#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ifx n LEU 24 N 0.00 -0.02 0.18 0.00 7.94 -1.26 -4.57 117.00 119.26 3ifx n LEU 24 Ca 0.00 0.44 0.13 0.00 -1.11 0.00 0.00 56.01 55.47 3ifx n LEU 24 Cb 0.00 0.32 0.64 0.00 0.53 0.00 0.00 43.42 44.91 3ifx n LEU 24 CO 0.00 -0.78 0.88 1.12 -1.11 0.00 0.00 177.39 177.51 3ifx h HIS 25 N 0.00 0.00 0.00 1.96 2.07 -1.98 1.46 115.15 118.67 3ifx h HIS 25 Ca 0.00 0.00 -0.38 0.00 -2.85 0.00 0.00 60.37 57.14 3ifx h HIS 25 Cb 0.01 0.00 -0.07 0.00 2.57 0.00 0.00 27.41 29.92 3ifx h HIS 25 CO 0.00 0.00 -2.43 1.87 -3.07 0.00 0.00 177.93 174.30 3ifx n TRP 26 N -2.38 0.00 0.02 6.12 -0.00 -1.26 -4.13 117.44 115.82 3ifx n TRP 26 Ca -0.01 0.00 -0.16 0.00 -0.00 0.00 0.00 57.50 57.33 3ifx n TRP 26 Cb 0.09 -1.00 -0.14 0.00 -0.00 0.00 0.00 31.31 30.26 3ifx n TRP 26 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 177.69 177.69 3ifx h ARG 27 N 0.00 0.19 -0.91 5.87 2.47 -1.66 -2.98 114.38 117.36 3ifx h ARG 27 Ca -0.56 -0.33 -0.01 0.00 -1.26 0.00 0.00 59.98 57.82 3ifx h ARG 27 Cb 2.08 0.12 -0.04 0.00 -1.65 0.00 0.00 29.97 30.48 3ifx h ARG 27 CO -0.03 0.99 0.53 0.00 0.56 0.00 0.00 179.97 182.02 3ifx h ALA 28 N 0.49 1.17 0.12 0.04 0.00 0.18 0.06 119.26 121.31 3ifx h ALA 28 Ca -0.31 -0.11 -0.23 0.00 0.00 0.00 0.00 54.91 54.26 3ifx h ALA 28 Cb 2.02 -0.37 0.02 0.00 0.00 0.00 0.00 17.79 19.47 3ifx h ALA 28 CO 0.12 0.64 -0.97 0.00 0.00 0.00 0.00 179.25 179.04 3ifx h ALA 29 N 1.29 -0.04 -0.86 0.00 0.00 -1.72 -0.70 119.26 117.23 3ifx h ALA 29 Ca 0.33 -0.71 0.22 0.00 0.00 0.00 0.00 54.91 54.75 3ifx h ALA 29 Cb -0.02 0.10 -0.15 0.00 0.00 0.00 0.00 17.79 17.72 3ifx h ALA 29 CO -0.06 0.49 0.09 0.78 0.00 0.00 0.00 179.25 180.56 3ifx h GLY 30 N -0.07 1.13 1.06 0.00 0.00 -1.42 -2.57 103.07 101.20 3ifx h GLY 30 Ca -0.15 0.07 -0.19 0.00 0.00 0.00 0.00 47.33 47.06 3ifx h GLY 30 CO 0.18 -0.38 -0.63 0.00 0.00 0.00 0.00 176.54 175.72 3ifx h ALA 31 N 1.81 0.29 0.00 3.60 0.00 -0.83 -3.22 119.26 120.92 3ifx h ALA 31 Ca 0.51 -0.55 -0.04 0.00 0.00 0.00 0.00 54.91 54.83 3ifx h ALA 31 Cb 0.99 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.75 3ifx h ALA 31 CO -0.73 0.57 -0.18 0.00 0.00 0.00 0.00 179.25 178.91 3ifx h ALA 32 N 0.55 1.27 -0.07 0.00 0.00 -0.90 -2.16 119.26 117.95 3ifx h ALA 32 Ca -0.03 -0.16 -0.02 0.00 0.00 0.00 0.00 54.91 54.69 3ifx h ALA 32 Cb 1.26 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 19.02 3ifx h ALA 32 CO 0.13 0.23 -0.02 1.79 0.00 0.00 0.00 179.25 181.38 3ifx h THR 33 N 0.00 1.30 -0.88 0.00 1.35 -1.49 -0.40 112.91 112.80 3ifx h THR 33 Ca -0.00 -0.95 -0.02 0.00 -0.55 0.00 0.00 66.41 64.89 3ifx h THR 33 Cb 0.46 1.79 -0.04 0.00 -1.73 0.00 0.00 68.15 68.63 3ifx h THR 33 CO 0.02 0.26 0.46 0.58 -0.25 0.00 0.00 175.52 176.60 3ifx h VAL 34 N -0.20 1.26 -0.29 6.82 2.07 -1.53 -0.81 116.25 123.56 3ifx h VAL 34 Ca 0.02 -0.67 -0.10 0.00 0.82 0.00 0.00 66.70 66.77 3ifx h VAL 34 Cb 0.43 0.09 -0.01 0.00 -1.52 0.00 0.00 31.29 30.28 3ifx h VAL 34 CO 0.01 0.30 -0.25 0.25 0.02 0.00 0.00 177.57 177.90 3ifx h LEU 35 N 1.23 0.58 -0.37 2.57 7.12 -1.38 -2.86 115.31 122.21 3ifx h LEU 35 Ca 0.31 -0.20 -0.05 0.00 0.13 0.00 0.00 57.88 58.06 3ifx h LEU 35 Cb 0.06 -0.16 -0.01 0.00 -0.53 0.00 0.00 40.66 40.01 3ifx h LEU 35 CO -0.05 0.82 0.04 0.25 -0.13 0.00 0.00 178.44 179.37 3ifx h LEU 36 N 0.50 0.60 -0.98 2.25 5.85 -0.43 -1.73 115.31 121.38 3ifx h LEU 36 Ca 0.07 -0.28 0.11 0.00 0.84 0.00 0.00 57.88 58.62 3ifx h LEU 36 Cb 0.70 -0.16 -0.08 0.00 0.37 0.00 0.00 40.66 41.48 3ifx h LEU 36 CO 0.05 0.73 0.61 0.58 -0.34 0.00 0.00 178.44 180.07 3ifx h VAL 37 N 0.45 0.93 -0.19 1.05 2.07 -1.03 0.10 116.25 119.63 3ifx h VAL 37 Ca 0.11 -0.34 -0.12 0.00 0.82 0.00 0.00 66.70 67.17 3ifx h VAL 37 Cb 0.40 -0.14 -0.01 0.00 -1.52 0.00 0.00 31.29 30.02 3ifx h VAL 37 CO 0.01 0.18 -0.40 -0.29 0.02 0.00 0.00 177.57 177.09 3ifx h ILE 38 N 0.99 1.30 0.69 4.57 2.10 -1.28 -3.25 117.51 122.62 3ifx h ILE 38 Ca 0.48 -1.55 -0.03 0.00 1.08 0.00 0.00 64.86 64.84 3ifx h ILE 38 Cb 0.44 1.59 -0.00 0.00 -1.09 0.00 0.00 36.82 37.76 3ifx h ILE 38 CO -0.25 0.48 -0.42 0.58 -1.08 0.00 0.00 178.15 177.45 3ifx h VAL 39 N 0.37 0.14 -0.92 2.19 2.07 -0.07 -2.70 116.25 117.34 3ifx h VAL 39 Ca 0.03 0.00 0.25 0.00 0.82 0.00 0.00 66.70 67.80 3ifx h VAL 39 Cb 0.87 0.14 -0.16 0.00 -1.52 0.00 0.00 31.29 30.62 3ifx h VAL 39 CO 0.07 0.00 0.09 -0.07 0.02 0.00 0.00 177.57 177.68 3ifx h LEU 40 N -1.05 -0.32 -0.41 2.57 4.07 -1.42 0.44 115.31 119.20 3ifx h LEU 40 Ca -0.09 0.24 0.03 0.00 0.08 0.00 0.00 57.88 58.15 3ifx h LEU 40 Cb 0.84 0.40 -0.03 0.00 1.08 0.00 0.00 40.66 42.95 3ifx h LEU 40 CO 0.09 -0.28 0.21 -0.07 -1.08 0.00 0.00 178.44 177.31 3ifx h LEU 41 N 0.07 0.31 0.07 1.67 3.38 -1.56 -1.52 115.31 117.74 3ifx h LEU 41 Ca 0.56 0.02 0.01 0.00 0.09 0.00 0.00 57.88 58.55 3ifx h LEU 41 Cb 1.14 -0.04 -0.03 0.00 0.09 0.00 0.00 40.66 41.82 3ifx h LEU 41 CO -0.80 0.23 -0.29 0.00 0.09 0.00 0.00 178.44 177.66 3ifx h ALA 42 N 1.21 -0.80 -0.63 1.53 0.00 0.19 -1.63 119.26 119.13 3ifx h ALA 42 Ca 0.17 -0.06 0.16 0.00 0.00 0.00 0.00 54.91 55.18 3ifx h ALA 42 Cb 0.07 0.69 -0.03 0.00 0.00 0.00 0.00 17.79 18.52 3ifx h ALA 42 CO -0.12 -0.87 0.44 0.78 0.00 0.00 0.00 179.25 179.48 3ifx h GLY 43 N -0.41 0.23 1.01 0.00 0.00 -1.42 0.13 103.07 102.60 3ifx h GLY 43 Ca -0.00 -0.06 0.00 0.00 0.00 0.00 0.00 47.33 47.27 3ifx h GLY 43 CO -0.15 0.02 0.45 1.76 0.00 0.00 0.00 176.54 178.61 3ifx h SER 44 N 0.13 0.79 0.40 0.19 0.02 -0.29 5.40 113.55 120.20 3ifx h SER 44 Ca 0.30 -0.03 0.00 0.00 -0.84 0.00 0.00 61.79 61.22 3ifx h SER 44 Cb 1.01 -0.20 0.00 0.00 0.14 0.00 0.00 62.40 63.35 3ifx h SER 44 CO -0.04 0.58 -1.46 -1.22 -1.14 0.00 0.00 176.83 173.55 3ifx n TYR 45 N -4.60 0.37 -0.03 3.45 4.01 -1.01 -3.85 117.16 115.50 3ifx n TYR 45 Ca 0.06 0.11 -0.17 0.00 -0.16 0.00 0.00 57.90 57.74 3ifx n TYR 45 Cb 0.02 -0.62 -0.07 0.00 -0.31 0.00 0.00 39.34 38.36 3ifx n TYR 45 CO 0.00 0.00 0.00 1.25 -0.46 0.00 0.00 176.86 177.65 3ifx h LEU 46 N 0.00 0.84 -0.35 7.72 6.46 -0.49 -3.34 115.31 126.16 3ifx h LEU 46 Ca 0.00 -0.62 0.00 0.00 -0.12 0.00 0.00 57.88 57.14 3ifx h LEU 46 Cb 0.93 -0.25 0.00 0.00 -0.73 0.00 0.00 40.66 40.61 3ifx h LEU 46 CO 0.00 1.33 0.00 0.00 -0.62 0.00 0.00 178.44 179.15 3ifx n ALA 47 N -2.58 1.53 0.00 1.25 0.00 1.76 -3.38 120.51 119.08 3ifx n ALA 47 Ca -0.07 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.37 3ifx n ALA 47 Cb 0.69 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 19.14 3ifx n ALA 47 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.50 178.97 3ifx n LEU 49 N -0.18 0.00 -0.00 0.00 -0.00 -1.25 -1.66 117.00 113.90 3ifx n LEU 49 Ca 0.00 0.00 -0.16 0.00 -0.00 0.00 0.00 56.01 55.85 3ifx n LEU 49 Cb 0.02 0.00 -0.05 0.00 -0.00 0.00 0.00 43.42 43.38 3ifx n LEU 49 CO 0.00 0.00 0.27 0.00 -0.00 0.00 0.00 177.39 177.66 3ifx h ALA 50 N 0.00 0.36 -1.22 1.47 0.00 -1.86 -3.35 119.26 114.65 3ifx h ALA 50 Ca 0.00 -0.61 -0.59 0.00 0.00 0.00 0.00 54.91 53.71 3ifx h ALA 50 Cb 0.00 -0.02 -0.41 0.00 0.00 0.00 0.00 17.79 17.36 3ifx h ALA 50 CO 0.00 0.70 -0.60 -1.91 0.00 0.00 0.00 179.25 177.44 3ifx n GLU 51 N -3.91 3.43 -3.61 0.00 2.13 -0.67 -4.77 120.64 113.24 3ifx n GLU 51 Ca -0.07 -4.30 -0.27 0.00 0.66 0.00 0.00 57.16 53.18 3ifx n GLU 51 Cb 0.75 -2.26 -0.10 0.00 0.27 0.00 0.00 31.44 30.09 3ifx n GLU 51 CO 0.00 0.00 0.00 -2.13 -0.41 0.00 0.00 177.13 174.59 3ifx n ARG 52 N -0.57 1.33 0.00 5.31 3.00 -1.26 -3.70 116.66 120.76 3ifx n ARG 52 Ca 0.42 -4.00 0.00 0.00 -0.00 0.00 0.00 57.85 54.27 3ifx n ARG 52 Cb 0.74 -2.00 0.00 0.00 0.00 0.00 0.00 32.46 31.20 3ifx n ARG 52 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 3ifx n GLY 53 N 2.01 0.00 2.51 5.14 0.00 -1.26 -4.92 105.19 108.67 3ifx n GLY 53 Ca 0.25 0.00 -0.00 0.00 0.00 0.00 0.00 46.02 46.26 3ifx n GLY 53 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ifx n ALA 54 N 0.00 -2.01 0.00 4.61 0.00 -1.26 -4.96 120.51 116.88 3ifx n ALA 54 Ca 0.00 -0.59 0.00 0.00 0.00 0.00 0.00 53.44 52.85 3ifx n ALA 54 Cb 0.00 0.23 0.00 0.00 0.00 0.00 0.00 19.45 19.68 3ifx n ALA 54 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 3ifx n PRO 55 N -0.53 0.00 -1.65 0.00 -0.02 -1.26 -4.72 135.00 126.83 3ifx n PRO 55 Ca 0.01 0.00 -0.38 0.00 -2.02 0.00 0.00 63.50 61.10 3ifx n PRO 55 Cb 0.37 -1.03 0.05 0.00 -0.02 0.00 0.00 33.50 32.87 3ifx n PRO 55 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3ifx n GLY 56 N -0.33 -0.04 0.00 -1.23 0.00 -1.26 -5.02 105.19 97.31 3ifx n GLY 56 Ca 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.94 3ifx n GLY 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ifx n ALA 57 N -1.48 0.00 -1.39 4.61 0.00 -1.26 -4.77 120.51 116.22 3ifx n ALA 57 Ca 0.13 0.00 -0.29 0.00 0.00 0.00 0.00 53.44 53.27 3ifx n ALA 57 Cb 0.46 0.00 0.10 0.00 0.00 0.00 0.00 19.45 20.01 3ifx n ALA 57 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 3ifx n GLN 58 N 0.00 2.63 -0.05 0.00 7.27 -1.26 -4.45 117.38 121.52 3ifx n GLN 58 Ca 0.00 -3.31 0.12 0.00 0.07 0.00 0.00 57.00 53.88 3ifx n GLN 58 Cb 0.00 -2.23 0.33 0.00 2.41 0.00 0.00 30.24 30.75 3ifx n GLN 58 CO 0.00 0.00 0.00 -0.11 0.07 0.00 0.00 177.06 177.02 3ifx n LEU 59 N -0.96 2.25 0.02 1.69 7.94 -1.26 -4.13 117.00 122.55 3ifx n LEU 59 Ca 0.58 -0.85 -0.14 0.00 -1.11 0.00 0.00 56.01 54.50 3ifx n LEU 59 Cb 0.95 -0.07 -0.03 0.00 0.53 0.00 0.00 43.42 44.80 3ifx n LEU 59 CO 0.67 0.42 0.28 0.16 -1.11 0.00 0.00 177.39 177.82 3ifx h ILE 60 N 3.26 1.33 -3.45 1.96 -2.65 -1.78 -3.42 117.51 112.76 3ifx h ILE 60 Ca 0.00 -2.11 -0.53 0.00 1.03 0.00 0.00 64.86 63.25 3ifx h ILE 60 Cb 0.70 2.11 -0.01 0.00 -2.05 0.00 0.00 36.82 37.57 3ifx h ILE 60 CO 0.00 0.65 0.42 -0.89 0.03 0.00 0.00 178.15 178.36 3ifx s THR 61 N -3.61 4.38 0.08 0.16 2.01 -1.26 -4.89 115.64 112.51 3ifx s THR 61 Ca -0.08 1.86 -0.35 0.00 0.31 0.00 0.00 61.69 63.43 3ifx s THR 61 Cb 0.09 -4.19 -0.17 0.00 0.01 0.00 0.00 72.50 68.24 3ifx s THR 61 CO 0.87 0.23 1.59 0.10 -0.69 0.00 0.00 174.62 176.72 3ifx h TYR 62 N 6.04 -1.15 0.00 4.92 -0.00 -1.91 -2.94 116.97 121.92 3ifx h TYR 62 Ca -0.42 -0.01 -0.00 0.00 -0.00 0.00 0.00 58.73 58.30 3ifx h TYR 62 Cb 1.21 0.42 -0.00 0.00 -0.00 0.00 0.00 36.73 38.36 3ifx h TYR 62 CO 0.66 -0.63 -0.01 -1.00 -0.00 0.00 0.00 178.16 177.17 3ifx h PRO 63 N -1.01 0.00 0.42 0.10 0.13 -1.95 -1.03 132.00 128.65 3ifx h PRO 63 Ca -0.08 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 65.03 3ifx h PRO 63 Cb 0.83 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.97 3ifx h PRO 63 CO 0.05 0.01 -0.20 0.00 -0.23 0.00 0.00 178.00 177.63 3ifx h ARG 64 N 0.00 -0.54 -1.18 0.86 -0.00 -1.84 -3.26 114.38 108.42 3ifx h ARG 64 Ca -0.00 0.04 0.34 0.00 -0.50 0.00 0.00 59.98 59.85 3ifx h ARG 64 Cb 0.08 0.12 -0.08 0.00 0.00 0.00 0.00 29.97 30.09 3ifx h ARG 64 CO 0.00 -0.24 0.79 0.00 0.00 0.00 0.00 179.97 180.53 3ifx h ALA 65 N -0.68 2.68 -0.10 0.04 0.00 -1.02 0.39 119.26 120.57 3ifx h ALA 65 Ca -0.06 0.03 0.04 0.00 0.00 0.00 0.00 54.91 54.93 3ifx h ALA 65 Cb 0.55 0.09 -0.05 0.00 0.00 0.00 0.00 17.79 18.38 3ifx h ALA 65 CO 0.09 -1.12 -0.19 -0.07 0.00 0.00 0.00 179.25 177.97 3ifx h LEU 66 N 0.19 -0.58 -1.37 0.00 3.38 -1.57 0.60 115.31 115.96 3ifx h LEU 66 Ca 0.64 0.10 -0.03 0.00 0.09 0.00 0.00 57.88 58.68 3ifx h LEU 66 Cb 2.05 0.26 -0.00 0.00 0.09 0.00 0.00 40.66 43.05 3ifx h LEU 66 CO -0.21 -0.24 -0.16 -0.25 0.09 0.00 0.00 178.44 177.66 3ifx h TRP 67 N -0.26 0.00 0.32 1.13 2.91 -0.39 -2.38 115.95 117.28 3ifx h TRP 67 Ca 0.09 0.00 -0.02 0.00 1.13 0.00 0.00 58.89 60.09 3ifx h TRP 67 Cb 0.38 0.00 0.00 0.00 -0.51 0.00 0.00 29.16 29.04 3ifx h TRP 67 CO -0.29 0.16 -0.15 2.35 -1.03 0.00 0.00 178.44 179.48 3ifx h TRP 68 N 0.00 -0.40 -1.08 2.65 7.01 0.88 -3.11 115.95 121.90 3ifx h TRP 68 Ca -0.00 -0.01 0.32 0.00 2.11 0.00 0.00 58.89 61.30 3ifx h TRP 68 Cb 0.61 0.13 -0.12 0.00 -2.10 0.00 0.00 29.16 27.68 3ifx h TRP 68 CO 0.00 -0.25 0.67 1.03 -2.79 0.00 0.00 178.44 177.10 3ifx h SER 69 N -0.75 0.46 -0.16 2.65 0.87 0.12 -0.38 113.55 116.36 3ifx h SER 69 Ca -0.04 0.13 -0.13 0.00 -1.23 0.00 0.00 61.79 60.52 3ifx h SER 69 Cb 0.33 0.08 0.00 0.00 -0.44 0.00 0.00 62.40 62.37 3ifx h SER 69 CO 0.07 -0.03 -0.40 0.58 -0.53 0.00 0.00 176.83 176.52 3ifx h VAL 70 N 0.33 1.35 0.00 2.23 2.07 -1.49 1.87 116.25 122.62 3ifx h VAL 70 Ca 0.69 -1.66 -0.11 0.00 0.82 0.00 0.00 66.70 66.44 3ifx h VAL 70 Cb 1.74 1.99 -0.02 0.00 -1.52 0.00 0.00 31.29 33.49 3ifx h VAL 70 CO -0.44 0.51 -0.51 -0.33 0.02 0.00 0.00 177.57 176.81 3ifx h GLU 71 N 0.19 0.00 0.11 1.57 3.07 -1.42 -3.15 114.58 114.95 3ifx h GLU 71 Ca -0.00 0.00 -0.01 0.00 -0.50 0.00 0.00 59.36 58.85 3ifx h GLU 71 Cb 1.01 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.92 3ifx h GLU 71 CO 0.09 0.51 -0.05 1.15 -1.40 0.00 0.00 179.01 179.30 3ifx h THR 72 N 0.00 1.03 0.00 1.13 2.02 -0.14 -1.82 112.91 115.13 3ifx h THR 72 Ca -0.01 -1.27 0.00 0.00 0.77 0.00 0.00 66.41 65.90 3ifx h THR 72 Cb 0.93 1.74 0.00 0.00 -1.74 0.00 0.00 68.15 69.08 3ifx h THR 72 CO 0.07 0.27 0.00 0.00 0.37 0.00 0.00 175.52 176.23 3ifx h ALA 73 N -0.15 1.00 0.00 6.16 0.00 0.28 -1.95 119.26 124.59 3ifx h ALA 73 Ca -0.02 0.00 -0.15 0.00 0.00 0.00 0.00 54.91 54.75 3ifx h ALA 73 Cb 0.56 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.33 3ifx h ALA 73 CO 0.03 0.00 -0.88 1.79 0.00 0.00 0.00 179.25 180.18 3ifx h THR 74 N 0.00 0.90 0.00 0.00 1.35 -1.52 -3.33 112.91 110.31 3ifx h THR 74 Ca 0.00 -2.37 0.00 0.00 -0.55 0.00 0.00 66.41 63.49 3ifx h THR 74 Cb 0.25 2.38 0.00 0.00 -1.73 0.00 0.00 68.15 69.05 3ifx h THR 74 CO 0.00 0.51 0.00 0.35 -0.25 0.00 0.00 175.52 176.13 3ifx n THR 75 N -3.14 0.00 0.00 6.82 -2.24 -0.73 -4.94 114.28 110.04 3ifx n THR 75 Ca -0.02 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.76 3ifx n THR 75 Cb 0.81 -0.13 0.00 0.00 -2.10 0.00 0.00 70.33 68.91 3ifx n THR 75 CO 0.00 0.00 0.00 1.33 -0.57 0.00 0.00 175.07 175.83 3ifx n VAL 76 N -2.28 0.00 -1.75 2.28 0.24 -0.70 -5.04 118.33 111.09 3ifx n VAL 76 Ca 0.00 0.41 -0.01 0.00 -2.04 0.00 0.00 64.34 62.70 3ifx n VAL 76 Cb 0.00 -0.97 0.01 0.00 -1.47 0.00 0.00 33.84 31.41 3ifx n VAL 76 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3ifx n GLY 77 N 1.73 0.66 0.30 7.63 0.00 -1.24 -4.98 105.19 109.30 3ifx n GLY 77 Ca 0.00 -0.25 -0.10 0.00 0.00 0.00 0.00 46.02 45.67 3ifx n GLY 77 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 173.32 172.35 3ifx h TYR 78 N -0.11 -0.76 0.00 1.61 0.05 -1.93 -3.47 116.97 112.36 3ifx h TYR 78 Ca -0.05 0.04 0.00 0.00 0.05 0.00 0.00 58.73 58.77 3ifx h TYR 78 Cb 1.03 0.36 0.00 0.00 1.01 0.00 0.00 36.73 39.13 3ifx h TYR 78 CO 0.03 -0.36 0.00 0.41 -1.05 0.00 0.00 178.16 177.19 3ifx n GLY 79 N -1.39 1.89 0.34 3.88 0.00 -1.26 -4.97 105.19 103.67 3ifx n GLY 79 Ca -0.02 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.14 3ifx n GLY 79 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 3ifx h ASP 80 N 0.00 0.12 -5.52 1.61 2.03 -2.05 -3.41 116.42 109.19 3ifx h ASP 80 Ca 0.00 0.00 -0.22 0.00 -0.73 0.00 0.00 57.03 56.08 3ifx h ASP 80 Cb 0.00 -0.02 -0.12 0.00 -0.83 0.00 0.00 39.33 38.35 3ifx h ASP 80 CO 0.00 0.08 -0.41 -1.48 -1.03 0.00 0.00 179.24 176.40 3ifx s LEU 81 N -9.03 0.98 0.00 0.15 0.05 -1.26 -4.92 118.68 104.65 3ifx s LEU 81 Ca -0.06 -1.33 0.00 0.00 0.05 0.00 0.00 54.13 52.80 3ifx s LEU 81 Cb 0.19 0.93 0.00 0.00 -2.05 0.00 0.00 46.19 45.26 3ifx s LEU 81 CO 0.72 -1.02 0.00 -1.22 -0.55 0.00 0.00 176.35 174.28 3ifx n TYR 82 N -0.39 0.00 -0.84 3.48 4.01 -1.26 -4.97 117.16 117.19 3ifx n TYR 82 Ca 0.02 0.00 -0.29 0.00 -0.16 0.00 0.00 57.90 57.46 3ifx n TYR 82 Cb 0.64 0.00 0.20 0.00 -0.31 0.00 0.00 39.34 39.87 3ifx n TYR 82 CO 0.00 0.00 0.00 -1.25 -0.46 0.00 0.00 176.86 175.15 3ifx s PRO 83 N 0.00 0.12 0.00 -0.72 0.04 -1.26 -4.64 135.00 128.55 3ifx s PRO 83 Ca 0.00 0.88 0.00 0.00 0.04 0.00 0.00 61.00 61.92 3ifx s PRO 83 Cb 0.00 -1.67 0.00 0.00 0.04 0.00 0.00 34.50 32.87 3ifx s PRO 83 CO 0.00 -3.03 0.00 1.33 0.04 0.00 0.00 177.00 175.34 3ifx n VAL 84 N -4.44 0.00 -2.16 -0.36 0.24 -1.26 -4.87 118.33 105.48 3ifx n VAL 84 Ca 0.06 0.00 -0.42 0.00 -2.04 0.00 0.00 64.34 61.93 3ifx n VAL 84 Cb 0.55 1.16 -0.03 0.00 -1.47 0.00 0.00 33.84 34.05 3ifx n VAL 84 CO 0.00 0.00 0.00 -0.89 -2.14 0.00 0.00 176.83 173.80 3ifx s THR 85 N 0.00 3.52 0.38 3.34 2.01 -1.26 -4.86 115.64 118.77 3ifx s THR 85 Ca 0.00 0.96 0.22 0.00 0.31 0.00 0.00 61.69 63.19 3ifx s THR 85 Cb 0.00 -3.62 0.38 0.00 0.01 0.00 0.00 72.50 69.27 3ifx s THR 85 CO 0.00 0.01 1.60 0.25 -0.69 0.00 0.00 174.62 175.79 3ifx h LEU 86 N 8.08 0.33 0.00 4.42 5.85 -1.97 0.54 115.31 132.55 3ifx h LEU 86 Ca -0.39 0.23 -0.00 0.00 0.84 0.00 0.00 57.88 58.55 3ifx h LEU 86 Cb 1.19 0.22 0.00 0.00 0.37 0.00 0.00 40.66 42.44 3ifx h LEU 86 CO 0.90 -0.35 -0.00 -0.50 -0.34 0.00 0.00 178.44 178.15 3ifx h TRP 87 N 0.06 -0.00 -0.88 1.25 -0.00 -1.93 -0.35 115.95 114.10 3ifx h TRP 87 Ca 0.83 -0.00 0.18 0.00 -0.00 0.00 0.00 58.89 59.90 3ifx h TRP 87 Cb 2.27 0.00 -0.07 0.00 -0.00 0.00 0.00 29.16 31.36 3ifx h TRP 87 CO -0.01 0.92 0.57 0.78 -0.00 0.00 0.00 178.44 180.71 3ifx h GLY 88 N -0.98 0.98 0.70 1.49 0.00 -1.51 -0.49 103.07 103.25 3ifx h GLY 88 Ca -0.00 -0.22 -0.03 0.00 0.00 0.00 0.00 47.33 47.08 3ifx h GLY 88 CO 0.00 0.03 -0.28 0.07 0.00 0.00 0.00 176.54 176.35 3ifx h ARG 89 N 0.50 -0.77 -0.72 4.80 -0.00 -0.93 -2.09 114.38 115.16 3ifx h ARG 89 Ca 0.45 0.05 0.16 0.00 -0.00 0.00 0.00 59.98 60.64 3ifx h ARG 89 Cb 0.98 0.17 -0.12 0.00 -0.00 0.00 0.00 29.97 31.01 3ifx h ARG 89 CO -0.19 -0.46 0.10 1.37 -0.00 0.00 0.00 179.97 180.79 3ifx h LEU 90 N -1.11 -0.14 -0.53 0.08 -0.00 -0.56 0.35 115.31 113.41 3ifx h LEU 90 Ca -0.08 0.16 0.10 0.00 -0.00 0.00 0.00 57.88 58.06 3ifx h LEU 90 Cb 0.66 0.25 -0.09 0.00 -0.00 0.00 0.00 40.66 41.48 3ifx h LEU 90 CO 0.13 -0.10 -0.00 0.58 -0.00 0.00 0.00 178.44 179.06 3ifx h VAL 91 N 0.19 0.58 0.30 0.15 2.07 -1.11 -2.37 116.25 116.06 3ifx h VAL 91 Ca 0.40 -0.04 0.00 0.00 0.82 0.00 0.00 66.70 67.89 3ifx h VAL 91 Cb 0.70 0.46 -0.03 0.00 -1.52 0.00 0.00 31.29 30.89 3ifx h VAL 91 CO -0.56 0.02 -0.44 0.00 0.02 0.00 0.00 177.57 176.61 3ifx h ALA 92 N 1.47 -0.89 -1.49 1.67 0.00 0.40 0.37 119.26 120.80 3ifx h ALA 92 Ca 0.27 -0.12 0.46 0.00 0.00 0.00 0.00 54.91 55.51 3ifx h ALA 92 Cb 0.41 0.68 -0.10 0.00 0.00 0.00 0.00 17.79 18.78 3ifx h ALA 92 CO -0.44 -1.05 1.02 -0.39 0.00 0.00 0.00 179.25 178.38 3ifx h VAL 93 N -0.79 0.14 -0.36 0.00 -1.51 -0.87 3.38 116.25 116.24 3ifx h VAL 93 Ca -0.02 -0.02 -0.14 0.00 -1.23 0.00 0.00 66.70 65.30 3ifx h VAL 93 Cb 0.75 0.08 -0.01 0.00 -2.13 0.00 0.00 31.29 29.97 3ifx h VAL 93 CO -0.15 0.01 -0.32 0.58 -1.23 0.00 0.00 177.57 176.46 3ifx h VAL 94 N 0.06 1.28 -0.04 7.19 2.07 -0.71 -3.18 116.25 122.91 3ifx h VAL 94 Ca 0.81 -1.48 -0.04 0.00 0.82 0.00 0.00 66.70 66.81 3ifx h VAL 94 Cb 2.85 1.35 0.00 0.00 -1.52 0.00 0.00 31.29 33.97 3ifx h VAL 94 CO -0.23 0.49 -0.14 1.62 0.02 0.00 0.00 177.57 179.32 3ifx h VAL 95 N 0.67 1.45 0.01 2.57 3.04 0.76 -2.87 116.25 121.89 3ifx h VAL 95 Ca 0.07 -1.56 0.03 0.00 -1.01 0.00 0.00 66.70 64.23 3ifx h VAL 95 Cb 0.86 2.36 -0.05 0.00 -2.01 0.00 0.00 31.29 32.45 3ifx h VAL 95 CO 0.08 0.43 -0.42 0.24 -1.01 0.00 0.00 177.57 176.89 3ifx h MET 96 N -0.37 -0.56 -1.13 4.17 2.86 -1.44 -2.01 114.93 116.46 3ifx h MET 96 Ca -0.01 0.04 0.36 0.00 -2.06 0.00 0.00 59.70 58.03 3ifx h MET 96 Cb 0.77 0.13 -0.13 0.00 0.06 0.00 0.00 31.60 32.43 3ifx h MET 96 CO 0.03 -0.38 0.70 -0.39 1.06 0.00 0.00 176.91 177.93 3ifx h VAL 97 N -0.58 0.27 0.92 -2.22 -1.51 -1.53 0.37 116.25 111.96 3ifx h VAL 97 Ca 0.04 -0.08 -0.04 0.00 -1.23 0.00 0.00 66.70 65.39 3ifx h VAL 97 Cb 0.66 0.01 0.01 0.00 -2.13 0.00 0.00 31.29 29.83 3ifx h VAL 97 CO -0.31 0.04 -0.48 0.00 -1.23 0.00 0.00 177.57 175.60 3ifx h ALA 98 N 1.71 -1.30 -0.37 5.19 0.00 -1.14 -1.33 119.26 122.02 3ifx h ALA 98 Ca 0.74 -0.28 0.05 0.00 0.00 0.00 0.00 54.91 55.43 3ifx h ALA 98 Cb 2.00 0.54 -0.08 0.00 0.00 0.00 0.00 17.79 20.24 3ifx h ALA 98 CO -0.47 -1.23 -0.52 0.78 0.00 0.00 0.00 179.25 177.81 3ifx h GLY 99 N -1.28 -0.87 0.95 0.00 0.00 -0.03 0.40 103.07 102.24 3ifx h GLY 99 Ca -0.13 0.66 -0.01 0.00 0.00 0.00 0.00 47.33 47.85 3ifx h GLY 99 CO 0.19 -0.15 -0.16 0.16 0.00 0.00 0.00 176.54 176.58 3ifx h ILE 100 N -0.40 0.67 0.09 2.60 -0.00 -1.43 -0.84 117.51 118.20 3ifx h ILE 100 Ca 0.09 0.00 0.01 0.00 -0.00 0.00 0.00 64.86 64.96 3ifx h ILE 100 Cb 0.61 0.67 -0.04 0.00 -0.00 0.00 0.00 36.82 38.05 3ifx h ILE 100 CO -0.57 0.00 -0.47 0.74 -0.00 0.00 0.00 178.15 177.85 3ifx h THR 101 N -0.42 0.00 -0.99 0.16 2.02 -1.11 0.43 112.91 113.00 3ifx h THR 101 Ca -0.03 0.00 0.36 0.00 0.77 0.00 0.00 66.41 67.51 3ifx h THR 101 Cb 0.34 0.00 -0.17 0.00 -1.74 0.00 0.00 68.15 66.58 3ifx h THR 101 CO 0.04 0.00 0.43 0.77 0.37 0.00 0.00 175.52 177.14 3ifx h SER 102 N -0.65 0.20 0.01 4.18 4.64 -0.13 -1.87 113.55 119.93 3ifx h SER 102 Ca -0.00 0.24 -0.01 0.00 -0.47 0.00 0.00 61.79 61.55 3ifx h SER 102 Cb 0.66 0.28 0.00 0.00 -0.31 0.00 0.00 62.40 63.03 3ifx h SER 102 CO -0.26 -0.34 -0.06 -0.26 -0.87 0.00 0.00 176.83 175.05 3ifx h PHE 103 N 0.09 0.04 -1.48 4.77 0.04 0.08 -3.26 116.94 117.22 3ifx h PHE 103 Ca 0.76 -0.03 0.43 0.00 2.80 0.00 0.00 57.97 61.93 3ifx h PHE 103 Cb 1.86 -0.00 -0.06 0.00 2.20 0.00 0.00 35.95 39.94 3ifx h PHE 103 CO -0.12 0.94 1.10 0.78 -0.60 0.00 0.00 178.31 180.42 3ifx h GLY 104 N -0.86 0.00 0.21 -1.45 0.00 0.62 0.39 103.07 101.98 3ifx h GLY 104 Ca -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.31 3ifx h GLY 104 CO 0.01 0.00 -0.12 1.41 0.00 0.00 0.00 176.54 177.84 3ifx h LEU 105 N 0.00 -0.30 -1.88 3.11 4.07 -1.49 -2.21 115.31 116.60 3ifx h LEU 105 Ca 0.70 0.01 0.37 0.00 0.08 0.00 0.00 57.88 59.04 3ifx h LEU 105 Cb 2.90 0.08 -0.06 0.00 1.08 0.00 0.00 40.66 44.66 3ifx h LEU 105 CO -0.01 -0.19 0.90 0.58 -1.08 0.00 0.00 178.44 178.64 3ifx h VAL 106 N -0.31 0.36 0.02 1.22 2.07 -0.34 0.46 116.25 119.73 3ifx h VAL 106 Ca -0.03 -0.02 -0.00 0.00 0.82 0.00 0.00 66.70 67.47 3ifx h VAL 106 Cb 0.24 0.30 0.00 0.00 -1.52 0.00 0.00 31.29 30.31 3ifx h VAL 106 CO 0.04 0.01 -0.01 0.74 0.02 0.00 0.00 177.57 178.37 3ifx h THR 107 N 0.06 1.29 -0.89 2.57 2.02 -1.34 -1.80 112.91 114.82 3ifx h THR 107 Ca 0.63 -0.96 -0.02 0.00 0.77 0.00 0.00 66.41 66.83 3ifx h THR 107 Cb 2.36 1.93 -0.04 0.00 -1.74 0.00 0.00 68.15 70.66 3ifx h THR 107 CO -0.07 0.25 0.49 0.00 0.37 0.00 0.00 175.52 176.56 3ifx h ALA 108 N 0.52 1.14 -0.55 6.16 0.00 0.50 -0.67 119.26 126.34 3ifx h ALA 108 Ca -0.00 -0.13 -0.10 0.00 0.00 0.00 0.00 54.91 54.68 3ifx h ALA 108 Cb 0.42 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 3ifx h ALA 108 CO 0.00 0.64 -0.04 0.00 0.00 0.00 0.00 179.25 179.85 3ifx h ALA 109 N 1.27 0.75 -0.31 0.00 0.00 -1.20 -1.42 119.26 118.35 3ifx h ALA 109 Ca 0.31 -0.32 -0.10 0.00 0.00 0.00 0.00 54.91 54.80 3ifx h ALA 109 Cb 0.03 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 3ifx h ALA 109 CO -0.05 0.62 -0.23 1.37 0.00 0.00 0.00 179.25 180.96 3ifx h LEU 110 N 0.89 0.60 -0.28 0.00 -0.00 -0.95 -0.37 115.31 115.20 3ifx h LEU 110 Ca 0.15 -0.20 -0.13 0.00 -0.00 0.00 0.00 57.88 57.70 3ifx h LEU 110 Cb 0.60 -0.16 -0.00 0.00 -0.00 0.00 0.00 40.66 41.09 3ifx h LEU 110 CO 0.04 0.82 -0.32 0.00 -0.00 0.00 0.00 178.44 178.98 3ifx h ALA 111 N 1.22 0.41 -0.26 0.17 0.00 -0.95 -2.03 119.26 117.83 3ifx h ALA 111 Ca 0.08 -0.42 -0.09 0.00 0.00 0.00 0.00 54.91 54.48 3ifx h ALA 111 Cb 0.68 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 3ifx h ALA 111 CO 0.05 0.45 -0.18 1.79 0.00 0.00 0.00 179.25 181.36 3ifx h THR 112 N 0.44 1.31 -0.22 0.00 1.35 -1.16 -1.20 112.91 113.43 3ifx h THR 112 Ca 0.04 -1.30 -0.03 0.00 -0.55 0.00 0.00 66.41 64.57 3ifx h THR 112 Cb 0.89 1.59 -0.01 0.00 -1.73 0.00 0.00 68.15 68.89 3ifx h THR 112 CO 0.08 0.41 0.01 -0.50 -0.25 0.00 0.00 175.52 175.26 3ifx h TRP 113 N 0.30 0.33 0.00 4.73 -0.00 -1.09 0.27 115.95 120.48 3ifx h TRP 113 Ca 0.05 -0.02 0.00 0.00 -0.00 0.00 0.00 58.89 58.92 3ifx h TRP 113 Cb 0.71 -0.10 0.00 0.00 -0.00 0.00 0.00 29.16 29.77 3ifx h TRP 113 CO 0.07 0.33 -0.26 0.27 -0.00 0.00 0.00 178.44 178.86 3ifx h PHE 114 N 0.32 0.00 0.11 0.49 -0.00 -1.25 -3.33 116.94 113.29 3ifx h PHE 114 Ca 0.07 0.00 -0.35 0.00 -0.00 0.00 0.00 57.97 57.70 3ifx h PHE 114 Cb 0.21 0.00 -0.02 0.00 -0.00 0.00 0.00 35.95 36.14 3ifx h PHE 114 CO 0.00 0.00 -1.90 -0.24 -0.00 0.00 0.00 178.31 176.18 3ifx h VAL 115 N 0.00 0.72 0.00 0.88 3.04 -0.22 -3.34 116.25 117.33 3ifx h VAL 115 Ca 0.00 -2.44 0.00 0.00 -1.01 0.00 0.00 66.70 63.25 3ifx h VAL 115 Cb 0.96 2.54 0.00 0.00 -2.01 0.00 0.00 31.29 32.78 3ifx h VAL 115 CO 0.00 0.83 0.00 0.61 -1.01 0.00 0.00 177.57 178.00 3ifx n GLY 116 N 1.89 -0.12 0.76 3.17 0.00 0.85 -1.33 105.19 110.41 3ifx n GLY 116 Ca -0.28 0.00 0.07 0.00 0.00 0.00 0.00 46.02 45.82 3ifx n GLY 116 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3ifx n ARG 117 N -0.38 2.22 0.03 1.61 0.00 -1.25 -4.51 116.66 114.38 3ifx n ARG 117 Ca 0.00 -1.94 -0.19 0.00 -0.00 0.00 0.00 57.85 55.72 3ifx n ARG 117 Cb 0.01 -1.33 -0.11 0.00 0.00 0.00 0.00 32.46 31.03 3ifx n ARG 117 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.63 178.56 3ifx h GLU 118 N 2.75 0.60 0.00 -0.14 5.08 -1.47 -3.53 114.58 117.87 3ifx h GLU 118 Ca 0.00 -0.65 0.00 0.00 -1.00 0.00 0.00 59.36 57.71 3ifx h GLU 118 Cb 0.74 0.19 0.00 0.00 0.50 0.00 0.00 28.75 30.18 3ifx h GLU 118 CO 0.00 1.25 0.00 0.00 -1.00 0.00 0.00 179.01 179.26