#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hae s ILE 1 N 0.00 4.82 0.06 2.02 -1.09 -1.26 -5.06 121.20 120.69 3hae s ILE 1 Ca 0.00 0.66 0.02 0.00 -2.23 0.00 0.00 60.65 59.10 3hae s ILE 1 Cb 0.00 -4.14 -0.04 0.00 -1.58 0.00 0.00 42.46 36.70 3hae s ILE 1 CO 0.00 -0.38 0.11 -1.10 -1.23 0.00 0.00 174.94 172.34 3hae s GLN 2 N 2.87 3.06 -0.10 2.79 -0.21 -1.26 -4.62 119.66 122.18 3hae s GLN 2 Ca 0.27 -0.59 -0.02 0.00 0.02 0.00 0.00 55.36 55.04 3hae s GLN 2 Cb -0.14 -2.84 0.04 0.00 1.00 0.00 0.00 33.01 31.07 3hae s GLN 2 CO 0.16 0.59 0.03 1.03 -2.12 0.00 0.00 175.29 174.98 3hae s ARG 3 N -2.31 0.47 0.07 2.91 0.52 0.52 -4.87 118.95 116.26 3hae s ARG 3 Ca 0.30 0.02 -0.31 0.00 -0.52 0.00 0.00 55.73 55.22 3hae s ARG 3 Cb -0.12 -1.23 -0.07 0.00 0.52 0.00 0.00 34.95 34.04 3hae s ARG 3 CO 0.22 -0.41 1.47 -0.08 0.02 0.00 0.00 175.30 176.52 3hae s THR 4 N 1.99 3.33 0.07 0.02 -1.32 -1.26 -1.53 115.64 116.94 3hae s THR 4 Ca 0.03 0.84 -0.33 0.00 -1.21 0.00 0.00 61.69 61.02 3hae s THR 4 Cb -0.14 -3.54 -0.13 0.00 -1.51 0.00 0.00 72.50 67.19 3hae s THR 4 CO -0.06 0.02 1.73 -0.81 -2.21 0.00 0.00 174.62 173.30 3hae n PRO 5 N 4.88 2.29 -3.14 7.08 -0.04 -1.26 -4.63 135.00 140.18 3hae n PRO 5 Ca 0.13 0.83 -0.39 0.00 -0.04 0.00 0.00 63.50 64.03 3hae n PRO 5 Cb 0.42 -2.65 -0.06 0.00 -0.04 0.00 0.00 33.50 31.17 3hae n PRO 5 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 3hae s LYS 6 N 2.36 4.37 -0.14 0.54 1.02 0.18 -4.92 119.74 123.15 3hae s LYS 6 Ca 0.84 0.91 -0.00 0.00 0.02 0.00 0.00 55.97 57.74 3hae s LYS 6 Cb -0.64 -3.27 0.03 0.00 -0.52 0.00 0.00 37.83 33.42 3hae s LYS 6 CO 0.42 0.54 -0.09 0.42 -0.92 0.00 0.00 175.35 175.73 3hae s ILE 7 N -0.87 1.20 0.09 2.17 1.01 -1.26 -0.79 121.20 122.75 3hae s ILE 7 Ca 0.32 -0.48 0.10 0.00 0.00 0.00 0.00 60.65 60.59 3hae s ILE 7 Cb -0.21 -1.23 -0.04 0.00 0.01 0.00 0.00 42.46 41.00 3hae s ILE 7 CO 0.21 0.32 -0.24 -1.10 0.00 0.00 0.00 174.94 174.14 3hae s GLN 8 N 1.63 1.67 -0.08 2.79 -0.21 -0.23 -4.97 119.66 120.25 3hae s GLN 8 Ca 0.04 -1.21 -0.02 0.00 0.02 0.00 0.00 55.36 54.19 3hae s GLN 8 Cb -0.13 -2.00 0.03 0.00 1.00 0.00 0.00 33.01 31.91 3hae s GLN 8 CO -0.09 0.48 0.02 0.54 -2.12 0.00 0.00 175.29 174.12 3hae s VAL 9 N -0.99 0.30 0.17 1.09 0.11 -1.26 0.15 120.40 119.97 3hae s VAL 9 Ca 0.14 0.10 -0.16 0.00 -2.93 0.00 0.00 61.98 59.13 3hae s VAL 9 Cb -0.10 -0.52 0.03 0.00 -1.53 0.00 0.00 36.38 34.25 3hae s VAL 9 CO 0.06 0.19 0.46 -0.72 -3.33 0.00 0.00 175.10 171.76 3hae s TYR 10 N 2.00 -0.08 0.31 1.54 1.13 -0.35 -4.40 117.35 117.51 3hae s TYR 10 Ca 0.04 -0.26 -0.18 0.00 -1.41 0.00 0.00 57.07 55.27 3hae s TYR 10 Cb -0.13 0.30 -0.09 0.00 -1.10 0.00 0.00 41.96 40.94 3hae s TYR 10 CO -0.05 -0.83 0.78 -1.54 -2.51 0.00 0.00 175.55 171.40 3hae s SER 11 N -2.87 6.91 0.41 -0.18 1.04 -1.26 0.26 113.70 118.00 3hae s SER 11 Ca 0.08 1.41 0.22 0.00 0.48 0.00 0.00 55.95 58.14 3hae s SER 11 Cb 0.00 -2.42 0.76 0.00 0.10 0.00 0.00 66.02 64.46 3hae s SER 11 CO -0.05 -0.16 1.76 -0.09 0.98 0.00 0.00 173.24 175.68 3hae h ARG 12 N 2.55 0.00 -5.41 4.02 2.43 -1.56 -3.43 114.38 112.97 3hae h ARG 12 Ca -0.48 0.00 -0.50 0.00 -0.81 0.00 0.00 59.98 58.19 3hae h ARG 12 Cb 1.18 0.00 -0.29 0.00 -0.42 0.00 0.00 29.97 30.44 3hae h ARG 12 CO 0.65 0.29 -0.82 -1.01 -1.51 0.00 0.00 179.97 177.57 3hae s HIS 13 N -3.57 1.35 -0.25 2.20 3.76 -1.26 -5.02 115.29 112.51 3hae s HIS 13 Ca 0.01 -0.27 -0.34 0.00 -0.15 0.00 0.00 55.06 54.31 3hae s HIS 13 Cb 0.10 -0.86 -0.15 0.00 1.11 0.00 0.00 32.58 32.77 3hae s HIS 13 CO 0.66 -0.01 1.09 -2.30 -0.85 0.00 0.00 174.74 173.32 3hae n PRO 14 N 2.60 0.00 -2.56 8.40 -0.01 -1.26 -4.74 135.00 137.43 3hae n PRO 14 Ca -0.15 0.00 -0.42 0.00 -0.01 0.00 0.00 63.50 62.92 3hae n PRO 14 Cb 0.55 -1.16 -0.03 0.00 -0.01 0.00 0.00 33.50 32.85 3hae n PRO 14 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 175.50 175.49 3hae s ALA 15 N 1.48 3.43 -0.58 3.55 0.00 -1.26 -4.99 121.76 123.39 3hae s ALA 15 Ca 0.77 0.53 -0.00 0.00 0.00 0.00 0.00 51.96 53.26 3hae s ALA 15 Cb -1.09 -3.47 0.15 0.00 0.00 0.00 0.00 23.12 18.70 3hae s ALA 15 CO 0.56 -0.65 0.36 -2.00 0.00 0.00 0.00 175.76 174.03 3hae s GLU 16 N 2.00 2.32 -0.30 0.00 2.12 -1.26 -5.05 118.70 118.53 3hae s GLU 16 Ca 0.53 -2.53 -0.13 0.00 0.36 0.00 0.00 54.97 53.20 3hae s GLU 16 Cb -0.22 -3.57 -0.08 0.00 0.26 0.00 0.00 34.13 30.52 3hae s GLU 16 CO 0.21 -1.14 0.90 -1.71 -0.54 0.00 0.00 175.26 172.98 3hae n ASN 17 N 3.39 0.16 0.00 -1.70 2.85 -1.26 -0.34 115.26 118.37 3hae n ASN 17 Ca 0.07 0.13 0.00 0.00 -0.11 0.00 0.00 54.58 54.66 3hae n ASN 17 Cb 0.36 -0.33 0.00 0.00 1.24 0.00 0.00 39.78 41.05 3hae n ASN 17 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 3hae n GLY 18 N 2.46 1.70 3.77 8.20 0.00 0.14 -4.97 105.19 116.49 3hae n GLY 18 Ca 0.22 -0.45 -0.36 0.00 0.00 0.00 0.00 46.02 45.44 3hae n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3hae s LYS 19 N 0.00 3.41 0.38 1.61 -0.14 0.54 -4.79 119.74 120.75 3hae s LYS 19 Ca 0.00 -0.26 -0.26 0.00 -1.36 0.00 0.00 55.97 54.09 3hae s LYS 19 Cb 0.00 -3.08 -0.09 0.00 -1.68 0.00 0.00 37.83 32.99 3hae s LYS 19 CO 0.00 0.65 1.20 0.45 -0.76 0.00 0.00 175.35 176.89 3hae s SER 20 N -0.69 6.57 0.16 2.83 0.15 -1.26 -4.32 113.70 117.15 3hae s SER 20 Ca 0.12 2.43 -0.05 0.00 0.70 0.00 0.00 55.95 59.15 3hae s SER 20 Cb -0.12 -2.62 0.02 0.00 -1.71 0.00 0.00 66.02 61.59 3hae s SER 20 CO 0.03 -0.65 0.31 -3.20 1.20 0.00 0.00 173.24 170.93 3hae n ASN 21 N 0.25 -0.90 -4.27 5.45 2.85 -0.57 -5.01 115.26 113.06 3hae n ASN 21 Ca 0.03 -1.69 -0.29 0.00 -0.11 0.00 0.00 54.58 52.53 3hae n ASN 21 Cb 0.45 1.52 -0.15 0.00 1.24 0.00 0.00 39.78 42.84 3hae n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3hae s PHE 22 N -5.81 2.07 -0.19 1.20 0.40 -1.26 -0.69 117.98 113.70 3hae s PHE 22 Ca 0.08 -0.39 -0.10 0.00 -0.60 0.00 0.00 56.93 55.92 3hae s PHE 22 Cb -0.02 -1.31 -0.05 0.00 0.51 0.00 0.00 43.02 42.16 3hae s PHE 22 CO 0.06 0.00 0.13 -1.17 0.70 0.00 0.00 175.22 174.94 3hae s LEU 23 N -0.71 4.23 0.03 -0.37 2.96 -0.50 -1.28 118.68 123.04 3hae s LEU 23 Ca 0.09 0.26 0.08 0.00 -0.22 0.00 0.00 54.13 54.34 3hae s LEU 23 Cb -0.09 -2.09 -0.03 0.00 0.50 0.00 0.00 46.19 44.48 3hae s LEU 23 CO -0.00 0.20 -0.22 0.20 -1.32 0.00 0.00 176.35 175.21 3hae s ASN 24 N 0.21 3.45 -0.11 3.68 0.01 0.14 -2.43 114.94 119.89 3hae s ASN 24 Ca 0.09 -0.49 -0.01 0.00 -0.71 0.00 0.00 52.86 51.74 3hae s ASN 24 Cb -0.11 -0.45 0.03 0.00 0.41 0.00 0.00 41.25 41.13 3hae s ASN 24 CO -0.01 0.27 -0.04 0.00 -1.51 0.00 0.00 177.10 175.81 3hae s TYR 26 N 1.81 3.09 -0.20 0.00 5.04 0.12 -1.60 117.35 125.61 3hae s TYR 26 Ca 0.04 0.11 -0.03 0.00 -2.44 0.00 0.00 57.07 54.75 3hae s TYR 26 Cb -0.13 -3.28 -0.01 0.00 0.35 0.00 0.00 41.96 38.89 3hae s TYR 26 CO -0.07 -0.78 -0.06 0.14 -1.34 0.00 0.00 175.55 173.44 3hae s VAL 27 N 2.80 3.31 0.07 3.14 -7.23 -0.71 -1.07 120.40 120.72 3hae s VAL 27 Ca 0.24 -0.52 0.00 0.00 -1.81 0.00 0.00 61.98 59.88 3hae s VAL 27 Cb -0.14 -2.48 -0.04 0.00 0.56 0.00 0.00 36.38 34.27 3hae s VAL 27 CO 0.18 0.45 -0.05 -0.94 -0.31 0.00 0.00 175.10 174.43 3hae s SER 28 N 1.24 0.77 0.00 4.85 1.04 0.03 -1.31 113.70 120.32 3hae s SER 28 Ca 0.03 -1.00 0.00 0.00 0.48 0.00 0.00 55.95 55.46 3hae s SER 28 Cb -0.14 0.16 0.00 0.00 0.10 0.00 0.00 66.02 66.13 3hae s SER 28 CO -0.02 -0.54 0.00 0.61 0.98 0.00 0.00 173.24 174.27 3hae n GLY 29 N 0.05 0.77 3.50 7.32 0.00 -0.73 0.50 105.19 116.59 3hae n GLY 29 Ca -0.13 -0.50 -0.32 0.00 0.00 0.00 0.00 46.02 45.06 3hae n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3hae s PHE 30 N -2.00 2.73 -0.13 1.61 -0.71 -1.23 -4.13 117.98 114.13 3hae s PHE 30 Ca 0.00 -0.14 -0.08 0.00 -1.04 0.00 0.00 56.93 55.67 3hae s PHE 30 Cb 0.00 -1.61 0.05 0.00 -1.21 0.00 0.00 43.02 40.24 3hae s PHE 30 CO 0.00 0.23 0.31 -1.58 -1.34 0.00 0.00 175.22 172.84 3hae s HIS 31 N -0.80 -0.41 0.86 3.49 2.46 -0.58 -2.25 115.29 118.05 3hae s HIS 31 Ca 0.13 0.94 -0.12 0.00 0.47 0.00 0.00 55.06 56.48 3hae s HIS 31 Cb -0.11 0.13 0.14 0.00 -0.13 0.00 0.00 32.58 32.61 3hae s HIS 31 CO 0.02 -0.25 1.21 -1.25 -2.47 0.00 0.00 174.74 172.00 3hae s PRO 32 N 1.02 1.37 0.37 2.88 0.04 -1.26 -0.36 135.00 139.06 3hae s PRO 32 Ca -0.07 -0.27 0.16 0.00 0.04 0.00 0.00 61.00 60.85 3hae s PRO 32 Cb -0.08 -1.96 0.72 0.00 0.04 0.00 0.00 34.50 33.22 3hae s PRO 32 CO -0.07 -1.91 1.79 0.66 0.04 0.00 0.00 177.00 177.50 3hae h SER 33 N -1.22 0.00 -2.83 6.66 4.64 -1.99 -3.44 113.55 115.37 3hae h SER 33 Ca -0.44 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.34 3hae h SER 33 Cb 1.28 0.00 0.07 0.00 -0.31 0.00 0.00 62.40 63.44 3hae h SER 33 CO 0.50 0.39 0.94 -0.67 -0.87 0.00 0.00 176.83 177.12 3hae n ASP 34 N -3.83 3.83 -3.55 4.97 -0.08 -1.26 -4.96 116.55 111.67 3hae n ASP 34 Ca -0.01 1.09 -0.17 0.00 -1.51 0.00 0.00 54.79 54.20 3hae n ASP 34 Cb 0.46 -1.56 -0.06 0.00 2.34 0.00 0.00 41.12 42.29 3hae n ASP 34 CO 0.00 0.00 0.00 -0.51 0.12 0.00 0.00 177.20 176.81 3hae s ILE 35 N 0.71 0.01 -0.22 5.18 2.07 -1.26 -4.77 121.20 122.92 3hae s ILE 35 Ca 0.71 -0.09 0.02 0.00 -1.41 0.00 0.00 60.65 59.88 3hae s ILE 35 Cb -0.52 -0.94 0.04 0.00 0.13 0.00 0.00 42.46 41.16 3hae s ILE 35 CO 0.39 -0.05 -0.15 -1.61 -1.91 0.00 0.00 174.94 171.60 3hae s GLU 36 N -1.49 2.61 -0.09 3.50 2.02 -0.78 -5.00 118.70 119.46 3hae s GLU 36 Ca -0.10 -1.10 0.04 0.00 0.02 0.00 0.00 54.97 53.84 3hae s GLU 36 Cb -0.01 -2.74 -0.00 0.00 0.10 0.00 0.00 34.13 31.48 3hae s GLU 36 CO 0.07 -0.39 -0.23 0.08 0.02 0.00 0.00 175.26 174.80 3hae s VAL 37 N 1.19 2.00 0.07 2.63 1.01 -1.26 -1.71 120.40 124.34 3hae s VAL 37 Ca -0.02 -0.99 0.08 0.00 0.00 0.00 0.00 61.98 61.05 3hae s VAL 37 Cb -0.17 -1.72 -0.03 0.00 0.00 0.00 0.00 36.38 34.46 3hae s VAL 37 CO -0.09 0.55 -0.21 -1.81 0.00 0.00 0.00 175.10 173.54 3hae s ASP 38 N 0.27 2.56 -0.11 3.32 1.01 -0.69 -4.98 116.67 118.05 3hae s ASP 38 Ca -0.16 -0.61 -0.01 0.00 0.71 0.00 0.00 52.55 52.49 3hae s ASP 38 Cb -0.17 -0.18 -0.02 0.00 1.01 0.00 0.00 42.92 43.56 3hae s ASP 38 CO 0.08 0.12 -0.08 -0.76 0.21 0.00 0.00 175.17 174.73 3hae s LEU 39 N -1.54 3.03 -0.12 1.23 1.43 -1.26 -0.17 118.68 121.28 3hae s LEU 39 Ca 0.07 -0.16 0.03 0.00 -1.03 0.00 0.00 54.13 53.04 3hae s LEU 39 Cb -0.09 -1.69 0.01 0.00 0.03 0.00 0.00 46.19 44.45 3hae s LEU 39 CO 0.03 0.24 -0.22 -0.76 0.23 0.00 0.00 176.35 175.87 3hae s LEU 40 N -0.06 2.05 -0.28 1.79 1.43 0.11 -1.02 118.68 122.70 3hae s LEU 40 Ca -0.00 -0.56 -0.10 0.00 -1.03 0.00 0.00 54.13 52.43 3hae s LEU 40 Cb -0.13 -1.38 -0.04 0.00 0.03 0.00 0.00 46.19 44.67 3hae s LEU 40 CO 0.03 0.10 0.17 -0.75 0.23 0.00 0.00 176.35 176.13 3hae s LYS 41 N 0.68 3.81 -1.35 1.70 2.20 0.18 -2.04 119.74 124.93 3hae s LYS 41 Ca -0.11 -0.41 -0.08 0.00 -0.36 0.00 0.00 55.97 55.01 3hae s LYS 41 Cb -0.16 -3.60 0.01 0.00 -1.51 0.00 0.00 37.83 32.57 3hae s LYS 41 CO 0.02 -0.22 1.16 0.09 -0.36 0.00 0.00 175.35 176.04 3hae n ASN 42 N 5.03 -5.87 -0.62 1.43 3.02 -0.57 -0.52 115.26 117.16 3hae n ASN 42 Ca -0.14 -0.55 -0.08 0.00 -0.03 0.00 0.00 54.58 53.77 3hae n ASN 42 Cb 0.51 -5.02 -0.03 0.00 -0.61 0.00 0.00 39.78 34.63 3hae n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3hae n GLY 43 N -1.91 0.75 3.84 7.41 0.00 -1.26 -4.97 105.19 109.05 3hae n GLY 43 Ca -0.02 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.65 3hae n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3hae s GLU 44 N -2.62 3.30 -0.54 1.61 0.41 0.33 -5.03 118.70 116.15 3hae s GLU 44 Ca 0.00 -0.28 -0.28 0.00 -0.41 0.00 0.00 54.97 54.00 3hae s GLU 44 Cb 0.00 -3.05 0.03 0.00 -1.78 0.00 0.00 34.13 29.34 3hae s GLU 44 CO 0.00 0.72 1.13 0.50 -0.49 0.00 0.00 175.26 177.12 3hae s ARG 45 N -1.36 3.55 0.45 1.61 3.52 -1.26 0.51 118.95 125.97 3hae s ARG 45 Ca 0.19 0.27 -0.25 0.00 -0.13 0.00 0.00 55.73 55.82 3hae s ARG 45 Cb -0.12 -3.98 -0.08 0.00 -1.56 0.00 0.00 34.95 29.21 3hae s ARG 45 CO 0.09 -1.54 1.32 0.42 -0.81 0.00 0.00 175.30 174.78 3hae s ILE 46 N 4.62 2.47 -0.01 4.11 1.01 -0.19 -4.93 121.20 128.28 3hae s ILE 46 Ca 0.43 0.39 0.01 0.00 0.00 0.00 0.00 60.65 61.48 3hae s ILE 46 Cb -0.08 -3.22 0.02 0.00 0.01 0.00 0.00 42.46 39.19 3hae s ILE 46 CO 0.27 0.04 0.95 -1.84 0.00 0.00 0.00 174.94 174.35 3hae n GLU 47 N -0.27 0.13 -0.66 2.79 0.00 -1.26 -4.58 120.64 116.79 3hae n GLU 47 Ca 0.06 -1.06 0.05 0.00 0.00 0.00 0.00 57.16 56.21 3hae n GLU 47 Cb 0.44 -0.58 0.30 0.00 0.00 0.00 0.00 31.44 31.60 3hae n GLU 47 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.13 178.76 3hae n LYS 48 N -0.11 3.88 -1.75 3.44 4.76 -1.26 -5.01 118.16 122.11 3hae n LYS 48 Ca 0.01 -2.33 -0.42 0.00 -2.87 0.00 0.00 58.31 52.71 3hae n LYS 48 Cb 0.66 -2.07 -0.01 0.00 -1.84 0.00 0.00 35.03 31.78 3hae n LYS 48 CO 0.00 0.00 0.00 0.28 -1.37 0.00 0.00 177.40 176.31 3hae n VAL 49 N 0.46 1.52 -4.29 -0.18 0.31 -1.26 -4.95 118.33 109.94 3hae n VAL 49 Ca 0.20 -0.38 -0.22 0.00 -0.01 0.00 0.00 64.34 63.93 3hae n VAL 49 Cb 0.95 -1.94 -0.12 0.00 -0.91 0.00 0.00 33.84 31.82 3hae n VAL 49 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 3hae s GLU 50 N -1.31 1.16 0.12 5.55 2.12 -0.62 -4.99 118.70 120.73 3hae s GLU 50 Ca 0.59 -1.25 0.01 0.00 0.36 0.00 0.00 54.97 54.68 3hae s GLU 50 Cb -0.49 -1.30 -0.04 0.00 0.26 0.00 0.00 34.13 32.55 3hae s GLU 50 CO 0.56 0.28 -0.03 -3.38 -0.54 0.00 0.00 175.26 172.16 3hae s HIS 51 N -1.57 0.93 0.85 5.30 -3.43 -1.26 -1.07 115.29 115.03 3hae s HIS 51 Ca 0.10 -1.01 -0.11 0.00 -0.80 0.00 0.00 55.06 53.23 3hae s HIS 51 Cb -0.08 -0.54 0.19 0.00 -1.43 0.00 0.00 32.58 30.72 3hae s HIS 51 CO 0.05 -0.25 1.16 -1.13 -2.00 0.00 0.00 174.74 172.57 3hae n SER 52 N -0.09 0.40 -4.71 7.38 3.41 -0.21 -5.00 113.62 114.80 3hae n SER 52 Ca -0.10 -1.61 -0.38 0.00 -0.26 0.00 0.00 58.87 56.52 3hae n SER 52 Cb 0.62 -0.86 -0.06 0.00 -0.26 0.00 0.00 64.21 63.65 3hae n SER 52 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 3hae s ASP 53 N -5.34 6.68 0.09 4.04 1.01 -1.26 -4.81 116.67 117.07 3hae s ASP 53 Ca 0.68 0.81 -0.34 0.00 0.71 0.00 0.00 52.55 54.41 3hae s ASP 53 Cb -0.02 -2.29 -0.13 0.00 1.01 0.00 0.00 42.92 41.48 3hae s ASP 53 CO 0.47 -0.03 1.66 -0.11 0.21 0.00 0.00 175.17 177.38 3hae n LEU 54 N 3.82 3.18 -4.20 1.23 7.94 -1.26 -4.93 117.00 122.78 3hae n LEU 54 Ca -0.07 1.05 -0.12 0.00 -1.11 0.00 0.00 56.01 55.77 3hae n LEU 54 Cb 0.51 -1.41 -0.10 0.00 0.53 0.00 0.00 43.42 42.96 3hae n LEU 54 CO 0.43 -0.23 -0.25 -0.55 -1.11 0.00 0.00 177.39 175.68 3hae s SER 55 N 1.84 0.22 0.38 1.96 0.15 -1.24 -5.02 113.70 111.99 3hae s SER 55 Ca 0.83 -1.36 0.06 0.00 0.70 0.00 0.00 55.95 56.18 3hae s SER 55 Cb -0.69 0.36 -0.07 0.00 -1.71 0.00 0.00 66.02 63.91 3hae s SER 55 CO 0.42 -0.82 0.03 0.72 1.20 0.00 0.00 173.24 174.79 3hae s PHE 56 N -4.12 2.31 0.07 3.44 -0.12 -1.26 -0.82 117.98 117.48 3hae s PHE 56 Ca 0.36 -0.77 0.01 0.00 -0.05 0.00 0.00 56.93 56.48 3hae s PHE 56 Cb 0.07 -1.59 0.01 0.00 -0.63 0.00 0.00 43.02 40.88 3hae s PHE 56 CO 0.10 0.29 0.08 0.43 -0.05 0.00 0.00 175.22 176.07 3hae n SER 57 N -0.86 0.68 0.25 1.98 7.64 0.19 -4.90 113.62 118.60 3hae n SER 57 Ca -0.04 -1.22 0.09 0.00 1.01 0.00 0.00 58.87 58.71 3hae n SER 57 Cb 0.67 -0.03 0.63 0.00 -1.01 0.00 0.00 64.21 64.47 3hae n SER 57 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 3hae h LYS 58 N 0.00 0.00 -0.11 1.43 1.57 -2.02 -1.14 116.57 116.29 3hae h LYS 58 Ca -0.04 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 3hae h LYS 58 Cb 0.16 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.47 3hae h LYS 58 CO 0.06 0.15 0.00 -0.40 -0.57 0.00 0.00 179.45 178.69 3hae n ASP 59 N -3.96 1.93 0.00 0.86 3.85 -1.26 -4.90 116.55 113.07 3hae n ASP 59 Ca -0.02 -1.69 0.00 0.00 -0.71 0.00 0.00 54.79 52.37 3hae n ASP 59 Cb 0.24 -0.06 0.00 0.00 -1.35 0.00 0.00 41.12 39.94 3hae n ASP 59 CO 0.00 0.00 0.00 0.79 -1.01 0.00 0.00 177.20 176.98 3hae n TRP 60 N 0.50 0.00 -2.40 2.11 7.02 -0.43 -5.05 117.44 119.20 3hae n TRP 60 Ca 0.17 0.00 -0.30 0.00 -1.02 0.00 0.00 57.50 56.35 3hae n TRP 60 Cb 0.40 0.00 -0.01 0.00 -2.42 0.00 0.00 31.31 29.28 3hae n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3hae s SER 61 N -2.05 6.40 0.26 -0.99 1.04 -1.26 -4.66 113.70 112.44 3hae s SER 61 Ca 0.00 1.28 0.06 0.00 0.48 0.00 0.00 55.95 57.76 3hae s SER 61 Cb 0.00 -2.40 -0.03 0.00 0.10 0.00 0.00 66.02 63.70 3hae s SER 61 CO 0.00 -0.63 0.37 -0.36 0.98 0.00 0.00 173.24 173.60 3hae s PHE 62 N -2.76 3.34 -0.06 5.02 0.08 -0.95 0.54 117.98 123.18 3hae s PHE 62 Ca 0.53 -0.07 -0.05 0.00 0.12 0.00 0.00 56.93 57.46 3hae s PHE 62 Cb -0.10 -1.65 0.02 0.00 -0.57 0.00 0.00 43.02 40.71 3hae s PHE 62 CO 0.41 0.35 0.16 1.52 -0.10 0.00 0.00 175.22 177.55 3hae s TYR 63 N -2.04 -0.17 -0.01 0.36 -0.85 -0.00 -1.78 117.35 112.86 3hae s TYR 63 Ca 0.36 0.42 0.02 0.00 -0.52 0.00 0.00 57.07 57.35 3hae s TYR 63 Cb -0.09 0.05 -0.00 0.00 0.38 0.00 0.00 41.96 42.30 3hae s TYR 63 CO 0.29 -0.09 -0.07 -0.51 -1.52 0.00 0.00 175.55 173.66 3hae s LEU 64 N 0.12 1.94 -0.16 -3.49 1.43 -0.42 -3.69 118.68 114.41 3hae s LEU 64 Ca -0.00 -0.13 -0.15 0.00 -1.03 0.00 0.00 54.13 52.82 3hae s LEU 64 Cb -0.01 -0.37 -0.04 0.00 0.03 0.00 0.00 46.19 45.79 3hae s LEU 64 CO -0.00 0.07 0.36 -0.22 0.23 0.00 0.00 176.35 176.80 3hae s LEU 65 N -0.05 4.23 -0.13 1.79 2.96 -1.26 -1.73 118.68 124.47 3hae s LEU 65 Ca 0.01 0.58 -0.07 0.00 -0.22 0.00 0.00 54.13 54.43 3hae s LEU 65 Cb -0.04 -2.49 -0.04 0.00 0.50 0.00 0.00 46.19 44.12 3hae s LEU 65 CO -0.00 0.03 0.12 -0.31 -1.32 0.00 0.00 176.35 174.86 3hae s TYR 66 N 0.74 3.50 0.06 5.38 1.51 -0.63 -1.05 117.35 126.86 3hae s TYR 66 Ca 0.19 0.43 -0.13 0.00 -1.01 0.00 0.00 57.07 56.55 3hae s TYR 66 Cb -0.14 -1.97 0.02 0.00 -0.11 0.00 0.00 41.96 39.76 3hae s TYR 66 CO 0.06 0.59 0.30 1.52 -1.11 0.00 0.00 175.55 176.92 3hae s TYR 67 N -0.68 -0.07 -0.12 2.71 -0.85 -0.23 0.18 117.35 118.29 3hae s TYR 67 Ca 0.13 -0.14 -0.29 0.00 -0.52 0.00 0.00 57.07 56.24 3hae s TYR 67 Cb -0.12 0.09 0.07 0.00 0.38 0.00 0.00 41.96 42.39 3hae s TYR 67 CO 0.03 -0.54 0.71 -0.08 -1.52 0.00 0.00 175.55 174.15 3hae s THR 68 N -2.97 0.00 0.26 -3.49 -1.32 -1.02 -1.59 115.64 105.51 3hae s THR 68 Ca -0.02 0.00 -0.30 0.00 -1.21 0.00 0.00 61.69 60.16 3hae s THR 68 Cb 0.01 -1.00 -0.10 0.00 -1.51 0.00 0.00 72.50 69.89 3hae s THR 68 CO -0.06 0.00 1.44 -0.70 -2.21 0.00 0.00 174.62 173.09 3hae s GLU 69 N -0.76 4.26 0.05 7.08 2.12 -1.26 -1.41 118.70 128.79 3hae s GLU 69 Ca -0.07 2.31 0.00 0.00 0.36 0.00 0.00 54.97 57.57 3hae s GLU 69 Cb -0.01 -3.10 -0.00 0.00 0.26 0.00 0.00 34.13 31.27 3hae s GLU 69 CO 0.07 -0.42 0.06 1.97 -0.54 0.00 0.00 175.26 176.40 3hae n PHE 70 N 2.22 -0.44 -3.13 5.30 -1.74 0.14 -4.84 117.46 114.96 3hae n PHE 70 Ca 0.06 -0.36 -0.11 0.00 -0.56 0.00 0.00 57.45 56.48 3hae n PHE 70 Cb 0.40 0.07 -0.04 0.00 1.52 0.00 0.00 39.48 41.43 3hae n PHE 70 CO 0.00 0.00 0.00 0.99 -0.56 0.00 0.00 176.76 177.19 3hae s THR 71 N -2.40 -0.55 0.27 1.97 2.01 -1.26 -1.51 115.64 114.17 3hae s THR 71 Ca 0.05 -1.15 -0.31 0.00 0.31 0.00 0.00 61.69 60.59 3hae s THR 71 Cb -0.00 -0.43 -0.13 0.00 0.01 0.00 0.00 72.50 71.95 3hae s THR 71 CO 0.03 -0.41 1.49 -2.65 -0.69 0.00 0.00 174.62 172.39 3hae n PRO 72 N 3.54 2.34 -4.26 4.92 -0.02 -1.26 -4.74 135.00 135.51 3hae n PRO 72 Ca 0.17 0.83 -0.15 0.00 -2.02 0.00 0.00 63.50 62.34 3hae n PRO 72 Cb 0.52 -2.54 -0.10 0.00 -0.02 0.00 0.00 33.50 31.35 3hae n PRO 72 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 3hae s THR 73 N -0.08 1.19 0.27 3.45 -4.23 -1.26 0.27 115.64 115.25 3hae s THR 73 Ca 0.66 -2.07 -0.02 0.00 -1.18 0.00 0.00 61.69 59.08 3hae s THR 73 Cb -0.58 -1.90 0.31 0.00 1.34 0.00 0.00 72.50 71.68 3hae s THR 73 CO 0.50 -0.71 1.63 -0.08 -0.54 0.00 0.00 174.62 175.42 3hae h GLU 74 N 2.74 0.14 -0.02 3.99 4.57 -1.96 -3.05 114.58 121.00 3hae h GLU 74 Ca -0.37 -0.01 0.00 0.00 -1.18 0.00 0.00 59.36 57.80 3hae h GLU 74 Cb 1.19 -0.03 0.00 0.00 -0.16 0.00 0.00 28.75 29.75 3hae h GLU 74 CO 0.63 0.09 -0.20 1.17 -1.18 0.00 0.00 179.01 179.52 3hae n LYS 75 N -5.31 1.84 -3.12 1.92 4.81 -1.26 -4.95 118.16 112.09 3hae n LYS 75 Ca 0.19 -1.52 -0.41 0.00 -0.87 0.00 0.00 58.31 55.70 3hae n LYS 75 Cb 0.61 -1.47 -0.07 0.00 0.02 0.00 0.00 35.03 34.13 3hae n LYS 75 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 3hae s ASP 76 N -2.21 6.46 0.35 3.14 1.01 -1.15 -5.04 116.67 119.23 3hae s ASP 76 Ca 0.24 0.31 -0.27 0.00 0.71 0.00 0.00 52.55 53.54 3hae s ASP 76 Cb 0.19 -2.33 -0.09 0.00 1.01 0.00 0.00 42.92 41.70 3hae s ASP 76 CO 0.42 -0.52 1.18 -1.61 0.21 0.00 0.00 175.17 174.85 3hae s GLU 77 N 2.63 4.31 0.04 8.23 0.41 -1.26 -4.90 118.70 128.17 3hae s GLU 77 Ca 0.25 1.91 -0.01 0.00 -0.41 0.00 0.00 54.97 56.70 3hae s GLU 77 Cb -0.15 -2.92 -0.03 0.00 -1.78 0.00 0.00 34.13 29.25 3hae s GLU 77 CO 0.13 -0.12 -0.02 0.71 -0.49 0.00 0.00 175.26 175.47 3hae s TYR 78 N -1.28 0.44 -0.29 1.61 2.02 -1.26 -1.52 117.35 117.07 3hae s TYR 78 Ca 0.51 -0.91 -0.22 0.00 -0.37 0.00 0.00 57.07 56.07 3hae s TYR 78 Cb -0.33 -0.33 0.17 0.00 -0.40 0.00 0.00 41.96 41.07 3hae s TYR 78 CO 0.42 -0.34 1.21 0.00 -1.57 0.00 0.00 175.55 175.28 3hae s ALA 79 N -3.33 -2.22 0.04 3.71 0.00 -0.86 0.26 121.76 119.36 3hae s ALA 79 Ca 0.01 1.87 -0.12 0.00 0.00 0.00 0.00 51.96 53.72 3hae s ALA 79 Cb 0.04 -1.70 -0.06 0.00 0.00 0.00 0.00 23.12 21.40 3hae s ALA 79 CO -0.08 -0.21 0.40 0.00 0.00 0.00 0.00 175.76 175.87 3hae s ARG 81 N -1.52 0.78 -0.06 0.00 3.52 0.76 -0.87 118.95 121.56 3hae s ARG 81 Ca 0.28 -0.42 0.04 0.00 -0.13 0.00 0.00 55.73 55.50 3hae s ARG 81 Cb -0.15 -2.03 -0.02 0.00 -1.56 0.00 0.00 34.95 31.19 3hae s ARG 81 CO 0.16 -0.59 -0.16 0.08 -0.81 0.00 0.00 175.30 173.98 3hae s VAL 82 N 1.82 2.89 0.13 7.11 1.01 -0.08 -1.70 120.40 131.60 3hae s VAL 82 Ca -0.01 -0.78 0.07 0.00 0.00 0.00 0.00 61.98 61.27 3hae s VAL 82 Cb -0.17 -2.13 -0.04 0.00 0.00 0.00 0.00 36.38 34.05 3hae s VAL 82 CO -0.08 0.58 -0.17 0.21 0.00 0.00 0.00 175.10 175.65 3hae s ASN 83 N -0.55 2.32 -0.28 3.32 3.04 -0.69 -0.88 114.94 121.22 3hae s ASN 83 Ca 0.08 -0.81 -0.26 0.00 0.04 0.00 0.00 52.86 51.90 3hae s ASN 83 Cb -0.11 -0.11 0.18 0.00 -1.54 0.00 0.00 41.25 39.66 3hae s ASN 83 CO 0.01 -0.07 1.35 -2.28 -3.04 0.00 0.00 177.10 173.06 3hae s HIS 84 N -1.94 -0.12 0.58 0.43 2.46 -1.26 -1.87 115.29 113.57 3hae s HIS 84 Ca 0.11 0.26 0.36 0.00 0.47 0.00 0.00 55.06 56.26 3hae s HIS 84 Cb -0.06 0.47 1.37 0.00 -0.13 0.00 0.00 32.58 34.23 3hae s HIS 84 CO 0.05 -0.07 1.55 0.28 -2.47 0.00 0.00 174.74 174.07 3hae h VAL 85 N 2.81 0.12 0.00 0.89 2.07 -1.94 -0.15 116.25 120.05 3hae h VAL 85 Ca -0.21 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.31 3hae h VAL 85 Cb 1.19 0.15 0.00 0.00 -1.52 0.00 0.00 31.29 31.11 3hae h VAL 85 CO 0.19 0.00 -0.64 0.35 0.02 0.00 0.00 177.57 177.49 3hae n THR 86 N -3.68 0.32 -3.59 2.57 -2.24 -1.26 -4.81 114.28 101.60 3hae n THR 86 Ca 0.29 -0.25 -0.25 0.00 -2.27 0.00 0.00 64.05 61.56 3hae n THR 86 Cb 1.53 -0.09 -0.02 0.00 -2.10 0.00 0.00 70.33 69.65 3hae n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3hae s LEU 87 N -4.13 4.14 -0.01 3.22 1.43 -0.07 -4.91 118.68 118.35 3hae s LEU 87 Ca 0.06 0.38 0.16 0.00 -1.03 0.00 0.00 54.13 53.71 3hae s LEU 87 Cb 0.14 -3.20 -0.21 0.00 0.03 0.00 0.00 46.19 42.95 3hae s LEU 87 CO 0.72 -0.17 0.50 -1.54 0.23 0.00 0.00 176.35 176.10 3hae n SER 88 N -1.30 1.04 -4.09 2.29 3.41 -1.26 -4.81 113.62 108.91 3hae n SER 88 Ca -0.05 -0.41 -0.11 0.00 -0.26 0.00 0.00 58.87 58.03 3hae n SER 88 Cb 0.55 1.39 -0.11 0.00 -0.26 0.00 0.00 64.21 65.78 3hae n SER 88 CO 0.00 0.00 0.00 -1.10 -0.16 0.00 0.00 175.04 173.78 3hae s GLN 89 N -2.82 0.60 0.37 4.33 -1.52 -1.26 -5.12 119.66 114.25 3hae s GLN 89 Ca -0.00 -0.95 -0.28 0.00 -1.95 0.00 0.00 55.36 52.17 3hae s GLN 89 Cb 0.11 -0.17 -0.10 0.00 -0.22 0.00 0.00 33.01 32.63 3hae s GLN 89 CO 0.66 0.00 1.44 -2.14 -0.25 0.00 0.00 175.29 175.00 3hae s PRO 90 N -2.46 4.12 -0.17 2.91 0.02 -1.26 -4.90 135.00 133.26 3hae s PRO 90 Ca -0.03 2.47 -0.16 0.00 0.02 0.00 0.00 61.00 63.30 3hae s PRO 90 Cb -0.04 -2.95 -0.04 0.00 0.02 0.00 0.00 34.50 31.49 3hae s PRO 90 CO -0.02 -0.48 0.41 0.21 -0.33 0.00 0.00 177.00 176.78 3hae s LYS 91 N -2.07 4.25 -0.18 5.54 2.20 -0.06 -4.92 119.74 124.51 3hae s LYS 91 Ca 0.53 0.27 -0.06 0.00 -0.36 0.00 0.00 55.97 56.35 3hae s LYS 91 Cb -0.44 -3.48 -0.03 0.00 -1.51 0.00 0.00 37.83 32.36 3hae s LYS 91 CO 0.60 0.07 0.02 0.42 -0.36 0.00 0.00 175.35 176.10 3hae s ILE 92 N 0.94 4.35 -0.32 5.43 1.01 -1.26 -0.90 121.20 130.45 3hae s ILE 92 Ca 0.21 -0.19 0.02 0.00 0.00 0.00 0.00 60.65 60.69 3hae s ILE 92 Cb -0.14 -2.94 0.08 0.00 0.01 0.00 0.00 42.46 39.47 3hae s ILE 92 CO 0.08 0.47 0.02 -0.69 0.00 0.00 0.00 174.94 174.81 3hae s VAL 93 N 0.47 2.51 0.43 2.92 1.01 -0.05 -4.99 120.40 122.70 3hae s VAL 93 Ca 0.00 -1.95 -0.24 0.00 0.00 0.00 0.00 61.98 59.79 3hae s VAL 93 Cb -0.13 -2.66 -0.10 0.00 0.00 0.00 0.00 36.38 33.48 3hae s VAL 93 CO 0.02 -0.37 0.98 0.29 0.00 0.00 0.00 175.10 176.01 3hae n LYS 94 N 4.41 1.28 -2.08 2.72 5.02 -1.26 -2.39 118.16 125.86 3hae n LYS 94 Ca -0.05 0.46 -0.32 0.00 -2.02 0.00 0.00 58.31 56.38 3hae n LYS 94 Cb 0.42 -2.01 0.00 0.00 -0.02 0.00 0.00 35.03 33.42 3hae n LYS 94 CO 0.00 0.00 0.00 -0.46 -0.52 0.00 0.00 177.40 176.42 3hae s TRP 95 N -1.30 3.18 -0.44 2.13 -0.00 0.14 -4.89 118.94 117.76 3hae s TRP 95 Ca 0.64 1.47 0.05 0.00 -0.00 0.00 0.00 56.10 58.26 3hae s TRP 95 Cb -0.55 -2.91 0.18 0.00 -0.00 0.00 0.00 33.47 30.18 3hae s TRP 95 CO 0.56 -0.88 0.48 0.34 -0.00 0.00 0.00 176.95 177.46 3hae s ASP 96 N -3.08 0.36 0.15 5.86 -1.08 -1.26 -4.83 116.67 112.79 3hae s ASP 96 Ca 0.61 -2.44 -0.22 0.00 -0.52 0.00 0.00 52.55 49.99 3hae s ASP 96 Cb -0.14 0.50 0.03 0.00 -1.46 0.00 0.00 42.92 41.86 3hae s ASP 96 CO 0.38 -0.14 1.27 -2.11 0.52 0.00 0.00 175.17 175.10 3hae n ARG 97 N 3.03 -0.30 0.00 4.34 0.00 -1.26 -2.44 116.66 120.02 3hae n ARG 97 Ca 0.24 1.25 0.02 0.00 -0.00 0.00 0.00 57.85 59.36 3hae n ARG 97 Cb 0.50 -1.85 0.13 0.00 -0.00 0.00 0.00 32.46 31.25 3hae n ARG 97 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.63 177.38 3hae n ASP 98 N -5.09 0.00 0.00 2.89 10.43 -1.26 -5.00 116.55 118.52 3hae n ASP 98 Ca 0.04 -0.25 0.00 0.00 2.57 0.00 0.00 54.79 57.16 3hae n ASP 98 Cb 0.25 0.00 0.01 0.00 1.84 0.00 0.00 41.12 43.22 3hae n ASP 98 CO 0.00 0.00 0.00 0.23 -1.07 0.00 0.00 177.20 176.36