#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 0.00 0.12 0.00 0.00 -1.26 -4.47 117.00 111.39 3ifx n LEU 24 Ca 0.00 0.00 0.01 0.00 0.00 0.00 0.00 56.01 56.02 3ifx n LEU 24 Cb 0.00 0.00 0.06 0.00 0.00 0.00 0.00 43.42 43.48 3ifx n LEU 24 CO 0.00 0.00 0.69 0.00 0.00 0.00 0.00 177.39 178.08 3ifx n HIS 25 N -0.68 0.08 0.27 1.96 1.44 -1.26 0.17 115.22 117.20 3ifx n HIS 25 Ca 0.00 0.04 0.06 0.00 -2.01 0.00 0.00 57.72 55.81 3ifx n HIS 25 Cb 0.00 -0.14 -0.08 0.00 0.12 0.00 0.00 29.99 29.89 3ifx n HIS 25 CO 0.00 0.00 0.00 1.87 -2.81 0.00 0.00 176.34 175.40 3ifx n TRP 26 N -1.62 0.00 0.00 -1.40 -0.00 -1.26 -4.14 117.44 109.02 3ifx n TRP 26 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.50 3ifx n TRP 26 Cb 0.59 -0.15 0.00 0.00 -0.00 0.00 0.00 31.31 31.75 3ifx n TRP 26 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 177.69 178.23 3ifx n ARG 27 N -1.63 5.31 0.09 5.87 1.74 0.45 -3.81 116.66 124.67 3ifx n ARG 27 Ca -0.00 0.00 -0.14 0.00 -0.77 0.00 0.00 57.85 56.94 3ifx n ARG 27 Cb 0.26 -0.49 -0.14 0.00 -1.02 0.00 0.00 32.46 31.08 3ifx n ARG 27 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3ifx h ALA 28 N 0.00 0.19 -0.06 7.54 0.00 -0.21 -2.64 119.26 124.08 3ifx h ALA 28 Ca 0.00 -0.93 -0.04 0.00 0.00 0.00 0.00 54.91 53.94 3ifx h ALA 28 Cb 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.80 3ifx h ALA 28 CO 0.00 1.07 -0.11 0.00 0.00 0.00 0.00 179.25 180.21 3ifx h ALA 29 N 0.68 0.10 0.00 0.00 0.00 -1.75 -0.76 119.26 117.53 3ifx h ALA 29 Ca -0.12 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.46 3ifx h ALA 29 Cb 1.93 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.70 3ifx h ALA 29 CO 0.18 -0.03 0.00 0.78 0.00 0.00 0.00 179.25 180.18 3ifx h GLY 30 N -0.30 0.00 0.00 0.00 0.00 -1.66 -2.55 103.07 98.55 3ifx h GLY 30 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 47.33 46.98 3ifx h GLY 30 CO 0.03 0.00 -2.32 0.00 0.00 0.00 0.00 176.54 174.24 3ifx n ALA 31 N -1.95 1.52 0.29 3.60 0.00 -0.99 -4.54 120.51 118.43 3ifx n ALA 31 Ca -0.02 -1.26 0.14 0.00 0.00 0.00 0.00 53.44 52.30 3ifx n ALA 31 Cb 0.05 -0.15 0.41 0.00 0.00 0.00 0.00 19.45 19.76 3ifx n ALA 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3ifx h ALA 32 N 0.88 1.00 -0.35 0.00 0.00 -0.72 -2.53 119.26 117.54 3ifx h ALA 32 Ca -0.52 0.00 -0.10 0.00 0.00 0.00 0.00 54.91 54.29 3ifx h ALA 32 Cb 2.16 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 19.94 3ifx h ALA 32 CO 0.02 0.00 -0.18 1.79 0.00 0.00 0.00 179.25 180.88 3ifx h THR 33 N 0.00 1.26 -0.56 0.00 1.35 -1.74 -1.87 112.91 111.35 3ifx h THR 33 Ca 0.00 -1.22 0.04 0.00 -0.55 0.00 0.00 66.41 64.68 3ifx h THR 33 Cb 0.75 1.19 -0.04 0.00 -1.73 0.00 0.00 68.15 68.32 3ifx h THR 33 CO 0.00 0.40 0.32 0.58 -0.25 0.00 0.00 175.52 176.57 3ifx h VAL 34 N 0.58 1.01 -0.60 6.82 2.07 -1.70 0.13 116.25 124.56 3ifx h VAL 34 Ca 0.09 -0.21 -0.00 0.00 0.82 0.00 0.00 66.70 67.40 3ifx h VAL 34 Cb 0.64 0.34 -0.03 0.00 -1.52 0.00 0.00 31.29 30.72 3ifx h VAL 34 CO 0.04 0.11 0.37 0.25 0.02 0.00 0.00 177.57 178.37 3ifx h LEU 35 N 0.61 0.71 -0.73 2.57 7.12 -1.47 -0.59 115.31 123.54 3ifx h LEU 35 Ca 0.24 -0.05 -0.00 0.00 0.13 0.00 0.00 57.88 58.20 3ifx h LEU 35 Cb 0.09 -0.18 -0.04 0.00 -0.53 0.00 0.00 40.66 40.01 3ifx h LEU 35 CO -0.13 0.55 0.44 0.25 -0.13 0.00 0.00 178.44 179.42 3ifx h LEU 36 N 0.82 0.88 -0.86 2.25 5.85 -0.61 -0.37 115.31 123.26 3ifx h LEU 36 Ca 0.22 -0.06 -0.01 0.00 0.84 0.00 0.00 57.88 58.87 3ifx h LEU 36 Cb -0.04 -0.22 -0.04 0.00 0.37 0.00 0.00 40.66 40.72 3ifx h LEU 36 CO -0.04 0.68 0.50 0.58 -0.34 0.00 0.00 178.44 179.82 3ifx h VAL 37 N 1.00 1.24 -0.75 1.05 2.07 -0.39 -2.38 116.25 118.09 3ifx h VAL 37 Ca 0.26 -0.55 -0.03 0.00 0.82 0.00 0.00 66.70 67.20 3ifx h VAL 37 Cb -0.04 0.05 -0.03 0.00 -1.52 0.00 0.00 31.29 29.75 3ifx h VAL 37 CO -0.05 0.26 0.36 0.40 0.02 0.00 0.00 177.57 178.55 3ifx h ILE 38 N 1.18 1.24 -0.58 4.57 1.08 -0.41 -2.77 117.51 121.83 3ifx h ILE 38 Ca 0.31 -0.70 -0.02 0.00 -0.39 0.00 0.00 64.86 64.06 3ifx h ILE 38 Cb -0.03 0.31 -0.03 0.00 -3.07 0.00 0.00 36.82 34.00 3ifx h ILE 38 CO -0.06 0.29 0.30 0.58 -0.69 0.00 0.00 178.15 178.57 3ifx h VAL 39 N 1.07 1.20 0.06 1.67 2.07 -0.60 0.17 116.25 121.88 3ifx h VAL 39 Ca 0.26 -0.55 0.01 0.00 0.82 0.00 0.00 66.70 67.23 3ifx h VAL 39 Cb 0.13 0.49 -0.02 0.00 -1.52 0.00 0.00 31.29 30.37 3ifx h VAL 39 CO -0.03 0.23 -0.24 -0.07 0.02 0.00 0.00 177.57 177.47 3ifx h LEU 40 N 0.79 -0.72 -1.75 2.57 3.38 -1.36 0.48 115.31 118.69 3ifx h LEU 40 Ca 0.20 0.08 0.08 0.00 0.09 0.00 0.00 57.88 58.32 3ifx h LEU 40 Cb 0.09 0.27 -0.01 0.00 0.09 0.00 0.00 40.66 41.10 3ifx h LEU 40 CO -0.03 -0.26 0.51 -0.07 0.09 0.00 0.00 178.44 178.68 3ifx h LEU 41 N -0.35 0.00 0.00 1.67 -0.00 -1.19 0.14 115.31 115.58 3ifx h LEU 41 Ca -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 57.88 57.88 3ifx h LEU 41 Cb 0.35 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.01 3ifx h LEU 41 CO -0.13 0.00 -0.00 0.00 -0.00 0.00 0.00 178.44 178.31 3ifx h ALA 42 N 1.23 -0.06 -0.89 1.53 0.00 0.15 -3.30 119.26 117.91 3ifx h ALA 42 Ca 0.12 -0.00 0.14 0.00 0.00 0.00 0.00 54.91 55.17 3ifx h ALA 42 Cb 1.14 0.00 -0.07 0.00 0.00 0.00 0.00 17.79 18.87 3ifx h ALA 42 CO -0.00 -0.06 0.57 0.78 0.00 0.00 0.00 179.25 180.54 3ifx h GLY 43 N -0.05 1.20 0.02 0.00 0.00 0.20 -2.35 103.07 102.08 3ifx h GLY 43 Ca -0.00 -0.30 0.01 0.00 0.00 0.00 0.00 47.33 47.04 3ifx h GLY 43 CO 0.00 0.10 -0.31 1.76 0.00 0.00 0.00 176.54 178.09 3ifx h SER 44 N 0.70 -0.96 0.00 0.19 0.02 -0.90 1.07 113.55 113.67 3ifx h SER 44 Ca 0.44 0.11 0.00 0.00 -0.84 0.00 0.00 61.79 61.50 3ifx h SER 44 Cb 0.69 0.36 0.00 0.00 0.14 0.00 0.00 62.40 63.59 3ifx h SER 44 CO -0.20 -0.31 0.00 -1.22 -1.14 0.00 0.00 176.83 173.96 3ifx n TYR 45 N -4.22 0.00 -0.03 3.45 4.02 -1.09 -3.64 117.16 115.65 3ifx n TYR 45 Ca -0.04 0.00 -0.07 0.00 -0.01 0.00 0.00 57.90 57.77 3ifx n TYR 45 Cb 0.23 -0.04 -0.02 0.00 -0.02 0.00 0.00 39.34 39.49 3ifx n TYR 45 CO 0.00 0.00 0.00 -0.11 -1.01 0.00 0.00 176.86 175.74 3ifx n LEU 46 N -0.26 0.84 -0.82 7.72 0.00 -0.00 -4.61 117.00 119.87 3ifx n LEU 46 Ca 0.00 0.13 0.00 0.00 0.00 0.00 0.00 56.01 56.14 3ifx n LEU 46 Cb 0.11 -0.32 0.00 0.00 0.00 0.00 0.00 43.42 43.21 3ifx n LEU 46 CO 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 177.39 177.32 3ifx n ALA 47 N -3.51 1.24 0.00 1.96 0.00 0.35 -2.98 120.51 117.57 3ifx n ALA 47 Ca -0.13 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.31 3ifx n ALA 47 Cb 0.48 -0.95 0.00 0.00 0.00 0.00 0.00 19.45 18.98 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 0.78 0.00 0.10 0.00 -0.00 -1.26 -0.55 117.00 116.06 3ifx n LEU 49 Ca 0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 56.01 55.97 3ifx n LEU 49 Cb 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 43.42 43.44 3ifx n LEU 49 CO 0.00 0.00 0.32 0.00 -0.00 0.00 0.00 177.39 177.71 3ifx h ALA 50 N 0.00 0.66 -0.37 1.47 0.00 -1.90 -3.31 119.26 115.82 3ifx h ALA 50 Ca 0.00 -0.74 0.00 0.00 0.00 0.00 0.00 54.91 54.17 3ifx h ALA 50 Cb 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.66 3ifx h ALA 50 CO 0.00 1.01 0.00 0.39 0.00 0.00 0.00 179.25 180.65 3ifx n GLU 51 N -3.58 2.88 0.00 0.00 -0.58 0.28 -4.67 120.64 114.97 3ifx n GLU 51 Ca -0.01 -2.12 0.00 0.00 -0.42 0.00 0.00 57.16 54.61 3ifx n GLU 51 Cb 0.78 -1.31 0.00 0.00 -0.57 0.00 0.00 31.44 30.34 3ifx n GLU 51 CO 0.00 0.00 0.00 -2.13 -0.48 0.00 0.00 177.13 174.52 3ifx n ARG 52 N 0.53 0.00 -3.00 3.49 3.00 -1.25 -4.28 116.66 115.16 3ifx n ARG 52 Ca 0.13 0.05 -0.41 0.00 -0.00 0.00 0.00 57.85 57.62 3ifx n ARG 52 Cb 0.46 -0.70 -0.05 0.00 0.00 0.00 0.00 32.46 32.16 3ifx n ARG 52 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.63 177.83 3ifx s GLY 53 N 0.00 1.96 0.00 5.14 0.00 -1.26 -4.80 107.32 108.36 3ifx s GLY 53 Ca 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 44.72 44.54 3ifx s GLY 53 CO 0.00 1.55 0.00 0.00 0.00 0.00 0.00 173.10 174.65 3ifx n ALA 54 N 5.42 0.00 -0.81 3.20 0.00 -1.26 -4.96 120.51 122.11 3ifx n ALA 54 Ca 0.02 0.00 -0.24 0.00 0.00 0.00 0.00 53.44 53.22 3ifx n ALA 54 Cb 0.49 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.86 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 -1.82 0.01 -4.85 0.00 -0.02 -1.26 -4.79 135.00 122.27 3ifx n PRO 55 Ca 0.00 -0.69 -0.25 0.00 -2.02 0.00 0.00 63.50 60.54 3ifx n PRO 55 Cb 0.00 -2.08 -0.15 0.00 -0.02 0.00 0.00 33.50 31.25 3ifx n PRO 55 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 3ifx s GLY 56 N 5.44 0.89 0.62 -1.23 0.00 -1.26 -4.96 107.32 106.81 3ifx s GLY 56 Ca 0.44 -0.79 -0.06 0.00 0.00 0.00 0.00 44.72 44.31 3ifx s GLY 56 CO 0.20 -0.66 0.22 0.00 0.00 0.00 0.00 173.10 172.86 3ifx n ALA 57 N 2.58 -1.35 0.00 3.20 0.00 -1.26 -4.43 120.51 119.25 3ifx n ALA 57 Ca -0.15 -0.39 0.00 0.00 0.00 0.00 0.00 53.44 52.90 3ifx n ALA 57 Cb 0.54 -0.04 0.00 0.00 0.00 0.00 0.00 19.45 19.95 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 -0.23 0.00 0.00 0.00 7.27 -1.26 -3.38 117.38 119.78 3ifx n GLN 58 Ca 0.04 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.11 3ifx n GLN 58 Cb 0.15 -0.97 0.00 0.00 2.41 0.00 0.00 30.24 31.84 3ifx n GLN 58 CO 0.00 0.00 0.00 1.28 0.07 0.00 0.00 177.06 178.41 3ifx n LEU 59 N -0.20 0.55 -0.07 1.69 4.77 -1.26 -2.79 117.00 119.69 3ifx n LEU 59 Ca 0.00 -0.27 -0.20 0.00 -0.03 0.00 0.00 56.01 55.50 3ifx n LEU 59 Cb 0.00 -0.24 -0.13 0.00 -2.33 0.00 0.00 43.42 40.72 3ifx n LEU 59 CO 0.00 0.13 -1.09 2.30 -1.33 0.00 0.00 177.39 177.40 3ifx n ILE 60 N 0.29 1.62 -1.63 -0.08 -0.00 -1.22 -4.42 119.36 113.93 3ifx n ILE 60 Ca 0.00 -0.58 -0.33 0.00 -0.00 0.00 0.00 62.75 61.84 3ifx n ILE 60 Cb 0.13 -1.60 0.06 0.00 -0.00 0.00 0.00 39.64 38.23 3ifx n ILE 60 CO 0.00 0.00 0.00 -0.89 -0.00 0.00 0.00 176.55 175.66 3ifx s THR 61 N -2.53 3.06 -0.07 7.28 2.01 -1.12 -4.78 115.64 119.50 3ifx s THR 61 Ca -0.29 0.48 -0.20 0.00 0.31 0.00 0.00 61.69 61.99 3ifx s THR 61 Cb 0.08 -2.99 -0.16 0.00 0.01 0.00 0.00 72.50 69.44 3ifx s THR 61 CO 0.67 -0.32 0.77 0.10 -0.69 0.00 0.00 174.62 175.15 3ifx h TYR 62 N -0.17 -0.15 0.00 4.92 -0.00 -1.92 -3.29 116.97 116.36 3ifx h TYR 62 Ca -0.47 -0.00 0.00 0.00 -0.00 0.00 0.00 58.73 58.26 3ifx h TYR 62 Cb 1.25 0.05 0.00 0.00 -0.00 0.00 0.00 36.73 38.03 3ifx h TYR 62 CO 0.53 0.33 0.00 -0.35 -0.00 0.00 0.00 178.16 178.67 3ifx n PRO 63 N -4.86 0.11 -0.03 0.10 -0.04 -1.26 -2.69 135.00 126.33 3ifx n PRO 63 Ca -0.07 0.44 -0.15 0.00 -0.04 0.00 0.00 63.50 63.68 3ifx n PRO 63 Cb 0.27 -1.76 -0.10 0.00 -0.04 0.00 0.00 33.50 31.87 3ifx n PRO 63 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3ifx h ARG 64 N 0.00 0.28 -0.49 0.54 -0.00 -1.87 -3.28 114.38 109.57 3ifx h ARG 64 Ca 0.00 -0.23 -0.09 0.00 -0.50 0.00 0.00 59.98 59.17 3ifx h ARG 64 Cb 0.21 0.05 -0.02 0.00 0.00 0.00 0.00 29.97 30.20 3ifx h ARG 64 CO 0.00 0.88 -0.04 0.00 0.00 0.00 0.00 179.97 180.80 3ifx h ALA 65 N 0.40 1.01 -0.71 0.04 0.00 -1.58 -3.04 119.26 115.37 3ifx h ALA 65 Ca -0.02 -0.30 0.16 0.00 0.00 0.00 0.00 54.91 54.75 3ifx h ALA 65 Cb 0.93 -0.19 -0.12 0.00 0.00 0.00 0.00 17.79 18.41 3ifx h ALA 65 CO 0.06 0.60 0.08 -0.07 0.00 0.00 0.00 179.25 179.91 3ifx h LEU 66 N 0.77 -0.18 -1.31 0.00 3.38 -1.61 0.42 115.31 116.78 3ifx h LEU 66 Ca 0.14 0.17 -0.07 0.00 0.09 0.00 0.00 57.88 58.21 3ifx h LEU 66 Cb 0.53 0.27 -0.01 0.00 0.09 0.00 0.00 40.66 41.54 3ifx h LEU 66 CO 0.03 -0.11 -0.27 -0.25 0.09 0.00 0.00 178.44 177.93 3ifx h TRP 67 N 0.17 0.12 -0.05 1.13 2.91 -1.60 -2.32 115.95 116.30 3ifx h TRP 67 Ca 0.39 -0.02 -0.15 0.00 1.13 0.00 0.00 58.89 60.24 3ifx h TRP 67 Cb 0.68 -0.03 -0.01 0.00 -0.51 0.00 0.00 29.16 29.29 3ifx h TRP 67 CO -0.34 0.38 -0.64 2.35 -1.03 0.00 0.00 178.44 179.15 3ifx h TRP 68 N 0.10 0.26 0.08 2.65 7.01 -0.29 -3.04 115.95 122.71 3ifx h TRP 68 Ca 0.02 -0.11 -0.00 0.00 2.11 0.00 0.00 58.89 60.91 3ifx h TRP 68 Cb 0.54 -0.04 0.00 0.00 -2.10 0.00 0.00 29.16 27.56 3ifx h TRP 68 CO 0.00 0.78 -0.04 0.77 -2.79 0.00 0.00 178.44 177.17 3ifx h SER 69 N 0.14 -0.09 -0.59 2.65 0.02 -0.17 1.49 113.55 117.00 3ifx h SER 69 Ca -0.01 -0.15 0.10 0.00 -0.84 0.00 0.00 61.79 60.89 3ifx h SER 69 Cb 1.16 0.02 -0.08 0.00 0.14 0.00 0.00 62.40 63.64 3ifx h SER 69 CO 0.10 0.10 0.18 0.58 -1.14 0.00 0.00 176.83 176.65 3ifx h VAL 70 N -0.28 0.71 0.00 2.27 2.07 -1.52 3.04 116.25 122.54 3ifx h VAL 70 Ca -0.01 -0.11 -0.18 0.00 0.82 0.00 0.00 66.70 67.22 3ifx h VAL 70 Cb 0.24 0.35 -0.02 0.00 -1.52 0.00 0.00 31.29 30.34 3ifx h VAL 70 CO 0.02 0.06 -0.83 -0.33 0.02 0.00 0.00 177.57 176.51 3ifx h GLU 71 N 0.33 0.07 0.06 1.57 3.07 -1.41 -2.91 114.58 115.37 3ifx h GLU 71 Ca 0.31 -0.08 -0.00 0.00 -0.50 0.00 0.00 59.36 59.08 3ifx h GLU 71 Cb 0.42 0.02 0.00 0.00 -0.84 0.00 0.00 28.75 28.35 3ifx h GLU 71 CO -0.35 0.86 -0.03 1.15 -1.40 0.00 0.00 179.01 179.24 3ifx h THR 72 N 0.04 1.22 -0.33 1.13 2.02 0.37 1.92 112.91 119.28 3ifx h THR 72 Ca -0.02 -1.50 0.07 0.00 0.77 0.00 0.00 66.41 65.73 3ifx h THR 72 Cb 1.46 2.12 -0.08 0.00 -1.74 0.00 0.00 68.15 69.90 3ifx h THR 72 CO 0.12 0.34 -0.26 0.00 0.37 0.00 0.00 175.52 176.09 3ifx h ALA 73 N -0.06 -0.09 0.00 6.16 0.00 0.53 0.76 119.26 126.56 3ifx h ALA 73 Ca -0.01 0.10 0.00 0.00 0.00 0.00 0.00 54.91 55.00 3ifx h ALA 73 Cb 0.63 0.57 0.00 0.00 0.00 0.00 0.00 17.79 18.99 3ifx h ALA 73 CO 0.01 -0.66 0.00 0.25 0.00 0.00 0.00 179.25 178.85 3ifx n THR 74 N -5.39 0.06 -3.45 0.00 -2.24 -1.10 -3.56 114.28 98.59 3ifx n THR 74 Ca 0.01 0.02 -0.21 0.00 -2.27 0.00 0.00 64.05 61.59 3ifx n THR 74 Cb 0.31 -0.66 0.06 0.00 -2.10 0.00 0.00 70.33 67.94 3ifx n THR 74 CO 0.00 0.00 0.00 1.07 -0.57 0.00 0.00 175.07 175.57 3ifx n THR 75 N -1.05 -7.32 -0.07 4.28 5.66 0.26 -4.96 114.28 111.08 3ifx n THR 75 Ca 0.16 -1.06 -0.07 0.00 -3.05 0.00 0.00 64.05 60.03 3ifx n THR 75 Cb 0.09 -5.39 -0.04 0.00 -1.55 0.00 0.00 70.33 63.44 3ifx n THR 75 CO 0.00 0.00 0.00 0.58 -3.05 0.00 0.00 175.07 172.60 3ifx h VAL 76 N -1.50 0.41 -2.48 1.08 2.07 0.28 -3.49 116.25 112.62 3ifx h VAL 76 Ca -0.63 -1.38 -0.07 0.00 0.82 0.00 0.00 66.70 65.45 3ifx h VAL 76 Cb 1.33 0.84 0.03 0.00 -1.52 0.00 0.00 31.29 31.98 3ifx h VAL 76 CO 0.47 0.14 -0.14 0.61 0.02 0.00 0.00 177.57 178.67 3ifx n GLY 77 N 1.65 0.40 0.41 2.17 0.00 -1.24 -4.97 105.19 103.60 3ifx n GLY 77 Ca -0.09 -0.41 -0.09 0.00 0.00 0.00 0.00 46.02 45.44 3ifx n GLY 77 CO 0.00 0.00 0.00 0.10 0.00 0.00 0.00 173.32 173.42 3ifx h TYR 78 N -0.41 -1.63 0.00 1.61 -0.00 -1.93 -3.46 116.97 111.14 3ifx h TYR 78 Ca -0.11 0.12 0.00 0.00 -0.00 0.00 0.00 58.73 58.73 3ifx h TYR 78 Cb 1.07 0.83 0.00 0.00 -0.00 0.00 0.00 36.73 38.63 3ifx h TYR 78 CO 0.09 -0.40 0.00 0.41 -0.00 0.00 0.00 178.16 178.26 3ifx n GLY 79 N -1.33 0.52 0.30 0.10 0.00 -1.26 -4.95 105.19 98.57 3ifx n GLY 79 Ca 0.03 0.00 0.09 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 0.17 -4.44 1.61 2.03 -2.04 -3.42 116.42 110.33 3ifx h ASP 80 Ca 0.00 -0.00 -0.18 0.00 -0.73 0.00 0.00 57.03 56.12 3ifx h ASP 80 Cb 0.00 -0.04 -0.24 0.00 -0.83 0.00 0.00 39.33 38.22 3ifx h ASP 80 CO 0.00 0.12 -0.61 -0.76 -1.03 0.00 0.00 179.24 176.96 3ifx s LEU 81 N -9.19 1.82 -0.22 0.15 1.43 -1.26 -4.89 118.68 106.52 3ifx s LEU 81 Ca -0.06 -0.13 -0.31 0.00 -1.03 0.00 0.00 54.13 52.60 3ifx s LEU 81 Cb 0.18 0.33 0.16 0.00 0.03 0.00 0.00 46.19 46.88 3ifx s LEU 81 CO 0.70 -0.20 1.19 -0.72 0.23 0.00 0.00 176.35 177.56 3ifx s TYR 82 N -0.78 -0.17 0.41 0.29 1.13 -1.26 -4.97 117.35 111.99 3ifx s TYR 82 Ca -0.09 0.26 -0.12 0.00 -1.41 0.00 0.00 57.07 55.71 3ifx s TYR 82 Cb -0.05 0.49 -0.07 0.00 -1.10 0.00 0.00 41.96 41.22 3ifx s TYR 82 CO 0.00 -0.19 0.80 -1.25 -2.51 0.00 0.00 175.55 172.40 3ifx s PRO 83 N -1.42 3.85 0.00 -3.49 0.04 -1.26 -4.44 135.00 128.27 3ifx s PRO 83 Ca 0.05 0.58 0.00 0.00 0.04 0.00 0.00 61.00 61.67 3ifx s PRO 83 Cb -0.01 -2.36 0.00 0.00 0.04 0.00 0.00 34.50 32.17 3ifx s PRO 83 CO -0.04 -0.04 0.00 0.28 0.04 0.00 0.00 177.00 177.24 3ifx n VAL 84 N -1.17 0.00 -3.02 -0.36 0.31 -1.26 -4.73 118.33 108.11 3ifx n VAL 84 Ca 0.03 -0.21 -0.40 0.00 -0.01 0.00 0.00 64.34 63.75 3ifx n VAL 84 Cb 0.54 0.85 -0.05 0.00 -0.91 0.00 0.00 33.84 34.28 3ifx n VAL 84 CO 0.00 0.00 0.00 -0.89 -1.32 0.00 0.00 176.83 174.62 3ifx s THR 85 N -0.64 5.01 0.35 2.52 2.01 -1.26 -4.89 115.64 118.74 3ifx s THR 85 Ca 0.00 1.46 0.18 0.00 0.31 0.00 0.00 61.69 63.64 3ifx s THR 85 Cb 0.00 -4.05 0.35 0.00 0.01 0.00 0.00 72.50 68.80 3ifx s THR 85 CO 0.00 0.20 1.52 -0.11 -0.69 0.00 0.00 174.62 175.53 3ifx n LEU 86 N 4.16 0.27 0.09 4.42 7.94 -1.26 0.13 117.00 132.76 3ifx n LEU 86 Ca -0.00 1.60 -0.13 0.00 -1.11 0.00 0.00 56.01 56.37 3ifx n LEU 86 Cb 0.51 -0.75 -0.08 0.00 0.53 0.00 0.00 43.42 43.62 3ifx n LEU 86 CO 0.47 -1.77 0.54 -0.50 -1.11 0.00 0.00 177.39 175.02 3ifx h TRP 87 N 0.00 -0.25 -1.04 1.96 -0.00 -1.93 -2.48 115.95 112.22 3ifx h TRP 87 Ca 0.78 -0.01 0.26 0.00 -0.00 0.00 0.00 58.89 59.93 3ifx h TRP 87 Cb 2.02 0.08 -0.10 0.00 -0.00 0.00 0.00 29.16 31.17 3ifx h TRP 87 CO -0.08 0.13 0.66 0.78 -0.00 0.00 0.00 178.44 179.93 3ifx h GLY 88 N -0.70 1.33 1.11 1.49 0.00 0.83 0.47 103.07 107.60 3ifx h GLY 88 Ca -0.03 -0.22 -0.18 0.00 0.00 0.00 0.00 47.33 46.90 3ifx h GLY 88 CO 0.04 -0.15 -0.54 3.21 0.00 0.00 0.00 176.54 179.10 3ifx h ARG 89 N 0.43 0.83 -0.37 4.80 3.08 -0.77 -3.18 114.38 119.19 3ifx h ARG 89 Ca 0.60 -0.54 0.05 0.00 0.07 0.00 0.00 59.98 60.16 3ifx h ARG 89 Cb 1.46 0.07 -0.05 0.00 0.08 0.00 0.00 29.97 31.54 3ifx h ARG 89 CO -0.33 1.17 0.09 -0.07 -1.07 0.00 0.00 179.97 179.76 3ifx h LEU 90 N 0.59 0.04 -0.90 3.04 3.38 -0.43 -1.88 115.31 119.16 3ifx h LEU 90 Ca 0.01 0.06 0.06 0.00 0.09 0.00 0.00 57.88 58.09 3ifx h LEU 90 Cb 1.16 0.07 -0.06 0.00 0.09 0.00 0.00 40.66 41.91 3ifx h LEU 90 CO 0.12 0.06 0.57 0.58 0.09 0.00 0.00 178.44 179.86 3ifx h VAL 91 N 0.22 1.06 0.34 1.22 2.07 -1.53 -2.11 116.25 117.52 3ifx h VAL 91 Ca 0.17 -0.36 -0.01 0.00 0.82 0.00 0.00 66.70 67.33 3ifx h VAL 91 Cb 0.19 -0.07 -0.02 0.00 -1.52 0.00 0.00 31.29 29.87 3ifx h VAL 91 CO -0.22 0.19 -0.41 0.00 0.02 0.00 0.00 177.57 177.16 3ifx h ALA 92 N 1.41 -1.04 -0.99 1.67 0.00 -1.34 0.04 119.26 119.01 3ifx h ALA 92 Ca 0.39 -0.14 0.21 0.00 0.00 0.00 0.00 54.91 55.36 3ifx h ALA 92 Cb 0.15 0.67 -0.10 0.00 0.00 0.00 0.00 17.79 18.52 3ifx h ALA 92 CO -0.17 -1.08 0.62 0.28 0.00 0.00 0.00 179.25 178.90 3ifx h VAL 93 N -0.76 0.67 -0.44 0.00 2.07 -1.25 0.30 116.25 116.84 3ifx h VAL 93 Ca -0.04 -0.22 -0.07 0.00 0.82 0.00 0.00 66.70 67.20 3ifx h VAL 93 Cb 0.68 -0.02 -0.02 0.00 -1.52 0.00 0.00 31.29 30.41 3ifx h VAL 93 CO -0.09 0.12 -0.00 0.58 0.02 0.00 0.00 177.57 178.19 3ifx h VAL 94 N 0.63 1.23 0.01 2.57 2.07 -0.84 -2.47 116.25 119.46 3ifx h VAL 94 Ca 0.56 -0.95 -0.16 0.00 0.82 0.00 0.00 66.70 66.97 3ifx h VAL 94 Cb 1.06 0.90 0.01 0.00 -1.52 0.00 0.00 31.29 31.74 3ifx h VAL 94 CO -0.33 0.33 -0.64 1.62 0.02 0.00 0.00 177.57 178.57 3ifx h VAL 95 N 0.67 1.43 -0.57 2.57 3.04 0.15 -3.12 116.25 120.42 3ifx h VAL 95 Ca 0.13 -2.12 -0.07 0.00 -1.01 0.00 0.00 66.70 63.64 3ifx h VAL 95 Cb 0.42 2.63 -0.02 0.00 -2.01 0.00 0.00 31.29 32.31 3ifx h VAL 95 CO 0.02 0.62 0.09 0.24 -1.01 0.00 0.00 177.57 177.53 3ifx h MET 96 N -0.10 0.94 -0.42 4.17 2.86 -1.05 0.30 114.93 121.63 3ifx h MET 96 Ca -0.08 -0.25 0.10 0.00 -2.06 0.00 0.00 59.70 57.41 3ifx h MET 96 Cb 1.35 -0.11 -0.02 0.00 0.06 0.00 0.00 31.60 32.88 3ifx h MET 96 CO 0.12 0.90 0.29 -0.39 1.06 0.00 0.00 176.91 178.90 3ifx h VAL 97 N 0.84 0.84 -0.14 -2.22 -1.51 -1.57 -0.45 116.25 112.03 3ifx h VAL 97 Ca 0.17 -0.04 -0.10 0.00 -1.23 0.00 0.00 66.70 65.51 3ifx h VAL 97 Cb 0.41 0.73 0.00 0.00 -2.13 0.00 0.00 31.29 30.30 3ifx h VAL 97 CO 0.01 0.02 -0.28 0.00 -1.23 0.00 0.00 177.57 176.09 3ifx h ALA 98 N 1.79 0.23 -2.06 5.19 0.00 -0.48 -2.39 119.26 121.54 3ifx h ALA 98 Ca 0.20 -0.40 0.00 0.00 0.00 0.00 0.00 54.91 54.70 3ifx h ALA 98 Cb 0.64 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.40 3ifx h ALA 98 CO -0.02 0.24 0.00 0.41 0.00 0.00 0.00 179.25 179.88 3ifx n GLY 99 N 0.42 -3.15 0.53 0.00 0.00 0.39 0.34 105.19 103.72 3ifx n GLY 99 Ca -0.07 0.36 0.42 0.00 0.00 0.00 0.00 46.02 46.73 3ifx n GLY 99 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 173.32 173.48 3ifx h ILE 100 N 0.00 0.07 0.18 -0.61 3.07 -1.27 -1.84 117.51 117.10 3ifx h ILE 100 Ca 0.00 -0.01 -0.01 0.00 1.55 0.00 0.00 64.86 66.39 3ifx h ILE 100 Cb 0.00 0.03 0.00 0.00 -0.27 0.00 0.00 36.82 36.58 3ifx h ILE 100 CO 0.00 0.01 -0.09 0.74 -1.05 0.00 0.00 178.15 177.76 3ifx h THR 101 N 0.04 0.00 -0.71 0.16 2.02 -1.25 -2.49 112.91 110.68 3ifx h THR 101 Ca 0.86 -0.47 0.21 0.00 0.77 0.00 0.00 66.41 67.78 3ifx h THR 101 Cb 2.93 0.00 -0.03 0.00 -1.74 0.00 0.00 68.15 69.31 3ifx h THR 101 CO -0.33 0.00 0.74 -1.28 0.37 0.00 0.00 175.52 175.02 3ifx h SER 102 N -0.70 0.00 0.10 4.18 0.87 0.62 -2.21 113.55 116.40 3ifx h SER 102 Ca -0.02 0.00 -0.35 0.00 -1.23 0.00 0.00 61.79 60.18 3ifx h SER 102 Cb 0.18 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 62.12 3ifx h SER 102 CO 0.04 0.00 -1.97 0.49 -0.53 0.00 0.00 176.83 174.86 3ifx n PHE 103 N -3.62 1.08 0.07 2.24 3.72 -0.76 -3.91 117.46 116.27 3ifx n PHE 103 Ca 0.15 0.26 0.20 0.00 -0.05 0.00 0.00 57.45 58.01 3ifx n PHE 103 Cb 0.99 -1.14 0.74 0.00 -0.94 0.00 0.00 39.48 39.13 3ifx n PHE 103 CO 0.00 0.00 0.00 0.78 -0.05 0.00 0.00 176.76 177.49 3ifx h GLY 104 N 0.89 0.00 0.39 1.37 0.00 -0.91 -1.30 103.07 103.50 3ifx h GLY 104 Ca -0.44 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 46.87 3ifx h GLY 104 CO 0.02 0.00 -0.22 1.41 0.00 0.00 0.00 176.54 177.76 3ifx h LEU 105 N 0.00 -0.53 -2.36 3.11 4.07 -1.67 -1.82 115.31 116.12 3ifx h LEU 105 Ca 0.20 0.03 0.02 0.00 0.08 0.00 0.00 57.88 58.21 3ifx h LEU 105 Cb 1.01 0.15 -0.00 0.00 1.08 0.00 0.00 40.66 42.90 3ifx h LEU 105 CO -0.00 -0.34 0.20 0.58 -1.08 0.00 0.00 178.44 177.80 3ifx h VAL 106 N -0.56 0.16 -0.04 1.22 2.07 -1.44 1.06 116.25 118.72 3ifx h VAL 106 Ca -0.05 0.00 -0.17 0.00 0.82 0.00 0.00 66.70 67.30 3ifx h VAL 106 Cb 0.44 0.81 -0.01 0.00 -1.52 0.00 0.00 31.29 31.01 3ifx h VAL 106 CO 0.07 0.00 -0.73 0.74 0.02 0.00 0.00 177.57 177.67 3ifx h THR 107 N 0.00 1.44 0.00 2.57 2.02 -1.18 -2.73 112.91 115.02 3ifx h THR 107 Ca 0.03 -2.27 -0.12 0.00 0.77 0.00 0.00 66.41 64.82 3ifx h THR 107 Cb 0.44 2.21 -0.02 0.00 -1.74 0.00 0.00 68.15 69.04 3ifx h THR 107 CO -0.00 0.67 -1.22 0.00 0.37 0.00 0.00 175.52 175.34 3ifx h ALA 108 N 1.09 0.62 -0.28 6.16 0.00 0.17 -0.02 119.26 127.01 3ifx h ALA 108 Ca -0.02 -0.60 -0.01 0.00 0.00 0.00 0.00 54.91 54.28 3ifx h ALA 108 Cb 1.29 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 19.25 3ifx h ALA 108 CO 0.11 0.66 0.13 0.00 0.00 0.00 0.00 179.25 180.15 3ifx h ALA 109 N 1.58 0.36 -0.32 0.00 0.00 0.26 -2.90 119.26 118.24 3ifx h ALA 109 Ca -0.11 -0.10 -0.10 0.00 0.00 0.00 0.00 54.91 54.60 3ifx h ALA 109 Cb 1.42 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 19.09 3ifx h ALA 109 CO 0.04 -0.07 -0.23 -0.07 0.00 0.00 0.00 179.25 178.91 3ifx h LEU 110 N 0.31 0.62 0.07 0.00 4.07 -1.45 -2.32 115.31 116.61 3ifx h LEU 110 Ca 0.10 -0.21 -0.00 0.00 0.08 0.00 0.00 57.88 57.84 3ifx h LEU 110 Cb 0.13 -0.17 0.00 0.00 1.08 0.00 0.00 40.66 41.70 3ifx h LEU 110 CO -0.01 0.84 -0.04 0.00 -1.08 0.00 0.00 178.44 178.15 3ifx h ALA 111 N 1.21 -0.10 -0.02 1.53 0.00 -0.98 -2.77 119.26 118.13 3ifx h ALA 111 Ca 0.08 -0.08 -0.17 0.00 0.00 0.00 0.00 54.91 54.74 3ifx h ALA 111 Cb 0.69 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.51 3ifx h ALA 111 CO 0.05 -0.49 -0.76 1.79 0.00 0.00 0.00 179.25 179.84 3ifx h THR 112 N -0.23 1.47 0.00 0.00 1.35 -1.53 -2.73 112.91 111.24 3ifx h THR 112 Ca -0.01 -2.40 -0.02 0.00 -0.55 0.00 0.00 66.41 63.42 3ifx h THR 112 Cb 0.19 2.30 -0.00 0.00 -1.73 0.00 0.00 68.15 68.91 3ifx h THR 112 CO 0.02 0.70 -0.11 -0.25 -0.25 0.00 0.00 175.52 175.63 3ifx h TRP 113 N 0.10 0.00 -0.00 4.73 2.91 -1.45 0.18 115.95 122.42 3ifx h TRP 113 Ca -0.02 0.00 0.00 0.00 1.13 0.00 0.00 58.89 60.00 3ifx h TRP 113 Cb 1.34 0.00 0.00 0.00 -0.51 0.00 0.00 29.16 29.99 3ifx h TRP 113 CO 0.02 0.11 -0.05 1.19 -1.03 0.00 0.00 178.44 178.68 3ifx n PHE 114 N -3.68 0.00 -0.10 2.65 3.01 -1.03 -3.51 117.46 114.79 3ifx n PHE 114 Ca -0.02 0.00 -0.14 0.00 1.01 0.00 0.00 57.45 58.30 3ifx n PHE 114 Cb 0.22 -0.26 -0.09 0.00 -0.01 0.00 0.00 39.48 39.33 3ifx n PHE 114 CO 0.00 0.00 0.00 0.28 1.01 0.00 0.00 176.76 178.05 3ifx n VAL 115 N -1.20 1.18 0.00 -4.37 0.31 -0.14 -4.54 118.33 109.57 3ifx n VAL 115 Ca 0.14 -0.45 0.00 0.00 -0.01 0.00 0.00 64.34 64.02 3ifx n VAL 115 Cb 0.26 -1.24 0.00 0.00 -0.91 0.00 0.00 33.84 31.95 3ifx n VAL 115 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3ifx n GLY 116 N 2.50 -0.11 2.61 2.92 0.00 0.45 0.91 105.19 114.46 3ifx n GLY 116 Ca -0.37 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.41 3ifx n GLY 116 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3ifx n ARG 117 N -1.05 2.94 -0.01 1.61 5.12 -1.26 -4.62 116.66 119.38 3ifx n ARG 117 Ca 0.00 -4.38 0.10 0.00 -1.93 0.00 0.00 57.85 51.64 3ifx n ARG 117 Cb 0.02 -2.09 -0.15 0.00 -1.16 0.00 0.00 32.46 29.09 3ifx n ARG 117 CO 0.00 0.00 0.00 0.39 -1.93 0.00 0.00 177.63 176.09 3ifx n GLU 118 N -0.31 0.57 0.00 5.56 -0.58 0.26 -5.07 120.64 121.07 3ifx n GLU 118 Ca 0.32 -0.14 0.00 0.00 -0.42 0.00 0.00 57.16 56.92 3ifx n GLU 118 Cb 0.60 -1.47 0.00 0.00 -0.57 0.00 0.00 31.44 30.00 3ifx n GLU 118 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65