#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aoi n ARG 17 N 0.00 0.00 0.00 1.64 0.63 -1.26 -5.07 116.66 112.60 1aoi n ARG 17 Ca 0.00 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.93 1aoi n ARG 17 Cb 0.00 -0.32 0.00 0.00 0.45 0.00 0.00 32.46 32.59 1aoi n ARG 17 CO 0.00 0.00 0.00 0.72 -2.51 0.00 0.00 177.63 175.84 1aoi n HIS 18 N 0.00 0.00 -0.48 -0.14 8.25 -1.26 -5.16 115.22 116.43 1aoi n HIS 18 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 1aoi n HIS 18 Cb 0.00 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.11 1aoi n HIS 18 CO 0.00 0.00 0.00 -2.13 0.64 0.00 0.00 176.34 174.85 1aoi n ARG 19 N 0.00 -1.04 -4.69 -0.41 0.63 -1.26 -5.09 116.66 104.81 1aoi n ARG 19 Ca 0.00 0.85 -0.31 0.00 -0.92 0.00 0.00 57.85 57.47 1aoi n ARG 19 Cb 0.00 -0.81 -0.13 0.00 0.45 0.00 0.00 32.46 31.97 1aoi n ARG 19 CO 0.00 0.00 0.00 0.21 -2.51 0.00 0.00 177.63 175.33 1aoi s LYS 20 N -3.34 2.13 0.06 -0.14 2.36 -1.26 -5.10 119.74 114.45 1aoi s LYS 20 Ca 0.00 -0.94 -0.30 0.00 -2.55 0.00 0.00 55.97 52.18 1aoi s LYS 20 Cb 0.00 -2.21 -0.05 0.00 -1.05 0.00 0.00 37.83 34.52 1aoi s LYS 20 CO 0.00 0.55 1.00 0.14 1.55 0.00 0.00 175.35 178.59 1aoi s VAL 21 N -0.90 4.60 -0.28 4.02 -7.23 -1.26 -5.01 120.40 114.34 1aoi s VAL 21 Ca 0.14 1.98 -0.12 0.00 -1.81 0.00 0.00 61.98 62.17 1aoi s VAL 21 Cb -0.11 -4.27 -0.05 0.00 0.56 0.00 0.00 36.38 32.52 1aoi s VAL 21 CO 0.05 0.22 0.25 -0.76 -0.31 0.00 0.00 175.10 174.55 1aoi s LEU 22 N 0.55 4.03 -0.10 1.32 1.43 -1.26 -5.06 118.68 119.60 1aoi s LEU 22 Ca 0.51 0.09 -0.22 0.00 -1.03 0.00 0.00 54.13 53.47 1aoi s LEU 22 Cb -0.23 -2.22 0.05 0.00 0.03 0.00 0.00 46.19 43.82 1aoi s LEU 22 CO 0.29 -0.09 0.53 0.00 0.23 0.00 0.00 176.35 177.32 1aoi s ARG 23 N 1.84 0.80 -2.02 1.70 1.70 -1.26 -4.94 118.95 116.77 1aoi s ARG 23 Ca 0.10 0.33 0.00 0.00 -0.47 0.00 0.00 55.73 55.68 1aoi s ARG 23 Cb -0.16 0.38 0.00 0.00 -0.57 0.00 0.00 34.95 34.60 1aoi s ARG 23 CO 0.11 -0.20 0.00 -3.47 -1.08 0.00 0.00 175.30 170.66 1aoi n ASP 24 N 1.71 -5.43 0.00 -2.89 2.03 -1.26 -4.84 116.55 105.87 1aoi n ASP 24 Ca -0.18 0.39 0.05 0.00 0.52 0.00 0.00 54.79 55.57 1aoi n ASP 24 Cb 0.56 -4.62 0.22 0.00 -0.72 0.00 0.00 41.12 36.56 1aoi n ASP 24 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 1aoi n ASN 25 N -1.29 0.00 0.29 1.67 3.02 -1.26 -1.85 115.26 115.84 1aoi n ASN 25 Ca -0.20 0.31 0.15 0.00 -0.03 0.00 0.00 54.58 54.80 1aoi n ASN 25 Cb 0.65 -0.38 0.88 0.00 -0.61 0.00 0.00 39.78 40.32 1aoi n ASN 25 CO 0.00 0.00 0.00 -0.29 -2.62 0.00 0.00 177.26 174.35 1aoi h ILE 26 N 0.00 0.48 0.00 2.41 -0.00 -1.98 -0.34 117.51 118.08 1aoi h ILE 26 Ca 0.00 -0.19 0.00 0.00 -0.00 0.00 0.00 64.86 64.67 1aoi h ILE 26 Cb 0.12 1.12 0.00 0.00 -0.00 0.00 0.00 36.82 38.07 1aoi h ILE 26 CO 0.00 0.04 0.00 0.00 -0.00 0.00 0.00 178.15 178.19 1aoi n GLN 27 N -3.69 0.64 0.00 2.19 1.13 -0.77 -2.33 117.38 114.55 1aoi n GLN 27 Ca -0.03 0.02 0.10 0.00 -1.94 0.00 0.00 57.00 55.15 1aoi n GLN 27 Cb 0.14 -1.50 0.45 0.00 0.11 0.00 0.00 30.24 29.43 1aoi n GLN 27 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1aoi n GLY 28 N 0.76 -1.19 3.45 1.08 0.00 -0.14 -3.88 105.19 105.27 1aoi n GLY 28 Ca 0.17 -0.07 -0.44 0.00 0.00 0.00 0.00 46.02 45.68 1aoi n GLY 28 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1aoi s ILE 29 N -2.97 4.84 0.59 -0.61 -1.09 -0.98 -4.99 121.20 115.99 1aoi s ILE 29 Ca 0.11 -1.89 -0.18 0.00 -2.23 0.00 0.00 60.65 56.45 1aoi s ILE 29 Cb 0.14 -4.81 -0.03 0.00 -1.58 0.00 0.00 42.46 36.17 1aoi s ILE 29 CO 0.37 -1.53 1.14 0.42 -1.23 0.00 0.00 174.94 174.11 1aoi s THR 30 N 2.31 3.10 0.17 2.92 -4.23 -1.25 -4.88 115.64 113.77 1aoi s THR 30 Ca 0.35 0.62 -0.21 0.00 -1.18 0.00 0.00 61.69 61.27 1aoi s THR 30 Cb -0.04 -3.19 0.08 0.00 1.34 0.00 0.00 72.50 70.68 1aoi s THR 30 CO -0.07 -0.21 1.62 0.50 -0.54 0.00 0.00 174.62 175.92 1aoi h LYS 31 N 0.75 -0.18 -0.60 3.99 3.64 -1.94 -0.88 116.57 121.35 1aoi h LYS 31 Ca -0.49 0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 58.88 1aoi h LYS 31 Cb 1.26 0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 33.09 1aoi h LYS 31 CO 0.56 -0.12 0.29 -1.00 -2.27 0.00 0.00 179.45 176.90 1aoi h PRO 32 N -0.19 0.84 -0.41 1.90 0.13 -1.98 -0.23 132.00 132.05 1aoi h PRO 32 Ca 0.19 -0.10 -0.03 0.00 -0.87 0.00 0.00 66.00 65.19 1aoi h PRO 32 Cb 0.48 -0.16 -0.02 0.00 0.13 0.00 0.00 31.00 31.43 1aoi h PRO 32 CO -0.50 0.64 0.16 0.00 -0.23 0.00 0.00 178.00 178.07 1aoi h ALA 33 N 1.48 0.53 -0.61 -0.56 0.00 -1.65 -1.10 119.26 117.36 1aoi h ALA 33 Ca 0.21 -0.15 -0.07 0.00 0.00 0.00 0.00 54.91 54.91 1aoi h ALA 33 Cb 0.08 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.68 1aoi h ALA 33 CO -0.03 0.15 0.11 0.82 0.00 0.00 0.00 179.25 180.30 1aoi h ILE 34 N 0.52 1.25 -0.40 0.00 2.04 -0.86 -2.03 117.51 118.02 1aoi h ILE 34 Ca 0.14 -0.96 -0.04 0.00 1.00 0.00 0.00 64.86 65.00 1aoi h ILE 34 Cb 0.20 0.66 -0.02 0.00 -0.74 0.00 0.00 36.82 36.92 1aoi h ILE 34 CO -0.01 0.36 0.09 -0.09 0.00 0.00 0.00 178.15 178.50 1aoi h ARG 35 N 0.93 0.60 -0.08 2.37 2.43 -0.76 -1.87 114.38 118.00 1aoi h ARG 35 Ca 0.19 -0.10 -0.01 0.00 -0.81 0.00 0.00 59.98 59.25 1aoi h ARG 35 Cb 0.38 -0.10 -0.00 0.00 -0.42 0.00 0.00 29.97 29.83 1aoi h ARG 35 CO 0.01 0.55 0.01 0.00 -1.51 0.00 0.00 179.97 179.03 1aoi h ARG 36 N 0.59 0.13 -0.54 0.20 3.08 -0.75 -2.27 114.38 114.82 1aoi h ARG 36 Ca 0.14 -0.04 0.10 0.00 0.07 0.00 0.00 59.98 60.25 1aoi h ARG 36 Cb 0.23 -0.02 -0.08 0.00 0.08 0.00 0.00 29.97 30.18 1aoi h ARG 36 CO -0.00 0.35 0.09 -0.07 -1.07 0.00 0.00 179.97 179.27 1aoi h LEU 37 N -0.11 -0.03 -0.61 3.04 3.38 -1.06 -1.87 115.31 118.05 1aoi h LEU 37 Ca 0.02 0.10 0.06 0.00 0.09 0.00 0.00 57.88 58.16 1aoi h LEU 37 Cb 0.29 0.15 -0.05 0.00 0.09 0.00 0.00 40.66 41.13 1aoi h LEU 37 CO 0.00 0.00 0.31 0.00 0.09 0.00 0.00 178.44 178.85 1aoi h ALA 38 N 1.44 0.80 -0.28 1.53 0.00 -1.22 -0.46 119.26 121.06 1aoi h ALA 38 Ca 0.28 0.03 0.04 0.00 0.00 0.00 0.00 54.91 55.26 1aoi h ALA 38 Cb 0.40 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.07 1aoi h ALA 38 CO -0.38 -0.03 0.06 0.00 0.00 0.00 0.00 179.25 178.90 1aoi h ARG 39 N 0.58 0.16 -0.40 0.00 2.47 -0.76 0.15 114.38 116.59 1aoi h ARG 39 Ca 0.28 -0.01 -0.04 0.00 -1.26 0.00 0.00 59.98 58.95 1aoi h ARG 39 Cb 0.20 -0.04 -0.02 0.00 -1.65 0.00 0.00 29.97 28.47 1aoi h ARG 39 CO -0.19 0.10 0.08 -0.09 0.56 0.00 0.00 179.97 180.43 1aoi h ARG 40 N 0.16 0.60 0.00 0.04 2.43 -1.02 0.20 114.38 116.79 1aoi h ARG 40 Ca 0.13 -0.11 0.00 0.00 -0.81 0.00 0.00 59.98 59.20 1aoi h ARG 40 Cb 0.14 -0.10 0.00 0.00 -0.42 0.00 0.00 29.97 29.59 1aoi h ARG 40 CO -0.17 0.56 0.00 0.41 -1.51 0.00 0.00 179.97 179.25 1aoi n GLY 41 N -0.99 -0.58 2.23 2.80 0.00 -0.22 -4.85 105.19 103.58 1aoi n GLY 41 Ca 0.02 -0.08 -0.08 0.00 0.00 0.00 0.00 46.02 45.88 1aoi n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1aoi n GLY 42 N 0.14 0.98 3.65 -0.02 0.00 0.69 -5.00 105.19 105.64 1aoi n GLY 42 Ca 0.10 -0.68 -0.41 0.00 0.00 0.00 0.00 46.02 45.03 1aoi n GLY 42 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1aoi s VAL 43 N -2.29 4.95 -0.03 1.61 1.01 0.34 -4.98 120.40 121.02 1aoi s VAL 43 Ca 0.00 1.35 -0.07 0.00 0.00 0.00 0.00 61.98 63.26 1aoi s VAL 43 Cb 0.00 -4.02 -0.29 0.00 0.00 0.00 0.00 36.38 32.07 1aoi s VAL 43 CO 0.00 0.04 0.75 0.50 0.00 0.00 0.00 175.10 176.39 1aoi h LYS 44 N 7.56 0.32 -4.91 2.72 3.64 -1.94 -3.37 116.57 120.59 1aoi h LYS 44 Ca -0.29 -0.55 -0.36 0.00 -1.27 0.00 0.00 60.65 58.19 1aoi h LYS 44 Cb 1.13 0.20 -0.24 0.00 -0.41 0.00 0.00 32.23 32.91 1aoi h LYS 44 CO 0.81 1.20 -0.77 0.50 -2.27 0.00 0.00 179.45 178.93 1aoi s ARG 45 N -2.60 0.70 -0.05 1.90 3.52 -1.26 -5.12 118.95 116.04 1aoi s ARG 45 Ca -0.13 -0.70 0.01 0.00 -0.13 0.00 0.00 55.73 54.79 1aoi s ARG 45 Cb 0.06 -0.62 0.02 0.00 -1.56 0.00 0.00 34.95 32.85 1aoi s ARG 45 CO 0.85 0.14 -0.06 0.42 -0.81 0.00 0.00 175.30 175.85 1aoi s ILE 46 N -0.98 0.65 0.36 4.11 1.01 -1.26 -5.14 121.20 119.95 1aoi s ILE 46 Ca -0.03 -0.18 -0.27 0.00 0.00 0.00 0.00 60.65 60.17 1aoi s ILE 46 Cb -0.08 -0.66 -0.09 0.00 0.01 0.00 0.00 42.46 41.64 1aoi s ILE 46 CO 0.01 0.25 1.20 -0.55 0.00 0.00 0.00 174.94 175.85 1aoi s SER 47 N 0.93 6.74 0.42 3.58 0.15 -1.26 -4.91 113.70 119.35 1aoi s SER 47 Ca -0.11 2.43 0.23 0.00 0.70 0.00 0.00 55.95 59.21 1aoi s SER 47 Cb -0.14 -2.63 1.25 0.00 -1.71 0.00 0.00 66.02 62.79 1aoi s SER 47 CO 0.00 -0.53 1.67 1.23 1.20 0.00 0.00 173.24 176.81 1aoi h GLY 48 N 3.08 0.00 0.27 9.45 0.00 -2.06 -0.72 103.07 113.09 1aoi h GLY 48 Ca -0.48 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.85 1aoi h GLY 48 CO 0.64 0.00 -0.17 1.04 0.00 0.00 0.00 176.54 178.06 1aoi n LEU 49 N -2.39 0.97 0.02 3.11 4.77 -1.26 -4.10 117.00 118.11 1aoi n LEU 49 Ca -0.02 -0.24 -0.05 0.00 -0.03 0.00 0.00 56.01 55.67 1aoi n LEU 49 Cb 0.20 -0.11 0.14 0.00 -2.33 0.00 0.00 43.42 41.32 1aoi n LEU 49 CO 0.10 0.18 0.62 0.40 -1.33 0.00 0.00 177.39 177.36 1aoi h ILE 50 N 1.26 1.30 -0.68 -0.08 1.08 -1.50 -3.08 117.51 115.80 1aoi h ILE 50 Ca 0.00 -1.53 -0.03 0.00 -0.39 0.00 0.00 64.86 62.91 1aoi h ILE 50 Cb 0.46 1.56 -0.03 0.00 -3.07 0.00 0.00 36.82 35.74 1aoi h ILE 50 CO 0.00 0.47 0.30 1.88 -0.69 0.00 0.00 178.15 180.12 1aoi h TYR 51 N 0.40 1.01 -0.20 1.37 0.05 -1.78 -0.31 116.97 117.50 1aoi h TYR 51 Ca 0.04 -0.06 -0.20 0.00 0.05 0.00 0.00 58.73 58.56 1aoi h TYR 51 Cb 0.85 -0.31 0.00 0.00 1.01 0.00 0.00 36.73 38.29 1aoi h TYR 51 CO 0.03 0.77 -0.66 0.93 -1.05 0.00 0.00 178.16 178.18 1aoi h GLU 52 N 0.96 0.76 0.04 4.88 4.39 -1.84 -2.23 114.58 121.54 1aoi h GLU 52 Ca 0.23 -0.55 0.02 0.00 0.34 0.00 0.00 59.36 59.40 1aoi h GLU 52 Cb 0.16 0.09 -0.03 0.00 -0.10 0.00 0.00 28.75 28.88 1aoi h GLU 52 CO -0.02 1.17 -0.14 0.93 -1.16 0.00 0.00 179.01 179.78 1aoi h GLU 53 N 0.55 -0.25 -0.69 2.33 4.39 -1.39 -1.60 114.58 117.93 1aoi h GLU 53 Ca -0.02 0.02 0.07 0.00 0.34 0.00 0.00 59.36 59.77 1aoi h GLU 53 Cb 1.27 0.06 -0.06 0.00 -0.10 0.00 0.00 28.75 29.91 1aoi h GLU 53 CO 0.14 -0.17 0.37 1.15 -1.16 0.00 0.00 179.01 179.34 1aoi h THR 54 N -0.26 0.92 0.05 1.13 2.02 -1.06 -0.03 112.91 115.68 1aoi h THR 54 Ca 0.04 -0.23 0.02 0.00 0.77 0.00 0.00 66.41 67.01 1aoi h THR 54 Cb 0.30 0.21 -0.02 0.00 -1.74 0.00 0.00 68.15 66.89 1aoi h THR 54 CO -0.11 0.12 -0.15 0.03 0.37 0.00 0.00 175.52 175.78 1aoi h ARG 55 N 0.66 -0.27 -0.39 6.66 3.08 -0.86 -0.56 114.38 122.70 1aoi h ARG 55 Ca 0.32 0.02 0.07 0.00 0.07 0.00 0.00 59.98 60.46 1aoi h ARG 55 Cb 0.25 0.06 -0.06 0.00 0.08 0.00 0.00 29.97 30.30 1aoi h ARG 55 CO -0.21 -0.18 -0.01 0.78 -1.07 0.00 0.00 179.97 179.28 1aoi h GLY 56 N -0.28 0.38 0.64 0.04 0.00 -0.40 0.58 103.07 104.02 1aoi h GLY 56 Ca 0.03 0.06 0.06 0.00 0.00 0.00 0.00 47.33 47.48 1aoi h GLY 56 CO -0.11 -0.10 0.28 -2.08 0.00 0.00 0.00 176.54 174.53 1aoi h VAL 57 N 0.09 0.92 -0.34 4.60 2.07 -0.65 -2.33 116.25 120.61 1aoi h VAL 57 Ca 0.19 -0.18 -0.05 0.00 0.82 0.00 0.00 66.70 67.48 1aoi h VAL 57 Cb 0.27 0.34 -0.01 0.00 -1.52 0.00 0.00 31.29 30.38 1aoi h VAL 57 CO -0.33 0.10 0.03 0.25 0.02 0.00 0.00 177.57 177.63 1aoi h LEU 58 N 0.53 0.56 -0.67 2.57 5.85 -0.34 -1.74 115.31 122.08 1aoi h LEU 58 Ca 0.26 -0.28 0.14 0.00 0.84 0.00 0.00 57.88 58.84 1aoi h LEU 58 Cb 0.20 -0.15 -0.10 0.00 0.37 0.00 0.00 40.66 40.98 1aoi h LEU 58 CO -0.20 0.71 0.12 0.50 -0.34 0.00 0.00 178.44 179.23 1aoi h LYS 59 N 0.40 0.22 -0.52 1.25 3.64 -0.38 0.35 116.57 121.53 1aoi h LYS 59 Ca 0.10 -0.01 -0.07 0.00 -1.27 0.00 0.00 60.65 59.40 1aoi h LYS 59 Cb 0.40 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.15 1aoi h LYS 59 CO 0.01 0.15 0.06 0.28 -2.27 0.00 0.00 179.45 177.68 1aoi h VAL 60 N 0.23 1.26 -0.24 2.00 2.07 -1.38 0.34 116.25 120.52 1aoi h VAL 60 Ca 0.36 -0.99 0.03 0.00 0.82 0.00 0.00 66.70 66.92 1aoi h VAL 60 Cb 0.59 0.88 -0.03 0.00 -1.52 0.00 0.00 31.29 31.21 1aoi h VAL 60 CO -0.48 0.35 0.05 0.15 0.02 0.00 0.00 177.57 177.66 1aoi h PHE 61 N 0.76 0.09 -0.24 1.57 3.57 -0.20 -2.23 116.94 120.26 1aoi h PHE 61 Ca 0.15 0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.65 1aoi h PHE 61 Cb 0.44 -0.01 -0.01 0.00 2.79 0.00 0.00 35.95 39.16 1aoi h PHE 61 CO 0.03 0.03 0.09 -0.07 -2.23 0.00 0.00 178.31 176.16 1aoi h LEU 62 N 0.15 0.34 -0.78 0.59 3.38 -0.69 -2.47 115.31 115.83 1aoi h LEU 62 Ca 0.11 -0.19 0.09 0.00 0.09 0.00 0.00 57.88 57.98 1aoi h LEU 62 Cb 0.10 -0.09 -0.07 0.00 0.09 0.00 0.00 40.66 40.69 1aoi h LEU 62 CO -0.14 0.44 0.44 -0.33 0.09 0.00 0.00 178.44 178.94 1aoi h GLU 63 N 0.23 0.72 0.15 1.13 5.08 -0.81 0.21 114.58 121.29 1aoi h GLU 63 Ca 0.08 -0.04 -0.01 0.00 -1.00 0.00 0.00 59.36 58.39 1aoi h GLU 63 Cb 0.21 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.30 1aoi h GLU 63 CO -0.00 0.47 -0.07 -0.91 -1.00 0.00 0.00 179.01 177.50 1aoi h ASN 64 N 0.74 -0.17 -0.18 1.42 2.35 -1.21 0.29 115.58 118.82 1aoi h ASN 64 Ca 0.38 -0.11 -0.01 0.00 -0.55 0.00 0.00 56.30 56.00 1aoi h ASN 64 Cb 0.35 0.04 -0.01 0.00 0.05 0.00 0.00 38.32 38.75 1aoi h ASN 64 CO -0.25 0.00 0.06 0.58 -1.65 0.00 0.00 177.43 176.18 1aoi h VAL 65 N -0.34 1.18 -0.52 2.81 2.07 -1.18 -2.31 116.25 117.96 1aoi h VAL 65 Ca -0.02 -0.57 0.02 0.00 0.82 0.00 0.00 66.70 66.95 1aoi h VAL 65 Cb 0.27 1.22 -0.03 0.00 -1.52 0.00 0.00 31.29 31.23 1aoi h VAL 65 CO 0.03 0.18 0.32 0.40 0.02 0.00 0.00 177.57 178.52 1aoi h ILE 66 N 0.12 1.06 0.12 4.57 2.04 -0.55 0.16 117.51 125.03 1aoi h ILE 66 Ca 0.06 -0.22 0.02 0.00 1.00 0.00 0.00 64.86 65.72 1aoi h ILE 66 Cb 0.22 0.38 -0.04 0.00 -0.74 0.00 0.00 36.82 36.64 1aoi h ILE 66 CO -0.00 0.11 -0.38 -0.09 0.00 0.00 0.00 178.15 177.79 1aoi h ARG 67 N 0.63 -0.59 -0.01 2.37 2.43 -0.16 0.22 114.38 119.27 1aoi h ARG 67 Ca 0.21 0.04 0.02 0.00 -0.81 0.00 0.00 59.98 59.43 1aoi h ARG 67 Cb 0.01 0.13 -0.02 0.00 -0.42 0.00 0.00 29.97 29.67 1aoi h ARG 67 CO -0.09 -0.39 -0.08 -0.44 -1.51 0.00 0.00 179.97 177.46 1aoi h ASP 68 N -0.61 -0.23 -0.26 -3.80 3.32 -1.19 0.16 116.42 113.80 1aoi h ASP 68 Ca 0.03 0.04 0.06 0.00 0.02 0.00 0.00 57.03 57.18 1aoi h ASP 68 Cb 0.65 0.10 -0.07 0.00 0.22 0.00 0.00 39.33 40.23 1aoi h ASP 68 CO -0.23 -0.12 -0.21 0.00 -1.72 0.00 0.00 179.24 176.96 1aoi h ALA 69 N 0.86 -0.06 -0.22 3.45 0.00 -0.55 0.16 119.26 122.89 1aoi h ALA 69 Ca 0.03 0.09 -0.03 0.00 0.00 0.00 0.00 54.91 55.00 1aoi h ALA 69 Cb 0.18 0.46 -0.01 0.00 0.00 0.00 0.00 17.79 18.42 1aoi h ALA 69 CO -0.09 -0.63 -0.01 0.28 0.00 0.00 0.00 179.25 178.80 1aoi h VAL 70 N -0.21 1.15 -0.55 0.00 2.07 -0.40 -0.40 116.25 117.91 1aoi h VAL 70 Ca 0.14 -0.59 -0.04 0.00 0.82 0.00 0.00 66.70 67.04 1aoi h VAL 70 Cb 0.43 1.00 -0.02 0.00 -1.52 0.00 0.00 31.29 31.17 1aoi h VAL 70 CO -0.38 0.20 0.21 0.74 0.02 0.00 0.00 177.57 178.35 1aoi h THR 71 N 0.32 1.23 -0.64 2.57 2.02 0.19 -0.77 112.91 117.83 1aoi h THR 71 Ca 0.07 -0.72 0.04 0.00 0.77 0.00 0.00 66.41 66.57 1aoi h THR 71 Cb 0.24 0.67 -0.04 0.00 -1.74 0.00 0.00 68.15 67.28 1aoi h THR 71 CO 0.01 0.27 0.43 1.88 0.37 0.00 0.00 175.52 178.48 1aoi h TYR 72 N 0.75 0.73 0.68 3.16 0.05 0.77 -1.65 116.97 121.47 1aoi h TYR 72 Ca 0.18 0.02 -0.03 0.00 0.05 0.00 0.00 58.73 58.95 1aoi h TYR 72 Cb 0.22 -0.24 0.01 0.00 1.01 0.00 0.00 36.73 37.73 1aoi h TYR 72 CO 0.01 0.42 -0.33 1.15 -1.05 0.00 0.00 178.16 178.36 1aoi h THR 73 N 0.75 0.06 -0.97 -2.88 2.02 -0.58 -2.96 112.91 108.35 1aoi h THR 73 Ca 0.26 -0.32 0.19 0.00 0.77 0.00 0.00 66.41 67.31 1aoi h THR 73 Cb 0.09 0.08 -0.09 0.00 -1.74 0.00 0.00 68.15 66.49 1aoi h THR 73 CO -0.07 0.01 0.61 -0.33 0.37 0.00 0.00 175.52 176.11 1aoi h GLU 74 N -1.21 0.64 -0.33 6.66 5.08 -0.99 0.15 114.58 124.58 1aoi h GLU 74 Ca -0.09 -0.04 -0.04 0.00 -1.00 0.00 0.00 59.36 58.19 1aoi h GLU 74 Cb 0.72 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 29.81 1aoi h GLU 74 CO 0.15 0.42 0.04 1.25 -1.00 0.00 0.00 179.01 179.88 1aoi h HIS 75 N 0.66 0.50 -0.06 4.33 2.76 -1.29 -1.29 115.15 120.76 1aoi h HIS 75 Ca 0.54 -0.04 0.00 0.00 -2.20 0.00 0.00 60.37 58.67 1aoi h HIS 75 Cb 0.97 -0.15 0.00 0.00 1.55 0.00 0.00 27.41 29.78 1aoi h HIS 75 CO -0.00 0.47 0.00 0.00 -1.30 0.00 0.00 177.93 177.10 1aoi n ALA 76 N -2.48 2.56 -3.01 5.26 0.00 0.02 -4.88 120.51 117.98 1aoi n ALA 76 Ca 0.02 -0.23 -0.23 0.00 0.00 0.00 0.00 53.44 53.00 1aoi n ALA 76 Cb 0.21 -1.18 0.03 0.00 0.00 0.00 0.00 19.45 18.51 1aoi n ALA 76 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1aoi n LYS 77 N -0.39 -4.85 -3.96 0.00 5.02 -0.49 -5.00 118.16 108.48 1aoi n LYS 77 Ca 0.12 0.92 -0.22 0.00 -2.02 0.00 0.00 58.31 57.11 1aoi n LYS 77 Cb 0.13 -5.78 -0.05 0.00 -0.02 0.00 0.00 35.03 29.31 1aoi n LYS 77 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 1aoi s ARG 78 N -5.70 2.54 0.00 1.97 0.52 -1.08 -5.02 118.95 112.18 1aoi s ARG 78 Ca 0.30 -1.43 0.01 0.00 -0.52 0.00 0.00 55.73 54.10 1aoi s ARG 78 Cb -0.13 -2.32 0.02 0.00 0.52 0.00 0.00 34.95 33.03 1aoi s ARG 78 CO 0.37 0.10 0.62 1.63 0.02 0.00 0.00 175.30 178.05 1aoi n LYS 79 N -1.26 -0.19 -4.18 3.54 5.02 -1.26 -4.42 118.16 115.42 1aoi n LYS 79 Ca -0.02 -0.74 -0.32 0.00 -2.02 0.00 0.00 58.31 55.20 1aoi n LYS 79 Cb 0.61 -1.03 -0.16 0.00 -0.02 0.00 0.00 35.03 34.43 1aoi n LYS 79 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 1aoi s THR 80 N -0.26 1.97 -0.19 -0.18 2.01 -1.26 -5.09 115.64 112.64 1aoi s THR 80 Ca 0.02 -0.89 -0.29 0.00 0.31 0.00 0.00 61.69 60.84 1aoi s THR 80 Cb 0.01 -1.79 0.00 0.00 0.01 0.00 0.00 72.50 70.74 1aoi s THR 80 CO 0.02 0.53 1.07 -0.69 -0.69 0.00 0.00 174.62 174.85 1aoi s VAL 81 N 1.26 4.63 0.48 3.82 1.01 -1.26 -4.98 120.40 125.36 1aoi s VAL 81 Ca 0.03 1.96 0.03 0.00 0.00 0.00 0.00 61.98 64.00 1aoi s VAL 81 Cb -0.13 -4.26 0.02 0.00 0.00 0.00 0.00 36.38 32.00 1aoi s VAL 81 CO -0.11 -0.14 0.68 0.42 0.00 0.00 0.00 175.10 175.95 1aoi s THR 82 N 3.00 3.17 0.26 3.92 -4.23 -1.26 -4.99 115.64 115.52 1aoi s THR 82 Ca 0.47 -0.74 -0.02 0.00 -1.18 0.00 0.00 61.69 60.21 1aoi s THR 82 Cb -0.17 -3.14 0.14 0.00 1.34 0.00 0.00 72.50 70.67 1aoi s THR 82 CO 0.10 -0.09 1.79 0.00 -0.54 0.00 0.00 174.62 175.89 1aoi h ALA 83 N 0.35 1.15 -0.88 3.99 0.00 -1.96 -2.09 119.26 119.83 1aoi h ALA 83 Ca -0.43 -0.23 0.10 0.00 0.00 0.00 0.00 54.91 54.36 1aoi h ALA 83 Cb 1.28 -0.22 -0.08 0.00 0.00 0.00 0.00 17.79 18.78 1aoi h ALA 83 CO 0.52 0.57 0.52 0.52 0.00 0.00 0.00 179.25 181.37 1aoi h MET 84 N 0.82 0.84 0.31 0.00 2.07 -1.91 0.29 114.93 117.34 1aoi h MET 84 Ca 0.17 -0.05 -0.00 0.00 -2.07 0.00 0.00 59.70 57.75 1aoi h MET 84 Cb 0.35 -0.19 -0.02 0.00 -1.87 0.00 0.00 31.60 29.87 1aoi h MET 84 CO 0.00 0.55 -0.29 -0.44 1.07 0.00 0.00 176.91 177.81 1aoi h ASP 85 N 0.86 -0.76 -0.55 1.22 3.32 -1.74 -0.09 116.42 118.68 1aoi h ASP 85 Ca 0.42 0.07 0.06 0.00 0.02 0.00 0.00 57.03 57.60 1aoi h ASP 85 Cb 0.39 0.26 -0.05 0.00 0.22 0.00 0.00 39.33 40.14 1aoi h ASP 85 CO -0.25 -0.42 0.27 0.58 -1.72 0.00 0.00 179.24 177.70 1aoi h VAL 86 N -0.62 0.92 -0.79 -1.35 2.07 -0.94 0.15 116.25 115.70 1aoi h VAL 86 Ca -0.02 -0.18 0.02 0.00 0.82 0.00 0.00 66.70 67.35 1aoi h VAL 86 Cb 0.56 0.37 -0.04 0.00 -1.52 0.00 0.00 31.29 30.65 1aoi h VAL 86 CO -0.04 0.09 0.51 0.58 0.02 0.00 0.00 177.57 178.73 1aoi h VAL 87 N 0.51 1.15 -0.22 2.57 2.07 -0.21 0.44 116.25 122.57 1aoi h VAL 87 Ca 0.25 -0.35 -0.12 0.00 0.82 0.00 0.00 66.70 67.30 1aoi h VAL 87 Cb 0.19 0.05 -0.00 0.00 -1.52 0.00 0.00 31.29 30.00 1aoi h VAL 87 CO -0.19 0.19 -0.34 1.88 0.02 0.00 0.00 177.57 179.13 1aoi h TYR 88 N 1.01 0.76 -0.88 1.57 0.05 -0.35 -2.07 116.97 117.06 1aoi h TYR 88 Ca 0.31 -0.26 0.05 0.00 0.05 0.00 0.00 58.73 58.89 1aoi h TYR 88 Cb -0.04 -0.15 -0.06 0.00 1.01 0.00 0.00 36.73 37.50 1aoi h TYR 88 CO -0.03 1.00 0.56 0.00 -1.05 0.00 0.00 178.16 178.64 1aoi h ALA 89 N 0.63 1.20 -0.43 3.88 0.00 -0.24 -2.44 119.26 121.84 1aoi h ALA 89 Ca 0.02 -0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.81 1aoi h ALA 89 Cb 0.92 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.43 1aoi h ALA 89 CO 0.08 0.34 -0.15 -0.07 0.00 0.00 0.00 179.25 179.45 1aoi h LEU 90 N 1.03 0.81 -1.08 0.00 3.38 -0.85 -2.76 115.31 115.83 1aoi h LEU 90 Ca 0.37 -0.26 -0.04 0.00 0.09 0.00 0.00 57.88 58.04 1aoi h LEU 90 Cb 0.12 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.63 1aoi h LEU 90 CO -0.16 0.96 0.19 0.50 0.09 0.00 0.00 178.44 180.03 1aoi h LYS 91 N 0.72 0.85 0.35 1.13 3.64 -0.92 0.20 116.57 122.53 1aoi h LYS 91 Ca 0.11 -0.15 -0.00 0.00 -1.27 0.00 0.00 60.65 59.34 1aoi h LYS 91 Cb 0.65 -0.14 -0.02 0.00 -0.41 0.00 0.00 32.23 32.31 1aoi h LYS 91 CO 0.05 0.72 -0.36 0.00 -2.27 0.00 0.00 179.45 177.59 1aoi h ARG 92 N 0.83 -0.71 0.00 1.90 3.08 -1.27 -1.99 114.38 116.23 1aoi h ARG 92 Ca 0.19 0.05 0.00 0.00 0.07 0.00 0.00 59.98 60.29 1aoi h ARG 92 Cb 0.22 0.16 0.00 0.00 0.08 0.00 0.00 29.97 30.43 1aoi h ARG 92 CO -0.01 -0.47 0.00 1.04 -1.07 0.00 0.00 179.97 179.46 1aoi n GLN 93 N -5.46 0.03 -2.09 0.04 6.02 -1.06 -4.86 117.38 110.00 1aoi n GLN 93 Ca -0.10 0.31 -0.02 0.00 -0.01 0.00 0.00 57.00 57.18 1aoi n GLN 93 Cb 0.36 -1.50 0.00 0.00 1.02 0.00 0.00 30.24 30.12 1aoi n GLN 93 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1aoi n GLY 94 N -1.04 0.37 0.49 1.08 0.00 -0.75 -4.97 105.19 100.37 1aoi n GLY 94 Ca 0.01 -0.80 0.07 0.00 0.00 0.00 0.00 46.02 45.30 1aoi n GLY 94 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1aoi n ARG 95 N -1.12 1.50 0.00 1.61 0.63 0.65 -5.01 116.66 114.93 1aoi n ARG 95 Ca -0.02 -3.13 0.00 0.00 -0.92 0.00 0.00 57.85 53.78 1aoi n ARG 95 Cb 0.51 -1.58 0.00 0.00 0.45 0.00 0.00 32.46 31.85 1aoi n ARG 95 CO 0.00 0.00 0.00 2.41 -2.51 0.00 0.00 177.63 177.53 1aoi n THR 96 N -1.17 0.00 -4.78 5.15 -1.04 -1.23 -4.79 114.28 106.42 1aoi n THR 96 Ca 0.18 0.00 -0.33 0.00 -2.04 0.00 0.00 64.05 61.86 1aoi n THR 96 Cb 0.68 0.00 -0.14 0.00 -1.82 0.00 0.00 70.33 69.05 1aoi n THR 96 CO 0.00 0.00 0.00 -0.22 -0.64 0.00 0.00 175.07 174.21 1aoi s LEU 97 N 0.00 2.72 0.01 -4.42 2.96 -1.26 -5.02 118.68 113.66 1aoi s LEU 97 Ca 0.00 -0.32 -0.01 0.00 -0.22 0.00 0.00 54.13 53.57 1aoi s LEU 97 Cb 0.00 -1.61 -0.04 0.00 0.50 0.00 0.00 46.19 45.04 1aoi s LEU 97 CO 0.00 0.17 0.15 -0.31 -1.32 0.00 0.00 176.35 175.05 1aoi s TYR 98 N 0.31 3.45 0.00 5.38 2.02 -1.26 -4.65 117.35 122.61 1aoi s TYR 98 Ca -0.10 0.29 0.00 0.00 -0.37 0.00 0.00 57.07 56.88 1aoi s TYR 98 Cb -0.16 -1.78 0.00 0.00 -0.40 0.00 0.00 41.96 39.62 1aoi s TYR 98 CO 0.06 0.61 0.00 0.41 -1.57 0.00 0.00 175.55 175.05 1aoi n GLY 99 N 0.89 0.98 2.33 0.71 0.00 -1.26 -5.01 105.19 103.84 1aoi n GLY 99 Ca -0.10 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.75 1aoi n GLY 99 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1aoi n PHE 100 N -0.66 2.27 -1.68 1.61 3.01 -1.26 -4.95 117.46 115.80 1aoi n PHE 100 Ca 0.00 -2.28 -0.00 0.00 1.01 0.00 0.00 57.45 56.18 1aoi n PHE 100 Cb 0.00 -0.29 0.00 0.00 -0.01 0.00 0.00 39.48 39.18 1aoi n PHE 100 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1aoi n GLY 101 N -0.63 0.75 0.00 1.37 0.00 -1.26 -4.63 105.19 100.78 1aoi n GLY 101 Ca 0.31 -0.32 0.14 0.00 0.00 0.00 0.00 46.02 46.15 1aoi n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93