#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aca s GLN 2 N 0.00 2.17 0.00 4.33 0.00 -1.26 -5.00 119.66 119.89 1aca s GLN 2 Ca 0.00 -1.77 0.00 0.00 -0.00 0.00 0.00 55.36 53.59 1aca s GLN 2 Cb 0.00 -1.97 0.00 0.00 0.00 0.00 0.00 33.01 31.04 1aca s GLN 2 CO 0.00 0.04 1.37 0.00 0.00 0.00 0.00 175.29 176.70 1aca n ALA 3 N -1.08 3.16 -0.03 2.60 0.00 -1.26 -3.26 120.51 120.64 1aca n ALA 3 Ca -0.03 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.47 1aca n ALA 3 Cb 0.63 -1.15 -0.17 0.00 0.00 0.00 0.00 19.45 18.76 1aca n ALA 3 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1aca n GLU 4 N 1.33 0.67 -0.08 0.00 4.71 -1.26 -3.37 120.64 122.64 1aca n GLU 4 Ca 0.00 -0.15 -0.14 0.00 -0.01 0.00 0.00 57.16 56.85 1aca n GLU 4 Cb 0.40 -1.52 -0.09 0.00 -1.01 0.00 0.00 31.44 29.22 1aca n GLU 4 CO 0.00 0.00 0.00 0.35 0.09 0.00 0.00 177.13 177.57 1aca h PHE 5 N 0.00 0.00 -0.02 -0.32 3.04 -1.91 -1.02 116.94 116.71 1aca h PHE 5 Ca -0.13 0.00 0.03 0.00 3.98 0.00 0.00 57.97 61.85 1aca h PHE 5 Cb 1.30 0.00 -0.03 0.00 2.56 0.00 0.00 35.95 39.77 1aca h PHE 5 CO 0.00 0.93 -0.16 -0.44 -2.02 0.00 0.00 178.31 176.63 1aca h ASP 6 N -1.00 -0.46 -0.12 0.41 3.32 -1.79 0.32 116.42 117.10 1aca h ASP 6 Ca -0.16 0.07 0.03 0.00 0.02 0.00 0.00 57.03 57.00 1aca h ASP 6 Cb 0.94 0.20 -0.06 0.00 0.22 0.00 0.00 39.33 40.62 1aca h ASP 6 CO -0.09 -0.21 -0.49 0.50 -1.72 0.00 0.00 179.24 177.22 1aca h LYS 7 N -0.25 -0.54 -0.41 3.56 3.64 -1.70 0.35 116.57 121.22 1aca h LYS 7 Ca 0.06 0.04 0.08 0.00 -1.27 0.00 0.00 60.65 59.56 1aca h LYS 7 Cb 0.33 0.12 -0.09 0.00 -0.41 0.00 0.00 32.23 32.18 1aca h LYS 7 CO -0.16 -0.36 -0.27 0.00 -2.27 0.00 0.00 179.45 176.38 1aca h ALA 8 N -0.14 -0.05 -0.92 5.00 0.00 0.30 0.12 119.26 123.57 1aca h ALA 8 Ca 0.05 0.12 0.08 0.00 0.00 0.00 0.00 54.91 55.16 1aca h ALA 8 Cb 0.67 0.61 -0.07 0.00 0.00 0.00 0.00 17.79 19.00 1aca h ALA 8 CO -0.41 -0.65 0.57 0.00 0.00 0.00 0.00 179.25 178.75 1aca h ALA 9 N 0.94 1.29 0.46 0.00 0.00 0.11 0.51 119.26 122.58 1aca h ALA 9 Ca 0.19 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 1aca h ALA 9 Cb 0.50 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 1aca h ALA 9 CO -0.52 0.28 -0.42 0.93 0.00 0.00 0.00 179.25 179.52 1aca h GLU 10 N 1.00 -0.85 0.37 0.00 5.08 0.76 0.13 114.58 121.07 1aca h GLU 10 Ca 0.42 0.06 -0.00 0.00 -1.00 0.00 0.00 59.36 58.83 1aca h GLU 10 Cb 0.26 0.19 -0.03 0.00 0.50 0.00 0.00 28.75 29.67 1aca h GLU 10 CO -0.20 -0.56 -0.48 0.93 -1.00 0.00 0.00 179.01 177.69 1aca h GLU 11 N -0.88 -0.86 -0.62 2.33 5.08 -0.04 -2.84 114.58 116.77 1aca h GLU 11 Ca -0.05 0.06 0.09 0.00 -1.00 0.00 0.00 59.36 58.47 1aca h GLU 11 Cb 0.77 0.19 -0.07 0.00 0.50 0.00 0.00 28.75 30.14 1aca h GLU 11 CO -0.04 -0.57 0.24 -0.24 -1.00 0.00 0.00 179.01 177.40 1aca h VAL 12 N -0.89 0.78 0.00 3.13 3.04 0.19 0.38 116.25 122.89 1aca h VAL 12 Ca -0.04 -0.15 0.00 0.00 -1.01 0.00 0.00 66.70 65.51 1aca h VAL 12 Cb 0.81 0.31 0.00 0.00 -2.01 0.00 0.00 31.29 30.40 1aca h VAL 12 CO -0.13 0.08 0.00 0.29 -1.01 0.00 0.00 177.57 176.80 1aca n LYS 13 N -4.98 0.17 -0.17 4.17 5.02 0.43 -0.27 118.16 122.53 1aca n LYS 13 Ca 0.09 0.03 0.05 0.00 -2.02 0.00 0.00 58.31 56.46 1aca n LYS 13 Cb 0.27 -1.50 0.14 0.00 -0.02 0.00 0.00 35.03 33.92 1aca n LYS 13 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1aca n HIS 14 N -1.04 0.44 -2.12 2.13 8.25 0.13 -4.92 115.22 118.09 1aca n HIS 14 Ca 0.04 -0.53 -0.30 0.00 -0.26 0.00 0.00 57.72 56.68 1aca n HIS 14 Cb 0.02 -0.05 -0.05 0.00 1.12 0.00 0.00 29.99 31.03 1aca n HIS 14 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 1aca s LEU 15 N -1.14 3.14 0.13 2.41 1.43 0.63 -4.84 118.68 120.43 1aca s LEU 15 Ca 0.22 -1.68 0.10 0.00 -1.03 0.00 0.00 54.13 51.74 1aca s LEU 15 Cb 0.12 -2.59 0.36 0.00 0.03 0.00 0.00 46.19 44.11 1aca s LEU 15 CO 0.13 -2.85 0.34 1.17 0.23 0.00 0.00 176.35 175.37 1aca n LYS 16 N 8.34 0.00 -3.87 1.70 0.00 -1.26 -4.12 118.16 118.95 1aca n LYS 16 Ca 0.45 0.24 -0.30 0.00 0.00 0.00 0.00 58.31 58.70 1aca n LYS 16 Cb 0.47 -0.57 -0.15 0.00 0.00 0.00 0.00 35.03 34.77 1aca n LYS 16 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.40 178.39 1aca s THR 17 N -3.24 1.35 -0.17 3.15 2.01 -1.26 -5.07 115.64 112.40 1aca s THR 17 Ca -0.01 -1.38 -0.02 0.00 0.31 0.00 0.00 61.69 60.59 1aca s THR 17 Cb 0.06 -1.82 -0.06 0.00 0.01 0.00 0.00 72.50 70.69 1aca s THR 17 CO 0.18 -0.36 0.38 1.17 -0.69 0.00 0.00 174.62 175.30 1aca n LYS 18 N 4.70 0.00 -0.46 4.92 0.00 -1.26 -4.86 118.16 121.20 1aca n LYS 18 Ca -0.06 0.00 -0.20 0.00 0.00 0.00 0.00 58.31 58.05 1aca n LYS 18 Cb 0.43 -0.18 0.18 0.00 0.00 0.00 0.00 35.03 35.46 1aca n LYS 18 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.40 175.10 1aca n PRO 19 N 1.00 -2.82 -1.83 1.64 -0.02 -1.26 -4.81 135.00 126.90 1aca n PRO 19 Ca 0.12 -0.84 -0.41 0.00 -2.02 0.00 0.00 63.50 60.35 1aca n PRO 19 Cb 0.02 -1.58 -0.02 0.00 -0.02 0.00 0.00 33.50 31.91 1aca n PRO 19 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1aca s ALA 20 N -2.09 3.73 0.59 3.55 0.00 -1.26 -4.72 121.76 121.56 1aca s ALA 20 Ca 0.43 1.52 0.29 0.00 0.00 0.00 0.00 51.96 54.19 1aca s ALA 20 Cb -0.08 -3.63 1.46 0.00 0.00 0.00 0.00 23.12 20.87 1aca s ALA 20 CO 0.38 -0.93 1.88 -0.44 0.00 0.00 0.00 175.76 176.65 1aca h ASP 21 N 4.99 0.00 -0.48 0.00 3.32 -1.98 0.71 116.42 122.97 1aca h ASP 21 Ca -0.47 0.00 -0.07 0.00 0.02 0.00 0.00 57.03 56.51 1aca h ASP 21 Cb 1.22 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.75 1aca h ASP 21 CO 0.80 0.00 0.01 -0.33 -1.72 0.00 0.00 179.24 178.00 1aca h GLU 22 N 0.00 0.85 -0.31 3.56 5.08 -1.99 0.67 114.58 122.43 1aca h GLU 22 Ca 0.23 -0.26 -0.13 0.00 -1.00 0.00 0.00 59.36 58.19 1aca h GLU 22 Cb 1.24 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 30.40 1aca h GLU 22 CO -0.00 0.88 -0.34 0.93 -1.00 0.00 0.00 179.01 179.48 1aca h GLU 23 N 0.71 0.69 0.38 2.33 5.08 -0.02 -1.40 114.58 122.35 1aca h GLU 23 Ca 0.14 -0.33 -0.02 0.00 -1.00 0.00 0.00 59.36 58.15 1aca h GLU 23 Cb 0.49 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.74 1aca h GLU 23 CO 0.02 0.93 -0.18 0.52 -1.00 0.00 0.00 179.01 179.30 1aca h MET 24 N 0.58 -0.50 -0.62 2.33 2.86 -0.41 -0.40 114.93 118.77 1aca h MET 24 Ca 0.06 0.03 0.06 0.00 -2.06 0.00 0.00 59.70 57.79 1aca h MET 24 Cb 0.85 0.11 -0.07 0.00 0.06 0.00 0.00 31.60 32.55 1aca h MET 24 CO 0.07 -0.23 -0.36 1.28 1.06 0.00 0.00 176.91 178.72 1aca n LEU 25 N -5.24 -0.65 0.25 1.22 4.77 0.23 0.47 117.00 118.03 1aca n LEU 25 Ca -0.10 1.20 -0.17 0.00 -0.03 0.00 0.00 56.01 56.91 1aca n LEU 25 Cb 0.26 -0.19 -0.09 0.00 -2.33 0.00 0.00 43.42 41.07 1aca n LEU 25 CO 0.33 -0.95 0.58 0.15 -1.33 0.00 0.00 177.39 176.18 1aca h PHE 26 N 0.00 -1.19 -0.15 -1.77 3.04 -1.12 -0.55 116.94 115.20 1aca h PHE 26 Ca 0.10 0.01 0.04 0.00 3.98 0.00 0.00 57.97 62.10 1aca h PHE 26 Cb 0.25 0.47 -0.07 0.00 2.56 0.00 0.00 35.95 39.16 1aca h PHE 26 CO -0.73 -0.58 -0.48 0.82 -2.02 0.00 0.00 178.31 175.32 1aca h ILE 27 N -0.86 0.08 -0.08 1.41 1.08 0.12 -1.64 117.51 117.62 1aca h ILE 27 Ca -0.04 0.00 0.02 0.00 -0.39 0.00 0.00 64.86 64.45 1aca h ILE 27 Cb 0.77 0.08 -0.04 0.00 -3.07 0.00 0.00 36.82 34.56 1aca h ILE 27 CO -0.08 0.00 -0.32 0.22 -0.69 0.00 0.00 178.15 177.27 1aca h TYR 28 N -0.53 -0.96 -0.53 1.37 3.20 0.25 0.35 116.97 120.13 1aca h TYR 28 Ca 0.06 0.04 0.05 0.00 3.14 0.00 0.00 58.73 62.02 1aca h TYR 28 Cb 0.65 0.43 -0.08 0.00 1.54 0.00 0.00 36.73 39.27 1aca h TYR 28 CO -0.54 -0.32 -0.48 0.66 -1.64 0.00 0.00 178.16 175.84 1aca h SER 29 N -0.35 -1.66 0.30 -2.11 4.64 -0.80 0.30 113.55 113.87 1aca h SER 29 Ca 0.02 0.23 -0.01 0.00 -0.47 0.00 0.00 61.79 61.56 1aca h SER 29 Cb 0.40 0.70 0.00 0.00 -0.31 0.00 0.00 62.40 63.20 1aca h SER 29 CO -0.26 -0.28 -0.15 0.45 -0.87 0.00 0.00 176.83 175.71 1aca h HIS 30 N -0.21 -0.40 -0.10 4.77 3.86 -1.18 0.07 115.15 121.96 1aca h HIS 30 Ca 0.09 -0.01 0.04 0.00 -1.16 0.00 0.00 60.37 59.33 1aca h HIS 30 Cb 0.44 0.13 -0.06 0.00 1.06 0.00 0.00 27.41 28.98 1aca h HIS 30 CO -0.83 -0.25 -0.37 -0.92 0.86 0.00 0.00 177.93 176.43 1aca h TYR 31 N -0.42 -1.03 0.36 2.45 3.20 0.31 0.52 116.97 122.37 1aca h TYR 31 Ca -0.04 0.04 -0.02 0.00 3.14 0.00 0.00 58.73 61.85 1aca h TYR 31 Cb 0.33 0.47 0.00 0.00 1.54 0.00 0.00 36.73 39.07 1aca h TYR 31 CO -0.06 -0.44 -0.17 0.87 -1.64 0.00 0.00 178.16 176.71 1aca h LYS 32 N -0.46 -0.47 0.03 1.82 1.79 -0.40 0.84 116.57 119.72 1aca h LYS 32 Ca 0.08 0.03 0.02 0.00 -2.18 0.00 0.00 60.65 58.60 1aca h LYS 32 Cb 0.59 0.11 -0.03 0.00 -1.58 0.00 0.00 32.23 31.32 1aca h LYS 32 CO -0.36 -0.30 -0.14 0.37 -1.08 0.00 0.00 179.45 177.94 1aca h GLN 33 N -0.50 -0.24 -0.51 3.15 -0.00 -0.76 1.07 115.11 117.33 1aca h GLN 33 Ca -0.05 0.02 0.10 0.00 -0.00 0.00 0.00 58.65 58.71 1aca h GLN 33 Cb 0.38 0.05 -0.08 0.00 0.00 0.00 0.00 27.48 27.83 1aca h GLN 33 CO 0.08 -0.16 0.04 0.00 0.00 0.00 0.00 178.83 178.79 1aca h ALA 34 N 0.68 0.52 0.00 3.38 0.00 -0.71 -0.86 119.26 122.28 1aca h ALA 34 Ca 0.04 0.14 -0.05 0.00 0.00 0.00 0.00 54.91 55.03 1aca h ALA 34 Cb 0.29 0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1aca h ALA 34 CO -0.12 -0.36 -0.38 1.79 0.00 0.00 0.00 179.25 180.19 1aca h THR 35 N 0.16 0.80 0.00 0.00 1.35 -0.62 -3.43 112.91 111.16 1aca h THR 35 Ca 0.26 -1.71 0.00 0.00 -0.55 0.00 0.00 66.41 64.41 1aca h THR 35 Cb 0.38 1.62 0.00 0.00 -1.73 0.00 0.00 68.15 68.42 1aca h THR 35 CO -0.39 0.27 0.00 0.52 -0.25 0.00 0.00 175.52 175.67 1aca n VAL 36 N -4.62 0.00 0.00 6.82 0.31 0.36 -5.03 118.33 116.17 1aca n VAL 36 Ca -0.12 0.50 0.00 0.00 -0.01 0.00 0.00 64.34 64.72 1aca n VAL 36 Cb 0.36 -1.28 0.00 0.00 -0.91 0.00 0.00 33.84 32.01 1aca n VAL 36 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1aca n GLY 37 N 1.73 2.16 3.73 2.92 0.00 -0.33 -4.97 105.19 110.43 1aca n GLY 37 Ca 0.00 -0.74 -0.39 0.00 0.00 0.00 0.00 46.02 44.89 1aca n GLY 37 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1aca s ASP 38 N -4.00 6.95 -0.23 1.61 1.01 -1.24 -4.22 116.67 116.56 1aca s ASP 38 Ca 0.00 1.14 -0.28 0.00 0.71 0.00 0.00 52.55 54.12 1aca s ASP 38 Cb 0.00 -2.39 0.01 0.00 1.01 0.00 0.00 42.92 41.55 1aca s ASP 38 CO 0.00 -0.05 1.01 -0.51 0.21 0.00 0.00 175.17 175.83 1aca s ILE 39 N 0.55 4.70 -0.19 0.77 2.07 -1.26 -4.83 121.20 123.00 1aca s ILE 39 Ca 0.35 1.97 0.18 0.00 -1.41 0.00 0.00 60.65 61.73 1aca s ILE 39 Cb -0.18 -4.28 0.46 0.00 0.13 0.00 0.00 42.46 38.59 1aca s ILE 39 CO 0.17 -0.16 1.17 -0.46 -1.91 0.00 0.00 174.94 173.74 1aca n ASN 40 N 6.26 2.26 -4.13 4.50 0.23 -1.26 -5.04 115.26 118.09 1aca n ASN 40 Ca 0.11 -2.79 -0.20 0.00 -0.53 0.00 0.00 54.58 51.17 1aca n ASN 40 Cb 0.46 -0.41 -0.00 0.00 -2.08 0.00 0.00 39.78 37.75 1aca n ASN 40 CO 0.00 0.00 0.00 0.35 -0.93 0.00 0.00 177.26 176.68 1aca n THR 41 N -0.45 0.00 -3.41 5.53 -2.24 -1.26 -5.16 114.28 107.29 1aca n THR 41 Ca 0.18 -1.66 -0.21 0.00 -2.27 0.00 0.00 64.05 60.09 1aca n THR 41 Cb 0.91 -0.09 0.00 0.00 -2.10 0.00 0.00 70.33 69.05 1aca n THR 41 CO 0.00 0.00 0.00 -1.83 -0.57 0.00 0.00 175.07 172.67 1aca s GLU 42 N -3.67 2.48 -0.69 -0.78 -1.05 -1.26 -5.10 118.70 108.64 1aca s GLU 42 Ca 0.21 -1.60 -0.15 0.00 -0.15 0.00 0.00 54.97 53.28 1aca s GLU 42 Cb -0.02 -2.45 0.18 0.00 -0.44 0.00 0.00 34.13 31.40 1aca s GLU 42 CO 0.13 -0.43 0.63 0.50 0.95 0.00 0.00 175.26 177.05 1aca s ARG 43 N -4.31 3.29 0.95 -4.83 3.52 -1.26 -4.88 118.95 111.43 1aca s ARG 43 Ca 0.49 -2.10 -0.12 0.00 -0.13 0.00 0.00 55.73 53.88 1aca s ARG 43 Cb -0.05 -4.36 0.09 0.00 -1.56 0.00 0.00 34.95 29.07 1aca s ARG 43 CO 0.30 -1.31 0.69 -2.30 -0.81 0.00 0.00 175.30 171.87 1aca n PRO 44 N 4.58 -0.43 0.07 5.12 -0.02 -1.26 -4.95 135.00 138.10 1aca n PRO 44 Ca 0.00 -0.08 0.00 0.00 -2.02 0.00 0.00 63.50 61.41 1aca n PRO 44 Cb 0.44 -2.06 0.00 0.00 -0.02 0.00 0.00 33.50 31.86 1aca n PRO 44 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1aca n GLY 45 N 1.04 -0.12 0.36 -1.23 0.00 -1.26 -4.51 105.19 99.47 1aca n GLY 45 Ca 0.08 0.00 0.06 0.00 0.00 0.00 0.00 46.02 46.16 1aca n GLY 45 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 173.32 174.47 1aca n MET 46 N -3.32 -0.10 -2.46 1.61 0.00 -1.26 0.10 117.12 111.70 1aca n MET 46 Ca 0.00 1.56 -0.25 0.00 0.00 0.00 0.00 57.70 59.01 1aca n MET 46 Cb 0.08 -2.32 0.00 0.00 0.00 0.00 0.00 33.22 30.98 1aca n MET 46 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 175.97 177.25 1aca n LEU 47 N -5.62 4.43 0.00 3.17 7.99 -1.26 -4.97 117.00 120.74 1aca n LEU 47 Ca 0.16 -5.03 0.00 0.00 -0.01 0.00 0.00 56.01 51.13 1aca n LEU 47 Cb 0.49 -0.37 0.00 0.00 -0.11 0.00 0.00 43.42 43.44 1aca n LEU 47 CO -0.12 2.16 0.00 -0.67 -1.51 0.00 0.00 177.39 177.25 1aca n ASP 48 N -0.47 0.00 -0.23 -1.43 -0.08 0.12 0.61 116.55 115.08 1aca n ASP 48 Ca 0.37 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.65 1aca n ASP 48 Cb 0.70 0.00 0.08 0.00 2.34 0.00 0.00 41.12 44.24 1aca n ASP 48 CO 0.00 0.00 0.00 2.19 0.12 0.00 0.00 177.20 179.51 1aca h PHE 49 N 0.00 -0.31 0.67 -0.67 -5.15 -1.88 0.26 116.94 109.85 1aca h PHE 49 Ca 0.00 0.06 -0.03 0.00 -0.20 0.00 0.00 57.97 57.80 1aca h PHE 49 Cb 0.00 0.24 -0.01 0.00 0.22 0.00 0.00 35.95 36.41 1aca h PHE 49 CO 0.00 -0.28 -0.45 -0.22 -2.00 0.00 0.00 178.31 175.36 1aca h LYS 50 N 0.01 -1.02 0.25 6.09 3.64 -0.24 0.74 116.57 126.04 1aca h LYS 50 Ca 0.33 0.07 -0.01 0.00 -1.27 0.00 0.00 60.65 59.76 1aca h LYS 50 Cb 0.51 0.23 0.00 0.00 -0.41 0.00 0.00 32.23 32.56 1aca h LYS 50 CO -0.67 -0.68 -0.12 0.78 -2.27 0.00 0.00 179.45 176.48 1aca h GLY 51 N -1.06 -0.35 0.59 5.01 0.00 -1.01 -1.51 103.07 104.74 1aca h GLY 51 Ca -0.09 0.13 -0.03 0.00 0.00 0.00 0.00 47.33 47.34 1aca h GLY 51 CO 0.06 -0.13 -0.29 0.50 0.00 0.00 0.00 176.54 176.69 1aca h LYS 52 N -0.36 -0.77 -0.30 4.80 6.56 -0.46 -1.63 116.57 124.41 1aca h LYS 52 Ca -0.03 0.05 0.03 0.00 -1.06 0.00 0.00 60.65 59.63 1aca h LYS 52 Cb 0.27 0.17 -0.04 0.00 -0.57 0.00 0.00 32.23 32.07 1aca h LYS 52 CO 0.06 -0.51 -0.18 0.00 -2.06 0.00 0.00 179.45 176.76 1aca n ALA 53 N -2.44 -0.19 0.22 3.86 0.00 0.26 0.11 120.51 122.33 1aca n ALA 53 Ca -0.10 0.25 -0.15 0.00 0.00 0.00 0.00 53.44 53.44 1aca n ALA 53 Cb 0.31 0.05 -0.07 0.00 0.00 0.00 0.00 19.45 19.74 1aca n ALA 53 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 177.50 179.07 1aca h LYS 54 N 0.00 -0.66 -0.19 0.00 2.10 -1.26 0.23 116.57 116.79 1aca h LYS 54 Ca 0.05 0.04 0.02 0.00 -2.00 0.00 0.00 60.65 58.77 1aca h LYS 54 Cb 0.12 0.15 -0.04 0.00 -0.90 0.00 0.00 32.23 31.56 1aca h LYS 54 CO -0.28 -0.44 -0.27 2.35 -2.00 0.00 0.00 179.45 178.81 1aca h TRP 55 N -0.68 -0.82 -0.19 0.07 7.01 0.18 0.13 115.95 121.64 1aca h TRP 55 Ca -0.02 0.04 0.02 0.00 2.11 0.00 0.00 58.89 61.04 1aca h TRP 55 Cb 0.61 0.39 -0.04 0.00 -2.10 0.00 0.00 29.16 28.02 1aca h TRP 55 CO -0.18 -0.24 -0.24 -0.44 -2.79 0.00 0.00 178.44 174.56 1aca h ASP 56 N -0.19 -0.80 -0.59 2.65 3.32 0.32 0.38 116.42 121.51 1aca h ASP 56 Ca 0.03 0.11 0.11 0.00 0.02 0.00 0.00 57.03 57.30 1aca h ASP 56 Cb 0.29 0.33 -0.09 0.00 0.22 0.00 0.00 39.33 40.08 1aca h ASP 56 CO -0.29 -0.17 0.10 0.00 -1.72 0.00 0.00 179.24 177.17 1aca h ALA 57 N -0.74 0.67 -0.04 3.45 0.00 -0.32 -2.22 119.26 120.05 1aca h ALA 57 Ca 0.03 0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.07 1aca h ALA 57 Cb 0.25 0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.24 1aca h ALA 57 CO -0.26 -0.33 -0.02 2.35 0.00 0.00 0.00 179.25 181.00 1aca h TRP 58 N 0.22 0.09 -0.22 0.00 7.01 -0.26 -2.61 115.95 120.19 1aca h TRP 58 Ca 0.31 -0.02 0.06 0.00 2.11 0.00 0.00 58.89 61.35 1aca h TRP 58 Cb 0.47 -0.02 -0.01 0.00 -2.10 0.00 0.00 29.16 27.50 1aca h TRP 58 CO -0.27 0.46 0.51 -0.97 -2.79 0.00 0.00 178.44 175.38 1aca h ASN 59 N -0.31 0.00 0.30 2.65 -1.24 0.15 0.49 115.58 117.61 1aca h ASN 59 Ca 0.01 0.00 -0.08 0.00 0.71 0.00 0.00 56.30 56.94 1aca h ASN 59 Cb 0.44 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 39.48 1aca h ASN 59 CO 0.01 0.00 -0.34 -0.08 -1.29 0.00 0.00 177.43 175.72 1aca h GLU 60 N 0.00 0.07 0.00 6.67 4.81 -1.00 -3.21 114.58 121.92 1aca h GLU 60 Ca 0.10 -0.03 -0.29 0.00 -0.13 0.00 0.00 59.36 59.02 1aca h GLU 60 Cb 1.12 -0.00 -0.05 0.00 0.63 0.00 0.00 28.75 30.44 1aca h GLU 60 CO -0.00 0.41 -2.04 1.28 -0.73 0.00 0.00 179.01 177.93 1aca n LEU 61 N -4.11 0.36 0.00 1.64 4.77 0.16 -4.79 117.00 115.02 1aca n LEU 61 Ca -0.02 0.17 0.00 0.00 -0.03 0.00 0.00 56.01 56.13 1aca n LEU 61 Cb 0.40 0.31 0.00 0.00 -2.33 0.00 0.00 43.42 41.80 1aca n LEU 61 CO 0.39 0.38 0.00 1.17 -1.33 0.00 0.00 177.39 178.00 1aca n LYS 62 N -2.81 0.00 -0.93 3.23 4.81 -0.51 0.16 118.16 122.10 1aca n LYS 62 Ca -0.23 0.00 -0.19 0.00 -0.87 0.00 0.00 58.31 57.02 1aca n LYS 62 Cb 1.04 0.00 0.09 0.00 0.02 0.00 0.00 35.03 36.19 1aca n LYS 62 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1aca n GLY 63 N -0.51 4.15 4.02 3.14 0.00 -1.26 -3.59 105.19 111.13 1aca n GLY 63 Ca 0.00 -1.08 -0.21 0.00 0.00 0.00 0.00 46.02 44.73 1aca n GLY 63 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1aca s THR 64 N -2.67 2.17 -0.18 2.61 2.01 0.41 -5.08 115.64 114.92 1aca s THR 64 Ca 0.41 -0.86 -0.12 0.00 0.31 0.00 0.00 61.69 61.42 1aca s THR 64 Cb 0.33 -2.31 -0.05 0.00 0.01 0.00 0.00 72.50 70.48 1aca s THR 64 CO 0.04 0.00 0.24 -0.94 -0.69 0.00 0.00 174.62 173.27 1aca s SER 65 N -4.68 6.34 0.43 3.53 1.04 -1.26 -4.97 113.70 114.12 1aca s SER 65 Ca 0.63 0.39 0.29 0.00 0.48 0.00 0.00 55.95 57.74 1aca s SER 65 Cb -0.06 -2.15 1.41 0.00 0.10 0.00 0.00 66.02 65.32 1aca s SER 65 CO 0.41 0.11 1.62 0.11 0.98 0.00 0.00 173.24 176.47 1aca h LYS 66 N 6.77 0.08 0.03 4.02 1.57 -1.87 -1.86 116.57 125.31 1aca h LYS 66 Ca -0.41 -0.01 -0.00 0.00 -1.87 0.00 0.00 60.65 58.37 1aca h LYS 66 Cb 1.16 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.45 1aca h LYS 66 CO 0.75 0.06 -0.01 0.93 -0.57 0.00 0.00 179.45 180.60 1aca h GLU 67 N 0.09 -0.03 -0.68 3.15 4.39 -1.93 0.01 114.58 119.58 1aca h GLU 67 Ca 0.82 0.00 0.06 0.00 0.34 0.00 0.00 59.36 60.59 1aca h GLU 67 Cb 2.53 0.01 -0.06 0.00 -0.10 0.00 0.00 28.75 31.13 1aca h GLU 67 CO -0.45 0.48 0.37 -0.44 -1.16 0.00 0.00 179.01 177.81 1aca h ASP 68 N -0.57 0.55 -0.69 1.42 3.32 -1.78 0.58 116.42 119.25 1aca h ASP 68 Ca -0.00 0.03 0.07 0.00 0.02 0.00 0.00 57.03 57.15 1aca h ASP 68 Cb 0.53 -0.07 -0.06 0.00 0.22 0.00 0.00 39.33 39.95 1aca h ASP 68 CO 0.01 0.35 0.37 0.00 -1.72 0.00 0.00 179.24 178.25 1aca h ALA 69 N 1.36 0.94 0.50 3.45 0.00 -1.39 -1.67 119.26 122.44 1aca h ALA 69 Ca 0.31 0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.22 1aca h ALA 69 Cb 0.20 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.90 1aca h ALA 69 CO -0.19 0.02 -0.24 0.52 0.00 0.00 0.00 179.25 179.36 1aca h MET 70 N 0.66 -0.64 -0.63 0.00 2.86 0.21 0.41 114.93 117.79 1aca h MET 70 Ca 0.32 0.04 0.06 0.00 -2.06 0.00 0.00 59.70 58.06 1aca h MET 70 Cb 0.25 0.15 -0.08 0.00 0.06 0.00 0.00 31.60 31.98 1aca h MET 70 CO -0.21 -0.40 -0.37 1.63 1.06 0.00 0.00 176.91 178.61 1aca n LYS 71 N -5.35 -0.28 -0.02 1.72 4.76 0.10 0.31 118.16 119.40 1aca n LYS 71 Ca -0.12 1.16 -0.13 0.00 -2.87 0.00 0.00 58.31 56.35 1aca n LYS 71 Cb 0.29 -1.71 -0.09 0.00 -1.84 0.00 0.00 35.03 31.68 1aca n LYS 71 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1aca h ALA 72 N 0.12 0.04 -0.39 7.82 0.00 -1.40 -1.67 119.26 123.78 1aca h ALA 72 Ca 0.10 -0.22 0.04 0.00 0.00 0.00 0.00 54.91 54.83 1aca h ALA 72 Cb 0.26 -0.01 -0.06 0.00 0.00 0.00 0.00 17.79 17.98 1aca h ALA 72 CO -0.60 -0.23 -0.31 -0.92 0.00 0.00 0.00 179.25 177.19 1aca h TYR 73 N -0.33 -0.98 -0.27 0.00 3.20 0.17 0.36 116.97 119.12 1aca h TYR 73 Ca 0.01 0.06 0.03 0.00 3.14 0.00 0.00 58.73 61.97 1aca h TYR 73 Cb 0.44 0.48 -0.05 0.00 1.54 0.00 0.00 36.73 39.13 1aca h TYR 73 CO 0.07 -0.23 -0.38 0.82 -1.64 0.00 0.00 178.16 176.80 1aca h ILE 74 N -0.10 0.00 -0.94 1.81 2.04 -0.18 0.20 117.51 120.33 1aca h ILE 74 Ca 0.06 0.00 0.27 0.00 1.00 0.00 0.00 64.86 66.20 1aca h ILE 74 Cb 0.27 0.00 -0.16 0.00 -0.74 0.00 0.00 36.82 36.18 1aca h ILE 74 CO -0.42 0.00 0.17 0.44 0.00 0.00 0.00 178.15 178.34 1aca h ASP 75 N -0.27 -0.19 -0.29 1.72 5.19 -0.49 0.49 116.42 122.57 1aca h ASP 75 Ca 0.05 0.24 -0.11 0.00 -0.62 0.00 0.00 57.03 56.59 1aca h ASP 75 Cb 0.40 0.37 -0.01 0.00 0.18 0.00 0.00 39.33 40.28 1aca h ASP 75 CO -0.40 -0.28 -0.25 0.50 -3.12 0.00 0.00 179.24 175.69 1aca h LYS 76 N 0.09 0.69 -0.40 3.56 1.63 0.73 -0.30 116.57 122.56 1aca h LYS 76 Ca 0.60 -0.35 0.01 0.00 -0.85 0.00 0.00 60.65 60.07 1aca h LYS 76 Cb 1.29 0.00 -0.02 0.00 -0.60 0.00 0.00 32.23 32.90 1aca h LYS 76 CO -0.79 0.96 0.25 0.28 -3.45 0.00 0.00 179.45 176.69 1aca h VAL 77 N 0.43 1.06 -0.33 2.00 2.07 0.24 -1.73 116.25 119.99 1aca h VAL 77 Ca 0.05 -0.17 0.04 0.00 0.82 0.00 0.00 66.70 67.44 1aca h VAL 77 Cb 0.81 0.52 -0.06 0.00 -1.52 0.00 0.00 31.29 31.04 1aca h VAL 77 CO 0.06 0.09 -0.40 -0.33 0.02 0.00 0.00 177.57 177.02 1aca h GLU 78 N 0.50 -0.24 -0.75 1.57 4.39 0.37 -0.60 114.58 119.81 1aca h GLU 78 Ca 0.16 0.02 0.07 0.00 0.34 0.00 0.00 59.36 59.94 1aca h GLU 78 Cb -0.02 0.06 -0.09 0.00 -0.10 0.00 0.00 28.75 28.60 1aca h GLU 78 CO -0.06 -0.16 -0.44 0.39 -1.16 0.00 0.00 179.01 177.57 1aca n GLU 79 N -4.60 -0.33 -0.27 2.33 1.02 -0.18 -1.48 120.64 117.14 1aca n GLU 79 Ca -0.02 1.31 0.02 0.00 -0.02 0.00 0.00 57.16 58.44 1aca n GLU 79 Cb 0.24 -1.93 0.09 0.00 -0.02 0.00 0.00 31.44 29.82 1aca n GLU 79 CO 0.00 0.00 0.00 -0.07 1.18 0.00 0.00 177.13 178.24 1aca h LEU 80 N 0.00 -0.75 -1.71 -4.62 3.38 -0.34 0.31 115.31 111.58 1aca h LEU 80 Ca 0.12 0.23 0.52 0.00 0.09 0.00 0.00 57.88 58.84 1aca h LEU 80 Cb 0.31 0.49 -0.09 0.00 0.09 0.00 0.00 40.66 41.46 1aca h LEU 80 CO -0.71 -0.26 1.20 1.17 0.09 0.00 0.00 178.44 179.93 1aca n LYS 81 N -5.51 -0.01 -0.13 1.13 4.81 -0.37 -0.60 118.16 117.48 1aca n LYS 81 Ca 0.11 1.07 -0.25 0.00 -0.87 0.00 0.00 58.31 58.37 1aca n LYS 81 Cb 0.39 -2.36 -0.10 0.00 0.02 0.00 0.00 35.03 32.98 1aca n LYS 81 CO 0.00 0.00 0.00 1.63 1.17 0.00 0.00 177.40 180.20 1aca n LYS 82 N -4.05 0.59 -0.24 1.64 4.76 0.05 0.30 118.16 121.22 1aca n LYS 82 Ca 0.41 0.21 -0.01 0.00 -2.87 0.00 0.00 58.31 56.05 1aca n LYS 82 Cb 1.79 -1.48 0.05 0.00 -1.84 0.00 0.00 35.03 33.56 1aca n LYS 82 CO 0.00 0.00 0.00 0.87 -1.37 0.00 0.00 177.40 176.90 1aca h LYS 83 N -0.61 -0.06 0.00 1.97 1.57 -0.67 -3.03 116.57 115.75 1aca h LYS 83 Ca -0.64 0.00 -0.43 0.00 -1.87 0.00 0.00 60.65 57.71 1aca h LYS 83 Cb 1.70 0.01 -0.06 0.00 0.08 0.00 0.00 32.23 33.96 1aca h LYS 83 CO -0.29 -0.04 -2.38 0.66 -0.57 0.00 0.00 179.45 176.83 1aca n TYR 84 N -5.47 0.15 0.00 -1.35 4.01 0.23 -5.09 117.16 109.65 1aca n TYR 84 Ca 0.08 0.06 0.00 0.00 -0.16 0.00 0.00 57.90 57.88 1aca n TYR 84 Cb 0.37 -1.02 0.00 0.00 -0.31 0.00 0.00 39.34 38.38 1aca n TYR 84 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1aca n GLY 85 N 1.38 0.33 0.00 2.72 0.00 -0.40 -4.88 105.19 104.34 1aca n GLY 85 Ca -0.51 -0.65 0.00 0.00 0.00 0.00 0.00 46.02 44.86 1aca n GLY 85 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83