121 Ca 0.57 -0.09 -0.02 0.00 -0.84 0.00 0.00 61.79 61.40 2qij h SER 121 Cb 1.16 -0.01 -0.04 0.00 0.14 0.00 0.00 62.40 63.65 2qij h SER 121 CO -0.70 0.12 0.42 0.15 -1.14 0.00 0.00 176.83 175.69 2qij h PHE 122 N -0.03 1.16 0.00 3.45 3.04 0.42 -2.28 116.94 122.70 2qij h PHE 122 Ca 0.01 -0.05 0.00 0.00 3.98 0.00 0.00 57.97 61.92 2qij h PHE 122 Cb 0.09 -0.37 0.00 0.00 2.56 0.00 0.00 35.95 38.23 2qij h PHE 122 CO -0.05 0.83 0.00 0.41 -2.02 0.00 0.00 178.31 177.49 2qij n GLY 123 N -1.04 -3.15 0.16 2.40 0.00 0.16 -1.02 105.19 102.71 2qij n GLY 123 Ca 0.08 0.50 -0.04 0.00 0.00 0.00 0.00 46.02 46.56 2qij n GLY 123 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 2qij n VAL 124 N -2.14 -0.27 0.00 1.61 0.31 -0.80 -0.33 118.33 116.71 2qij n VAL 124 Ca 0.00 1.14 0.00 0.00 -0.01 0.00 0.00 64.34 65.47 2qij n VAL 124 Cb 0.00 -1.42 0.00 0.00 -0.91 0.00 0.00 33.84 31.51 2qij n VAL 124 CO 0.00 0.00 0.00 1.87 -1.32 0.00 0.00 176.83 177.38 2qij n TRP 125 N -4.13 0.00 -0.29 3.52 -0.00 -0.68 -1.87 117.44 113.99 2qij n TRP 125 Ca 0.01 0.00 0.09 0.00 -0.00 0.00 0.00 57.50 57.60 2qij n TRP 125 Cb 0.10 -0.49 0.22 0.00 -0.00 0.00 0.00 31.31 31.15 2qij n TRP 125 CO 0.00 0.00 0.00 0.82 -0.00 0.00 0.00 177.69 178.51 2qij h ILE 126 N 0.00 0.26 -0.05 5.87 1.08 0.85 0.36 117.51 125.89 2qij h ILE 126 Ca 0.00 -0.04 0.01 0.00 -0.39 0.00 0.00 64.86 64.44 2qij h ILE 126 Cb 0.00 0.14 -0.00 0.00 -3.07 0.00 0.00 36.82 33.89 2qij h ILE 126 CO 0.00 0.02 0.09 0.03 -0.69 0.00 0.00 178.15 177.61 2qij h ARG 127 N 0.12 0.00 -6.24 2.37 3.08 -0.13 -3.42 114.38 110.16 2qij h ARG 127 Ca 0.49 0.00 -0.56 0.00 0.07 0.00 0.00 59.98 59.99 2qij h ARG 127 Cb 0.94 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.98 2qij h ARG 127 CO -0.72 0.00 1.06 0.99 -1.07 0.00 0.00 179.97 180.23 2qij s THR 128 N -4.41 3.75 0.25 2.04 2.01 0.13 -4.95 115.64 114.47 2qij s THR 128 Ca -0.05 0.90 -0.29 0.00 0.31 0.00 0.00 61.69 62.57 2qij s THR 128 Cb 0.14 -3.62 -0.15 0.00 0.01 0.00 0.00 72.50 68.88 2qij s THR 128 CO 0.47 -0.12 0.93 -2.65 -0.69 0.00 0.00 174.62 172.57 2qij n PRO 129 N 7.11 1.05 -0.32 4.92 -0.02 -1.26 -4.12 135.00 142.36 2qij n PRO 129 Ca 0.17 0.37 0.01 0.00 -2.02 0.00 0.00 63.50 62.03 2qij n PRO 129 Cb 0.44 -1.69 0.08 0.00 -0.02 0.00 0.00 33.50 32.31 2qij n PRO 129 CO 0.00 0.00 0.00 -1.00 1.98 0.00 0.00 175.50 176.48 2qij h PRO 130 N 1.98 -0.02 -1.28 0.52 0.13 -1.91 0.87 132.00 132.29 2qij h PRO 130 Ca -0.38 0.00 0.41 0.00 -0.87 0.00 0.00 66.00 65.17 2qij h PRO 130 Cb 1.36 0.01 -0.10 0.00 0.13 0.00 0.00 31.00 32.40 2qij h PRO 130 CO 0.61 -0.02 0.86 0.00 -0.23 0.00 0.00 178.00 179.23 2qij n ALA 131 N -3.43 1.25 0.00 -0.56 0.00 -1.26 -1.38 120.51 115.13 2qij n ALA 131 Ca 0.11 0.65 0.00 0.00 0.00 0.00 0.00 53.44 54.20 2qij n ALA 131 Cb 0.42 -0.88 0.00 0.00 0.00 0.00 0.00 19.45 19.00 2qij n ALA 131 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 2qij n TYR 132 N -4.06 0.00 -1.64 0.00 4.01 0.28 -5.00 117.16 110.74 2qij n TYR 132 Ca 0.34 0.00 -0.43 0.00 -0.16 0.00 0.00 57.90 57.65 2qij n TYR 132 Cb 1.39 0.00 -0.03 0.00 -0.31 0.00 0.00 39.34 40.39 2qij n TYR 132 CO 0.00 0.00 0.00 0.50 -0.46 0.00 0.00 176.86 176.90 2qij s ARG 133 N -0.75 3.62 1.15 -0.72 3.52 0.26 -4.94 118.95 121.10 2qij s ARG 133 Ca 0.00 2.31 -0.17 0.00 -0.13 0.00 0.00 55.73 57.74 2qij s ARG 133 Cb 0.00 -4.27 0.22 0.00 -1.56 0.00 0.00 34.95 29.34 2qij s ARG 133 CO 0.00 -1.55 0.46 -0.35 -0.81 0.00 0.00 175.30 173.05 2qij n PRO 134 N 8.17 -2.88 0.00 5.12 -0.04 -1.26 -4.89 135.00 139.22 2qij n PRO 134 Ca 0.25 -0.85 0.00 0.00 -0.04 0.00 0.00 63.50 62.86 2qij n PRO 134 Cb 0.43 -1.65 0.00 0.00 -0.04 0.00 0.00 33.50 32.24 2qij n PRO 134 CO 0.00 0.00 0.00 -0.35 -0.04 0.00 0.00 175.50 175.11 2qij n PRO 135 N -3.01 0.00 -2.14 0.54 -0.04 -1.26 -4.77 135.00 124.33 2qij n PRO 135 Ca 0.07 0.40 -0.31 0.00 -0.04 0.00 0.00 63.50 63.61 2qij n PRO 135 Cb 0.46 -1.26 -0.01 0.00 -0.04 0.00 0.00 33.50 32.65 2qij n PRO 135 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2qij s ASN 136 N -2.16 6.40 0.53 3.54 4.22 -1.26 -5.07 114.94 121.13 2qij s ASN 136 Ca 0.00 1.45 0.00 0.00 -2.14 0.00 0.00 52.86 52.17 2qij s ASN 136 Cb 0.00 -2.47 -0.00 0.00 1.28 0.00 0.00 41.25 40.06 2qij s ASN 136 CO 0.00 -0.73 0.01 0.00 -2.04 0.00 0.00 177.10 174.33 2qij n ALA 137 N -2.22 0.46 -1.19 3.54 0.00 -1.26 -5.12 120.51 114.71 2qij n ALA 137 Ca 0.06 -2.37 -0.29 0.00 0.00 0.00 0.00 53.44 50.84 2qij n ALA 137 Cb 0.54 1.30 0.15 0.00 0.00 0.00 0.00 19.45 21.45 2qij n ALA 137 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 177.50 175.36 2qij s PRO 138 N -3.90 0.96 0.00 0.00 0.02 -1.26 -5.04 135.00 125.78 2qij s PRO 138 Ca 0.01 0.71 0.00 0.00 0.02 0.00 0.00 61.00 61.74 2qij s PRO 138 Cb 0.00 -1.78 0.00 0.00 0.02 0.00 0.00 34.50 32.74 2qij s PRO 138 CO 0.01 -2.42 0.00 1.51 -0.33 0.00 0.00 177.00 175.77 2qij n ILE 139 N -3.99 0.00 -2.88 2.83 3.06 -1.26 -5.01 119.36 112.11 2qij n ILE 139 Ca 0.06 0.00 -0.33 0.00 -2.50 0.00 0.00 62.75 59.98 2qij n ILE 139 Cb 0.56 0.00 -0.07 0.00 0.54 0.00 0.00 39.64 40.67 2qij n ILE 139 CO 0.00 0.00 0.00 -0.76 -2.50 0.00 0.00 176.55 173.29 2qij s LEU 140 N 0.00 3.99 0.00 9.51 1.43 -1.26 -4.99 118.68 127.36 2qij s LEU 140 Ca 0.00 1.63 0.00 0.00 -1.03 0.00 0.00 54.13 54.73 2qij s LEU 140 Cb 0.00 -4.41 0.00 0.00 0.03 0.00 0.00 46.19 41.81 2qij s LEU 140 CO 0.00 -0.31 0.00 -0.24 0.23 0.00 0.00 176.35 176.03 2qij n SER 141 N -0.49 0.39 -3.35 2.29 2.88 -1.26 -5.12 113.62 108.96 2qij n SER 141 Ca 0.06 0.00 -0.12 0.00 -1.33 0.00 0.00 58.87 57.48 2qij n SER 141 Cb 0.54 0.00 -0.08 0.00 -0.75 0.00 0.00 64.21 63.92 2qij n SER 141 CO 0.00 0.00 0.00 -0.89 -1.23 0.00 0.00 175.04 172.92 2qij s THR 142 N -0.53 -0.55 -2.97 2.46 2.01 -1.26 -5.08 115.64 109.72 2qij s THR 142 Ca 0.00 -0.28 0.24 0.00 0.31 0.00 0.00 61.69 61.96 2qij s THR 142 Cb 0.00 -0.92 0.21 0.00 0.01 0.00 0.00 72.50 71.79 2qij s THR 142 CO 0.00 -0.29 1.29 -0.11 -0.69 0.00 0.00 174.62 174.82