#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hrl s SER 27 N 0.00 4.88 0.20 0.00 1.04 -1.26 -5.13 113.70 113.42 3hrl s SER 27 Ca 0.00 -0.74 -0.11 0.00 0.48 0.00 0.00 55.95 55.59 3hrl s SER 27 Cb 0.00 -0.73 0.22 0.00 0.10 0.00 0.00 66.02 65.61 3hrl s SER 27 CO 0.00 -0.42 1.78 -0.08 0.98 0.00 0.00 173.24 175.50 3hrl h GLU 28 N 1.35 0.50 -0.50 4.02 4.81 -2.03 -0.45 114.58 122.28 3hrl h GLU 28 Ca -0.43 -0.03 -0.11 0.00 -0.13 0.00 0.00 59.36 58.66 3hrl h GLU 28 Cb 1.26 -0.11 -0.02 0.00 0.63 0.00 0.00 28.75 30.51 3hrl h GLU 28 CO 0.62 0.33 -0.11 0.00 -0.73 0.00 0.00 179.01 179.12 3hrl h ALA 29 N 1.35 0.69 -0.34 2.92 0.00 -1.98 -1.75 119.26 120.14 3hrl h ALA 29 Ca 0.28 -0.34 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 3hrl h ALA 29 Cb 0.24 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 3hrl h ALA 29 CO -0.22 0.59 0.15 0.93 0.00 0.00 0.00 179.25 180.71 3hrl h GLU 30 N 0.81 0.50 -0.90 0.00 5.08 -1.90 -1.13 114.58 117.04 3hrl h GLU 30 Ca 0.13 -0.08 -0.01 0.00 -1.00 0.00 0.00 59.36 58.40 3hrl h GLU 30 Cb 0.67 -0.09 -0.04 0.00 0.50 0.00 0.00 28.75 29.79 3hrl h GLU 30 CO 0.05 0.47 0.53 0.00 -1.00 0.00 0.00 179.01 179.05 3hrl h ALA 31 N 1.00 1.14 -0.42 3.43 0.00 -0.92 0.04 119.26 123.54 3hrl h ALA 31 Ca 0.12 -0.11 -0.04 0.00 0.00 0.00 0.00 54.91 54.88 3hrl h ALA 31 Cb 0.14 -0.36 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 3hrl h ALA 31 CO -0.01 0.61 0.11 -0.22 0.00 0.00 0.00 179.25 179.74 3hrl h LYS 32 N 1.24 0.66 -0.35 0.00 3.64 -1.10 -2.89 116.57 117.78 3hrl h LYS 32 Ca 0.32 -0.15 -0.13 0.00 -1.27 0.00 0.00 60.65 59.42 3hrl h LYS 32 Cb -0.03 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 31.68 3hrl h LYS 32 CO -0.06 0.67 -0.31 1.25 -2.27 0.00 0.00 179.45 178.74 3hrl h LEU 33 N 0.54 0.78 -1.90 5.20 5.85 -0.90 -3.12 115.31 121.75 3hrl h LEU 33 Ca 0.13 -0.31 0.01 0.00 0.84 0.00 0.00 57.88 58.55 3hrl h LEU 33 Cb 0.30 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.11 3hrl h LEU 33 CO -0.00 1.03 0.09 -0.25 -0.34 0.00 0.00 178.44 178.96 3hrl h TRP 34 N 0.64 0.13 -0.34 1.25 -0.00 -0.79 -0.92 115.95 115.92 3hrl h TRP 34 Ca 0.07 0.00 -0.02 0.00 -0.00 0.00 0.00 58.89 58.95 3hrl h TRP 34 Cb 0.83 -0.04 -0.02 0.00 -0.00 0.00 0.00 29.16 29.93 3hrl h TRP 34 CO 0.04 0.08 0.14 1.96 -0.00 0.00 0.00 178.44 180.66 3hrl h GLN 35 N 0.14 0.47 0.00 2.65 4.20 -1.46 -0.63 115.11 120.47 3hrl h GLN 35 Ca 0.05 -0.05 -0.18 0.00 0.06 0.00 0.00 58.65 58.53 3hrl h GLN 35 Cb 0.04 -0.09 -0.03 0.00 0.30 0.00 0.00 27.48 27.70 3hrl h GLN 35 CO -0.01 0.38 -1.09 0.45 -0.67 0.00 0.00 178.83 177.89 3hrl h HIS 36 N 0.47 0.00 0.00 2.96 3.86 -1.33 -3.38 115.15 117.73 3hrl h HIS 36 Ca 0.12 0.00 -0.04 0.00 -1.16 0.00 0.00 60.37 59.28 3hrl h HIS 36 Cb 0.09 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.55 3hrl h HIS 36 CO 0.00 0.71 -1.61 1.28 0.86 0.00 0.00 177.93 179.18 3hrl n LEU 37 N -3.11 0.40 -4.77 2.43 4.77 -0.82 -3.17 117.00 112.73 3hrl n LEU 37 Ca -0.05 0.16 -0.32 0.00 -0.03 0.00 0.00 56.01 55.77 3hrl n LEU 37 Cb 0.86 0.02 0.07 0.00 -2.33 0.00 0.00 43.42 42.05 3hrl n LEU 37 CO 0.43 -0.02 0.72 0.00 -1.33 0.00 0.00 177.39 177.19 3hrl s ARG 38 N -3.33 2.48 -1.63 3.23 1.70 -0.28 -4.00 118.95 117.12 3hrl s ARG 38 Ca -0.05 1.26 0.00 0.00 -0.47 0.00 0.00 55.73 56.47 3hrl s ARG 38 Cb 0.11 -1.92 0.00 0.00 -0.57 0.00 0.00 34.95 32.57 3hrl s ARG 38 CO 0.85 -1.48 0.00 0.00 -1.08 0.00 0.00 175.30 173.59 3hrl n ALA 39 N -3.08 -0.48 -1.78 7.88 0.00 -1.26 -1.30 120.51 120.49 3hrl n ALA 39 Ca 0.10 0.18 -0.18 0.00 0.00 0.00 0.00 53.44 53.54 3hrl n ALA 39 Cb 0.53 -1.95 -0.05 0.00 0.00 0.00 0.00 19.45 17.97 3hrl n ALA 39 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3hrl n GLY 40 N -0.96 1.06 0.21 0.00 0.00 -1.26 -4.89 105.19 99.36 3hrl n GLY 40 Ca -0.21 -0.16 0.06 0.00 0.00 0.00 0.00 46.02 45.71 3hrl n GLY 40 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3hrl h ARG 41 N 0.00 0.00 -4.84 1.61 3.08 -1.37 -1.13 114.38 111.73 3hrl h ARG 41 Ca -0.38 0.00 -0.71 0.00 0.07 0.00 0.00 59.98 58.96 3hrl h ARG 41 Cb 1.21 0.00 -0.19 0.00 0.08 0.00 0.00 29.97 31.07 3hrl h ARG 41 CO 0.52 0.28 0.86 -1.17 -1.07 0.00 0.00 179.97 179.39 3hrl s LEU 42 N -7.86 5.22 -1.24 3.04 2.96 -1.19 -4.51 118.68 115.10 3hrl s LEU 42 Ca -0.03 -2.31 -0.02 0.00 -0.22 0.00 0.00 54.13 51.55 3hrl s LEU 42 Cb 0.14 -2.38 0.01 0.00 0.50 0.00 0.00 46.19 44.46 3hrl s LEU 42 CO 0.68 -0.95 0.14 0.59 -1.32 0.00 0.00 176.35 175.49 3hrl n ASN 43 N 6.08 -4.37 0.00 3.68 4.13 -1.26 -2.13 115.26 121.39 3hrl n ASN 43 Ca 0.26 0.02 0.00 0.00 1.68 0.00 0.00 54.58 56.54 3hrl n ASN 43 Cb 0.48 -3.66 0.00 0.00 -1.54 0.00 0.00 39.78 35.05 3hrl n ASN 43 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 3hrl n GLY 44 N -0.97 2.10 3.73 7.41 0.00 -0.43 -5.02 105.19 112.02 3hrl n GLY 44 Ca -0.14 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.47 3hrl n GLY 44 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3hrl s TYR 45 N -2.86 3.29 -0.31 1.61 2.02 -0.91 -4.79 117.35 115.41 3hrl s TYR 45 Ca 0.00 1.23 -0.16 0.00 -0.37 0.00 0.00 57.07 57.77 3hrl s TYR 45 Cb 0.00 -3.57 -0.02 0.00 -0.40 0.00 0.00 41.96 37.97 3hrl s TYR 45 CO 0.00 -1.79 0.42 0.15 -1.57 0.00 0.00 175.55 172.76 3hrl s LYS 46 N 0.09 3.82 0.03 -0.62 1.02 -1.26 -4.11 119.74 118.70 3hrl s LYS 46 Ca 0.57 -0.09 0.04 0.00 0.02 0.00 0.00 55.97 56.52 3hrl s LYS 46 Cb -0.35 -3.73 -0.04 0.00 -0.52 0.00 0.00 37.83 33.19 3hrl s LYS 46 CO 0.36 -0.44 -0.07 -0.06 -0.92 0.00 0.00 175.35 174.22 3hrl s PHE 47 N 2.17 2.85 0.22 3.18 0.08 -1.26 -4.21 117.98 121.01 3hrl s PHE 47 Ca 0.16 -0.07 0.11 0.00 0.12 0.00 0.00 56.93 57.25 3hrl s PHE 47 Cb -0.16 -1.56 -0.05 0.00 -0.57 0.00 0.00 43.02 40.68 3hrl s PHE 47 CO 0.11 0.38 -0.22 1.03 -0.10 0.00 0.00 175.22 176.42 3hrl s ARG 48 N -1.63 1.60 0.18 0.44 0.52 -1.26 -4.71 118.95 114.08 3hrl s ARG 48 Ca 0.18 -1.59 0.06 0.00 -0.52 0.00 0.00 55.73 53.86 3hrl s ARG 48 Cb -0.11 -1.84 -0.04 0.00 0.52 0.00 0.00 34.95 33.48 3hrl s ARG 48 CO 0.09 0.38 0.09 -0.98 0.02 0.00 0.00 175.30 174.91 3hrl s ARG 49 N -2.95 2.73 -1.22 3.54 1.70 -1.26 -4.25 118.95 117.24 3hrl s ARG 49 Ca 0.24 -0.97 -0.15 0.00 -0.47 0.00 0.00 55.73 54.38 3hrl s ARG 49 Cb -0.07 -2.54 -0.00 0.00 -0.57 0.00 0.00 34.95 31.77 3hrl s ARG 49 CO 0.12 0.47 0.68 1.04 -1.08 0.00 0.00 175.30 176.52 3hrl n GLN 50 N -0.34 -1.88 -3.37 3.89 6.02 0.06 -4.93 117.38 116.83 3hrl n GLN 50 Ca -0.09 0.42 -0.38 0.00 -0.01 0.00 0.00 57.00 56.94 3hrl n GLN 50 Cb 0.55 -4.17 -0.08 0.00 1.02 0.00 0.00 30.24 27.56 3hrl n GLN 50 CO 0.00 0.00 0.00 -0.65 -1.01 0.00 0.00 177.06 175.40 3hrl s GLN 51 N -6.24 4.14 1.26 -1.09 -1.52 -0.50 -4.77 119.66 110.94 3hrl s GLN 51 Ca 0.33 0.20 -0.20 0.00 -1.95 0.00 0.00 55.36 53.73 3hrl s GLN 51 Cb -0.12 -3.57 0.31 0.00 -0.22 0.00 0.00 33.01 29.41 3hrl s GLN 51 CO 0.87 -0.11 1.06 -2.14 -0.25 0.00 0.00 175.29 174.73 3hrl s PRO 52 N 1.53 -1.70 0.00 2.91 0.02 -1.26 -0.74 135.00 135.76 3hrl s PRO 52 Ca 0.19 -0.01 0.00 0.00 0.02 0.00 0.00 61.00 61.20 3hrl s PRO 52 Cb -0.15 -1.54 0.00 0.00 0.02 0.00 0.00 34.50 32.83 3hrl s PRO 52 CO 0.08 -4.04 0.00 0.41 -0.33 0.00 0.00 177.00 173.13 3hrl n GLY 54 N -0.32 0.00 0.00 0.52 0.00 -1.26 -4.94 105.19 99.19 3hrl n GLY 54 Ca 0.13 0.00 0.08 0.00 0.00 0.00 0.00 46.02 46.23 3hrl n GLY 54 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3hrl n ASN 55 N 0.00 0.00 -4.48 1.61 3.02 -1.26 -4.90 115.26 109.25 3hrl n ASN 55 Ca 0.00 -0.03 -0.24 0.00 -0.03 0.00 0.00 54.58 54.28 3hrl n ASN 55 Cb 0.00 -0.25 -0.10 0.00 -0.61 0.00 0.00 39.78 38.82 3hrl n ASN 55 CO 0.00 0.00 0.00 -0.31 -2.62 0.00 0.00 177.26 174.33 3hrl s TYR 56 N -2.49 2.24 -0.14 3.10 2.02 -1.26 -5.13 117.35 115.69 3hrl s TYR 56 Ca 0.17 -0.45 0.01 0.00 -0.37 0.00 0.00 57.07 56.43 3hrl s TYR 56 Cb 0.11 -1.12 0.02 0.00 -0.40 0.00 0.00 41.96 40.57 3hrl s TYR 56 CO 0.25 0.59 -0.14 0.42 -1.57 0.00 0.00 175.55 175.10 3hrl s ILE 57 N -2.64 1.54 -0.03 2.71 1.01 -1.26 -4.35 121.20 118.18 3hrl s ILE 57 Ca 0.30 -0.63 -0.03 0.00 0.00 0.00 0.00 60.65 60.29 3hrl s ILE 57 Cb -0.01 -1.44 -0.04 0.00 0.01 0.00 0.00 42.46 40.98 3hrl s ILE 57 CO 0.14 0.45 0.15 0.68 0.00 0.00 0.00 174.94 176.37 3hrl s VAL 58 N 1.36 5.28 0.08 2.92 -7.23 0.08 -4.85 120.40 118.04 3hrl s VAL 58 Ca 0.02 -0.14 -0.29 0.00 -1.81 0.00 0.00 61.98 59.77 3hrl s VAL 58 Cb -0.13 -3.42 -0.17 0.00 0.56 0.00 0.00 36.38 33.22 3hrl s VAL 58 CO -0.08 0.40 1.67 0.44 -0.31 0.00 0.00 175.10 177.22 3hrl h ASP 59 N 4.15 -0.47 -5.77 4.85 3.32 -1.89 -1.16 116.42 119.44 3hrl h ASP 59 Ca -0.50 0.02 -0.38 0.00 0.02 0.00 0.00 57.03 56.19 3hrl h ASP 59 Cb 1.20 0.13 -0.14 0.00 0.22 0.00 0.00 39.33 40.74 3hrl h ASP 59 CO 0.65 -0.33 -0.52 -0.36 -1.72 0.00 0.00 179.24 176.96 3hrl s PHE 60 N -6.11 1.50 -0.28 4.55 0.08 -0.91 -0.76 117.98 116.05 3hrl s PHE 60 Ca -0.16 -1.54 -0.20 0.00 0.12 0.00 0.00 56.93 55.15 3hrl s PHE 60 Cb 0.05 -0.63 0.11 0.00 -0.57 0.00 0.00 43.02 41.98 3hrl s PHE 60 CO 0.64 -0.80 0.87 0.00 -0.10 0.00 0.00 175.22 175.83 3hrl n VAL 63 N 3.29 1.66 -3.90 0.00 0.31 -1.26 -1.43 118.33 117.00 3hrl n VAL 63 Ca -0.17 -0.74 -0.30 0.00 -0.01 0.00 0.00 64.34 63.12 3hrl n VAL 63 Cb 0.57 -1.27 -0.15 0.00 -0.91 0.00 0.00 33.84 32.08 3hrl n VAL 63 CO 0.00 0.00 0.00 -0.89 -1.32 0.00 0.00 176.83 174.62 3hrl s THR 64 N -2.58 1.66 0.97 2.52 2.01 -1.26 -2.94 115.64 116.03 3hrl s THR 64 Ca -0.12 -1.91 -0.15 0.00 0.31 0.00 0.00 61.69 59.81 3hrl s THR 64 Cb 0.07 -2.23 0.18 0.00 0.01 0.00 0.00 72.50 70.54 3hrl s THR 64 CO 0.80 -0.62 1.22 -2.16 -0.69 0.00 0.00 174.62 173.17 3hrl s PRO 65 N 1.22 0.61 -0.64 4.92 0.04 -1.26 -4.74 135.00 135.14 3hrl s PRO 65 Ca 0.10 -0.11 -0.24 0.00 0.04 0.00 0.00 61.00 60.79 3hrl s PRO 65 Cb -0.18 -1.81 0.05 0.00 0.04 0.00 0.00 34.50 32.60 3hrl s PRO 65 CO -0.15 -2.48 1.03 0.15 0.04 0.00 0.00 177.00 175.59 3hrl s LYS 66 N -5.62 3.21 -0.02 4.56 1.02 -1.15 -4.63 119.74 117.11 3hrl s LYS 66 Ca 0.69 -0.48 -0.00 0.00 0.02 0.00 0.00 55.97 56.20 3hrl s LYS 66 Cb -0.08 -4.15 0.03 0.00 -0.52 0.00 0.00 37.83 33.10 3hrl s LYS 66 CO 0.53 -1.78 0.04 -1.17 -0.92 0.00 0.00 175.35 172.05 3hrl s LEU 67 N 4.42 1.06 -0.09 3.17 2.96 -0.52 -1.74 118.68 127.94 3hrl s LEU 67 Ca 0.28 0.06 0.00 0.00 -0.22 0.00 0.00 54.13 54.25 3hrl s LEU 67 Cb -0.13 -0.03 -0.03 0.00 0.50 0.00 0.00 46.19 46.50 3hrl s LEU 67 CO 0.15 -0.13 -0.07 -0.63 -1.32 0.00 0.00 176.35 174.35 3hrl s ILE 68 N 1.06 3.68 -0.07 6.68 1.01 0.47 -0.42 121.20 133.61 3hrl s ILE 68 Ca -0.09 -0.48 0.04 0.00 0.00 0.00 0.00 60.65 60.13 3hrl s ILE 68 Cb -0.13 -2.52 -0.00 0.00 0.01 0.00 0.00 42.46 39.82 3hrl s ILE 68 CO -0.03 0.58 -0.21 -0.69 0.00 0.00 0.00 174.94 174.59 3hrl s VAL 69 N -0.55 1.77 0.06 2.92 1.01 -0.46 -0.79 120.40 124.36 3hrl s VAL 69 Ca 0.08 -0.88 0.05 0.00 0.00 0.00 0.00 61.98 61.23 3hrl s VAL 69 Cb -0.12 -1.52 -0.03 0.00 0.00 0.00 0.00 36.38 34.71 3hrl s VAL 69 CO 0.02 0.50 -0.13 -1.61 0.00 0.00 0.00 175.10 173.87 3hrl s GLU 70 N 0.19 0.79 -0.16 2.72 2.02 -0.02 -2.15 118.70 122.08 3hrl s GLU 70 Ca -0.11 -0.87 -0.06 0.00 0.02 0.00 0.00 54.97 53.95 3hrl s GLU 70 Cb -0.15 -0.76 -0.04 0.00 0.10 0.00 0.00 34.13 33.28 3hrl s GLU 70 CO 0.05 0.17 0.04 0.00 0.02 0.00 0.00 175.26 175.54 3hrl s ALA 71 N -1.18 3.33 -0.21 5.21 0.00 -1.26 -0.88 121.76 126.77 3hrl s ALA 71 Ca -0.02 -0.76 -0.02 0.00 0.00 0.00 0.00 51.96 51.16 3hrl s ALA 71 Cb -0.09 -1.80 0.00 0.00 0.00 0.00 0.00 23.12 21.23 3hrl s ALA 71 CO 0.02 0.25 -0.10 0.34 0.00 0.00 0.00 175.76 176.26 3hrl s ASP 72 N 0.18 3.85 0.01 0.00 -1.08 0.12 -4.91 116.67 114.84 3hrl s ASP 72 Ca 0.03 -0.52 -0.02 0.00 -0.52 0.00 0.00 52.55 51.52 3hrl s ASP 72 Cb -0.13 -1.63 -0.01 0.00 -1.46 0.00 0.00 42.92 39.69 3hrl s ASP 72 CO 0.01 -0.02 1.04 1.23 0.52 0.00 0.00 175.17 177.95 3hrl h GLY 73 N 8.04 -2.05 -6.27 2.66 0.00 -1.95 0.63 103.07 104.13 3hrl h GLY 73 Ca -0.43 0.90 -0.80 0.00 0.00 0.00 0.00 47.33 47.00 3hrl h GLY 73 CO 0.62 -0.76 0.38 -0.62 0.00 0.00 0.00 176.54 176.16 3hrl n VAL 81 N -2.97 0.03 -2.53 4.60 0.31 -1.26 -4.91 118.33 111.60 3hrl n VAL 81 Ca -0.00 -0.00 -0.42 0.00 -0.01 0.00 0.00 64.34 63.91 3hrl n VAL 81 Cb 0.02 -0.37 -0.03 0.00 -0.91 0.00 0.00 33.84 32.55 3hrl n VAL 81 CO 0.00 0.00 0.00 -0.47 -1.32 0.00 0.00 176.83 175.04 3hrl s TYR 82 N 1.32 3.55 -0.88 3.52 5.04 -1.26 -4.98 117.35 123.66 3hrl s TYR 82 Ca 0.95 1.50 -0.18 0.00 -2.44 0.00 0.00 57.07 56.90 3hrl s TYR 82 Cb -1.28 -3.29 0.14 0.00 0.35 0.00 0.00 41.96 37.87 3hrl s TYR 82 CO 0.64 -0.73 1.04 0.34 -1.34 0.00 0.00 175.55 175.51 3hrl s ASP 83 N 0.62 6.59 0.23 4.32 -1.08 -1.26 -4.89 116.67 121.19 3hrl s ASP 83 Ca 0.54 -2.03 -0.08 0.00 -0.52 0.00 0.00 52.55 50.46 3hrl s ASP 83 Cb -0.27 -2.37 0.20 0.00 -1.46 0.00 0.00 42.92 39.01 3hrl s ASP 83 CO 0.31 -1.02 1.87 0.45 0.52 0.00 0.00 175.17 177.30 3hrl h HIS 84 N 8.76 1.13 -0.30 -5.34 3.86 -2.01 -2.81 115.15 118.44 3hrl h HIS 84 Ca 0.09 0.00 -0.04 0.00 -1.16 0.00 0.00 60.37 59.26 3hrl h HIS 84 Cb 1.03 -0.37 -0.02 0.00 1.06 0.00 0.00 27.41 29.11 3hrl h HIS 84 CO 1.12 0.75 0.00 0.00 0.86 0.00 0.00 177.93 180.66 3hrl h ALA 85 N 1.29 1.45 -0.19 2.45 0.00 -1.99 -1.66 119.26 120.61 3hrl h ALA 85 Ca 0.31 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 55.04 3hrl h ALA 85 Cb -0.06 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 3hrl h ALA 85 CO -0.06 0.39 0.10 -0.09 0.00 0.00 0.00 179.25 179.59 3hrl h ARG 86 N 0.44 0.26 -0.50 0.00 2.43 -1.92 -0.50 114.38 114.60 3hrl h ARG 86 Ca 0.10 -0.03 -0.04 0.00 -0.81 0.00 0.00 59.98 59.20 3hrl h ARG 86 Cb 0.29 -0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 29.77 3hrl h ARG 86 CO 0.01 0.27 0.17 1.15 -1.51 0.00 0.00 179.97 180.06 3hrl h THR 87 N 0.19 1.22 -0.85 0.20 2.02 -1.29 -0.89 112.91 113.51 3hrl h THR 87 Ca 0.06 -0.73 0.05 0.00 0.77 0.00 0.00 66.41 66.57 3hrl h THR 87 Cb 0.09 0.76 -0.06 0.00 -1.74 0.00 0.00 68.15 67.20 3hrl h THR 87 CO -0.01 0.27 0.53 0.58 0.37 0.00 0.00 175.52 177.26 3hrl h VAL 88 N 0.67 1.07 -0.10 3.16 2.07 -1.20 0.09 116.25 122.02 3hrl h VAL 88 Ca 0.16 -0.34 -0.01 0.00 0.82 0.00 0.00 66.70 67.33 3hrl h VAL 88 Cb 0.24 -0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 30.00 3hrl h VAL 88 CO -0.01 0.18 0.01 0.22 0.02 0.00 0.00 177.57 177.99 3hrl h TYR 89 N 0.98 0.18 -0.54 1.57 3.20 -0.61 -0.39 116.97 121.36 3hrl h TYR 89 Ca 0.36 -0.03 -0.09 0.00 3.14 0.00 0.00 58.73 62.11 3hrl h TYR 89 Cb 0.12 -0.05 -0.02 0.00 1.54 0.00 0.00 36.73 38.33 3hrl h TYR 89 CO -0.03 0.40 -0.02 -0.07 -1.64 0.00 0.00 178.16 176.80 3hrl h LEU 90 N -0.10 0.92 -1.08 2.82 3.38 -0.87 -1.56 115.31 118.82 3hrl h LEU 90 Ca 0.03 -0.26 -0.04 0.00 0.09 0.00 0.00 57.88 57.70 3hrl h LEU 90 Cb 0.33 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.80 3hrl h LEU 90 CO 0.00 0.99 0.18 0.78 0.09 0.00 0.00 178.44 180.49 3hrl h ASN 91 N 0.86 0.77 0.36 -0.43 2.35 -0.89 -2.38 115.58 116.22 3hrl h ASN 91 Ca 0.15 -0.12 -0.03 0.00 -0.55 0.00 0.00 56.30 55.76 3hrl h ASN 91 Cb 0.54 -0.20 -0.00 0.00 0.05 0.00 0.00 38.32 38.71 3hrl h ASN 91 CO 0.03 0.72 -0.12 0.77 -1.65 0.00 0.00 177.43 177.18 3hrl h SER 92 N 0.82 0.00 0.54 5.81 4.64 -0.06 -0.91 113.55 124.39 3hrl h SER 92 Ca 0.19 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.51 3hrl h SER 92 Cb 0.23 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.32 3hrl h SER 92 CO -0.01 0.12 -0.10 0.18 -0.87 0.00 0.00 176.83 176.15 3hrl n LEU 93 N -3.67 0.27 0.00 5.97 4.77 -0.94 -4.91 117.00 118.49 3hrl n LEU 93 Ca -0.02 0.16 0.00 0.00 -0.03 0.00 0.00 56.01 56.12 3hrl n LEU 93 Cb 0.24 -0.27 0.00 0.00 -2.33 0.00 0.00 43.42 41.06 3hrl n LEU 93 CO 0.30 0.05 0.00 0.61 -1.33 0.00 0.00 177.39 177.03 3hrl n GLY 94 N 1.34 0.91 3.78 -0.72 0.00 -0.35 -5.08 105.19 105.08 3hrl n GLY 94 Ca 0.12 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.76 3hrl n GLY 94 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3hrl s PHE 95 N -2.00 3.64 0.25 1.61 0.08 -0.95 -4.77 117.98 115.84 3hrl s PHE 95 Ca 0.00 0.97 -0.26 0.00 0.12 0.00 0.00 56.93 57.76 3hrl s PHE 95 Cb 0.00 -2.41 -0.09 0.00 -0.57 0.00 0.00 43.02 39.95 3hrl s PHE 95 CO 0.00 0.44 0.87 0.99 -0.10 0.00 0.00 175.22 177.42 3hrl s THR 96 N -0.37 4.27 -0.16 0.64 2.01 -0.71 -3.88 115.64 117.44 3hrl s THR 96 Ca 0.25 1.78 0.01 0.00 0.31 0.00 0.00 61.69 64.04 3hrl s THR 96 Cb -0.16 -4.10 0.02 0.00 0.01 0.00 0.00 72.50 68.27 3hrl s THR 96 CO 0.12 0.34 -0.19 -0.69 -0.69 0.00 0.00 174.62 173.51 3hrl s VAL 97 N -1.38 1.93 -0.13 3.82 1.01 -1.26 -0.40 120.40 123.99 3hrl s VAL 97 Ca 0.43 -0.87 -0.02 0.00 0.00 0.00 0.00 61.98 61.52 3hrl s VAL 97 Cb -0.21 -1.74 -0.02 0.00 0.00 0.00 0.00 36.38 34.40 3hrl s VAL 97 CO 0.26 0.52 -0.08 -0.76 0.00 0.00 0.00 175.10 175.04 3hrl s LEU 98 N 1.17 3.00 -0.09 3.92 1.43 0.03 -4.99 118.68 123.16 3hrl s LEU 98 Ca 0.01 -0.21 0.01 0.00 -1.03 0.00 0.00 54.13 52.91 3hrl s LEU 98 Cb -0.14 -1.69 0.02 0.00 0.03 0.00 0.00 46.19 44.41 3hrl s LEU 98 CO -0.09 0.19 -0.11 -0.60 0.23 0.00 0.00 176.35 175.98 3hrl s ARG 99 N 0.22 1.66 0.03 1.70 3.52 -1.26 -0.84 118.95 123.98 3hrl s ARG 99 Ca -0.05 -0.36 0.06 0.00 -0.13 0.00 0.00 55.73 55.24 3hrl s ARG 99 Cb -0.15 -1.50 -0.03 0.00 -1.56 0.00 0.00 34.95 31.71 3hrl s ARG 99 CO 0.04 -0.09 -0.15 -0.06 -0.81 0.00 0.00 175.30 174.23 3hrl s PHE 100 N 1.08 2.65 0.46 5.12 0.08 -0.06 -4.97 117.98 122.34 3hrl s PHE 100 Ca -0.07 -0.20 -0.24 0.00 0.12 0.00 0.00 56.93 56.55 3hrl s PHE 100 Cb -0.14 -1.51 -0.07 0.00 -0.57 0.00 0.00 43.02 40.72 3hrl s PHE 100 CO -0.01 0.28 1.26 -1.58 -0.10 0.00 0.00 175.22 175.06 3hrl s TRP 101 N -0.93 2.71 0.31 0.36 0.52 -1.26 0.14 118.94 120.78 3hrl s TRP 101 Ca 0.15 1.46 0.07 0.00 0.02 0.00 0.00 56.10 57.80 3hrl s TRP 101 Cb -0.11 -3.58 0.79 0.00 -1.15 0.00 0.00 33.47 29.43 3hrl s TRP 101 CO 0.06 -2.03 1.75 -0.91 0.02 0.00 0.00 176.95 175.83 3hrl h ASN 102 N 2.10 0.67 0.14 2.95 2.35 -1.21 -0.73 115.58 121.85 3hrl h ASN 102 Ca -0.50 0.12 -0.05 0.00 -0.55 0.00 0.00 56.30 55.33 3hrl h ASN 102 Cb 1.26 0.01 -0.01 0.00 0.05 0.00 0.00 38.32 39.63 3hrl h ASN 102 CO 0.60 0.17 -0.18 1.12 -1.65 0.00 0.00 177.43 177.49 3hrl h HIS 103 N 0.63 0.10 -0.38 1.19 2.07 -1.91 0.20 115.15 117.05 3hrl h HIS 103 Ca 0.60 -0.01 -0.11 0.00 -2.85 0.00 0.00 60.37 57.99 3hrl h HIS 103 Cb 1.04 -0.03 -0.01 0.00 2.57 0.00 0.00 27.41 30.99 3hrl h HIS 103 CO -0.03 0.27 -0.21 0.93 -3.07 0.00 0.00 177.93 175.83 3hrl h GLU 104 N 0.09 0.81 -0.53 5.12 5.08 -1.51 -0.11 114.58 123.52 3hrl h GLU 104 Ca 0.02 -0.36 -0.10 0.00 -1.00 0.00 0.00 59.36 57.91 3hrl h GLU 104 Cb 0.37 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.59 3hrl h GLU 104 CO 0.03 0.99 -0.05 0.82 -1.00 0.00 0.00 179.01 179.79 3hrl h ILE 105 N 0.61 1.27 0.01 3.13 2.04 -0.99 0.19 117.51 123.76 3hrl h ILE 105 Ca 0.08 -1.19 -0.20 0.00 1.00 0.00 0.00 64.86 64.55 3hrl h ILE 105 Cb 0.76 0.96 0.02 0.00 -0.74 0.00 0.00 36.82 37.82 3hrl h ILE 105 CO 0.06 0.42 -0.80 -0.07 0.00 0.00 0.00 178.15 177.76 3hrl h LEU 106 N 0.85 0.68 0.00 1.44 3.38 -0.95 -3.30 115.31 117.42 3hrl h LEU 106 Ca 0.14 -0.76 0.00 0.00 0.09 0.00 0.00 57.88 57.35 3hrl h LEU 106 Cb 0.61 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 41.15 3hrl h LEU 106 CO 0.04 1.36 -1.11 0.00 0.09 0.00 0.00 178.44 178.82 3hrl n GLN 107 N -4.07 1.55 -2.50 1.13 1.13 -0.06 -4.60 117.38 109.95 3hrl n GLN 107 Ca -0.11 -0.06 -0.13 0.00 -1.94 0.00 0.00 57.00 54.76 3hrl n GLN 107 Cb 0.77 -1.22 0.03 0.00 0.11 0.00 0.00 30.24 29.92 3hrl n GLN 107 CO 0.00 0.00 0.00 1.04 -1.44 0.00 0.00 177.06 176.66 3hrl n GLN 108 N -1.63 2.46 -0.32 -1.09 6.02 0.64 -4.94 117.38 118.51 3hrl n GLN 108 Ca 0.00 -3.81 -0.01 0.00 -0.01 0.00 0.00 57.00 53.17 3hrl n GLN 108 Cb 0.28 -1.85 0.12 0.00 1.02 0.00 0.00 30.24 29.82 3hrl n GLN 108 CO 0.00 0.00 0.00 1.15 -1.01 0.00 0.00 177.06 177.20 3hrl h THR 109 N 3.69 1.13 -0.91 5.09 2.02 -1.60 -1.58 112.91 120.75 3hrl h THR 109 Ca 0.09 -0.38 -0.02 0.00 0.77 0.00 0.00 66.41 66.87 3hrl h THR 109 Cb 1.29 -0.06 -0.04 0.00 -1.74 0.00 0.00 68.15 67.60 3hrl h THR 109 CO 0.51 0.20 0.50 0.78 0.37 0.00 0.00 175.52 177.87 3hrl h ASN 110 N 1.10 1.13 -0.47 4.18 2.35 -1.91 0.68 115.58 122.64 3hrl h ASN 110 Ca 0.36 -0.10 -0.13 0.00 -0.55 0.00 0.00 56.30 55.88 3hrl h ASN 110 Cb 0.04 -0.29 -0.01 0.00 0.05 0.00 0.00 38.32 38.10 3hrl h ASN 110 CO -0.13 0.91 -0.20 0.44 -1.65 0.00 0.00 177.43 176.80 3hrl h ASP 111 N 1.27 0.99 -0.15 5.81 3.32 -1.77 -0.59 116.42 125.31 3hrl h ASP 111 Ca 0.32 -0.39 0.01 0.00 0.02 0.00 0.00 57.03 56.99 3hrl h ASP 111 Cb 0.03 -0.27 -0.02 0.00 0.22 0.00 0.00 39.33 39.29 3hrl h ASP 111 CO -0.05 1.16 0.05 0.58 -1.72 0.00 0.00 179.24 179.27 3hrl h VAL 112 N 0.82 0.97 -0.76 -1.35 2.07 -0.86 -1.51 116.25 115.62 3hrl h VAL 112 Ca 0.11 -0.04 -0.01 0.00 0.82 0.00 0.00 66.70 67.57 3hrl h VAL 112 Cb 0.77 0.83 -0.04 0.00 -1.52 0.00 0.00 31.29 31.34 3hrl h VAL 112 CO 0.06 0.02 0.44 -0.07 0.02 0.00 0.00 177.57 178.04 3hrl h LEU 113 N 0.13 0.93 -0.83 2.57 3.38 -0.72 -1.01 115.31 119.76 3hrl h LEU 113 Ca 0.06 -0.06 -0.04 0.00 0.09 0.00 0.00 57.88 57.93 3hrl h LEU 113 Cb 0.03 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 40.51 3hrl h LEU 113 CO -0.06 0.73 0.38 0.00 0.09 0.00 0.00 178.44 179.57 3hrl h ALA 114 N 1.42 1.08 -0.27 1.53 0.00 -0.82 -0.86 119.26 121.33 3hrl h ALA 114 Ca 0.27 -0.18 -0.12 0.00 0.00 0.00 0.00 54.91 54.89 3hrl h ALA 114 Cb -0.01 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 17.45 3hrl h ALA 114 CO -0.05 0.67 -0.29 1.49 0.00 0.00 0.00 179.25 181.07 3hrl h GLU 115 N 1.20 0.68 -0.36 0.00 4.57 -0.81 -0.90 114.58 118.96 3hrl h GLU 115 Ca 0.28 -0.37 0.05 0.00 -1.18 0.00 0.00 59.36 58.15 3hrl h GLU 115 Cb 0.16 0.02 -0.04 0.00 -0.16 0.00 0.00 28.75 28.72 3hrl h GLU 115 CO -0.03 0.98 0.09 0.82 -1.18 0.00 0.00 179.01 179.69 3hrl h ILE 116 N 0.41 0.85 -0.51 2.32 2.04 -1.02 -1.74 117.51 119.85 3hrl h ILE 116 Ca 0.04 -0.08 -0.04 0.00 1.00 0.00 0.00 64.86 65.78 3hrl h ILE 116 Cb 0.86 0.60 -0.02 0.00 -0.74 0.00 0.00 36.82 37.52 3hrl h ILE 116 CO 0.07 0.04 0.16 0.25 0.00 0.00 0.00 178.15 178.68 3hrl h LEU 117 N 0.22 0.73 -0.61 1.44 5.85 -1.00 -0.78 115.31 121.17 3hrl h LEU 117 Ca 0.17 -0.20 0.04 0.00 0.84 0.00 0.00 57.88 58.72 3hrl h LEU 117 Cb 0.18 -0.19 -0.04 0.00 0.37 0.00 0.00 40.66 40.97 3hrl h LEU 117 CO -0.20 0.74 0.36 -0.09 -0.34 0.00 0.00 178.44 178.91 3hrl h ARG 118 N 0.69 0.68 -0.16 1.25 2.43 -0.91 -0.81 114.38 117.55 3hrl h ARG 118 Ca 0.16 -0.04 -0.05 0.00 -0.81 0.00 0.00 59.98 59.24 3hrl h ARG 118 Cb 0.27 -0.15 -0.00 0.00 -0.42 0.00 0.00 29.97 29.66 3hrl h ARG 118 CO -0.01 0.45 -0.10 0.28 -1.51 0.00 0.00 179.97 179.08 3hrl h VAL 119 N 0.70 1.33 -0.57 0.20 2.07 -0.97 -0.65 116.25 118.36 3hrl h VAL 119 Ca 0.26 -1.20 0.11 0.00 0.82 0.00 0.00 66.70 66.69 3hrl h VAL 119 Cb 0.07 1.77 -0.11 0.00 -1.52 0.00 0.00 31.29 31.50 3hrl h VAL 119 CO -0.13 0.35 -0.22 -0.07 0.02 0.00 0.00 177.57 177.53 3hrl h LEU 120 N 0.01 -0.77 -0.74 2.57 3.38 -0.95 0.76 115.31 119.56 3hrl h LEU 120 Ca 0.03 0.19 -0.11 0.00 0.09 0.00 0.00 57.88 58.09 3hrl h LEU 120 Cb 0.60 0.44 -0.01 0.00 0.09 0.00 0.00 40.66 41.77 3hrl h LEU 120 CO 0.03 -0.24 -0.22 1.56 0.09 0.00 0.00 178.44 179.66 3hrl h GLN 121 N -0.08 0.72 -0.12 1.13 4.20 -0.98 -1.57 115.11 118.41 3hrl h GLN 121 Ca 0.26 -0.28 -0.01 0.00 0.06 0.00 0.00 58.65 58.68 3hrl h GLN 121 Cb 0.49 -0.04 -0.01 0.00 0.30 0.00 0.00 27.48 28.22 3hrl h GLN 121 CO -0.62 0.88 0.05 1.49 -0.67 0.00 0.00 178.83 179.96 3hrl h GLU 122 N 0.64 0.17 0.00 1.46 4.81 -0.63 -2.45 114.58 118.58 3hrl h GLU 122 Ca 0.09 -0.03 -0.02 0.00 -0.13 0.00 0.00 59.36 59.28 3hrl h GLU 122 Cb 0.71 -0.03 -0.00 0.00 0.63 0.00 0.00 28.75 30.06 3hrl h GLU 122 CO 0.05 0.26 -0.08 -0.07 -0.73 0.00 0.00 179.01 178.45 3hrl h LEU 123 N 0.04 0.00 -0.41 1.64 3.38 -0.61 -1.69 115.31 117.67 3hrl h LEU 123 Ca 0.04 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.95 3hrl h LEU 123 Cb 0.15 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.89 3hrl h LEU 123 CO -0.00 0.08 -0.30 -0.33 0.09 0.00 0.00 178.44 177.98 3hrl h GLU 124 N 0.00 0.00 -0.02 1.13 5.08 -1.01 -3.49 114.58 116.28 3hrl h GLU 124 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 3hrl h GLU 124 Cb 0.14 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.39 3hrl h GLU 124 CO 0.01 0.30 0.00 0.36 -1.00 0.00 0.00 179.01 178.68