#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hcu s GLY 3 N 0.00 0.58 -0.15 0.00 0.00 -1.26 -4.95 107.32 101.54 3hcu s GLY 3 Ca 0.00 -1.79 -0.08 0.00 0.00 0.00 0.00 44.72 42.85 3hcu s GLY 3 CO 0.00 3.19 0.13 -2.27 0.00 0.00 0.00 173.10 174.15 3hcu s LEU 4 N 8.17 4.30 0.37 0.66 2.96 -1.26 -5.06 118.68 128.82 3hcu s LEU 4 Ca 0.61 0.37 -0.19 0.00 -0.22 0.00 0.00 54.13 54.69 3hcu s LEU 4 Cb -0.04 -2.07 -0.14 0.00 0.50 0.00 0.00 46.19 44.43 3hcu s LEU 4 CO -0.04 0.31 0.07 -2.65 -1.32 0.00 0.00 176.35 172.73 3hcu n PRO 5 N 2.62 0.00 -0.26 0.98 -0.02 -1.26 -4.67 135.00 132.38 3hcu n PRO 5 Ca -0.18 0.00 -0.07 0.00 -2.02 0.00 0.00 63.50 61.23 3hcu n PRO 5 Cb 0.54 -0.91 0.05 0.00 -0.02 0.00 0.00 33.50 33.15 3hcu n PRO 5 CO 0.00 0.00 0.00 0.07 1.98 0.00 0.00 175.50 177.55 3hcu h ARG 6 N 0.29 1.09 -0.35 -0.52 -0.00 -1.98 -1.90 114.38 111.00 3hcu h ARG 6 Ca -0.34 -0.22 0.05 0.00 -0.00 0.00 0.00 59.98 59.48 3hcu h ARG 6 Cb 1.32 -0.17 -0.05 0.00 -0.00 0.00 0.00 29.97 31.08 3hcu h ARG 6 CO 0.43 0.92 0.06 -0.09 -0.00 0.00 0.00 179.97 181.28 3hcu h ARG 7 N 1.04 0.17 -0.65 0.08 2.43 -1.99 0.62 114.38 116.08 3hcu h ARG 7 Ca 0.23 -0.01 -0.08 0.00 -0.81 0.00 0.00 59.98 59.31 3hcu h ARG 7 Cb 0.26 -0.04 -0.03 0.00 -0.42 0.00 0.00 29.97 29.75 3hcu h ARG 7 CO -0.01 0.11 0.08 0.82 -1.51 0.00 0.00 179.97 179.46 3hcu h ILE 8 N 0.17 1.26 -0.28 1.20 2.04 -1.87 0.23 117.51 120.26 3hcu h ILE 8 Ca 0.17 -1.06 -0.01 0.00 1.00 0.00 0.00 64.86 64.96 3hcu h ILE 8 Cb 0.20 0.67 -0.01 0.00 -0.74 0.00 0.00 36.82 36.94 3hcu h ILE 8 CO -0.23 0.39 0.13 0.40 0.00 0.00 0.00 178.15 178.84 3hcu h ILE 9 N 1.01 1.16 -0.04 -0.67 2.04 -0.48 -1.22 117.51 119.30 3hcu h ILE 9 Ca 0.20 -0.45 -0.01 0.00 1.00 0.00 0.00 64.86 65.59 3hcu h ILE 9 Cb 0.46 0.93 -0.00 0.00 -0.74 0.00 0.00 36.82 37.48 3hcu h ILE 9 CO 0.02 0.16 -0.03 0.50 0.00 0.00 0.00 178.15 178.80 3hcu h LYS 10 N 0.32 0.09 -0.68 2.37 3.64 0.31 -2.99 116.57 119.63 3hcu h LYS 10 Ca 0.10 -0.04 0.07 0.00 -1.27 0.00 0.00 60.65 59.50 3hcu h LYS 10 Cb 0.13 -0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 31.91 3hcu h LYS 10 CO -0.01 0.51 0.45 1.49 -2.27 0.00 0.00 179.45 179.62 3hcu h GLU 11 N -0.33 0.67 -0.30 1.90 4.81 -0.90 -2.21 114.58 118.23 3hcu h GLU 11 Ca 0.01 -0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.19 3hcu h GLU 11 Cb 0.49 -0.15 -0.01 0.00 0.63 0.00 0.00 28.75 29.71 3hcu h GLU 11 CO 0.01 0.44 0.14 1.15 -0.73 0.00 0.00 179.01 180.02 3hcu h THR 12 N 0.69 1.16 -0.70 0.32 2.02 -1.18 -2.88 112.91 112.33 3hcu h THR 12 Ca 0.30 -0.46 0.09 0.00 0.77 0.00 0.00 66.41 67.11 3hcu h THR 12 Cb 0.28 0.91 -0.07 0.00 -1.74 0.00 0.00 68.15 67.54 3hcu h THR 12 CO -0.10 0.16 0.34 1.56 0.37 0.00 0.00 175.52 177.86 3hcu h GLN 13 N 0.34 0.57 -0.84 6.66 4.20 -1.25 -2.14 115.11 122.64 3hcu h GLN 13 Ca 0.10 -0.03 -0.02 0.00 0.06 0.00 0.00 58.65 58.76 3hcu h GLN 13 Cb 0.13 -0.13 -0.04 0.00 0.30 0.00 0.00 27.48 27.74 3hcu h GLN 13 CO -0.01 0.37 0.46 -0.09 -0.67 0.00 0.00 178.83 178.89 3hcu h ARG 14 N 0.58 1.17 -0.02 1.46 9.65 -1.35 0.21 114.38 126.07 3hcu h ARG 14 Ca 0.34 -0.13 -0.01 0.00 -1.10 0.00 0.00 59.98 59.08 3hcu h ARG 14 Cb 0.37 -0.23 -0.00 0.00 -1.39 0.00 0.00 29.97 28.72 3hcu h ARG 14 CO -0.27 0.86 -0.02 -0.07 2.80 0.00 0.00 179.97 183.26 3hcu h LEU 15 N 1.17 0.06 -1.56 3.80 3.38 -1.20 0.55 115.31 121.51 3hcu h LEU 15 Ca 0.30 -0.48 -0.03 0.00 0.09 0.00 0.00 57.88 57.75 3hcu h LEU 15 Cb 0.03 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 40.75 3hcu h LEU 15 CO -0.05 0.53 -0.06 -0.07 0.09 0.00 0.00 178.44 178.89 3hcu h LEU 16 N -0.41 0.19 0.34 1.67 4.07 -1.34 0.61 115.31 120.44 3hcu h LEU 16 Ca 0.00 -0.03 -0.02 0.00 0.08 0.00 0.00 57.88 57.92 3hcu h LEU 16 Cb 0.52 -0.05 0.00 0.00 1.08 0.00 0.00 40.66 42.21 3hcu h LEU 16 CO 0.01 0.29 -0.16 0.00 -1.08 0.00 0.00 178.44 177.49 3hcu h ALA 17 N 1.74 -0.51 -2.29 1.53 0.00 -0.37 -3.38 119.26 115.98 3hcu h ALA 17 Ca 0.05 -0.10 -0.65 0.00 0.00 0.00 0.00 54.91 54.20 3hcu h ALA 17 Cb 0.24 0.18 -0.39 0.00 0.00 0.00 0.00 17.79 17.82 3hcu h ALA 17 CO 0.01 -0.47 -0.27 -1.91 0.00 0.00 0.00 179.25 176.60 3hcu n GLU 18 N -4.73 2.86 -1.66 0.00 2.13 0.19 -5.07 120.64 114.36 3hcu n GLU 18 Ca -0.06 -4.62 -0.41 0.00 0.66 0.00 0.00 57.16 52.74 3hcu n GLU 18 Cb 0.18 -2.33 0.02 0.00 0.27 0.00 0.00 31.44 29.58 3hcu n GLU 18 CO 0.00 0.00 0.00 -0.35 -0.41 0.00 0.00 177.13 176.37 3hcu n PRO 19 N 1.19 1.58 -2.34 5.31 -0.04 0.20 -4.67 135.00 136.21 3hcu n PRO 19 Ca 0.27 0.57 -0.41 0.00 -0.04 0.00 0.00 63.50 63.89 3hcu n PRO 19 Cb 0.38 -2.22 -0.03 0.00 -0.04 0.00 0.00 33.50 31.59 3hcu n PRO 19 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 3hcu s VAL 20 N -1.26 3.47 0.29 0.52 1.01 -1.26 -4.96 120.40 118.21 3hcu s VAL 20 Ca 0.64 1.26 -0.30 0.00 0.00 0.00 0.00 61.98 63.57 3hcu s VAL 20 Cb -0.52 -3.80 -0.12 0.00 0.00 0.00 0.00 36.38 31.94 3hcu s VAL 20 CO 0.56 0.21 1.56 -2.65 0.00 0.00 0.00 175.10 174.78 3hcu n PRO 21 N 2.36 2.59 -0.97 2.72 -0.02 -1.26 -1.75 135.00 138.66 3hcu n PRO 21 Ca 0.04 0.92 0.00 0.00 -2.02 0.00 0.00 63.50 62.44 3hcu n PRO 21 Cb 0.44 -2.68 0.00 0.00 -0.02 0.00 0.00 33.50 31.24 3hcu n PRO 21 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3hcu n GLY 22 N 2.13 0.85 3.04 -1.23 0.00 -1.26 -5.00 105.19 103.71 3hcu n GLY 22 Ca 0.09 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.89 3hcu n GLY 22 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3hcu s ILE 23 N -3.47 0.99 -0.12 -0.61 1.01 -0.72 -1.54 121.20 116.75 3hcu s ILE 23 Ca 0.00 -0.46 0.02 0.00 0.00 0.00 0.00 60.65 60.21 3hcu s ILE 23 Cb 0.00 -0.87 0.01 0.00 0.01 0.00 0.00 42.46 41.61 3hcu s ILE 23 CO 0.00 0.30 -0.18 -0.54 0.00 0.00 0.00 174.94 174.52 3hcu s LYS 24 N 0.23 2.55 -0.14 2.79 1.02 -0.08 -4.31 119.74 121.79 3hcu s LYS 24 Ca -0.05 -0.68 -0.07 0.00 0.02 0.00 0.00 55.97 55.19 3hcu s LYS 24 Cb -0.10 -2.09 0.06 0.00 -0.52 0.00 0.00 37.83 35.18 3hcu s LYS 24 CO 0.01 -0.02 0.32 0.00 -0.92 0.00 0.00 175.35 174.75 3hcu s ALA 25 N 0.85 -0.79 0.10 5.17 0.00 -1.26 -0.03 121.76 125.80 3hcu s ALA 25 Ca -0.08 1.22 0.06 0.00 0.00 0.00 0.00 51.96 53.16 3hcu s ALA 25 Cb -0.15 -0.90 -0.03 0.00 0.00 0.00 0.00 23.12 22.04 3hcu s ALA 25 CO -0.00 -0.38 -0.15 -1.21 0.00 0.00 0.00 175.76 174.01 3hcu s GLU 26 N 1.72 0.97 0.83 0.00 0.41 -1.01 -4.75 118.70 116.87 3hcu s GLU 26 Ca -0.06 -1.12 -0.11 0.00 -0.41 0.00 0.00 54.97 53.26 3hcu s GLU 26 Cb -0.10 -0.96 0.09 0.00 -1.78 0.00 0.00 34.13 31.37 3hcu s GLU 26 CO -0.10 0.20 1.09 -2.14 -0.49 0.00 0.00 175.26 173.82 3hcu s PRO 27 N -2.21 1.80 0.06 0.39 0.02 -1.26 -0.73 135.00 133.07 3hcu s PRO 27 Ca 0.05 0.93 -0.31 0.00 0.02 0.00 0.00 61.00 61.69 3hcu s PRO 27 Cb -0.08 -1.86 -0.06 0.00 0.02 0.00 0.00 34.50 32.52 3hcu s PRO 27 CO 0.03 -1.89 1.22 0.34 -0.33 0.00 0.00 177.00 176.36 3hcu s ASP 28 N -3.49 7.06 0.00 2.53 3.68 0.13 -4.72 116.67 121.84 3hcu s ASP 28 Ca 0.62 2.02 0.03 0.00 2.13 0.00 0.00 52.55 57.35 3hcu s ASP 28 Cb -0.17 -2.58 0.18 0.00 -1.45 0.00 0.00 42.92 38.90 3hcu s ASP 28 CO 0.56 -0.49 0.51 -0.62 0.13 0.00 0.00 175.17 175.26 3hcu n GLU 29 N 4.05 0.18 0.00 4.34 4.71 -1.26 -1.74 120.64 130.92 3hcu n GLU 29 Ca 0.09 0.00 0.00 0.00 -0.01 0.00 0.00 57.16 57.24 3hcu n GLU 29 Cb 0.46 -1.26 0.00 0.00 -1.01 0.00 0.00 31.44 29.63 3hcu n GLU 29 CO 0.00 0.00 0.00 0.43 0.09 0.00 0.00 177.13 177.65 3hcu n SER 30 N -0.76 0.05 -3.15 1.62 7.64 -1.26 -5.02 113.62 112.74 3hcu n SER 30 Ca 0.02 -0.30 0.05 0.00 1.01 0.00 0.00 58.87 59.65 3hcu n SER 30 Cb 0.01 0.36 -0.00 0.00 -1.01 0.00 0.00 64.21 63.57 3hcu n SER 30 CO 0.00 0.00 0.00 0.21 -3.01 0.00 0.00 175.04 172.24 3hcu s ASN 31 N -0.36 -0.69 0.57 6.43 3.04 -0.71 -5.05 114.94 118.17 3hcu s ASN 31 Ca 0.00 0.10 0.30 0.00 0.04 0.00 0.00 52.86 53.31 3hcu s ASN 31 Cb 0.00 1.45 1.45 0.00 -1.54 0.00 0.00 41.25 42.61 3hcu s ASN 31 CO 0.00 -0.13 1.85 0.00 -3.04 0.00 0.00 177.10 175.78 3hcu h ALA 32 N 7.47 2.55 0.00 1.71 0.00 -1.94 0.43 119.26 129.47 3hcu h ALA 32 Ca -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.81 3hcu h ALA 32 Cb 1.18 0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.02 3hcu h ALA 32 CO -0.04 -0.99 0.00 0.54 0.00 0.00 0.00 179.25 178.76 3hcu n ARG 33 N -3.92 0.05 -4.49 0.00 1.74 -1.26 -4.59 116.66 104.19 3hcu n ARG 33 Ca 0.14 0.27 -0.34 0.00 -0.77 0.00 0.00 57.85 57.15 3hcu n ARG 33 Cb 0.88 -1.50 -0.10 0.00 -1.02 0.00 0.00 32.46 30.72 3hcu n ARG 33 CO 0.00 0.00 0.00 0.71 -1.52 0.00 0.00 177.63 176.82 3hcu s TYR 34 N -2.86 3.03 0.02 -1.55 2.02 0.14 0.11 117.35 118.26 3hcu s TYR 34 Ca 0.07 0.08 0.04 0.00 -0.37 0.00 0.00 57.07 56.90 3hcu s TYR 34 Cb 0.07 -1.73 -0.02 0.00 -0.40 0.00 0.00 41.96 39.89 3hcu s TYR 34 CO 0.19 0.40 -0.14 -0.06 -1.57 0.00 0.00 175.55 174.37 3hcu s PHE 35 N -0.88 1.19 -0.41 2.71 0.08 0.18 0.17 117.98 121.02 3hcu s PHE 35 Ca 0.14 -0.31 -0.08 0.00 0.12 0.00 0.00 56.93 56.79 3hcu s PHE 35 Cb -0.11 -0.72 0.08 0.00 -0.57 0.00 0.00 43.02 41.69 3hcu s PHE 35 CO 0.03 0.02 0.24 -1.01 -0.10 0.00 0.00 175.22 174.40 3hcu s HIS 36 N -0.68 3.35 -0.09 0.36 3.76 0.10 -2.08 115.29 120.00 3hcu s HIS 36 Ca 0.02 -1.59 -0.04 0.00 -0.15 0.00 0.00 55.06 53.31 3hcu s HIS 36 Cb -0.07 -2.91 -0.04 0.00 1.11 0.00 0.00 32.58 30.67 3hcu s HIS 36 CO 0.01 -0.85 0.06 0.08 -0.85 0.00 0.00 174.74 173.19 3hcu s VAL 37 N 1.40 4.79 -0.10 -0.90 1.01 -0.29 -2.39 120.40 123.92 3hcu s VAL 37 Ca 0.03 -0.08 -0.00 0.00 0.00 0.00 0.00 61.98 61.92 3hcu s VAL 37 Cb -0.23 -3.05 0.02 0.00 0.00 0.00 0.00 36.38 33.12 3hcu s VAL 37 CO 0.02 0.60 -0.07 -0.69 0.00 0.00 0.00 175.10 174.95 3hcu s VAL 38 N -0.96 0.94 -0.14 2.92 1.01 0.95 0.03 120.40 125.16 3hcu s VAL 38 Ca 0.14 -0.25 0.03 0.00 0.00 0.00 0.00 61.98 61.91 3hcu s VAL 38 Cb -0.12 -0.96 0.01 0.00 0.00 0.00 0.00 36.38 35.31 3hcu s VAL 38 CO 0.04 0.35 -0.22 -0.63 0.00 0.00 0.00 175.10 174.63 3hcu s ILE 39 N 1.63 2.07 0.01 2.22 1.01 0.65 -0.90 121.20 127.89 3hcu s ILE 39 Ca 0.03 -0.98 -0.30 0.00 0.00 0.00 0.00 60.65 59.40 3hcu s ILE 39 Cb -0.13 -1.82 -0.03 0.00 0.01 0.00 0.00 42.46 40.48 3hcu s ILE 39 CO -0.07 0.55 1.03 0.00 0.00 0.00 0.00 174.94 176.46 3hcu s ALA 40 N 0.77 3.23 0.03 9.38 0.00 -0.59 -1.25 121.76 133.33 3hcu s ALA 40 Ca -0.08 0.60 -0.34 0.00 0.00 0.00 0.00 51.96 52.14 3hcu s ALA 40 Cb -0.16 -3.37 -0.13 0.00 0.00 0.00 0.00 23.12 19.46 3hcu s ALA 40 CO -0.01 -0.31 1.74 0.41 0.00 0.00 0.00 175.76 177.59 3hcu n GLY 41 N 2.99 1.31 3.46 0.00 0.00 0.20 -4.91 105.19 108.24 3hcu n GLY 41 Ca 0.07 0.76 -0.36 0.00 0.00 0.00 0.00 46.02 46.49 3hcu n GLY 41 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3hcu n PRO 42 N 5.11 0.31 -2.95 1.61 -0.02 -1.26 -4.07 135.00 133.74 3hcu n PRO 42 Ca 0.20 0.14 -0.32 0.00 -2.02 0.00 0.00 63.50 61.50 3hcu n PRO 42 Cb 0.29 -1.81 -0.06 0.00 -0.02 0.00 0.00 33.50 31.90 3hcu n PRO 42 CO 0.00 0.00 0.00 -0.65 1.98 0.00 0.00 175.50 176.83 3hcu s GLN 43 N -2.70 4.06 0.00 -0.52 -1.52 -1.26 -3.34 119.66 114.38 3hcu s GLN 43 Ca 0.66 0.83 0.00 0.00 -1.95 0.00 0.00 55.36 54.90 3hcu s GLN 43 Cb -0.36 -2.32 0.00 0.00 -0.22 0.00 0.00 33.01 30.12 3hcu s GLN 43 CO 0.58 0.04 0.00 -0.25 -0.25 0.00 0.00 175.29 175.41 3hcu n ASP 44 N -0.63 0.00 -4.91 5.90 9.92 -1.26 -4.96 116.55 120.61 3hcu n ASP 44 Ca 0.05 0.00 -0.27 0.00 -0.53 0.00 0.00 54.79 54.04 3hcu n ASP 44 Cb 0.54 -0.24 0.00 0.00 -0.64 0.00 0.00 41.12 40.77 3hcu n ASP 44 CO 0.00 0.00 0.00 -0.94 0.13 0.00 0.00 177.20 176.39 3hcu s SER 45 N -2.55 6.20 0.42 -2.24 1.04 -1.22 -4.96 113.70 110.39 3hcu s SER 45 Ca 0.00 0.87 0.29 0.00 0.48 0.00 0.00 55.95 57.59 3hcu s SER 45 Cb 0.00 -2.18 1.48 0.00 0.10 0.00 0.00 66.02 65.43 3hcu s SER 45 CO 0.00 -0.61 1.88 -0.65 0.98 0.00 0.00 173.24 174.84 3hcu h PRO 46 N 0.22 0.00 -0.63 4.02 0.11 -1.86 -1.42 132.00 132.44 3hcu h PRO 46 Ca -0.47 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 65.60 3hcu h PRO 46 Cb 1.21 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.30 3hcu h PRO 46 CO 0.61 0.00 0.05 1.19 -0.21 0.00 0.00 178.00 179.64 3hcu n PHE 47 N -2.54 2.07 -1.70 0.65 3.01 -1.26 -3.68 117.46 114.01 3hcu n PHE 47 Ca -0.01 -0.77 -0.43 0.00 1.01 0.00 0.00 57.45 57.25 3hcu n PHE 47 Cb 0.10 -0.53 -0.03 0.00 -0.01 0.00 0.00 39.48 39.01 3hcu n PHE 47 CO 0.00 0.00 0.00 -1.91 1.01 0.00 0.00 176.76 175.86 3hcu n GLU 48 N 0.47 2.71 -1.44 -1.08 2.13 -0.54 -2.77 120.64 120.12 3hcu n GLU 48 Ca 0.29 0.98 0.00 0.00 0.66 0.00 0.00 57.16 59.09 3hcu n GLU 48 Cb 1.19 -2.85 0.00 0.00 0.27 0.00 0.00 31.44 30.05 3hcu n GLU 48 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3hcu n GLY 49 N 4.07 0.63 3.20 8.31 0.00 -1.26 -4.99 105.19 115.16 3hcu n GLY 49 Ca 0.17 -0.76 -0.19 0.00 0.00 0.00 0.00 46.02 45.24 3hcu n GLY 49 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3hcu s GLY 50 N -2.81 0.95 -0.26 -0.02 0.00 -1.12 -4.73 107.32 99.33 3hcu s GLY 50 Ca 0.00 -1.10 -0.04 0.00 0.00 0.00 0.00 44.72 43.58 3hcu s GLY 50 CO 0.00 -1.13 -0.01 -0.51 0.00 0.00 0.00 173.10 171.45 3hcu s THR 51 N -1.51 3.34 -0.13 0.90 -4.23 0.44 -0.63 115.64 113.82 3hcu s THR 51 Ca 0.02 -0.80 -0.05 0.00 -1.18 0.00 0.00 61.69 59.68 3hcu s THR 51 Cb -0.09 -2.67 -0.04 0.00 1.34 0.00 0.00 72.50 71.05 3hcu s THR 51 CO 0.03 0.21 0.05 -0.36 -0.54 0.00 0.00 174.62 174.01 3hcu s PHE 52 N 1.42 3.29 -0.12 3.99 0.40 -0.38 -4.73 117.98 121.84 3hcu s PHE 52 Ca 0.02 0.22 -0.04 0.00 -0.60 0.00 0.00 56.93 56.53 3hcu s PHE 52 Cb -0.16 -1.93 -0.03 0.00 0.51 0.00 0.00 43.02 41.41 3hcu s PHE 52 CO -0.02 0.41 0.03 0.15 0.70 0.00 0.00 175.22 176.49 3hcu s LYS 53 N -0.47 3.35 0.11 0.44 1.02 -1.26 -0.25 119.74 122.69 3hcu s LYS 53 Ca 0.10 -0.37 0.03 0.00 0.02 0.00 0.00 55.97 55.75 3hcu s LYS 53 Cb -0.12 -2.95 -0.04 0.00 -0.52 0.00 0.00 37.83 34.20 3hcu s LYS 53 CO 0.02 0.56 -0.09 -0.51 -0.92 0.00 0.00 175.35 174.41 3hcu s LEU 54 N -0.46 2.47 -0.16 3.17 1.02 0.10 0.14 118.68 124.96 3hcu s LEU 54 Ca 0.09 -0.92 0.02 0.00 0.02 0.00 0.00 54.13 53.33 3hcu s LEU 54 Cb -0.12 -0.25 0.02 0.00 0.02 0.00 0.00 46.19 45.85 3hcu s LEU 54 CO 0.02 -0.34 -0.21 -0.70 0.02 0.00 0.00 176.35 175.15 3hcu s GLU 55 N -3.35 2.97 -0.15 1.70 2.12 0.47 -1.13 118.70 121.32 3hcu s GLU 55 Ca 0.10 -0.83 -0.02 0.00 0.36 0.00 0.00 54.97 54.59 3hcu s GLU 55 Cb 0.01 -2.48 -0.02 0.00 0.26 0.00 0.00 34.13 31.90 3hcu s GLU 55 CO -0.01 -0.12 -0.09 -1.17 -0.54 0.00 0.00 175.26 173.34 3hcu s LEU 56 N 1.07 2.95 -0.02 2.70 0.20 -0.88 -1.66 118.68 123.03 3hcu s LEU 56 Ca -0.01 -0.25 0.05 0.00 0.69 0.00 0.00 54.13 54.61 3hcu s LEU 56 Cb -0.14 -1.69 -0.01 0.00 -0.43 0.00 0.00 46.19 43.92 3hcu s LEU 56 CO -0.07 0.16 -0.18 0.12 -0.29 0.00 0.00 176.35 176.09 3hcu s PHE 57 N 0.42 1.64 -0.45 5.38 5.36 0.39 0.50 117.98 131.22 3hcu s PHE 57 Ca -0.07 -0.37 -0.14 0.00 -0.96 0.00 0.00 56.93 55.39 3hcu s PHE 57 Cb -0.15 -1.07 0.07 0.00 -0.34 0.00 0.00 43.02 41.52 3hcu s PHE 57 CO 0.04 -0.08 0.35 -0.51 -1.46 0.00 0.00 175.22 173.56 3hcu s LEU 58 N -0.25 5.43 1.15 6.12 1.43 0.12 -0.96 118.68 131.71 3hcu s LEU 58 Ca 0.03 -1.32 -0.16 0.00 -1.03 0.00 0.00 54.13 51.65 3hcu s LEU 58 Cb -0.09 -2.13 0.20 0.00 0.03 0.00 0.00 46.19 44.21 3hcu s LEU 58 CO 0.00 -0.59 0.53 -2.65 0.23 0.00 0.00 176.35 173.87 3hcu n PRO 59 N 5.12 -2.03 -0.22 1.29 -0.02 -1.26 -4.87 135.00 133.02 3hcu n PRO 59 Ca -0.12 -0.57 -0.05 0.00 -2.02 0.00 0.00 63.50 60.74 3hcu n PRO 59 Cb 0.44 -1.94 0.10 0.00 -0.02 0.00 0.00 33.50 32.08 3hcu n PRO 59 CO 0.00 0.00 0.00 0.93 1.98 0.00 0.00 175.50 178.41 3hcu h GLU 60 N -2.38 1.04 0.00 -0.52 4.39 -1.98 -2.65 114.58 112.48 3hcu h GLU 60 Ca -0.58 -0.23 0.00 0.00 0.34 0.00 0.00 59.36 58.90 3hcu h GLU 60 Cb 1.34 -0.15 0.00 0.00 -0.10 0.00 0.00 28.75 29.84 3hcu h GLU 60 CO 0.44 0.91 0.00 -1.91 -1.16 0.00 0.00 179.01 177.29 3hcu n GLU 61 N -4.25 0.76 -2.10 2.33 2.13 -1.26 -4.84 120.64 113.40 3hcu n GLU 61 Ca 0.05 0.00 -0.38 0.00 0.66 0.00 0.00 57.16 57.50 3hcu n GLU 61 Cb 0.24 -1.50 0.00 0.00 0.27 0.00 0.00 31.44 30.45 3hcu n GLU 61 CO 0.00 0.00 0.00 -0.47 -0.41 0.00 0.00 177.13 176.25 3hcu s TYR 62 N -2.05 2.71 -1.73 4.31 5.04 -1.00 0.43 117.35 125.06 3hcu s TYR 62 Ca 0.37 1.48 0.02 0.00 -2.44 0.00 0.00 57.07 56.50 3hcu s TYR 62 Cb 0.17 -3.53 0.08 0.00 0.35 0.00 0.00 41.96 39.03 3hcu s TYR 62 CO 0.30 -1.96 0.96 -0.35 -1.34 0.00 0.00 175.55 173.16 3hcu n PRO 63 N -0.55 1.26 -0.05 4.97 -0.04 -1.26 -4.82 135.00 134.51 3hcu n PRO 63 Ca 0.08 -0.32 -0.15 0.00 -0.04 0.00 0.00 63.50 63.06 3hcu n PRO 63 Cb 0.47 -1.19 -0.07 0.00 -0.04 0.00 0.00 33.50 32.66 3hcu n PRO 63 CO 0.00 0.00 0.00 0.52 -0.04 0.00 0.00 175.50 175.98 3hcu h MET 64 N 0.49 0.59 -5.89 0.54 2.86 -0.37 -3.18 114.93 109.98 3hcu h MET 64 Ca 0.00 -0.42 -0.63 0.00 -2.06 0.00 0.00 59.70 56.59 3hcu h MET 64 Cb 0.25 0.07 -0.05 0.00 0.06 0.00 0.00 31.60 31.93 3hcu h MET 64 CO 0.01 1.04 -0.50 0.00 1.06 0.00 0.00 176.91 178.52 3hcu s ALA 65 N -3.91 3.96 0.63 6.32 0.00 -0.64 -4.64 121.76 123.48 3hcu s ALA 65 Ca -0.12 -0.82 -0.16 0.00 0.00 0.00 0.00 51.96 50.86 3hcu s ALA 65 Cb 0.07 -1.82 -0.02 0.00 0.00 0.00 0.00 23.12 21.35 3hcu s ALA 65 CO 0.83 0.79 1.11 0.00 0.00 0.00 0.00 175.76 178.49 3hcu s ALA 66 N -1.42 2.54 0.09 0.00 0.00 -1.26 -4.07 121.76 117.64 3hcu s ALA 66 Ca 0.31 0.60 -0.30 0.00 0.00 0.00 0.00 51.96 52.57 3hcu s ALA 66 Cb -0.13 -3.32 -0.06 0.00 0.00 0.00 0.00 23.12 19.61 3hcu s ALA 66 CO 0.24 -1.13 1.10 -2.14 0.00 0.00 0.00 175.76 173.83 3hcu s PRO 67 N -3.91 4.54 -0.05 0.00 0.02 -1.26 -4.58 135.00 129.76 3hcu s PRO 67 Ca 0.68 1.65 -0.24 0.00 0.02 0.00 0.00 61.00 63.11 3hcu s PRO 67 Cb -0.21 -3.35 -0.04 0.00 0.02 0.00 0.00 34.50 30.92 3hcu s PRO 67 CO 0.38 -0.06 0.73 0.15 -0.33 0.00 0.00 177.00 177.87 3hcu s LYS 68 N 0.46 4.45 0.08 5.54 1.02 -0.13 -4.89 119.74 126.27 3hcu s LYS 68 Ca 0.53 0.94 0.07 0.00 0.02 0.00 0.00 55.97 57.53 3hcu s LYS 68 Cb -0.27 -3.44 -0.03 0.00 -0.52 0.00 0.00 37.83 33.57 3hcu s LYS 68 CO 0.31 0.08 -0.18 0.08 -0.92 0.00 0.00 175.35 174.72 3hcu s VAL 69 N 0.71 1.44 -0.11 3.17 1.01 -1.26 -0.46 120.40 124.90 3hcu s VAL 69 Ca 0.39 -1.37 -0.15 0.00 0.00 0.00 0.00 61.98 60.84 3hcu s VAL 69 Cb -0.18 -1.33 0.04 0.00 0.00 0.00 0.00 36.38 34.91 3hcu s VAL 69 CO 0.19 -0.08 0.40 -0.60 0.00 0.00 0.00 175.10 175.01 3hcu s ARG 70 N -1.69 0.55 0.29 2.72 3.52 -0.66 -3.92 118.95 119.76 3hcu s ARG 70 Ca 0.03 0.37 -0.27 0.00 -0.13 0.00 0.00 55.73 55.73 3hcu s ARG 70 Cb -0.10 0.26 -0.10 0.00 -1.56 0.00 0.00 34.95 33.46 3hcu s ARG 70 CO 0.03 -0.10 0.93 -0.06 -0.81 0.00 0.00 175.30 175.29 3hcu s PHE 71 N -0.22 3.79 -0.22 5.12 0.40 0.21 -0.40 117.98 126.66 3hcu s PHE 71 Ca -0.04 1.82 0.09 0.00 -0.60 0.00 0.00 56.93 58.20 3hcu s PHE 71 Cb -0.03 -2.93 -0.19 0.00 0.51 0.00 0.00 43.02 40.37 3hcu s PHE 71 CO 0.02 0.30 -0.09 -1.33 0.70 0.00 0.00 175.22 174.82 3hcu n MET 72 N 0.89 0.75 -2.94 0.44 2.81 0.37 -4.43 117.12 115.01 3hcu n MET 72 Ca 0.00 0.07 -0.40 0.00 -1.81 0.00 0.00 57.70 55.56 3hcu n MET 72 Cb 0.49 -1.49 -0.04 0.00 -0.71 0.00 0.00 33.22 31.47 3hcu n MET 72 CO 0.00 0.00 0.00 0.99 1.51 0.00 0.00 175.97 178.47 3hcu s THR 73 N -2.47 4.98 0.61 2.03 2.01 -1.06 -4.96 115.64 116.78 3hcu s THR 73 Ca -0.22 1.63 -0.18 0.00 0.31 0.00 0.00 61.69 63.23 3hcu s THR 73 Cb 0.07 -4.13 -0.04 0.00 0.01 0.00 0.00 72.50 68.41 3hcu s THR 73 CO 0.66 0.20 0.98 1.17 -0.69 0.00 0.00 174.62 176.95 3hcu n LYS 74 N 3.96 0.88 -3.61 4.92 4.81 -1.26 -4.86 118.16 122.99 3hcu n LYS 74 Ca 0.01 0.34 -0.14 0.00 -0.87 0.00 0.00 58.31 57.66 3hcu n LYS 74 Cb 0.51 -2.20 -0.07 0.00 0.02 0.00 0.00 35.03 33.30 3hcu n LYS 74 CO 0.00 0.00 0.00 -1.50 1.17 0.00 0.00 177.40 177.07 3hcu s ILE 75 N -1.52 0.00 -0.48 3.15 2.07 -1.26 -4.81 121.20 118.35 3hcu s ILE 75 Ca 0.77 0.00 -0.13 0.00 -1.41 0.00 0.00 60.65 59.88 3hcu s ILE 75 Cb -0.41 -1.00 0.10 0.00 0.13 0.00 0.00 42.46 41.28 3hcu s ILE 75 CO 0.46 0.00 0.39 -0.47 -1.91 0.00 0.00 174.94 173.41 3hcu s TYR 76 N 0.09 3.30 -0.18 3.50 5.04 -1.26 -4.94 117.35 122.90 3hcu s TYR 76 Ca -0.01 -1.37 -0.15 0.00 -2.44 0.00 0.00 57.07 53.11 3hcu s TYR 76 Cb -0.04 -3.40 0.05 0.00 0.35 0.00 0.00 41.96 38.92 3hcu s TYR 76 CO 0.01 -0.92 0.48 -1.58 -1.34 0.00 0.00 175.55 172.20 3hcu s HIS 77 N 1.52 -0.59 -0.39 4.97 2.46 -1.26 -4.67 115.29 117.33 3hcu s HIS 77 Ca 0.04 1.35 0.11 0.00 0.47 0.00 0.00 55.06 57.02 3hcu s HIS 77 Cb -0.26 0.24 0.57 0.00 -0.13 0.00 0.00 32.58 33.00 3hcu s HIS 77 CO 0.03 -0.30 1.26 -0.35 -2.47 0.00 0.00 174.74 172.91 3hcu n PRO 78 N 3.33 0.07 -0.23 2.88 -0.04 -1.26 -1.95 135.00 137.80 3hcu n PRO 78 Ca -0.17 0.53 0.08 0.00 -0.04 0.00 0.00 63.50 63.90 3hcu n PRO 78 Cb 0.56 -1.85 0.21 0.00 -0.04 0.00 0.00 33.50 32.38 3hcu n PRO 78 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 3hcu n ASN 79 N -1.86 3.24 -3.97 3.54 4.13 -1.26 -2.01 115.26 117.07 3hcu n ASN 79 Ca -0.01 -1.98 -0.14 0.00 1.68 0.00 0.00 54.58 54.14 3hcu n ASN 79 Cb 0.14 -0.31 -0.13 0.00 -1.54 0.00 0.00 39.78 37.94 3hcu n ASN 79 CO 0.00 0.00 0.00 0.68 0.28 0.00 0.00 177.26 178.22 3hcu s VAL 80 N -1.02 0.34 0.49 2.41 -7.23 -0.82 0.09 120.40 114.66 3hcu s VAL 80 Ca 0.32 -0.50 -0.02 0.00 -1.81 0.00 0.00 61.98 59.97 3hcu s VAL 80 Cb 0.17 -0.35 0.10 0.00 0.56 0.00 0.00 36.38 36.86 3hcu s VAL 80 CO 0.22 -0.11 0.67 0.47 -0.31 0.00 0.00 175.10 176.04 3hcu n ASP 81 N 2.41 0.72 0.20 4.85 10.43 -0.54 -4.63 116.55 129.98 3hcu n ASP 81 Ca -0.17 -1.65 0.04 0.00 2.57 0.00 0.00 54.79 55.59 3hcu n ASP 81 Cb 0.57 -0.45 0.41 0.00 1.84 0.00 0.00 41.12 43.49 3hcu n ASP 81 CO 0.00 0.00 0.00 0.11 -1.07 0.00 0.00 177.20 176.24 3hcu h LYS 82 N 0.00 0.00 -0.00 -1.24 6.56 -1.93 -1.54 116.57 118.41 3hcu h LYS 82 Ca -0.22 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.37 3hcu h LYS 82 Cb 0.77 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.43 3hcu h LYS 82 CO 0.22 0.33 -0.00 1.28 -2.06 0.00 0.00 179.45 179.21 3hcu n LEU 83 N -3.96 0.01 0.00 2.94 7.99 -1.26 -4.88 117.00 117.84 3hcu n LEU 83 Ca -0.02 0.29 0.00 0.00 -0.01 0.00 0.00 56.01 56.27 3hcu n LEU 83 Cb 0.39 -0.29 0.00 0.00 -0.11 0.00 0.00 43.42 43.41 3hcu n LEU 83 CO 0.37 0.00 0.00 0.61 -1.51 0.00 0.00 177.39 176.86 3hcu n GLY 84 N 1.29 0.74 3.76 -0.72 0.00 -0.58 -4.76 105.19 104.92 3hcu n GLY 84 Ca 0.14 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.75 3hcu n GLY 84 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 3hcu s ARG 85 N -0.57 4.55 -0.18 1.61 3.03 -1.26 0.64 118.95 126.77 3hcu s ARG 85 Ca 0.00 1.91 -0.17 0.00 2.03 0.00 0.00 55.73 59.51 3hcu s ARG 85 Cb 0.00 -3.17 -0.04 0.00 -1.03 0.00 0.00 34.95 30.71 3hcu s ARG 85 CO 0.00 0.06 0.43 0.42 -1.13 0.00 0.00 175.30 175.08 3hcu s ILE 86 N -0.91 5.19 -0.67 4.99 1.01 -1.25 -1.47 121.20 128.09 3hcu s ILE 86 Ca 0.47 0.79 -0.17 0.00 0.00 0.00 0.00 60.65 61.75 3hcu s ILE 86 Cb -0.34 -3.76 0.15 0.00 0.01 0.00 0.00 42.46 38.52 3hcu s ILE 86 CO 0.43 0.27 0.69 0.00 0.00 0.00 0.00 174.94 176.32 3hcu s LEU 88 N 1.64 1.78 0.11 0.00 0.20 -1.26 -4.80 118.68 116.35 3hcu s LEU 88 Ca 0.12 -0.10 -0.29 0.00 0.69 0.00 0.00 54.13 54.55 3hcu s LEU 88 Cb -0.21 -0.31 -0.09 0.00 -0.43 0.00 0.00 46.19 45.15 3hcu s LEU 88 CO -0.00 0.02 1.61 0.44 -0.29 0.00 0.00 176.35 178.13 3hcu h ASP 89 N 6.38 -1.01 0.00 3.68 5.19 -1.96 -2.25 116.42 126.46 3hcu h ASP 89 Ca -0.32 0.11 0.00 0.00 -0.62 0.00 0.00 57.03 56.20 3hcu h ASP 89 Cb 1.18 0.38 0.00 0.00 0.18 0.00 0.00 39.33 41.06 3hcu h ASP 89 CO 0.49 -0.44 0.31 -0.29 -3.12 0.00 0.00 179.24 176.19 3hcu h ILE 90 N -0.60 0.00 -0.02 0.35 2.10 -1.94 0.28 117.51 117.67 3hcu h ILE 90 Ca 0.02 0.00 0.00 0.00 1.08 0.00 0.00 64.86 65.96 3hcu h ILE 90 Cb 0.62 0.34 0.00 0.00 -1.09 0.00 0.00 36.82 36.69 3hcu h ILE 90 CO -0.18 0.00 -0.22 0.18 -1.08 0.00 0.00 178.15 176.84 3hcu n LEU 91 N -2.18 2.21 0.00 2.19 4.32 -0.86 -3.60 117.00 119.08 3hcu n LEU 91 Ca -0.01 -0.87 0.00 0.00 -0.02 0.00 0.00 56.01 55.11 3hcu n LEU 91 Cb 0.33 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.13 3hcu n LEU 91 CO 0.07 0.40 0.00 1.17 -1.22 0.00 0.00 177.39 177.81 3hcu n LYS 92 N 0.47 0.00 0.02 3.23 4.81 0.97 -4.76 118.16 122.90 3hcu n LYS 92 Ca 0.10 0.00 -0.09 0.00 -0.87 0.00 0.00 58.31 57.44 3hcu n LYS 92 Cb 0.45 0.00 -0.13 0.00 0.02 0.00 0.00 35.03 35.37 3hcu n LYS 92 CO 0.00 0.00 0.00 0.38 1.17 0.00 0.00 177.40 178.95 3hcu h ASP 93 N 0.00 0.06 -0.04 3.14 2.03 -1.88 -3.35 116.42 116.38 3hcu h ASP 93 Ca 0.00 -0.09 -0.01 0.00 -0.73 0.00 0.00 57.03 56.20 3hcu h ASP 93 Cb 0.00 -0.02 -0.01 0.00 -0.83 0.00 0.00 39.33 38.47 3hcu h ASP 93 CO 0.00 1.08 0.02 0.29 -1.03 0.00 0.00 179.24 179.59 3hcu n LYS 94 N -3.21 1.16 -2.52 4.15 4.76 -1.09 -4.86 118.16 116.54 3hcu n LYS 94 Ca -0.11 -0.18 -0.28 0.00 -2.87 0.00 0.00 58.31 54.87 3hcu n LYS 94 Cb 1.01 -1.34 0.00 0.00 -1.84 0.00 0.00 35.03 32.86 3hcu n LYS 94 CO 0.00 0.00 0.00 -0.46 -1.37 0.00 0.00 177.40 175.57 3hcu s TRP 95 N -0.72 3.55 -0.22 2.13 -0.11 -1.24 -4.48 118.94 117.85 3hcu s TRP 95 Ca 0.03 0.86 -0.19 0.00 1.22 0.00 0.00 56.10 58.02 3hcu s TRP 95 Cb 0.03 -2.39 0.06 0.00 -1.50 0.00 0.00 33.47 29.67 3hcu s TRP 95 CO 0.01 -0.37 0.57 0.45 -4.62 0.00 0.00 176.95 172.99 3hcu s SER 96 N -4.13 -0.61 0.00 5.86 0.15 -1.26 -5.01 113.70 108.69 3hcu s SER 96 Ca 0.49 1.17 0.00 0.00 0.70 0.00 0.00 55.95 58.31 3hcu s SER 96 Cb -0.10 1.17 0.00 0.00 -1.71 0.00 0.00 66.02 65.38 3hcu s SER 96 CO 0.46 -0.20 0.60 -2.65 1.20 0.00 0.00 173.24 172.65 3hcu n PRO 97 N 2.91 0.00 0.06 5.44 -0.02 -1.20 -0.37 135.00 141.82 3hcu n PRO 97 Ca -0.14 0.17 0.05 0.00 -2.02 0.00 0.00 63.50 61.56 3hcu n PRO 97 Cb 0.56 -1.57 -0.05 0.00 -0.02 0.00 0.00 33.50 32.42 3hcu n PRO 97 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3hcu n ALA 98 N -1.10 2.22 -1.46 3.55 0.00 -1.26 -4.88 120.51 117.57 3hcu n ALA 98 Ca 0.00 -0.43 -0.30 0.00 0.00 0.00 0.00 53.44 52.71 3hcu n ALA 98 Cb 0.07 -0.99 0.09 0.00 0.00 0.00 0.00 19.45 18.61 3hcu n ALA 98 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 3hcu s LEU 99 N -5.53 2.70 0.35 0.00 1.43 0.50 -5.07 118.68 113.06 3hcu s LEU 99 Ca -0.02 1.47 0.05 0.00 -1.03 0.00 0.00 54.13 54.60 3hcu s LEU 99 Cb 0.09 -4.12 -0.03 0.00 0.03 0.00 0.00 46.19 42.17 3hcu s LEU 99 CO 0.81 -1.99 0.20 -1.10 0.23 0.00 0.00 176.35 174.50 3hcu s GLN 100 N -5.06 1.77 0.28 1.70 -0.21 -1.26 -4.98 119.66 111.90 3hcu s GLN 100 Ca 0.61 -2.04 -0.03 0.00 0.02 0.00 0.00 55.36 53.92 3hcu s GLN 100 Cb -0.15 -0.08 0.37 0.00 1.00 0.00 0.00 33.01 34.15 3hcu s GLN 100 CO 0.55 -0.55 1.91 0.82 -2.12 0.00 0.00 175.29 175.91 3hcu h ILE 101 N 2.05 1.23 -1.00 1.08 2.04 -1.97 -1.01 117.51 119.93 3hcu h ILE 101 Ca -0.30 -0.53 0.06 0.00 1.00 0.00 0.00 64.86 65.08 3hcu h ILE 101 Cb 1.25 0.13 -0.06 0.00 -0.74 0.00 0.00 36.82 37.40 3hcu h ILE 101 CO 0.47 0.25 0.64 -0.09 0.00 0.00 0.00 178.15 179.42 3hcu h ARG 102 N 1.10 1.16 -0.66 2.37 2.43 -1.96 0.66 114.38 119.48 3hcu h ARG 102 Ca 0.28 -0.07 -0.01 0.00 -0.81 0.00 0.00 59.98 59.38 3hcu h ARG 102 Cb -0.01 -0.26 -0.03 0.00 -0.42 0.00 0.00 29.97 29.25 3hcu h ARG 102 CO -0.05 0.77 0.38 1.15 -1.51 0.00 0.00 179.97 180.71 3hcu h THR 103 N 1.19 1.20 -0.14 0.20 2.02 -1.59 -0.72 112.91 115.06 3hcu h THR 103 Ca 0.42 -0.47 -0.10 0.00 0.77 0.00 0.00 66.41 67.03 3hcu h THR 103 Cb 0.12 0.31 0.00 0.00 -1.74 0.00 0.00 68.15 66.85 3hcu h THR 103 CO -0.16 0.21 -0.29 0.58 0.37 0.00 0.00 175.52 176.23 3hcu h VAL 104 N 0.90 1.36 -0.47 3.16 2.07 -0.73 -1.95 116.25 120.59 3hcu h VAL 104 Ca 0.23 -1.56 0.08 0.00 0.82 0.00 0.00 66.70 66.27 3hcu h VAL 104 Cb 0.00 2.01 -0.06 0.00 -1.52 0.00 0.00 31.29 31.72 3hcu h VAL 104 CO -0.04 0.46 0.09 -0.07 0.02 0.00 0.00 177.57 178.04 3hcu h LEU 105 N 0.06 0.01 -0.57 2.57 -0.00 -0.73 -1.18 115.31 115.46 3hcu h LEU 105 Ca 0.00 0.08 -0.03 0.00 -0.00 0.00 0.00 57.88 57.94 3hcu h LEU 105 Cb 0.89 0.11 -0.03 0.00 -0.00 0.00 0.00 40.66 41.63 3hcu h LEU 105 CO 0.07 0.04 0.25 -0.07 -0.00 0.00 0.00 178.44 178.72 3hcu h LEU 106 N 0.23 0.77 -0.02 1.67 3.38 -1.12 -2.65 115.31 117.57 3hcu h LEU 106 Ca 0.23 -0.15 -0.00 0.00 0.09 0.00 0.00 57.88 58.05 3hcu h LEU 106 Cb 0.30 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 40.85 3hcu h LEU 106 CO -0.30 0.71 0.01 0.28 0.09 0.00 0.00 178.44 179.23 3hcu h SER 107 N 0.78 0.02 -0.83 -0.43 0.02 -0.62 -1.78 113.55 110.71 3hcu h SER 107 Ca 0.19 -0.05 0.04 0.00 -0.84 0.00 0.00 61.79 61.13 3hcu h SER 107 Cb 0.16 -0.01 -0.05 0.00 0.14 0.00 0.00 62.40 62.64 3hcu h SER 107 CO -0.02 0.07 0.53 0.40 -1.14 0.00 0.00 176.83 176.67 3hcu h ILE 108 N -0.03 1.09 -0.38 3.27 2.04 -1.23 -1.14 117.51 121.14 3hcu h ILE 108 Ca 0.01 -0.34 -0.09 0.00 1.00 0.00 0.00 64.86 65.43 3hcu h ILE 108 Cb 0.05 0.00 -0.02 0.00 -0.74 0.00 0.00 36.82 36.12 3hcu h ILE 108 CO -0.00 0.18 -0.13 -0.61 0.00 0.00 0.00 178.15 177.59 3hcu h GLN 109 N 1.00 0.67 -0.11 2.37 4.15 -1.27 -2.11 115.11 119.82 3hcu h GLN 109 Ca 0.35 -0.22 -0.12 0.00 0.77 0.00 0.00 58.65 59.43 3hcu h GLN 109 Cb 0.07 -0.06 -0.01 0.00 0.21 0.00 0.00 27.48 27.69 3hcu h GLN 109 CO -0.14 0.78 -0.45 0.00 -1.93 0.00 0.00 178.83 177.09 3hcu h ALA 110 N 1.25 1.03 0.00 3.38 0.00 -0.77 -2.26 119.26 121.89 3hcu h ALA 110 Ca 0.10 -0.44 -0.01 0.00 0.00 0.00 0.00 54.91 54.56 3hcu h ALA 110 Cb 0.58 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.27 3hcu h ALA 110 CO 0.04 0.62 -0.04 1.25 0.00 0.00 0.00 179.25 181.12 3hcu h LEU 111 N 0.22 0.00 0.06 0.00 5.85 -0.54 -0.37 115.31 120.52 3hcu h LEU 111 Ca 0.01 0.00 -0.16 0.00 0.84 0.00 0.00 57.88 58.58 3hcu h LEU 111 Cb 0.89 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.91 3hcu h LEU 111 CO 0.07 0.04 -0.78 -0.07 -0.34 0.00 0.00 178.44 177.37 3hcu h LEU 112 N 0.00 0.20 -2.88 2.25 3.38 -1.12 -2.84 115.31 114.30 3hcu h LEU 112 Ca -0.00 -0.86 0.00 0.00 0.09 0.00 0.00 57.88 57.11 3hcu h LEU 112 Cb 0.16 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 40.85 3hcu h LEU 112 CO 0.01 1.34 0.03 -1.28 0.09 0.00 0.00 178.44 178.63 3hcu h SER 113 N -0.68 0.00 -0.58 -0.43 0.87 -1.08 -3.39 113.55 108.26 3hcu h SER 113 Ca -0.17 0.00 0.09 0.00 -1.23 0.00 0.00 61.79 60.48 3hcu h SER 113 Cb 1.40 0.00 -0.19 0.00 -0.44 0.00 0.00 62.40 63.16 3hcu h SER 113 CO 0.01 0.00 -0.22 0.00 -0.53 0.00 0.00 176.83 176.09 3hcu s ALA 114 N -4.17 -3.39 0.46 6.23 0.00 -0.21 -4.81 121.76 115.87 3hcu s ALA 114 Ca -0.05 1.04 -0.23 0.00 0.00 0.00 0.00 51.96 52.72 3hcu s ALA 114 Cb 0.13 -2.78 -0.09 0.00 0.00 0.00 0.00 23.12 20.37 3hcu s ALA 114 CO 0.40 -2.14 0.99 -2.30 0.00 0.00 0.00 175.76 172.71 3hcu n PRO 115 N 4.73 1.27 -3.82 0.00 -0.02 -1.07 -4.49 135.00 131.60 3hcu n PRO 115 Ca 0.08 0.46 -0.33 0.00 -2.02 0.00 0.00 63.50 61.69 3hcu n PRO 115 Cb 0.58 -2.07 -0.11 0.00 -0.02 0.00 0.00 33.50 31.88 3hcu n PRO 115 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 3hcu s ASN 116 N -0.83 4.91 0.00 2.55 3.04 -1.26 -5.00 114.94 118.35 3hcu s ASN 116 Ca 0.65 -3.13 0.00 0.00 0.04 0.00 0.00 52.86 50.42 3hcu s ASN 116 Cb -0.52 -1.75 0.00 0.00 -1.54 0.00 0.00 41.25 37.43 3hcu s ASN 116 CO 0.55 -0.26 0.00 -2.65 -3.04 0.00 0.00 177.10 171.70 3hcu n PRO 117 N 3.03 0.00 0.00 0.43 -0.02 -1.26 -4.31 135.00 132.87 3hcu n PRO 117 Ca 0.10 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.58 3hcu n PRO 117 Cb 0.35 -1.39 0.00 0.00 -0.02 0.00 0.00 33.50 32.44 3hcu n PRO 117 CO 0.00 0.00 0.00 -0.40 1.98 0.00 0.00 175.50 177.08 3hcu n ASP 118 N 1.70 0.00 -0.31 2.55 3.85 -1.26 -4.91 116.55 118.17 3hcu n ASP 118 Ca 0.00 0.00 0.00 0.00 -0.71 0.00 0.00 54.79 54.08 3hcu n ASP 118 Cb 0.00 0.00 0.00 0.00 -1.35 0.00 0.00 41.12 39.77 3hcu n ASP 118 CO 0.00 0.00 0.00 -0.90 -1.01 0.00 0.00 177.20 175.29 3hcu n ASP 119 N 0.00 0.00 0.00 -1.12 3.85 -1.26 -4.92 116.55 113.10 3hcu n ASP 119 Ca 0.00 -0.64 0.00 0.00 -0.71 0.00 0.00 54.79 53.44 3hcu n ASP 119 Cb 0.00 0.00 0.00 0.00 -1.35 0.00 0.00 41.12 39.77 3hcu n ASP 119 CO 0.00 0.00 0.00 -2.65 -1.01 0.00 0.00 177.20 173.54 3hcu n PRO 120 N 0.00 2.77 -3.49 0.11 -0.02 -1.26 -3.95 135.00 129.15 3hcu n PRO 120 Ca 0.00 0.00 -0.14 0.00 -2.02 0.00 0.00 63.50 61.34 3hcu n PRO 120 Cb 0.32 0.00 -0.04 0.00 -0.02 0.00 0.00 33.50 33.76 3hcu n PRO 120 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 3hcu s LEU 121 N 0.00 -0.58 -0.54 2.45 1.43 -1.26 -4.94 118.68 115.24 3hcu s LEU 121 Ca 0.00 0.40 -0.27 0.00 -1.03 0.00 0.00 54.13 53.23 3hcu s LEU 121 Cb 0.00 2.44 -0.03 0.00 0.03 0.00 0.00 46.19 48.63 3hcu s LEU 121 CO 0.00 -0.70 1.95 0.00 0.23 0.00 0.00 176.35 177.84 3hcu s ALA 122 N -2.15 2.19 0.00 4.21 0.00 -0.85 -4.91 121.76 120.25 3hcu s ALA 122 Ca -0.05 -0.36 0.00 0.00 0.00 0.00 0.00 51.96 51.55 3hcu s ALA 122 Cb -0.00 -4.26 0.00 0.00 0.00 0.00 0.00 23.12 18.85 3hcu s ALA 122 CO 0.00 -3.78 0.00 -1.71 0.00 0.00 0.00 175.76 170.27 3hcu n ASN 123 N 12.90 0.00 0.00 0.00 2.85 -1.26 -2.50 115.26 127.25 3hcu n ASN 123 Ca 0.24 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.71 3hcu n ASN 123 Cb 0.52 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.54 3hcu n ASN 123 CO 0.00 0.00 0.00 -0.90 -2.11 0.00 0.00 177.26 174.25 3hcu n ASP 124 N 0.00 0.00 -0.09 1.20 5.68 -1.26 -2.10 116.55 119.99 3hcu n ASP 124 Ca 0.00 0.00 -0.00 0.00 -0.50 0.00 0.00 54.79 54.29 3hcu n ASP 124 Cb 0.00 0.00 0.01 0.00 -1.14 0.00 0.00 41.12 39.99 3hcu n ASP 124 CO 0.00 0.00 0.00 0.52 -1.33 0.00 0.00 177.20 176.39 3hcu n VAL 125 N 0.00 -0.12 -0.24 2.12 0.31 -1.24 -1.15 118.33 118.00 3hcu n VAL 125 Ca 0.00 0.53 -0.06 0.00 -0.01 0.00 0.00 64.34 64.80 3hcu n VAL 125 Cb 0.00 -0.71 -0.06 0.00 -0.91 0.00 0.00 33.84 32.17 3hcu n VAL 125 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3hcu n ALA 126 N -3.88 -0.37 0.06 3.52 0.00 -0.89 -0.48 120.51 118.47 3hcu n ALA 126 Ca 0.02 0.49 -0.08 0.00 0.00 0.00 0.00 53.44 53.87 3hcu n ALA 126 Cb 0.09 -0.07 -0.12 0.00 0.00 0.00 0.00 19.45 19.35 3hcu n ALA 126 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 3hcu h GLU 127 N 0.00 0.03 -0.01 0.00 4.57 -1.12 -3.25 114.58 114.79 3hcu h GLU 127 Ca 0.09 -0.05 -0.01 0.00 -1.18 0.00 0.00 59.36 58.21 3hcu h GLU 127 Cb 0.24 0.02 -0.00 0.00 -0.16 0.00 0.00 28.75 28.84 3hcu h GLU 127 CO -0.54 0.98 -0.05 1.96 -1.18 0.00 0.00 179.01 180.17 3hcu h GLN 128 N 0.01 0.02 0.00 1.92 4.20 -0.94 0.50 115.11 120.82 3hcu h GLN 128 Ca -0.05 -0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.66 3hcu h GLN 128 Cb 1.81 -0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.59 3hcu h GLN 128 CO 0.13 0.07 0.00 2.35 -0.67 0.00 0.00 178.83 180.72 3hcu h TRP 129 N 0.02 0.00 0.00 2.96 2.91 -0.81 -2.62 115.95 118.41 3hcu h TRP 129 Ca 0.00 0.00 -0.10 0.00 1.13 0.00 0.00 58.89 59.93 3hcu h TRP 129 Cb 0.11 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 28.74 3hcu h TRP 129 CO 0.00 0.00 -0.59 0.87 -1.03 0.00 0.00 178.44 177.69 3hcu h LYS 130 N 0.00 0.00 0.01 2.65 1.79 -0.09 -3.32 116.57 117.60 3hcu h LYS 130 Ca 0.00 0.00 -0.00 0.00 -2.18 0.00 0.00 60.65 58.47 3hcu h LYS 130 Cb 0.70 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.35 3hcu h LYS 130 CO 0.00 0.81 -0.00 1.15 -1.08 0.00 0.00 179.45 180.33 3hcu h THR 131 N -1.00 0.00 -1.62 -0.16 2.02 -1.30 -3.38 112.91 107.47 3hcu h THR 131 Ca -0.15 -0.05 -0.77 0.00 0.77 0.00 0.00 66.41 66.21 3hcu h THR 131 Cb 0.99 0.00 -0.19 0.00 -1.74 0.00 0.00 68.15 67.21 3hcu h THR 131 CO -0.09 0.00 1.83 0.59 0.37 0.00 0.00 175.52 178.22 3hcu n ASN 132 N -2.17 7.76 -0.00 4.18 5.03 -0.99 -4.77 115.26 124.29 3hcu n ASN 132 Ca -0.00 -3.38 0.23 0.00 0.87 0.00 0.00 54.58 52.30 3hcu n ASN 132 Cb 0.00 -1.28 0.72 0.00 -1.02 0.00 0.00 39.78 38.21 3hcu n ASN 132 CO 0.00 0.00 0.00 -0.08 -1.83 0.00 0.00 177.26 175.35 3hcu h GLU 133 N 4.43 0.00 -0.15 3.52 4.81 -1.66 0.20 114.58 125.73 3hcu h GLU 133 Ca 0.63 0.00 -0.15 0.00 -0.13 0.00 0.00 59.36 59.72 3hcu h GLU 133 Cb 0.31 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.69 3hcu h GLU 133 CO 1.35 0.00 -0.49 0.00 -0.73 0.00 0.00 179.01 179.14 3hcu h ALA 134 N 1.56 0.26 -0.42 2.92 0.00 -1.90 -2.41 119.26 119.28 3hcu h ALA 134 Ca 0.27 -0.49 -0.05 0.00 0.00 0.00 0.00 54.91 54.64 3hcu h ALA 134 Cb 1.24 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.99 3hcu h ALA 134 CO -0.00 0.43 0.07 0.37 0.00 0.00 0.00 179.25 180.12 3hcu h GLN 135 N 0.25 0.70 -0.43 0.00 4.15 -1.15 -2.37 115.11 116.26 3hcu h GLN 135 Ca -0.02 -0.19 0.05 0.00 0.77 0.00 0.00 58.65 59.27 3hcu h GLN 135 Cb 1.11 -0.08 -0.05 0.00 0.21 0.00 0.00 27.48 28.67 3hcu h GLN 135 CO 0.10 0.73 0.15 0.00 -1.93 0.00 0.00 178.83 177.89 3hcu h ALA 136 N 0.94 0.51 -0.59 3.38 0.00 -0.77 -1.87 119.26 120.85 3hcu h ALA 136 Ca 0.13 0.05 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 3hcu h ALA 136 Cb 0.37 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.16 3hcu h ALA 136 CO 0.01 -0.24 0.31 0.82 0.00 0.00 0.00 179.25 180.15 3hcu h ILE 137 N 0.32 1.20 -0.63 0.00 2.04 -1.28 -1.29 117.51 117.87 3hcu h ILE 137 Ca 0.20 -0.53 -0.03 0.00 1.00 0.00 0.00 64.86 65.49 3hcu h ILE 137 Cb 0.19 0.47 -0.03 0.00 -0.74 0.00 0.00 36.82 36.71 3hcu h ILE 137 CO -0.20 0.22 0.25 -0.08 0.00 0.00 0.00 178.15 178.34 3hcu h GLU 138 N 0.80 0.91 -0.61 2.37 4.57 -1.10 -0.16 114.58 121.37 3hcu h GLU 138 Ca 0.21 -0.15 -0.08 0.00 -1.18 0.00 0.00 59.36 58.16 3hcu h GLU 138 Cb 0.07 -0.16 -0.02 0.00 -0.16 0.00 0.00 28.75 28.48 3hcu h GLU 138 CO -0.03 0.75 0.06 1.15 -1.18 0.00 0.00 179.01 179.76 3hcu h THR 139 N 0.90 1.26 -0.55 0.32 2.02 -1.05 0.05 112.91 115.86 3hcu h THR 139 Ca 0.21 -1.06 -0.10 0.00 0.77 0.00 0.00 66.41 66.23 3hcu h THR 139 Cb 0.18 0.76 -0.02 0.00 -1.74 0.00 0.00 68.15 67.33 3hcu h THR 139 CO -0.02 0.39 -0.05 0.00 0.37 0.00 0.00 175.52 176.21 3hcu h ALA 140 N 1.01 0.75 -0.63 6.16 0.00 -0.65 0.11 119.26 126.00 3hcu h ALA 140 Ca 0.18 -0.32 -0.06 0.00 0.00 0.00 0.00 54.91 54.71 3hcu h ALA 140 Cb 0.48 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.04 3hcu h ALA 140 CO 0.02 0.62 0.17 0.00 0.00 0.00 0.00 179.25 180.05 3hcu h ARG 141 N 0.89 1.00 -0.14 0.00 3.08 -0.78 0.29 114.38 118.72 3hcu h ARG 141 Ca 0.15 -0.23 0.00 0.00 0.07 0.00 0.00 59.98 59.97 3hcu h ARG 141 Cb 0.61 -0.14 -0.01 0.00 0.08 0.00 0.00 29.97 30.51 3hcu h ARG 141 CO 0.04 0.90 0.09 0.00 -1.07 0.00 0.00 179.97 179.93 3hcu h ALA 142 N 1.06 0.18 -0.32 0.04 0.00 -0.63 -1.11 119.26 118.48 3hcu h ALA 142 Ca 0.20 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 55.04 3hcu h ALA 142 Cb 0.34 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 3hcu h ALA 142 CO -0.00 -0.32 -0.01 -1.49 0.00 0.00 0.00 179.25 177.43 3hcu h TRP 143 N 0.18 0.51 -0.56 0.00 4.06 -0.54 -0.26 115.95 119.34 3hcu h TRP 143 Ca 0.05 -0.05 -0.11 0.00 2.06 0.00 0.00 58.89 60.84 3hcu h TRP 143 Cb 0.00 -0.15 -0.02 0.00 -1.00 0.00 0.00 29.16 27.99 3hcu h TRP 143 CO -0.06 0.51 -0.09 1.15 -3.56 0.00 0.00 178.44 176.39 3hcu h THR 144 N 0.48 1.27 -0.11 1.49 2.02 -0.43 0.12 112.91 117.74 3hcu h THR 144 Ca 0.10 -1.25 -0.13 0.00 0.77 0.00 0.00 66.41 65.90 3hcu h THR 144 Cb 0.32 0.92 -0.01 0.00 -1.74 0.00 0.00 68.15 67.64 3hcu h THR 144 CO 0.01 0.44 -0.50 0.08 0.37 0.00 0.00 175.52 175.93 3hcu h ARG 145 N 0.94 0.30 -0.03 6.66 0.11 -0.79 -0.09 114.38 121.48 3hcu h ARG 145 Ca 0.15 -0.17 -0.25 0.00 0.10 0.00 0.00 59.98 59.81 3hcu h ARG 145 Cb 0.66 0.01 0.02 0.00 1.11 0.00 0.00 29.97 31.77 3hcu h ARG 145 CO 0.05 0.74 -0.94 1.25 0.10 0.00 0.00 179.97 181.16 3hcu h LEU 146 N 0.24 0.87 0.00 0.08 6.46 -0.80 -3.38 115.31 118.79 3hcu h LEU 146 Ca 0.01 -0.72 0.00 0.00 -0.12 0.00 0.00 57.88 57.05 3hcu h LEU 146 Cb 0.97 -0.27 0.00 0.00 -0.73 0.00 0.00 40.66 40.63 3hcu h LEU 146 CO 0.08 1.48 -0.23 -1.22 -0.62 0.00 0.00 178.44 177.93 3hcu n TYR 147 N -3.92 0.00 -2.02 1.25 4.01 0.38 -4.79 117.16 112.08 3hcu n TYR 147 Ca -0.10 0.00 -0.01 0.00 -0.16 0.00 0.00 57.90 57.63 3hcu n TYR 147 Cb 0.83 -0.00 0.11 0.00 -0.31 0.00 0.00 39.34 39.97 3hcu n TYR 147 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3hcu n ALA 148 N -1.12 3.51 -0.53 -0.72 0.00 -0.05 -4.72 120.51 116.88 3hcu n ALA 148 Ca 0.01 -3.12 0.00 0.00 0.00 0.00 0.00 53.44 50.34 3hcu n ALA 148 Cb 0.07 -0.49 0.01 0.00 0.00 0.00 0.00 19.45 19.04 3hcu n ALA 148 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 3hcu n MET 149 N -0.60 1.61 0.00 0.00 2.81 -1.22 -0.42 117.12 119.30 3hcu n MET 149 Ca 0.19 -1.13 0.04 0.00 -1.81 0.00 0.00 57.70 54.99 3hcu n MET 149 Cb 0.87 -0.81 0.03 0.00 -0.71 0.00 0.00 33.22 32.60 3hcu n MET 149 CO 0.00 0.00 0.00 0.09 1.51 0.00 0.00 175.97 177.57