#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qij s HIS 2 N 0.00 3.60 -0.17 2.97 3.76 -1.26 -5.06 115.29 119.13 2qij s HIS 2 Ca 0.00 -2.81 -0.25 0.00 -0.15 0.00 0.00 55.06 51.85 2qij s HIS 2 Cb 0.00 -3.24 -0.02 0.00 1.11 0.00 0.00 32.58 30.44 2qij s HIS 2 CO 0.00 -0.80 0.83 0.42 -0.85 0.00 0.00 174.74 174.33 2qij s ILE 3 N -0.57 4.89 -0.24 0.60 -1.09 -1.26 -5.03 121.20 118.50 2qij s ILE 3 Ca 0.21 1.62 -0.18 0.00 -2.23 0.00 0.00 60.65 60.07 2qij s ILE 3 Cb -0.15 -4.13 -0.03 0.00 -1.58 0.00 0.00 42.46 36.57 2qij s ILE 3 CO -0.07 0.03 0.49 -0.62 -1.23 0.00 0.00 174.94 173.54 2qij s ASP 4 N 1.15 6.46 0.28 3.58 -1.08 -1.26 -4.95 116.67 120.86 2qij s ASP 4 Ca 0.38 0.55 0.01 0.00 -0.52 0.00 0.00 52.55 52.96 2qij s ASP 4 Cb -0.17 -2.27 0.68 0.00 -1.46 0.00 0.00 42.92 39.70 2qij s ASP 4 CO 0.12 -0.23 1.63 -0.65 0.52 0.00 0.00 175.17 176.57 2qij h PRO 5 N 7.81 0.15 -0.11 4.34 0.11 -1.99 -1.89 132.00 140.42 2qij h PRO 5 Ca -0.31 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.79 2qij h PRO 5 Cb 1.15 -0.03 0.00 0.00 0.11 0.00 0.00 31.00 32.22 2qij h PRO 5 CO 0.72 0.10 0.00 0.66 -0.21 0.00 0.00 178.00 179.27 2qij n TYR 6 N -5.29 0.12 0.38 0.65 4.02 -1.26 -4.62 117.16 111.16 2qij n TYR 6 Ca 0.20 -0.06 -0.15 0.00 -0.01 0.00 0.00 57.90 57.89 2qij n TYR 6 Cb 0.67 0.00 -0.07 0.00 -0.02 0.00 0.00 39.34 39.92 2qij n TYR 6 CO 0.00 0.00 0.00 -0.22 -1.01 0.00 0.00 176.86 175.63 2qij h LYS 7 N 2.85 -0.93 -0.33 -0.72 3.64 -1.43 -2.13 116.57 117.52 2qij h LYS 7 Ca 0.00 0.06 0.10 0.00 -1.27 0.00 0.00 60.65 59.54 2qij h LYS 7 Cb 0.61 0.21 -0.01 0.00 -0.41 0.00 0.00 32.23 32.63 2qij h LYS 7 CO 0.00 -0.62 0.45 1.05 -2.27 0.00 0.00 179.45 178.06 2qij h GLU 8 N -1.00 0.00 -0.99 1.90 4.11 -1.82 -0.38 114.58 116.40 2qij h GLU 8 Ca -0.10 0.00 -0.38 0.00 0.07 0.00 0.00 59.36 58.96 2qij h GLU 8 Cb 0.74 0.00 -0.22 0.00 0.50 0.00 0.00 28.75 29.77 2qij h GLU 8 CO 0.16 0.00 0.48 1.19 0.07 0.00 0.00 179.01 180.91 2qij n PHE 9 N -3.50 2.25 -0.83 2.06 3.72 -1.10 -4.89 117.46 115.18 2qij n PHE 9 Ca 0.06 -1.47 0.00 0.00 -0.05 0.00 0.00 57.45 55.98 2qij n PHE 9 Cb 0.60 -0.76 0.00 0.00 -0.94 0.00 0.00 39.48 38.38 2qij n PHE 9 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 2qij n GLY 10 N -0.69 0.32 0.00 1.37 0.00 -0.15 -4.93 105.19 101.11 2qij n GLY 10 Ca 0.44 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.46 2qij n GLY 10 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2qij n ALA 11 N 1.00 0.00 -3.65 4.61 0.00 -0.82 -5.04 120.51 116.61 2qij n ALA 11 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.40 2qij n ALA 11 Cb 0.12 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.50 2qij n ALA 11 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.50 177.42 2qij s THR 12 N 1.75 0.00 0.29 0.00 -1.32 -1.24 -3.80 115.64 111.31 2qij s THR 12 Ca 0.00 0.00 0.11 0.00 -1.21 0.00 0.00 61.69 60.59 2qij s THR 12 Cb 0.00 -1.00 0.32 0.00 -1.51 0.00 0.00 72.50 70.31 2qij s THR 12 CO 0.00 0.00 1.31 0.55 -2.21 0.00 0.00 174.62 174.27 2qij n VAL 13 N 1.72 -0.35 -0.07 5.08 3.14 -1.26 0.18 118.33 126.78 2qij n VAL 13 Ca -0.11 1.75 -0.09 0.00 -2.96 0.00 0.00 64.34 62.93 2qij n VAL 13 Cb 0.57 -2.71 -0.02 0.00 -1.06 0.00 0.00 33.84 30.62 2qij n VAL 13 CO 0.00 0.00 0.00 -0.33 -6.46 0.00 0.00 176.83 170.04 2qij h GLU 14 N 0.00 0.25 -0.00 1.45 3.07 -2.01 -2.48 114.58 114.87 2qij h GLU 14 Ca 0.62 -0.02 -0.00 0.00 -0.50 0.00 0.00 59.36 59.46 2qij h GLU 14 Cb 1.51 -0.06 -0.00 0.00 -0.84 0.00 0.00 28.75 29.36 2qij h GLU 14 CO -0.70 0.17 0.00 1.25 -1.40 0.00 0.00 179.01 178.33 2qij h LEU 15 N 0.26 0.00 -2.17 1.33 5.85 0.15 -1.55 115.31 119.18 2qij h LEU 15 Ca 0.11 -0.08 0.06 0.00 0.84 0.00 0.00 57.88 58.81 2qij h LEU 15 Cb 0.04 -0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.06 2qij h LEU 15 CO -0.08 0.08 0.27 -0.07 -0.34 0.00 0.00 178.44 178.29 2qij h LEU 16 N -0.08 0.00 -1.96 2.25 3.38 -1.16 0.98 115.31 118.72 2qij h LEU 16 Ca 0.00 0.00 0.15 0.00 0.09 0.00 0.00 57.88 58.12 2qij h LEU 16 Cb 0.08 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.81 2qij h LEU 16 CO -0.00 0.00 0.49 0.77 0.09 0.00 0.00 178.44 179.79 2qij h SER 17 N 0.00 0.00 -0.73 -0.43 4.64 -0.80 0.44 113.55 116.67 2qij h SER 17 Ca 0.10 0.00 0.15 0.00 -0.47 0.00 0.00 61.79 61.57 2qij h SER 17 Cb 0.63 0.00 -0.10 0.00 -0.31 0.00 0.00 62.40 62.62 2qij h SER 17 CO -0.00 0.00 0.22 -0.26 -0.87 0.00 0.00 176.83 175.92 2qij h PHE 18 N 0.00 0.35 -3.00 4.77 -1.00 -0.92 -3.39 116.94 113.75 2qij h PHE 18 Ca 0.24 0.04 -0.53 0.00 2.81 0.00 0.00 57.97 60.53 2qij h PHE 18 Cb 1.23 -0.04 0.02 0.00 3.61 0.00 0.00 35.95 40.76 2qij h PHE 18 CO 0.00 -0.03 0.72 -0.51 -1.61 0.00 0.00 178.31 176.88 2qij s LEU 19 N -10.53 4.36 0.13 1.54 1.43 0.14 -4.78 118.68 110.97 2qij s LEU 19 Ca -0.13 2.28 -0.31 0.00 -1.03 0.00 0.00 54.13 54.94 2qij s LEU 19 Cb 0.21 -3.58 -0.08 0.00 0.03 0.00 0.00 46.19 42.76 2qij s LEU 19 CO 0.76 -0.65 1.41 -2.84 0.23 0.00 0.00 176.35 175.26 2qij s PRO 20 N 1.25 4.31 0.26 1.29 0.02 -1.26 -4.92 135.00 135.96 2qij s PRO 20 Ca 0.64 2.11 -0.08 0.00 0.02 0.00 0.00 61.00 63.69 2qij s PRO 20 Cb -0.36 -3.23 0.42 0.00 0.02 0.00 0.00 34.50 31.35 2qij s PRO 20 CO 0.30 -0.45 1.49 0.43 -0.33 0.00 0.00 177.00 178.44 2qij n SER 21 N 3.85 -0.37 -1.71 2.53 7.64 -1.26 -0.37 113.62 123.94 2qij n SER 21 Ca 0.11 1.64 -0.01 0.00 1.01 0.00 0.00 58.87 61.62 2qij n SER 21 Cb 0.42 -0.49 -0.02 0.00 -1.01 0.00 0.00 64.21 63.11 2qij n SER 21 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 2qij n ASP 22 N -5.54 3.92 0.00 6.43 5.75 -1.26 -3.26 116.55 122.59 2qij n ASP 22 Ca 0.15 -2.07 0.00 0.00 -0.01 0.00 0.00 54.79 52.86 2qij n ASP 22 Cb 0.47 -0.86 0.00 0.00 -1.03 0.00 0.00 41.12 39.69 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 1.79 0.00 -2.04 2.11 -0.00 0.51 -5.00 117.46 114.82 2qij n PHE 23 Ca 0.05 0.00 -0.42 0.00 -0.00 0.00 0.00 57.45 57.08 2qij n PHE 23 Cb 0.42 0.00 -0.03 0.00 -0.00 0.00 0.00 39.48 39.87 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 -1.55 3.09 1.30 -5.13 0.40 -1.20 -4.97 117.98 109.92 2qij s PHE 24 Ca 0.00 0.95 -0.21 0.00 -0.60 0.00 0.00 56.93 57.06 2qij s PHE 24 Cb 0.00 -3.80 0.32 0.00 0.51 0.00 0.00 43.02 40.05 2qij s PHE 24 CO 0.00 -2.71 1.05 -1.25 0.70 0.00 0.00 175.22 173.01 2qij s PRO 25 N 0.21 -1.99 0.30 0.24 0.04 -1.26 -4.97 135.00 127.57 2qij s PRO 25 Ca 0.62 -0.07 -0.30 0.00 0.04 0.00 0.00 61.00 61.29 2qij s PRO 25 Cb -0.41 -1.51 -0.12 0.00 0.04 0.00 0.00 34.50 32.50 2qij s PRO 25 CO 0.38 -4.22 1.51 -1.13 0.04 0.00 0.00 177.00 173.59 2qij n SER 26 N -5.12 3.54 -0.25 6.66 3.41 -1.26 -4.79 113.62 115.81 2qij n SER 26 Ca 0.14 1.17 -0.00 0.00 -0.26 0.00 0.00 58.87 59.91 2qij n SER 26 Cb 0.60 -1.56 0.06 0.00 -0.26 0.00 0.00 64.21 63.06 2qij n SER 26 CO 0.00 0.00 0.00 0.58 -0.16 0.00 0.00 175.04 175.46 2qij h VAL 27 N 3.15 0.23 0.00 -3.33 2.07 -1.93 0.20 116.25 116.64 2qij h VAL 27 Ca -0.47 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.05 2qij h VAL 27 Cb 1.24 0.23 0.00 0.00 -1.52 0.00 0.00 31.29 31.24 2qij h VAL 27 CO 0.74 0.00 0.00 -1.14 0.02 0.00 0.00 177.57 177.19 2qij n ARG 28 N -5.47 0.00 -0.26 1.57 3.00 -1.26 0.43 116.66 114.67 2qij n ARG 28 Ca 0.08 0.51 0.05 0.00 -0.00 0.00 0.00 57.85 58.49 2qij n ARG 28 Cb 0.37 -1.07 0.11 0.00 0.00 0.00 0.00 32.46 31.87 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 -1.22 -0.24 0.26 6.15 8.00 -0.30 0.16 116.55 129.36 2qij n ASP 29 Ca 0.00 1.23 -0.17 0.00 0.71 0.00 0.00 54.79 56.57 2qij n ASP 29 Cb 0.00 -0.38 -0.09 0.00 -0.02 0.00 0.00 41.12 40.63 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 -1.32 -0.25 0.64 -0.00 0.15 0.84 115.31 115.37 2qij h LEU 30 Ca 0.35 0.11 0.06 0.00 -0.00 0.00 0.00 57.88 58.40 2qij h LEU 30 Cb 0.56 0.44 -0.07 0.00 -0.00 0.00 0.00 40.66 41.59 2qij h LEU 30 CO -0.73 -0.62 -0.23 -0.07 -0.00 0.00 0.00 178.44 176.79 2qij h LEU 31 N -0.92 -0.75 -0.49 1.67 3.38 0.65 0.34 115.31 119.19 2qij h LEU 31 Ca -0.05 0.14 0.10 0.00 0.09 0.00 0.00 57.88 58.15 2qij h LEU 31 Cb 0.81 0.36 -0.10 0.00 0.09 0.00 0.00 40.66 41.81 2qij h LEU 31 CO -0.08 -0.27 -0.29 0.44 0.09 0.00 0.00 178.44 178.33 2qij h ASP 32 N -0.23 -0.99 0.34 -0.43 3.32 0.22 0.12 116.42 118.76 2qij h ASP 32 Ca 0.14 0.20 -0.06 0.00 0.02 0.00 0.00 57.03 57.33 2qij h ASP 32 Cb 0.45 0.50 -0.01 0.00 0.22 0.00 0.00 39.33 40.49 2qij h ASP 32 CO -0.39 -0.29 -0.29 0.74 -1.72 0.00 0.00 179.24 177.29 2qij h THR 33 N -0.18 1.15 0.24 0.35 2.02 0.23 0.11 112.91 116.82 2qij h THR 33 Ca 0.21 -1.03 -0.01 0.00 0.77 0.00 0.00 66.41 66.35 2qij h THR 33 Cb 0.52 1.57 0.00 0.00 -1.74 0.00 0.00 68.15 68.50 2qij h THR 33 CO -0.60 0.29 -0.11 0.00 0.37 0.00 0.00 175.52 175.47 2qij h ALA 34 N 1.71 -0.32 0.00 6.16 0.00 0.21 -1.88 119.26 125.14 2qij h ALA 34 Ca -0.00 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.72 2qij h ALA 34 Cb 0.54 0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.45 2qij h ALA 34 CO 0.04 -0.52 -0.06 0.00 0.00 0.00 0.00 179.25 178.71 2qij h ALA 35 N 0.04 1.48 -0.47 0.00 0.00 -0.76 0.35 119.26 119.89 2qij h ALA 35 Ca -0.03 -0.06 -0.12 0.00 0.00 0.00 0.00 54.91 54.71 2qij h ALA 35 Cb 0.45 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.21 2qij h ALA 35 CO 0.05 0.08 -0.17 0.00 0.00 0.00 0.00 179.25 179.21 2qij h ALA 36 N 1.94 0.80 0.00 0.00 0.00 -0.54 -3.25 119.26 118.22 2qij h ALA 36 Ca -0.00 -0.37 -0.02 0.00 0.00 0.00 0.00 54.91 54.52 2qij h ALA 36 Cb 0.15 -0.17 -0.05 0.00 0.00 0.00 0.00 17.79 17.72 2qij h ALA 36 CO 0.01 0.66 -0.37 1.28 0.00 0.00 0.00 179.25 180.82 2qij n LEU 37 N -4.13 1.45 0.00 0.00 4.77 -0.75 -4.82 117.00 113.52 2qij n LEU 37 Ca 0.01 -2.38 0.00 0.00 -0.03 0.00 0.00 56.01 53.61 2qij n LEU 37 Cb 0.42 -0.25 0.00 0.00 -2.33 0.00 0.00 43.42 41.27 2qij n LEU 37 CO 0.45 0.63 0.00 -1.22 -1.33 0.00 0.00 177.39 175.93 2qij n TYR 38 N -0.67 0.00 -0.21 -1.77 4.01 0.12 -4.93 117.16 113.71 2qij n TYR 38 Ca 0.10 0.00 -0.06 0.00 -0.16 0.00 0.00 57.90 57.78 2qij n TYR 38 Cb 0.73 0.02 -0.05 0.00 -0.31 0.00 0.00 39.34 39.73 2qij n TYR 38 CO 0.00 0.00 0.00 -2.13 -0.46 0.00 0.00 176.86 174.27 2qij n ARG 39 N 0.00 -0.22 0.00 -0.72 3.00 -1.15 0.11 116.66 117.68 2qij n ARG 39 Ca 0.00 1.18 0.00 0.00 -0.00 0.00 0.00 57.85 59.03 2qij n ARG 39 Cb 0.15 -1.75 0.00 0.00 0.00 0.00 0.00 32.46 30.86 2qij n ARG 39 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.63 177.38 2qij n ASP 40 N -4.15 0.00 -0.08 6.15 8.00 -1.26 0.64 116.55 125.85 2qij n ASP 40 Ca 0.01 0.48 -0.12 0.00 0.71 0.00 0.00 54.79 55.87 2qij n ASP 40 Cb 0.13 -0.06 -0.09 0.00 -0.02 0.00 0.00 41.12 41.08 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 -1.56 -0.76 -0.97 2.24 0.00 -1.66 0.58 119.26 117.12 2qij h ALA 41 Ca 0.00 -0.02 0.28 0.00 0.00 0.00 0.00 54.91 55.17 2qij h ALA 41 Cb 0.00 1.02 -0.18 0.00 0.00 0.00 0.00 17.79 18.64 2qij h ALA 41 CO 0.00 -0.97 0.10 -0.07 0.00 0.00 0.00 179.25 178.31 2qij h LEU 42 N -0.40 -0.35 -0.73 0.00 3.38 0.14 1.83 115.31 119.18 2qij h LEU 42 Ca 0.05 0.27 -0.11 0.00 0.09 0.00 0.00 57.88 58.17 2qij h LEU 42 Cb 0.54 0.44 -0.02 0.00 0.09 0.00 0.00 40.66 41.71 2qij h LEU 42 CO -0.46 -0.34 -0.52 -0.33 0.09 0.00 0.00 178.44 176.88 2qij h GLU 43 N 0.03 0.00 -6.27 1.13 5.08 0.34 -3.46 114.58 111.44 2qij h GLU 43 Ca 0.61 0.00 -0.51 0.00 -1.00 0.00 0.00 59.36 58.46 2qij h GLU 43 Cb 1.29 0.00 0.24 0.00 0.50 0.00 0.00 28.75 30.79 2qij h GLU 43 CO -0.87 0.52 -1.76 0.45 -1.00 0.00 0.00 179.01 176.36 2qij n SER 44 N -3.60 -3.75 -1.70 1.42 2.88 0.62 -4.88 113.62 104.61 2qij n SER 44 Ca -0.00 0.10 -0.09 0.00 -1.33 0.00 0.00 58.87 57.55 2qij n SER 44 Cb 0.60 -0.80 0.24 0.00 -0.75 0.00 0.00 64.21 63.50 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 0.91 2.71 -3.73 -1.46 -0.04 -1.26 -4.87 135.00 127.26 2qij n PRO 45 Ca 0.00 -3.07 -0.19 0.00 -0.04 0.00 0.00 63.50 60.21 2qij n PRO 45 Cb 0.63 -2.05 -0.17 0.00 -0.04 0.00 0.00 33.50 31.86 2qij n PRO 45 CO 0.00 0.00 0.00 -1.83 -0.04 0.00 0.00 175.50 173.63 2qij s GLU 46 N -3.13 0.01 0.15 0.54 -1.05 -1.26 -5.08 118.70 108.87 2qij s GLU 46 Ca 0.51 0.28 -0.34 0.00 -0.15 0.00 0.00 54.97 55.27 2qij s GLU 46 Cb 0.43 -0.47 -0.16 0.00 -0.44 0.00 0.00 34.13 33.49 2qij s GLU 46 CO 0.08 -0.27 1.28 0.72 0.95 0.00 0.00 175.26 178.02 2qij n HIS 47 N 4.88 1.52 0.32 4.83 8.25 -1.26 -4.77 115.22 128.99 2qij n HIS 47 Ca -0.12 0.61 0.11 0.00 -0.26 0.00 0.00 57.72 58.06 2qij n HIS 47 Cb 0.50 -2.33 -0.07 0.00 1.12 0.00 0.00 29.99 29.21 2qij n HIS 47 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2qij n SER 49 N -2.14 0.00 -0.36 0.00 3.41 -1.26 -4.89 113.62 108.38 2qij n SER 49 Ca -0.00 0.00 0.06 0.00 -0.26 0.00 0.00 58.87 58.67 2qij n SER 49 Cb 0.49 0.00 0.22 0.00 -0.26 0.00 0.00 64.21 64.67 2qij n SER 49 CO 0.00 0.00 0.00 1.55 -0.16 0.00 0.00 175.04 176.43 2qij h PRO 50 N 0.00 0.98 0.14 4.33 0.13 -1.99 0.43 132.00 136.02 2qij h PRO 50 Ca 0.00 -0.06 0.02 0.00 -0.87 0.00 0.00 66.00 65.09 2qij h PRO 50 Cb 0.00 -0.22 -0.04 0.00 0.13 0.00 0.00 31.00 30.87 2qij h PRO 50 CO 0.00 0.65 -0.36 0.45 -0.23 0.00 0.00 178.00 178.51 2qij h HIS 51 N 1.01 -0.98 -0.29 1.56 3.86 -1.98 0.17 115.15 118.50 2qij h HIS 51 Ca 0.48 0.02 0.04 0.00 -1.16 0.00 0.00 60.37 59.76 2qij h HIS 51 Cb 0.43 0.41 -0.08 0.00 1.06 0.00 0.00 27.41 29.24 2qij h HIS 51 CO -0.01 -0.47 -0.54 0.45 0.86 0.00 0.00 177.93 178.23 2qij h HIS 52 N -0.60 -1.61 -0.44 2.45 3.86 -0.69 0.51 115.15 118.62 2qij h HIS 52 Ca 0.02 0.07 0.05 0.00 -1.16 0.00 0.00 60.37 59.36 2qij h HIS 52 Cb 0.62 0.74 -0.08 0.00 1.06 0.00 0.00 27.41 29.75 2qij h HIS 52 CO -0.31 -0.51 -0.54 1.15 0.86 0.00 0.00 177.93 178.58 2qij h THR 53 N -0.47 0.00 -0.34 2.45 2.02 0.06 0.12 112.91 116.75 2qij h THR 53 Ca 0.06 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.28 2qij h THR 53 Cb 0.63 0.00 -0.07 0.00 -1.74 0.00 0.00 68.15 66.98 2qij h THR 53 CO -0.53 0.00 -0.46 0.00 0.37 0.00 0.00 175.52 174.90 2qij h ALA 54 N -0.05 -0.70 -0.58 6.16 0.00 0.25 -0.95 119.26 123.39 2qij h ALA 54 Ca 0.08 -0.00 0.11 0.00 0.00 0.00 0.00 54.91 55.10 2qij h ALA 54 Cb 0.56 1.06 -0.11 0.00 0.00 0.00 0.00 17.79 19.29 2qij h ALA 54 CO -0.60 -0.92 -0.26 1.25 0.00 0.00 0.00 179.25 178.72 2qij h LEU 55 N -0.33 -0.91 -0.18 0.00 5.85 -0.10 0.33 115.31 119.97 2qij h LEU 55 Ca 0.06 0.21 0.03 0.00 0.84 0.00 0.00 57.88 59.01 2qij h LEU 55 Cb 0.49 0.49 -0.05 0.00 0.37 0.00 0.00 40.66 41.96 2qij h LEU 55 CO -0.49 -0.27 -0.39 0.03 -0.34 0.00 0.00 178.44 176.97 2qij h ARG 56 N -0.11 -0.35 0.05 1.25 3.08 0.24 0.33 114.38 118.87 2qij h ARG 56 Ca 0.25 0.02 0.02 0.00 0.07 0.00 0.00 59.98 60.35 2qij h ARG 56 Cb 0.52 0.08 -0.05 0.00 0.08 0.00 0.00 29.97 30.60 2qij h ARG 56 CO -0.65 -0.23 -0.49 1.96 -1.07 0.00 0.00 179.97 179.49 2qij h GLN 57 N -0.36 -0.65 -0.78 0.04 1.08 -0.08 0.07 115.11 114.43 2qij h GLN 57 Ca 0.03 0.04 0.17 0.00 -1.45 0.00 0.00 58.65 57.45 2qij h GLN 57 Cb 0.46 0.15 -0.11 0.00 -0.05 0.00 0.00 27.48 27.93 2qij h GLN 57 CO -0.36 -0.43 0.22 0.00 -0.95 0.00 0.00 178.83 177.31 2qij h ALA 58 N -0.31 1.06 0.27 3.87 0.00 0.32 0.39 119.26 124.86 2qij h ALA 58 Ca 0.02 0.17 0.01 0.00 0.00 0.00 0.00 54.91 55.10 2qij h ALA 58 Cb 0.71 0.22 -0.04 0.00 0.00 0.00 0.00 17.79 18.69 2qij h ALA 58 CO -0.31 -0.34 -0.45 0.82 0.00 0.00 0.00 179.25 178.97 2qij h ILE 59 N 0.30 0.11 -0.90 0.00 2.04 0.59 -0.61 117.51 119.04 2qij h ILE 59 Ca 0.45 0.00 0.14 0.00 1.00 0.00 0.00 64.86 66.45 2qij h ILE 59 Cb 0.79 0.11 -0.09 0.00 -0.74 0.00 0.00 36.82 36.89 2qij h ILE 59 CO -0.52 0.00 0.51 -0.07 0.00 0.00 0.00 178.15 178.07 2qij h LEU 60 N -0.78 0.68 0.09 1.44 3.38 0.12 -1.34 115.31 118.88 2qij h LEU 60 Ca -0.01 0.07 0.02 0.00 0.09 0.00 0.00 57.88 58.05 2qij h LEU 60 Cb 0.75 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 41.42 2qij h LEU 60 CO -0.17 0.32 -0.19 0.00 0.09 0.00 0.00 178.44 178.49 2qij h TRP 62 N -0.35 0.13 -0.22 0.00 2.91 -0.43 -0.71 115.95 117.28 2qij h TRP 62 Ca 0.03 0.05 0.06 0.00 1.13 0.00 0.00 58.89 60.15 2qij h TRP 62 Cb 0.38 0.05 -0.07 0.00 -0.51 0.00 0.00 29.16 29.01 2qij h TRP 62 CO -0.19 -0.13 -0.35 0.78 -1.03 0.00 0.00 178.44 177.52 2qij h GLY 63 N 0.19 -0.45 0.09 2.65 0.00 0.03 -0.33 103.07 105.25 2qij h GLY 63 Ca 0.38 0.43 0.18 0.00 0.00 0.00 0.00 47.33 48.33 2qij h GLY 63 CO -0.54 -0.22 0.52 -0.55 0.00 0.00 0.00 176.54 175.76 2qij h ASP 64 N -0.37 0.63 -0.43 0.19 3.32 -0.04 0.29 116.42 120.01 2qij h ASP 64 Ca 0.11 0.11 0.05 0.00 0.02 0.00 0.00 57.03 57.32 2qij h ASP 64 Cb 0.56 0.00 -0.05 0.00 0.22 0.00 0.00 39.33 40.07 2qij h ASP 64 CO -0.42 0.21 0.16 -0.07 -1.72 0.00 0.00 179.24 177.39 2qij h LEU 65 N 0.65 0.19 -0.93 1.55 3.38 -0.43 0.50 115.31 120.22 2qij h LEU 65 Ca 0.54 0.04 0.01 0.00 0.09 0.00 0.00 57.88 58.57 2qij h LEU 65 Cb 0.87 0.02 -0.05 0.00 0.09 0.00 0.00 40.66 41.59 2qij h LEU 65 CO -0.40 0.14 0.61 0.24 0.09 0.00 0.00 178.44 179.12 2qij h MET 66 N 0.34 1.20 0.05 1.13 2.86 0.23 0.44 114.93 121.18 2qij h MET 66 Ca 0.20 -0.07 -0.00 0.00 -2.06 0.00 0.00 59.70 57.76 2qij h MET 66 Cb 0.17 -0.27 0.00 0.00 0.06 0.00 0.00 31.60 31.56 2qij h MET 66 CO -0.19 0.79 -0.02 1.15 1.06 0.00 0.00 176.91 179.70 2qij h THR 67 N 1.24 1.15 -0.99 2.22 2.02 -0.15 0.23 112.91 118.62 2qij h THR 67 Ca 0.35 -0.67 0.20 0.00 0.77 0.00 0.00 66.41 67.06 2qij h THR 67 Cb -0.12 1.59 -0.11 0.00 -1.74 0.00 0.00 68.15 67.78 2qij h THR 67 CO -0.08 0.17 0.59 0.25 0.37 0.00 0.00 175.52 176.82 2qij h LEU 68 N -0.37 0.73 -1.29 2.58 5.85 -0.29 0.72 115.31 123.23 2qij h LEU 68 Ca -0.01 0.11 0.02 0.00 0.84 0.00 0.00 57.88 58.84 2qij h LEU 68 Cb 0.33 -0.01 -0.04 0.00 0.37 0.00 0.00 40.66 41.31 2qij h LEU 68 CO 0.01 0.22 0.49 0.00 -0.34 0.00 0.00 178.44 178.82 2qij h ALA 69 N 1.67 1.51 -0.13 1.25 0.00 0.52 -0.84 119.26 123.23 2qij h ALA 69 Ca 0.59 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.46 2qij h ALA 69 Cb 0.98 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.49 2qij h ALA 69 CO -0.41 0.44 0.00 2.41 0.00 0.00 0.00 179.25 181.68 2qij n THR 70 N -4.44 0.00 -0.55 0.00 -1.04 0.24 -2.80 114.28 105.69 2qij n THR 70 Ca 0.09 0.68 0.45 0.00 -2.04 0.00 0.00 64.05 63.23 2qij n THR 70 Cb 0.07 -1.65 0.69 0.00 -1.82 0.00 0.00 70.33 67.62 2qij n THR 70 CO 0.00 0.00 0.00 1.87 -0.64 0.00 0.00 175.07 176.30 2qij n TRP 71 N -1.93 0.00 -0.03 -1.42 -0.00 -0.36 0.28 117.44 113.98 2qij n TRP 71 Ca 0.00 0.00 -0.13 0.00 -0.00 0.00 0.00 57.50 57.37 2qij n TRP 71 Cb 0.00 -0.42 -0.09 0.00 -0.00 0.00 0.00 31.31 30.81 2qij n TRP 71 CO 0.00 0.00 0.00 0.28 -0.00 0.00 0.00 177.69 177.97 2qij h VAL 72 N 0.00 1.39 0.00 5.87 2.07 -1.20 -1.56 116.25 122.82 2qij h VAL 72 Ca 0.79 -1.31 0.00 0.00 0.82 0.00 0.00 66.70 67.00 2qij h VAL 72 Cb 3.46 2.11 0.00 0.00 -1.52 0.00 0.00 31.29 35.34 2qij h VAL 72 CO -0.01 0.36 0.00 0.61 0.02 0.00 0.00 177.57 178.55 2qij n GLY 73 N 0.31 -0.98 0.62 2.17 0.00 0.81 -0.73 105.19 107.40 2qij n GLY 73 Ca -0.08 0.02 0.06 0.00 0.00 0.00 0.00 46.02 46.03 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 -1.79 1.32 -0.23 2.61 5.66 -0.18 -4.60 114.28 117.08 2qij n THR 74 Ca 0.02 -1.24 0.00 0.00 -3.05 0.00 0.00 64.05 59.78 2qij n THR 74 Cb 0.14 0.31 0.00 0.00 -1.55 0.00 0.00 70.33 69.23 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 0.12 0.00 -4.60 1.09 3.02 -0.61 -4.99 115.26 109.30 2qij n ASN 75 Ca 0.13 0.00 -0.39 0.00 -0.03 0.00 0.00 54.58 54.29 2qij n ASN 75 Cb 0.52 0.00 -0.09 0.00 -0.61 0.00 0.00 39.78 39.60 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 4.08 -0.08 3.41 2.01 0.10 -4.96 118.68 123.24 2qij s LEU 76 Ca 0.00 0.22 -0.22 0.00 0.01 0.00 0.00 54.13 54.14 2qij s LEU 76 Cb 0.00 -2.42 -0.18 0.00 0.01 0.00 0.00 46.19 43.61 2qij s LEU 76 CO 0.00 -0.21 0.81 1.05 1.01 0.00 0.00 176.35 179.02 2qij h GLU 77 N 8.21 -0.10 -6.13 1.70 -0.00 -1.95 -3.43 114.58 112.90 2qij h GLU 77 Ca -0.31 0.01 -0.57 0.00 -0.00 0.00 0.00 59.36 58.49 2qij h GLU 77 Cb 1.16 0.02 -0.02 0.00 -0.00 0.00 0.00 28.75 29.91 2qij h GLU 77 CO 0.65 0.47 1.36 0.34 -0.00 0.00 0.00 179.01 181.83 2qij s ASP 78 N -5.73 5.62 0.00 3.06 2.15 -1.26 -4.87 116.67 115.63 2qij s ASP 78 Ca -0.14 1.35 0.00 0.00 0.43 0.00 0.00 52.55 54.20 2qij s ASP 78 Cb -0.00 -2.52 0.00 0.00 -0.30 0.00 0.00 42.92 40.10 2qij s ASP 78 CO 0.52 -1.92 0.99 -0.81 -0.17 0.00 0.00 175.17 173.78 2qij n PRO 79 N 8.62 0.00 0.00 4.34 -0.04 -1.26 -1.60 135.00 145.06 2qij n PRO 79 Ca 0.25 0.80 0.00 0.00 -0.04 0.00 0.00 63.50 64.52 2qij n PRO 79 Cb 0.47 -1.49 0.00 0.00 -0.04 0.00 0.00 33.50 32.45 2qij n PRO 79 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2qij n ALA 80 N -2.58 0.00 0.13 0.55 0.00 -1.26 0.14 120.51 117.49 2qij n ALA 80 Ca 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 53.44 53.21 2qij n ALA 80 Cb 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 19.30 2qij n ALA 80 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 2qij h SER 81 N 0.00 0.74 -0.03 0.00 4.64 -1.94 -1.46 113.55 115.50 2qij h SER 81 Ca 0.00 -0.84 0.03 0.00 -0.47 0.00 0.00 61.79 60.51 2qij h SER 81 Cb 0.00 -0.24 -0.06 0.00 -0.31 0.00 0.00 62.40 61.79 2qij h SER 81 CO 0.00 1.67 -0.47 -0.09 -0.87 0.00 0.00 176.83 177.07 2qij h ARG 82 N 0.13 -0.58 -0.82 4.77 1.12 0.23 0.41 114.38 119.65 2qij h ARG 82 Ca -0.26 0.04 0.14 0.00 -1.11 0.00 0.00 59.98 58.79 2qij h ARG 82 Cb 2.13 0.13 -0.06 0.00 -0.01 0.00 0.00 29.97 32.16 2qij h ARG 82 CO 0.25 -0.39 0.53 -0.44 -3.11 0.00 0.00 179.97 176.82 2qij h ASP 83 N -0.60 0.54 -0.82 -3.80 3.32 -0.09 0.46 116.42 115.42 2qij h ASP 83 Ca 0.04 0.03 0.08 0.00 0.02 0.00 0.00 57.03 57.20 2qij h ASP 83 Cb 0.68 -0.08 -0.07 0.00 0.22 0.00 0.00 39.33 40.08 2qij h ASP 83 CO -0.36 0.28 0.48 0.25 -1.72 0.00 0.00 179.24 178.17 2qij h LEU 84 N 0.58 0.70 0.05 1.55 5.85 0.85 -2.68 115.31 122.21 2qij h LEU 84 Ca 0.40 0.04 -0.00 0.00 0.84 0.00 0.00 57.88 59.16 2qij h LEU 84 Cb 0.74 -0.10 0.00 0.00 0.37 0.00 0.00 40.66 41.67 2qij h LEU 84 CO -0.16 0.42 -0.03 0.58 -0.34 0.00 0.00 178.44 178.91 2qij h VAL 85 N 0.82 0.55 0.00 1.05 2.07 0.45 -3.17 116.25 118.03 2qij h VAL 85 Ca 0.39 -1.32 0.00 0.00 0.82 0.00 0.00 66.70 66.59 2qij h VAL 85 Cb 0.31 1.02 0.00 0.00 -1.52 0.00 0.00 31.29 31.10 2qij h VAL 85 CO -0.23 0.18 0.49 0.52 0.02 0.00 0.00 177.57 178.55 2qij n VAL 86 N -4.79 0.33 -0.12 2.57 0.31 0.01 -0.63 118.33 116.02 2qij n VAL 86 Ca -0.04 0.63 -0.22 0.00 -0.01 0.00 0.00 64.34 64.70 2qij n VAL 86 Cb 0.17 -1.63 -0.07 0.00 -0.91 0.00 0.00 33.84 31.40 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 -1.49 1.90 -0.31 4.52 3.41 -1.02 -3.52 113.62 117.11 2qij n SER 87 Ca -0.00 0.33 0.11 0.00 -0.26 0.00 0.00 58.87 59.05 2qij n SER 87 Cb 0.49 -0.77 0.24 0.00 -0.26 0.00 0.00 64.21 63.91 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 -0.97 0.01 0.27 7.33 3.20 -0.84 1.44 116.97 127.42 2qij h TYR 88 Ca -0.44 0.06 -0.01 0.00 3.14 0.00 0.00 58.73 61.48 2qij h TYR 88 Cb 1.38 0.14 0.00 0.00 1.54 0.00 0.00 36.73 39.78 2qij h TYR 88 CO -0.20 -0.33 -0.15 0.28 -1.64 0.00 0.00 178.16 176.12 2qij h VAL 89 N 0.08 0.00 0.00 1.81 2.07 -1.55 -1.27 116.25 117.39 2qij h VAL 89 Ca 0.53 0.00 0.00 0.00 0.82 0.00 0.00 66.70 68.05 2qij h VAL 89 Cb 1.03 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.80 2qij h VAL 89 CO -0.79 0.00 0.16 0.59 0.02 0.00 0.00 177.57 177.54 2qij n ASN 90 N -3.13 0.06 0.04 0.57 5.03 0.11 -2.88 115.26 115.07 2qij n ASN 90 Ca -0.05 0.39 0.00 0.00 0.87 0.00 0.00 54.58 55.79 2qij n ASN 90 Cb 0.16 -0.39 0.00 0.00 -1.02 0.00 0.00 39.78 38.53 2qij n ASN 90 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.26 175.84 2qij n THR 91 N -1.47 0.61 0.12 3.41 -1.04 0.45 -4.59 114.28 111.77 2qij n THR 91 Ca -0.00 0.20 -0.06 0.00 -2.04 0.00 0.00 64.05 62.15 2qij n THR 91 Cb 0.16 -1.36 -0.03 0.00 -1.82 0.00 0.00 70.33 67.28 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 -0.32 -1.13 8.00 2.35 -1.38 -2.48 115.58 120.63 2qij h ASN 92 Ca 0.00 0.01 0.32 0.00 -0.55 0.00 0.00 56.30 56.08 2qij h ASN 92 Cb 0.32 0.08 -0.10 0.00 0.05 0.00 0.00 38.32 38.68 2qij h ASN 92 CO 0.00 0.07 0.74 0.58 -1.65 0.00 0.00 177.43 177.17 2qij h VAL 93 N -0.97 0.40 -0.21 2.81 2.07 -1.58 0.10 116.25 118.88 2qij h VAL 93 Ca -0.04 -0.09 0.05 0.00 0.82 0.00 0.00 66.70 67.44 2qij h VAL 93 Cb 0.29 0.11 -0.05 0.00 -1.52 0.00 0.00 31.29 30.11 2qij h VAL 93 CO 0.06 0.05 -0.12 1.23 0.02 0.00 0.00 177.57 178.81 2qij h GLY 94 N 0.27 0.05 -0.39 2.17 0.00 -1.48 -2.52 103.07 101.17 2qij h GLY 94 Ca 0.65 0.15 0.04 0.00 0.00 0.00 0.00 47.33 48.18 2qij h GLY 94 CO -0.30 -0.14 -0.41 -2.00 0.00 0.00 0.00 176.54 173.69 2qij h LEU 95 N -0.10 -1.40 -0.24 3.11 6.46 -0.30 0.64 115.31 123.48 2qij h LEU 95 Ca 0.12 0.19 0.03 0.00 -0.12 0.00 0.00 57.88 58.10 2qij h LEU 95 Cb 0.28 0.59 -0.05 0.00 -0.73 0.00 0.00 40.66 40.75 2qij h LEU 95 CO -0.28 -0.26 -0.30 0.11 -0.62 0.00 0.00 178.44 177.09 2qij h LYS 96 N -0.22 -0.20 -1.40 1.25 1.79 -1.47 0.83 116.57 117.14 2qij h LYS 96 Ca 0.07 0.01 0.41 0.00 -2.18 0.00 0.00 60.65 58.96 2qij h LYS 96 Cb 0.40 0.04 -0.06 0.00 -1.58 0.00 0.00 32.23 31.04 2qij h LYS 96 CO -0.49 -0.13 1.01 0.74 -1.08 0.00 0.00 179.45 179.50 2qij h PHE 97 N -0.20 0.03 0.16 -1.35 0.04 -0.97 0.23 116.94 114.87 2qij h PHE 97 Ca 0.04 0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.80 2qij h PHE 97 Cb 0.32 -0.01 0.00 0.00 2.20 0.00 0.00 35.95 38.46 2qij h PHE 97 CO -0.69 -0.00 -0.08 0.00 -0.60 0.00 0.00 178.31 176.94 2qij h ARG 98 N 0.01 -0.21 0.01 1.51 3.08 0.65 -1.65 114.38 117.79 2qij h ARG 98 Ca 0.67 0.01 0.02 0.00 0.07 0.00 0.00 59.98 60.76 2qij h ARG 98 Cb 2.67 0.05 -0.05 0.00 0.08 0.00 0.00 29.97 32.71 2qij h ARG 98 CO -0.02 0.17 -0.53 1.96 -1.07 0.00 0.00 179.97 180.48 2qij h GLN 99 N -0.64 -0.66 -0.51 0.04 4.20 0.16 -1.43 115.11 116.27 2qij h GLN 99 Ca -0.02 0.04 0.05 0.00 0.06 0.00 0.00 58.65 58.79 2qij h GLN 99 Cb 0.47 0.15 -0.08 0.00 0.30 0.00 0.00 27.48 28.32 2qij h GLN 99 CO 0.04 -0.44 -0.49 1.25 -0.67 0.00 0.00 178.83 178.52 2qij h LEU 100 N -0.68 -1.69 -1.70 1.46 5.85 -1.32 0.17 115.31 117.40 2qij h LEU 100 Ca 0.01 0.23 0.19 0.00 0.84 0.00 0.00 57.88 59.16 2qij h LEU 100 Cb 0.73 0.71 -0.05 0.00 0.37 0.00 0.00 40.66 42.42 2qij h LEU 100 CO -0.35 -0.30 0.55 -0.07 -0.34 0.00 0.00 178.44 177.93 2qij h LEU 101 N -0.23 0.26 0.27 2.25 3.38 -0.99 -1.16 115.31 119.09 2qij h LEU 101 Ca 0.09 0.02 -0.01 0.00 0.09 0.00 0.00 57.88 58.07 2qij h LEU 101 Cb 0.46 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.18 2qij h LEU 101 CO -0.61 0.12 -0.13 -0.25 0.09 0.00 0.00 178.44 177.66 2qij h TRP 102 N 0.27 -0.34 -1.01 1.13 7.01 0.09 -1.21 115.95 121.90 2qij h TRP 102 Ca 0.40 -0.01 0.24 0.00 2.11 0.00 0.00 58.89 61.64 2qij h TRP 102 Cb 1.16 0.11 -0.09 0.00 -2.10 0.00 0.00 29.16 28.24 2qij h TRP 102 CO -0.00 -0.21 0.65 0.35 -2.79 0.00 0.00 178.44 176.44 2qij h PHE 103 N -0.97 0.70 0.00 2.65 3.57 -0.41 0.43 116.94 122.91 2qij h PHE 103 Ca -0.04 0.02 -0.05 0.00 3.53 0.00 0.00 57.97 61.43 2qij h PHE 103 Cb 0.28 -0.21 -0.01 0.00 2.79 0.00 0.00 35.95 38.80 2qij h PHE 103 CO 0.01 0.10 -0.34 0.45 -2.23 0.00 0.00 178.31 176.30 2qij h HIS 104 N 0.45 0.00 -0.87 0.41 3.86 -1.30 -2.91 115.15 114.78 2qij h HIS 104 Ca 0.57 0.00 0.15 0.00 -1.16 0.00 0.00 60.37 59.93 2qij h HIS 104 Cb 1.36 0.00 -0.07 0.00 1.06 0.00 0.00 27.41 29.77 2qij h HIS 104 CO -0.00 0.76 0.56 0.82 0.86 0.00 0.00 177.93 180.93 2qij h ILE 105 N -1.00 0.81 -0.35 2.45 2.04 -0.94 0.11 117.51 120.62 2qij h ILE 105 Ca -0.08 -0.21 -0.03 0.00 1.00 0.00 0.00 64.86 65.54 2qij h ILE 105 Cb 0.78 0.14 -0.01 0.00 -0.74 0.00 0.00 36.82 36.98 2qij h ILE 105 CO -0.05 0.11 0.10 0.28 0.00 0.00 0.00 178.15 178.59 2qij h SER 106 N 0.61 0.53 0.07 1.72 0.02 -0.25 -0.23 113.55 116.03 2qij h SER 106 Ca 0.44 -0.22 -0.00 0.00 -0.84 0.00 0.00 61.79 61.16 2qij h SER 106 Cb 0.79 -0.14 0.00 0.00 0.14 0.00 0.00 62.40 63.19 2qij h SER 106 CO -0.19 0.61 -0.03 0.00 -1.14 0.00 0.00 176.83 176.07 2qij h LEU 108 N -0.35 0.29 0.14 0.00 3.38 -0.66 0.57 115.31 118.68 2qij h LEU 108 Ca -0.01 0.06 -0.32 0.00 0.09 0.00 0.00 57.88 57.70 2qij h LEU 108 Cb 0.30 0.01 -0.00 0.00 0.09 0.00 0.00 40.66 41.06 2qij h LEU 108 CO 0.02 0.05 -1.66 0.74 0.09 0.00 0.00 178.44 177.67 2qij h THR 109 N 0.25 0.89 0.00 0.22 2.02 -0.19 -3.43 112.91 112.68 2qij h THR 109 Ca 0.59 -2.41 -0.08 0.00 0.77 0.00 0.00 66.41 65.28 2qij h THR 109 Cb 1.77 2.66 -0.02 0.00 -1.74 0.00 0.00 68.15 70.82 2qij h THR 109 CO -0.21 0.79 -1.46 0.49 0.37 0.00 0.00 175.52 175.50 2qij n PHE 110 N -3.73 0.00 0.00 3.16 3.72 0.18 -4.89 117.46 115.90 2qij n PHE 110 Ca -0.27 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.13 2qij n PHE 110 Cb 0.99 -0.30 0.00 0.00 -0.94 0.00 0.00 39.48 39.23 2qij n PHE 110 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 2qij n GLY 111 N 2.33 3.18 0.20 1.37 0.00 0.19 -4.59 105.19 107.88 2qij n GLY 111 Ca -0.08 -1.10 -0.03 0.00 0.00 0.00 0.00 46.02 44.81 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 0.37 -0.18 0.09 1.61 0.63 -1.26 0.16 116.66 118.08 2qij n ARG 112 Ca 0.00 0.77 -0.05 0.00 -0.92 0.00 0.00 57.85 57.64 2qij n ARG 112 Cb 0.00 -1.14 -0.03 0.00 0.45 0.00 0.00 32.46 31.74 2qij n ARG 112 CO 0.00 0.00 0.00 0.93 -2.51 0.00 0.00 177.63 176.05 2qij h GLU 113 N 0.00 -0.29 -0.98 -0.14 4.39 -1.96 0.84 114.58 116.44 2qij h GLU 113 Ca 0.12 0.02 0.16 0.00 0.34 0.00 0.00 59.36 60.01 2qij h GLU 113 Cb 0.25 0.07 -0.17 0.00 -0.10 0.00 0.00 28.75 28.80 2qij h GLU 113 CO -0.49 -0.20 -0.35 1.15 -1.16 0.00 0.00 179.01 177.96 2qij h THR 114 N -0.31 0.01 -0.22 1.13 2.02 -0.54 0.95 112.91 115.95 2qij h THR 114 Ca -0.02 0.00 0.05 0.00 0.77 0.00 0.00 66.41 67.21 2qij h THR 114 Cb 0.26 0.01 -0.05 0.00 -1.74 0.00 0.00 68.15 66.64 2qij h THR 114 CO -0.02 0.00 -0.10 0.58 0.37 0.00 0.00 175.52 176.35 2qij h VAL 115 N -0.01 0.68 0.00 3.16 2.07 0.42 0.75 116.25 123.33 2qij h VAL 115 Ca 0.37 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.89 2qij h VAL 115 Cb 0.63 0.68 0.00 0.00 -1.52 0.00 0.00 31.29 31.08 2qij h VAL 115 CO -0.98 0.00 -0.00 -0.07 0.02 0.00 0.00 177.57 176.54 2qij h LEU 116 N -0.07 -0.00 -0.65 2.57 3.38 0.49 -0.39 115.31 120.64 2qij h LEU 116 Ca 0.12 -0.07 0.14 0.00 0.09 0.00 0.00 57.88 58.15 2qij h LEU 116 Cb 0.24 0.00 -0.10 0.00 0.09 0.00 0.00 40.66 40.89 2qij h LEU 116 CO -0.26 0.07 0.08 -0.33 0.09 0.00 0.00 178.44 178.08 2qij h GLU 117 N -0.07 0.18 -0.07 1.13 5.08 0.16 -0.63 114.58 120.37 2qij h GLU 117 Ca -0.00 -0.01 0.03 0.00 -1.00 0.00 0.00 59.36 58.38 2qij h GLU 117 Cb 0.07 -0.04 -0.06 0.00 0.50 0.00 0.00 28.75 29.22 2qij h GLU 117 CO 0.00 0.12 -0.50 -0.92 -1.00 0.00 0.00 179.01 176.72 2qij h TYR 118 N 0.19 -1.45 -0.65 4.33 3.20 0.16 0.51 116.97 123.26 2qij h TYR 118 Ca 0.35 0.05 0.12 0.00 3.14 0.00 0.00 58.73 62.40 2qij h TYR 118 Cb 0.58 0.64 -0.12 0.00 1.54 0.00 0.00 36.73 39.36 2qij h TYR 118 CO -0.31 -0.54 -0.23 -0.07 -1.64 0.00 0.00 178.16 175.37 2qij h LEU 119 N -0.59 -0.83 0.12 2.82 3.38 0.39 0.56 115.31 121.16 2qij h LEU 119 Ca 0.04 0.21 -0.01 0.00 0.09 0.00 0.00 57.88 58.22 2qij h LEU 119 Cb 0.68 0.48 0.00 0.00 0.09 0.00 0.00 40.66 41.91 2qij h LEU 119 CO -0.39 -0.26 -0.06 0.58 0.09 0.00 0.00 178.44 178.41 2qij h VAL 120 N -0.06 0.95 -0.28 1.22 2.07 -0.30 -1.08 116.25 118.76 2qij h VAL 120 Ca 0.29 -0.26 0.08 0.00 0.82 0.00 0.00 66.70 67.64 2qij h VAL 120 Cb 0.52 1.11 -0.01 0.00 -1.52 0.00 0.00 31.29 31.39 2qij h VAL 120 CO -0.69 0.06 0.42 0.28 0.02 0.00 0.00 177.57 177.66 2qij h SER 121 N -0.29 0.00 0.00 0.57 0.02 0.17 -1.73 113.55 112.29 2qij h SER 121 Ca -0.02 0.00 -0.05 0.00 -0.84 0.00 0.00 61.79 60.88 2qij h SER 121 Cb 0.23 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.76 2qij h SER 121 CO 0.03 0.00 -0.32 0.15 -1.14 0.00 0.00 176.83 175.55 2qij h PHE 122 N 0.00 0.00 0.00 3.45 3.04 0.93 -3.34 116.94 121.02 2qij h PHE 122 Ca 0.13 0.00 0.00 0.00 3.98 0.00 0.00 57.97 62.08 2qij h PHE 122 Cb 0.97 0.00 0.00 0.00 2.56 0.00 0.00 35.95 39.48 2qij h PHE 122 CO 0.00 0.84 0.00 0.41 -2.02 0.00 0.00 178.31 177.54 2qij n GLY 123 N 1.60 -1.34 0.00 2.40 0.00 -0.50 -1.04 105.19 106.33 2qij n GLY 123 Ca -0.13 0.29 0.00 0.00 0.00 0.00 0.00 46.02 46.18 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 -0.50 0.00 0.00 1.61 0.31 -1.19 0.64 118.33 119.21 2qij n VAL 124 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 2qij n VAL 124 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 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 -0.31 0.00 -0.30 3.52 -0.00 -0.20 -0.25 117.44 119.90 2qij n TRP 125 Ca 0.00 0.00 0.07 0.00 -0.00 0.00 0.00 57.50 57.57 2qij n TRP 125 Cb 0.00 -0.45 0.17 0.00 -0.00 0.00 0.00 31.31 31.03 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 0.16 0.00 5.87 1.08 0.10 0.90 117.51 125.62 2qij h ILE 126 Ca 0.00 -0.01 0.00 0.00 -0.39 0.00 0.00 64.86 64.46 2qij h ILE 126 Cb 0.00 0.13 0.00 0.00 -3.07 0.00 0.00 36.82 33.88 2qij h ILE 126 CO 0.00 0.01 0.00 0.54 -0.69 0.00 0.00 178.15 178.01 2qij n ARG 127 N -5.49 0.84 -2.89 2.37 1.74 -0.06 -4.80 116.66 108.36 2qij n ARG 127 Ca 0.16 0.00 -0.41 0.00 -0.77 0.00 0.00 57.85 56.83 2qij n ARG 127 Cb 0.52 -1.30 -0.04 0.00 -1.02 0.00 0.00 32.46 30.62 2qij n ARG 127 CO 0.00 0.00 0.00 0.99 -1.52 0.00 0.00 177.63 177.10 2qij s THR 128 N -2.00 4.97 0.15 0.55 2.01 0.31 -4.98 115.64 116.66 2qij s THR 128 Ca 0.24 1.72 -0.33 0.00 0.31 0.00 0.00 61.69 63.63 2qij s THR 128 Cb 0.11 -4.17 -0.16 0.00 0.01 0.00 0.00 72.50 68.29 2qij s THR 128 CO 0.19 0.21 1.13 -2.65 -0.69 0.00 0.00 174.62 172.80 2qij n PRO 129 N 3.87 0.99 -0.30 4.92 -0.02 -1.26 -4.40 135.00 138.80 2qij n PRO 129 Ca 0.02 0.35 0.13 0.00 -2.02 0.00 0.00 63.50 61.99 2qij n PRO 129 Cb 0.51 -1.83 0.29 0.00 -0.02 0.00 0.00 33.50 32.45 2qij n PRO 129 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 2qij h PRO 130 N 3.25 0.15 -1.06 0.52 0.11 -1.93 0.38 132.00 133.42 2qij h PRO 130 Ca -0.43 -0.01 0.43 0.00 0.11 0.00 0.00 66.00 66.10 2qij h PRO 130 Cb 1.36 -0.03 -0.17 0.00 0.11 0.00 0.00 31.00 32.26 2qij h PRO 130 CO 0.69 0.10 0.60 0.00 -0.21 0.00 0.00 178.00 179.18 2qij h ALA 131 N 1.82 2.28 0.00 -0.75 0.00 -2.04 -2.25 119.26 118.32 2qij h ALA 131 Ca 0.56 0.25 0.00 0.00 0.00 0.00 0.00 54.91 55.71 2qij h ALA 131 Cb 1.13 0.32 0.00 0.00 0.00 0.00 0.00 17.79 19.24 2qij h ALA 131 CO -0.71 -1.05 0.00 0.66 0.00 0.00 0.00 179.25 178.15 2qij n TYR 132 N -5.18 0.00 -2.37 0.00 4.01 0.12 -5.02 117.16 108.73 2qij n TYR 132 Ca 0.38 -0.36 -0.43 0.00 -0.16 0.00 0.00 57.90 57.34 2qij n TYR 132 Cb 1.34 -0.04 -0.02 0.00 -0.31 0.00 0.00 39.34 40.31 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 -0.72 4.01 0.83 -0.72 3.52 -0.58 -4.96 118.95 120.33 2qij s ARG 133 Ca 0.00 1.47 -0.17 0.00 -0.13 0.00 0.00 55.73 56.89 2qij s ARG 133 Cb 0.00 -3.87 -0.15 0.00 -1.56 0.00 0.00 34.95 29.37 2qij s ARG 133 CO 0.00 -1.00 -0.56 -0.35 -0.81 0.00 0.00 175.30 172.58 2qij n PRO 134 N 7.13 0.00 0.22 5.12 -0.04 -1.26 -4.89 135.00 141.28 2qij n PRO 134 Ca 0.15 0.00 -0.15 0.00 -0.04 0.00 0.00 63.50 63.47 2qij n PRO 134 Cb 0.46 -1.02 -0.08 0.00 -0.04 0.00 0.00 33.50 32.82 2qij n PRO 134 CO 0.00 0.00 0.00 -1.00 -0.04 0.00 0.00 175.50 174.46 2qij h PRO 135 N -0.67 -0.52 -6.53 0.54 0.13 -2.00 -3.41 132.00 119.55 2qij h PRO 135 Ca -0.43 0.04 -0.53 0.00 -0.87 0.00 0.00 66.00 64.21 2qij h PRO 135 Cb 1.35 0.12 -0.03 0.00 0.13 0.00 0.00 31.00 32.57 2qij h PRO 135 CO 0.30 -0.24 0.10 0.54 -0.23 0.00 0.00 178.00 178.46 2qij s ASN 136 N -4.86 7.09 0.61 1.44 4.22 -1.26 -5.06 114.94 117.11 2qij s ASN 136 Ca -0.15 1.42 0.01 0.00 -2.14 0.00 0.00 52.86 52.00 2qij s ASN 136 Cb 0.03 -2.42 0.07 0.00 1.28 0.00 0.00 41.25 40.21 2qij s ASN 136 CO 0.57 0.08 0.85 0.00 -2.04 0.00 0.00 177.10 176.55 2qij s ALA 137 N -1.44 3.91 0.62 3.54 0.00 -1.26 -5.04 121.76 122.08 2qij s ALA 137 Ca 0.41 -1.53 -0.16 0.00 0.00 0.00 0.00 51.96 50.68 2qij s ALA 137 Cb -0.18 -2.00 -0.02 0.00 0.00 0.00 0.00 23.12 20.93 2qij s ALA 137 CO 0.21 -0.99 1.09 -1.25 0.00 0.00 0.00 175.76 174.82 2qij s PRO 138 N -4.88 3.05 -0.08 0.00 0.04 -1.26 -5.03 135.00 126.85 2qij s PRO 138 Ca 0.61 1.32 -0.08 0.00 0.04 0.00 0.00 61.00 62.89 2qij s PRO 138 Cb -0.08 -1.99 0.02 0.00 0.04 0.00 0.00 34.50 32.49 2qij s PRO 138 CO 0.40 -1.04 0.22 -1.50 0.04 0.00 0.00 177.00 175.12 2qij s ILE 139 N -2.36 0.00 0.53 0.56 2.07 -1.26 -5.03 121.20 115.70 2qij s ILE 139 Ca 0.66 -0.04 -0.21 0.00 -1.41 0.00 0.00 60.65 59.65 2qij s ILE 139 Cb -0.19 -0.32 -0.06 0.00 0.13 0.00 0.00 42.46 42.02 2qij s ILE 139 CO 0.39 -0.02 1.20 -0.76 -1.91 0.00 0.00 174.94 173.83 2qij s LEU 140 N 0.03 3.84 0.00 8.50 1.43 -1.26 -5.02 118.68 126.20 2qij s LEU 140 Ca -0.01 2.37 0.00 0.00 -1.03 0.00 0.00 54.13 55.46 2qij s LEU 140 Cb -0.02 -4.41 0.00 0.00 0.03 0.00 0.00 46.19 41.79 2qij s LEU 140 CO 0.00 -1.25 0.00 -0.24 0.23 0.00 0.00 176.35 175.09 2qij n SER 141 N -1.03 0.00 0.00 2.29 2.88 -1.26 -5.19 113.62 111.31 2qij n SER 141 Ca 0.10 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.64 2qij n SER 141 Cb 0.49 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.95 2qij n SER 141 CO 0.00 0.00 0.00 0.41 -1.23 0.00 0.00 175.04 174.22