#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 -0.41 -0.13 3.17 1.10 -1.26 -5.18 121.20 118.48 3hae s ILE 1 Ca 0.00 0.00 0.02 0.00 -0.51 0.00 0.00 60.65 60.16 3hae s ILE 1 Cb 0.00 -1.00 0.01 0.00 0.15 0.00 0.00 42.46 41.62 3hae s ILE 1 CO 0.00 0.00 -0.20 -1.10 -2.11 0.00 0.00 174.94 171.53 3hae s GLN 2 N 2.62 2.83 -0.11 3.50 -0.21 -1.26 -4.67 119.66 122.36 3hae s GLN 2 Ca -0.00 -0.79 0.00 0.00 0.02 0.00 0.00 55.36 54.60 3hae s GLN 2 Cb -0.08 -2.31 -0.02 0.00 1.00 0.00 0.00 33.01 31.61 3hae s GLN 2 CO -0.15 -0.03 -0.12 1.03 -2.12 0.00 0.00 175.29 173.90 3hae s ARG 3 N 0.85 3.15 0.37 2.91 0.52 -0.26 -4.95 118.95 121.55 3hae s ARG 3 Ca -0.07 -0.66 -0.22 0.00 -0.52 0.00 0.00 55.73 54.26 3hae s ARG 3 Cb -0.15 -2.60 -0.10 0.00 0.52 0.00 0.00 34.95 32.62 3hae s ARG 3 CO -0.02 0.35 0.91 -0.08 0.02 0.00 0.00 175.30 176.49 3hae s THR 4 N -0.00 4.36 0.35 0.02 -1.32 -1.26 -1.80 115.64 115.99 3hae s THR 4 Ca -0.03 1.55 -0.27 0.00 -1.21 0.00 0.00 61.69 61.73 3hae s THR 4 Cb -0.14 -3.76 -0.09 0.00 -1.51 0.00 0.00 72.50 66.99 3hae s THR 4 CO 0.04 -0.11 1.15 -2.16 -2.21 0.00 0.00 174.62 171.33 3hae s PRO 5 N -2.68 4.31 0.10 7.08 0.04 -1.26 -4.42 135.00 138.17 3hae s PRO 5 Ca 0.56 1.83 -0.12 0.00 0.04 0.00 0.00 61.00 63.31 3hae s PRO 5 Cb -0.13 -2.88 -0.06 0.00 0.04 0.00 0.00 34.50 31.46 3hae s PRO 5 CO 0.18 -0.10 0.47 0.15 0.04 0.00 0.00 177.00 177.74 3hae s LYS 6 N -1.97 3.88 -0.08 4.56 1.02 -0.25 -4.91 119.74 121.99 3hae s LYS 6 Ca 0.52 0.34 0.03 0.00 0.02 0.00 0.00 55.97 56.88 3hae s LYS 6 Cb -0.31 -2.99 0.01 0.00 -0.52 0.00 0.00 37.83 34.01 3hae s LYS 6 CO 0.40 0.54 -0.18 0.42 -0.92 0.00 0.00 175.35 175.61 3hae s ILE 7 N -1.40 1.57 0.01 2.17 1.09 -1.25 -0.74 121.20 122.65 3hae s ILE 7 Ca 0.34 -0.73 0.04 0.00 -1.10 0.00 0.00 60.65 59.19 3hae s ILE 7 Cb -0.15 -1.39 -0.01 0.00 -1.06 0.00 0.00 42.46 39.85 3hae s ILE 7 CO 0.18 0.45 -0.11 -1.10 -0.10 0.00 0.00 174.94 174.26 3hae s GLN 8 N 0.51 0.84 -0.04 2.79 -0.21 0.26 -4.97 119.66 118.84 3hae s GLN 8 Ca -0.17 -0.51 0.03 0.00 0.02 0.00 0.00 55.36 54.74 3hae s GLN 8 Cb -0.17 -0.81 0.00 0.00 1.00 0.00 0.00 33.01 33.04 3hae s GLN 8 CO 0.06 0.21 -0.12 0.54 -2.12 0.00 0.00 175.29 173.86 3hae s VAL 9 N -0.50 1.06 -0.04 1.09 0.11 -1.26 0.12 120.40 120.98 3hae s VAL 9 Ca 0.02 -0.49 -0.31 0.00 -2.93 0.00 0.00 61.98 58.27 3hae s VAL 9 Cb -0.06 -0.93 0.12 0.00 -1.53 0.00 0.00 36.38 33.98 3hae s VAL 9 CO 0.00 0.32 1.22 -0.72 -3.33 0.00 0.00 175.10 172.59 3hae s TYR 10 N 0.25 -0.08 -0.10 1.54 1.13 -1.11 -4.55 117.35 114.43 3hae s TYR 10 Ca -0.06 -0.03 0.01 0.00 -1.41 0.00 0.00 57.07 55.59 3hae s TYR 10 Cb -0.11 0.55 -0.02 0.00 -1.10 0.00 0.00 41.96 41.28 3hae s TYR 10 CO 0.02 -0.33 -0.15 -1.54 -2.51 0.00 0.00 175.55 171.03 3hae s SER 11 N -2.77 3.89 0.30 -0.18 1.04 -1.26 -0.79 113.70 113.93 3hae s SER 11 Ca 0.12 -0.32 0.12 0.00 0.48 0.00 0.00 55.95 56.35 3hae s SER 11 Cb 0.03 -1.36 0.97 0.00 0.10 0.00 0.00 66.02 65.76 3hae s SER 11 CO -0.04 0.22 1.36 -1.14 0.98 0.00 0.00 173.24 174.62 3hae n ARG 12 N 3.18 -0.06 -4.52 4.02 0.63 -0.76 -4.47 116.66 114.68 3hae n ARG 12 Ca -0.18 1.24 -0.29 0.00 -0.92 0.00 0.00 57.85 57.69 3hae n ARG 12 Cb 0.53 -2.11 -0.13 0.00 0.45 0.00 0.00 32.46 31.19 3hae n ARG 12 CO 0.00 0.00 0.00 -1.01 -2.51 0.00 0.00 177.63 174.11 3hae s HIS 13 N -5.52 2.34 0.31 -0.14 3.76 -1.26 -5.03 115.29 109.75 3hae s HIS 13 Ca -0.09 -0.37 -0.25 0.00 -0.15 0.00 0.00 55.06 54.20 3hae s HIS 13 Cb 0.28 -1.30 -0.16 0.00 1.11 0.00 0.00 32.58 32.51 3hae s HIS 13 CO 0.68 0.29 0.36 -2.30 -0.85 0.00 0.00 174.74 172.91 3hae n PRO 14 N 1.14 0.10 -4.12 8.40 -0.01 -1.26 -4.89 135.00 134.36 3hae n PRO 14 Ca -0.17 0.04 -0.34 0.00 -0.01 0.00 0.00 63.50 63.01 3hae n PRO 14 Cb 0.53 -1.07 -0.10 0.00 -0.01 0.00 0.00 33.50 32.84 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 -1.33 3.31 0.04 3.55 0.00 -1.26 -5.06 121.76 121.01 3hae s ALA 15 Ca 0.62 -0.76 0.07 0.00 0.00 0.00 0.00 51.96 51.89 3hae s ALA 15 Cb -0.77 -1.81 -0.03 0.00 0.00 0.00 0.00 23.12 20.51 3hae s ALA 15 CO 0.59 0.22 -0.20 -1.21 0.00 0.00 0.00 175.76 175.16 3hae s GLU 16 N 0.28 2.02 0.10 0.00 2.02 -1.26 -5.09 118.70 116.76 3hae s GLU 16 Ca 0.02 -1.00 -0.32 0.00 0.02 0.00 0.00 54.97 53.69 3hae s GLU 16 Cb -0.13 -2.14 -0.11 0.00 0.10 0.00 0.00 34.13 31.85 3hae s GLU 16 CO 0.01 0.54 1.84 0.09 0.02 0.00 0.00 175.26 177.76 3hae n ASN 17 N 1.63 3.95 0.00 -0.19 3.02 -1.26 -3.30 115.26 119.10 3hae n ASN 17 Ca -0.16 0.98 0.00 0.00 -0.03 0.00 0.00 54.58 55.37 3hae n ASN 17 Cb 0.52 -1.52 0.00 0.00 -0.61 0.00 0.00 39.78 38.17 3hae n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3hae n GLY 18 N 4.24 3.10 3.62 7.41 0.00 -0.65 -5.00 105.19 117.90 3hae n GLY 18 Ca 0.19 -0.99 -0.41 0.00 0.00 0.00 0.00 46.02 44.81 3hae n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3hae s LYS 19 N 0.00 4.02 0.22 1.61 2.20 -1.21 -4.92 119.74 121.66 3hae s LYS 19 Ca 0.00 0.52 -0.29 0.00 -0.36 0.00 0.00 55.97 55.84 3hae s LYS 19 Cb 0.00 -3.69 -0.16 0.00 -1.51 0.00 0.00 37.83 32.47 3hae s LYS 19 CO 0.00 -0.53 0.75 0.45 -0.36 0.00 0.00 175.35 175.66 3hae n SER 20 N 5.90 -0.16 -1.05 1.43 2.88 -1.26 -4.47 113.62 116.89 3hae n SER 20 Ca 0.01 1.15 0.00 0.00 -1.33 0.00 0.00 58.87 58.70 3hae n SER 20 Cb 0.49 -1.08 0.00 0.00 -0.75 0.00 0.00 64.21 62.86 3hae n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3hae n ASN 21 N 1.71 0.71 -4.28 -3.46 2.85 0.59 -4.98 115.26 108.40 3hae n ASN 21 Ca 0.15 -0.78 -0.30 0.00 -0.11 0.00 0.00 54.58 53.54 3hae n ASN 21 Cb 0.27 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.13 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 -1.34 2.26 -0.29 1.20 0.40 -1.26 -1.90 117.98 117.05 3hae s PHE 22 Ca 0.00 -0.48 -0.08 0.00 -0.60 0.00 0.00 56.93 55.76 3hae s PHE 22 Cb 0.00 -1.46 -0.01 0.00 0.51 0.00 0.00 43.02 42.06 3hae s PHE 22 CO 0.00 -0.08 0.11 -1.17 0.70 0.00 0.00 175.22 174.78 3hae s LEU 23 N -0.49 3.88 0.27 -0.37 2.96 -0.17 -1.82 118.68 122.94 3hae s LEU 23 Ca 0.07 -0.52 0.03 0.00 -0.22 0.00 0.00 54.13 53.48 3hae s LEU 23 Cb -0.10 -1.94 -0.03 0.00 0.50 0.00 0.00 46.19 44.61 3hae s LEU 23 CO 0.00 -0.16 0.43 0.20 -1.32 0.00 0.00 176.35 175.50 3hae s ASN 24 N 1.57 6.32 -0.22 3.68 0.01 0.03 -2.09 114.94 124.25 3hae s ASN 24 Ca 0.04 0.24 -0.03 0.00 -0.71 0.00 0.00 52.86 52.40 3hae s ASN 24 Cb -0.17 -1.94 0.10 0.00 0.41 0.00 0.00 41.25 39.66 3hae s ASN 24 CO 0.04 -0.15 0.25 0.00 -1.51 0.00 0.00 177.10 175.74 3hae s TYR 26 N 2.36 3.27 -0.14 0.00 5.04 0.33 -2.33 117.35 125.88 3hae s TYR 26 Ca 0.08 0.68 0.02 0.00 -2.44 0.00 0.00 57.07 55.41 3hae s TYR 26 Cb -0.16 -2.76 0.01 0.00 0.35 0.00 0.00 41.96 39.40 3hae s TYR 26 CO -0.15 -0.30 -0.20 0.14 -1.34 0.00 0.00 175.55 173.70 3hae s VAL 27 N 2.37 2.22 0.11 3.14 -7.23 -1.00 0.92 120.40 120.93 3hae s VAL 27 Ca 0.23 -0.93 0.01 0.00 -1.81 0.00 0.00 61.98 59.48 3hae s VAL 27 Cb -0.16 -1.90 -0.00 0.00 0.56 0.00 0.00 36.38 34.88 3hae s VAL 27 CO 0.09 0.54 0.11 -1.54 -0.31 0.00 0.00 175.10 174.00 3hae n SER 28 N 4.03 -0.30 -2.14 4.85 3.41 0.08 -1.54 113.62 122.00 3hae n SER 28 Ca -0.20 -1.65 -0.20 0.00 -0.26 0.00 0.00 58.87 56.56 3hae n SER 28 Cb 0.52 0.63 -0.02 0.00 -0.26 0.00 0.00 64.21 65.08 3hae n SER 28 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3hae n GLY 29 N -0.19 -0.03 3.52 5.00 0.00 -0.82 -1.09 105.19 111.58 3hae n GLY 29 Ca 0.02 -0.05 -0.25 0.00 0.00 0.00 0.00 46.02 45.74 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 -2.95 2.35 -0.29 1.61 -0.71 -1.21 -4.23 117.98 112.55 3hae s PHE 30 Ca 0.00 -0.45 -0.16 0.00 -1.04 0.00 0.00 56.93 55.28 3hae s PHE 30 Cb 0.00 -1.25 0.16 0.00 -1.21 0.00 0.00 43.02 40.71 3hae s PHE 30 CO 0.00 0.62 1.01 -1.58 -1.34 0.00 0.00 175.22 173.93 3hae s HIS 31 N -2.59 -0.51 1.14 3.49 2.46 -0.74 -0.60 115.29 117.93 3hae s HIS 31 Ca 0.32 1.01 -0.19 0.00 0.47 0.00 0.00 55.06 56.67 3hae s HIS 31 Cb 0.00 0.30 0.27 0.00 -0.13 0.00 0.00 32.58 33.02 3hae s HIS 31 CO 0.16 -0.25 1.18 -2.14 -2.47 0.00 0.00 174.74 171.22 3hae s PRO 32 N 1.37 -0.76 0.39 2.88 0.02 -1.26 -1.10 135.00 136.54 3hae s PRO 32 Ca -0.09 -0.22 0.21 0.00 0.02 0.00 0.00 61.00 60.92 3hae s PRO 32 Cb -0.04 -1.66 0.43 0.00 0.02 0.00 0.00 34.50 33.25 3hae s PRO 32 CO -0.14 -3.38 1.62 0.66 -0.33 0.00 0.00 177.00 175.43 3hae h SER 33 N -2.34 0.00 -2.37 2.53 4.64 -1.99 -3.44 113.55 110.59 3hae h SER 33 Ca -0.44 0.00 -0.56 0.00 -0.47 0.00 0.00 61.79 60.32 3hae h SER 33 Cb 1.27 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.36 3hae h SER 33 CO 0.33 0.23 1.28 -0.62 -0.87 0.00 0.00 176.83 177.18 3hae s ASP 34 N -6.26 6.14 0.05 4.97 -1.08 -1.26 -4.93 116.67 114.30 3hae s ASP 34 Ca 0.04 2.14 -0.10 0.00 -0.52 0.00 0.00 52.55 54.11 3hae s ASP 34 Cb 0.07 -2.52 0.00 0.00 -1.46 0.00 0.00 42.92 39.01 3hae s ASP 34 CO 0.68 -1.38 0.20 -0.51 0.52 0.00 0.00 175.17 174.69 3hae s ILE 35 N 5.81 0.11 -0.03 4.11 2.07 -1.26 -4.71 121.20 127.29 3hae s ILE 35 Ca 0.87 -0.91 0.07 0.00 -1.41 0.00 0.00 60.65 59.26 3hae s ILE 35 Cb -0.35 -0.97 -0.02 0.00 0.13 0.00 0.00 42.46 41.26 3hae s ILE 35 CO 0.36 -0.50 -0.24 -1.61 -1.91 0.00 0.00 174.94 171.03 3hae s GLU 36 N -2.74 2.19 -0.33 3.50 2.02 -0.84 -5.02 118.70 117.48 3hae s GLU 36 Ca -0.04 -0.88 0.01 0.00 0.02 0.00 0.00 54.97 54.08 3hae s GLU 36 Cb -0.00 -2.00 0.14 0.00 0.10 0.00 0.00 34.13 32.37 3hae s GLU 36 CO -0.05 0.47 0.32 0.08 0.02 0.00 0.00 175.26 176.09 3hae s VAL 37 N -0.40 -0.31 0.24 2.63 1.01 -1.26 -2.27 120.40 120.04 3hae s VAL 37 Ca 0.04 -0.82 0.02 0.00 0.00 0.00 0.00 61.98 61.21 3hae s VAL 37 Cb -0.11 -0.87 -0.04 0.00 0.00 0.00 0.00 36.38 35.37 3hae s VAL 37 CO 0.01 -0.58 0.41 -1.81 0.00 0.00 0.00 175.10 173.13 3hae s ASP 38 N 1.84 6.34 0.17 3.32 1.01 -0.83 -4.96 116.67 123.56 3hae s ASP 38 Ca 0.13 0.29 0.07 0.00 0.71 0.00 0.00 52.55 53.75 3hae s ASP 38 Cb -0.15 -1.96 -0.04 0.00 1.01 0.00 0.00 42.92 41.78 3hae s ASP 38 CO -0.18 -0.10 0.02 -0.76 0.21 0.00 0.00 175.17 174.37 3hae s LEU 39 N -3.74 3.40 0.08 1.23 1.43 -1.26 -1.79 118.68 118.02 3hae s LEU 39 Ca 0.37 -0.35 0.07 0.00 -1.03 0.00 0.00 54.13 53.19 3hae s LEU 39 Cb -0.10 -2.05 -0.03 0.00 0.03 0.00 0.00 46.19 44.04 3hae s LEU 39 CO 0.31 0.09 -0.18 -0.76 0.23 0.00 0.00 176.35 176.03 3hae s LEU 40 N -2.98 2.26 -0.12 1.79 1.43 -0.56 -1.17 118.68 119.33 3hae s LEU 40 Ca 0.28 -0.61 0.00 0.00 -1.03 0.00 0.00 54.13 52.77 3hae s LEU 40 Cb -0.09 -0.76 0.02 0.00 0.03 0.00 0.00 46.19 45.39 3hae s LEU 40 CO 0.19 0.03 -0.10 -0.75 0.23 0.00 0.00 176.35 175.96 3hae s LYS 41 N -1.65 1.79 -0.45 1.70 2.20 0.06 -2.66 119.74 120.73 3hae s LYS 41 Ca 0.04 -0.36 -0.05 0.00 -0.36 0.00 0.00 55.97 55.23 3hae s LYS 41 Cb -0.10 -1.75 0.05 0.00 -1.51 0.00 0.00 37.83 34.53 3hae s LYS 41 CO 0.03 -0.24 0.13 0.09 -0.36 0.00 0.00 175.35 175.00 3hae n ASN 42 N 4.81 -1.38 -1.44 1.43 3.02 -0.78 -1.37 115.26 119.56 3hae n ASN 42 Ca -0.15 0.12 -0.03 0.00 -0.03 0.00 0.00 54.58 54.50 3hae n ASN 42 Cb 0.50 -1.29 0.01 0.00 -0.61 0.00 0.00 39.78 38.40 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 -0.64 0.35 3.34 7.41 0.00 -1.26 -5.05 105.19 109.34 3hae n GLY 43 Ca 0.02 -0.35 -0.15 0.00 0.00 0.00 0.00 46.02 45.54 3hae n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3hae s GLU 44 N -4.07 0.75 0.26 1.61 2.12 -0.47 -5.12 118.70 113.79 3hae s GLU 44 Ca 0.01 0.10 -0.29 0.00 0.36 0.00 0.00 54.97 55.15 3hae s GLU 44 Cb -0.00 0.35 -0.10 0.00 0.26 0.00 0.00 34.13 34.64 3hae s GLU 44 CO 0.11 -0.20 1.30 0.50 -0.54 0.00 0.00 175.26 176.44 3hae s ARG 45 N -0.97 4.39 -0.02 4.30 3.52 -1.26 -0.76 118.95 128.15 3hae s ARG 45 Ca -0.10 2.12 -0.30 0.00 -0.13 0.00 0.00 55.73 57.32 3hae s ARG 45 Cb -0.03 -3.14 -0.04 0.00 -1.56 0.00 0.00 34.95 30.18 3hae s ARG 45 CO 0.05 -0.20 1.20 0.42 -0.81 0.00 0.00 175.30 175.96 3hae s ILE 46 N -0.52 4.21 0.01 4.11 -1.09 -0.31 -4.84 121.20 122.76 3hae s ILE 46 Ca 0.53 1.55 -0.25 0.00 -2.23 0.00 0.00 60.65 60.25 3hae s ILE 46 Cb -0.38 -4.00 -0.16 0.00 -1.58 0.00 0.00 42.46 36.34 3hae s ILE 46 CO 0.45 0.04 1.20 1.05 -1.23 0.00 0.00 174.94 176.44 3hae h GLU 47 N 7.25 -0.52 -4.66 2.79 4.11 -1.94 -3.41 114.58 118.20 3hae h GLU 47 Ca -0.37 0.04 -0.71 0.00 0.07 0.00 0.00 59.36 58.39 3hae h GLU 47 Cb 1.18 0.12 -0.20 0.00 0.50 0.00 0.00 28.75 30.35 3hae h GLU 47 CO 0.85 -0.21 -0.26 0.15 0.07 0.00 0.00 179.01 179.61 3hae s LYS 48 N -4.66 3.04 -0.05 1.06 1.02 -1.26 -5.00 119.74 113.89 3hae s LYS 48 Ca -0.14 -0.97 -0.01 0.00 0.02 0.00 0.00 55.97 54.87 3hae s LYS 48 Cb 0.02 -4.02 0.03 0.00 -0.52 0.00 0.00 37.83 33.34 3hae s LYS 48 CO 0.51 -0.91 0.02 0.08 -0.92 0.00 0.00 175.35 174.13 3hae s VAL 49 N 1.98 0.17 0.30 3.17 1.01 -1.26 -4.76 120.40 121.00 3hae s VAL 49 Ca 0.09 0.23 0.07 0.00 0.00 0.00 0.00 61.98 62.37 3hae s VAL 49 Cb -0.19 -0.35 -0.03 0.00 0.00 0.00 0.00 36.38 35.81 3hae s VAL 49 CO 0.11 0.21 0.28 -1.61 0.00 0.00 0.00 175.10 174.09 3hae s GLU 50 N 1.89 2.88 0.07 2.72 2.02 -0.78 -4.92 118.70 122.59 3hae s GLU 50 Ca 0.03 -1.14 -0.02 0.00 0.02 0.00 0.00 54.97 53.85 3hae s GLU 50 Cb -0.12 -2.57 -0.03 0.00 0.10 0.00 0.00 34.13 31.51 3hae s GLU 50 CO -0.04 0.23 0.02 -3.38 0.02 0.00 0.00 175.26 172.11 3hae s HIS 51 N -2.21 0.54 0.67 1.61 -3.43 -1.26 -1.28 115.29 109.94 3hae s HIS 51 Ca 0.38 -1.03 -0.13 0.00 -0.80 0.00 0.00 55.06 53.47 3hae s HIS 51 Cb -0.07 -0.36 0.00 0.00 -1.43 0.00 0.00 32.58 30.73 3hae s HIS 51 CO 0.26 -0.43 1.08 -1.54 -2.00 0.00 0.00 174.74 172.11 3hae s SER 52 N -2.94 5.22 0.18 7.38 1.04 0.12 -4.99 113.70 119.72 3hae s SER 52 Ca 0.10 1.82 -0.32 0.00 0.48 0.00 0.00 55.95 58.04 3hae s SER 52 Cb 0.07 -2.53 -0.11 0.00 0.10 0.00 0.00 66.02 63.56 3hae s SER 52 CO -0.08 -1.55 1.63 -1.81 0.98 0.00 0.00 173.24 172.41 3hae s ASP 53 N -3.09 6.51 0.16 7.02 1.01 -1.26 -4.72 116.67 122.29 3hae s ASP 53 Ca 0.63 2.71 -0.34 0.00 0.71 0.00 0.00 52.55 56.26 3hae s ASP 53 Cb -0.17 -2.60 -0.14 0.00 1.01 0.00 0.00 42.92 41.02 3hae s ASP 53 CO 0.46 -0.88 1.52 -0.11 0.21 0.00 0.00 175.17 176.37 3hae n LEU 54 N 3.96 2.90 -4.10 1.23 7.94 -1.26 -4.93 117.00 122.74 3hae n LEU 54 Ca 0.15 1.10 -0.10 0.00 -1.11 0.00 0.00 56.01 56.05 3hae n LEU 54 Cb 0.37 -1.40 -0.09 0.00 0.53 0.00 0.00 43.42 42.83 3hae n LEU 54 CO 0.62 -0.42 -0.22 -0.55 -1.11 0.00 0.00 177.39 175.71 3hae s SER 55 N 0.75 0.23 0.26 1.96 0.15 -1.18 -5.02 113.70 110.85 3hae s SER 55 Ca 0.78 -1.13 0.02 0.00 0.70 0.00 0.00 55.95 56.32 3hae s SER 55 Cb -0.71 0.34 -0.05 0.00 -1.71 0.00 0.00 66.02 63.88 3hae s SER 55 CO 0.41 -0.78 0.06 0.72 1.20 0.00 0.00 173.24 174.84 3hae s PHE 56 N -4.03 1.62 0.54 3.44 -0.12 -1.26 -0.65 117.98 117.52 3hae s PHE 56 Ca 0.23 -1.05 0.07 0.00 -0.05 0.00 0.00 56.93 56.13 3hae s PHE 56 Cb 0.06 -0.98 0.07 0.00 -0.63 0.00 0.00 43.02 41.55 3hae s PHE 56 CO 0.02 -0.17 0.61 0.43 -0.05 0.00 0.00 175.22 176.06 3hae n SER 57 N -0.49 2.29 -0.32 1.98 7.64 0.18 -4.91 113.62 119.99 3hae n SER 57 Ca -0.02 -2.61 0.20 0.00 1.01 0.00 0.00 58.87 57.45 3hae n SER 57 Cb 0.66 -0.26 0.38 0.00 -1.01 0.00 0.00 64.21 63.98 3hae n SER 57 CO 0.00 0.00 0.00 1.17 -3.01 0.00 0.00 175.04 173.20 3hae n LYS 58 N -2.01 -0.07 -0.10 1.43 4.81 -1.26 0.54 118.16 121.50 3hae n LYS 58 Ca 0.08 1.36 0.07 0.00 -0.87 0.00 0.00 58.31 58.96 3hae n LYS 58 Cb 0.58 -2.27 0.27 0.00 0.02 0.00 0.00 35.03 33.64 3hae n LYS 58 CO 0.00 0.00 0.00 -0.40 1.17 0.00 0.00 177.40 178.17 3hae n ASP 59 N -5.29 1.38 -0.03 3.14 3.85 -1.26 -4.91 116.55 113.43 3hae n ASP 59 Ca 0.27 -1.82 -0.00 0.00 -0.71 0.00 0.00 54.79 52.53 3hae n ASP 59 Cb 0.91 -0.13 -0.00 0.00 -1.35 0.00 0.00 41.12 40.55 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 0.19 0.00 -3.23 2.11 7.02 0.19 -5.02 117.44 118.69 3hae n TRP 60 Ca 0.13 0.00 -0.31 0.00 -1.02 0.00 0.00 57.50 56.29 3hae n TRP 60 Cb 0.25 -0.46 -0.05 0.00 -2.42 0.00 0.00 31.31 28.63 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 -2.11 6.61 0.36 -0.99 1.04 -1.26 -4.72 113.70 112.63 3hae s SER 61 Ca 0.00 1.01 -0.06 0.00 0.48 0.00 0.00 55.95 57.38 3hae s SER 61 Cb 0.00 -2.26 -0.05 0.00 0.10 0.00 0.00 66.02 63.80 3hae s SER 61 CO 0.00 -0.19 0.65 -0.36 0.98 0.00 0.00 173.24 174.32 3hae s PHE 62 N -2.01 3.49 -0.02 5.02 0.08 0.23 -0.65 117.98 124.12 3hae s PHE 62 Ca 0.49 0.76 -0.01 0.00 0.12 0.00 0.00 56.93 58.29 3hae s PHE 62 Cb -0.11 -2.22 0.01 0.00 -0.57 0.00 0.00 43.02 40.14 3hae s PHE 62 CO 0.24 0.02 0.05 1.52 -0.10 0.00 0.00 175.22 176.95 3hae s TYR 63 N -2.28 -0.04 0.05 0.36 -0.85 0.17 -1.94 117.35 112.82 3hae s TYR 63 Ca 0.46 0.15 0.06 0.00 -0.52 0.00 0.00 57.07 57.22 3hae s TYR 63 Cb -0.10 -0.04 -0.02 0.00 0.38 0.00 0.00 41.96 42.18 3hae s TYR 63 CO 0.33 -0.05 -0.16 -0.51 -1.52 0.00 0.00 175.55 173.65 3hae s LEU 64 N 0.30 2.20 -0.15 -3.49 1.43 -0.59 -3.11 118.68 115.27 3hae s LEU 64 Ca -0.02 -0.52 -0.09 0.00 -1.03 0.00 0.00 54.13 52.46 3hae s LEU 64 Cb -0.03 -0.67 -0.05 0.00 0.03 0.00 0.00 46.19 45.47 3hae s LEU 64 CO -0.01 0.03 0.17 -0.22 0.23 0.00 0.00 176.35 176.55 3hae s LEU 65 N -1.33 4.32 0.02 1.79 2.96 -1.26 -2.39 118.68 122.79 3hae s LEU 65 Ca 0.02 0.42 0.08 0.00 -0.22 0.00 0.00 54.13 54.43 3hae s LEU 65 Cb -0.09 -2.14 -0.03 0.00 0.50 0.00 0.00 46.19 44.44 3hae s LEU 65 CO 0.02 0.29 -0.23 -0.31 -1.32 0.00 0.00 176.35 174.80 3hae s TYR 66 N -0.38 2.42 0.08 5.38 1.51 -0.98 0.15 117.35 125.53 3hae s TYR 66 Ca 0.13 -0.35 -0.26 0.00 -1.01 0.00 0.00 57.07 55.58 3hae s TYR 66 Cb -0.12 -1.45 0.09 0.00 -0.11 0.00 0.00 41.96 40.36 3hae s TYR 66 CO 0.02 0.14 0.75 1.52 -1.11 0.00 0.00 175.55 176.87 3hae s TYR 67 N -0.80 -0.44 -0.26 2.71 -0.85 -0.40 0.37 117.35 117.67 3hae s TYR 67 Ca 0.12 0.27 -0.21 0.00 -0.52 0.00 0.00 57.07 56.73 3hae s TYR 67 Cb -0.10 0.55 0.07 0.00 0.38 0.00 0.00 41.96 42.86 3hae s TYR 67 CO 0.02 -0.69 0.69 -0.08 -1.52 0.00 0.00 175.55 173.96 3hae s THR 68 N -3.43 -0.00 0.62 -3.49 -1.32 -0.89 -1.86 115.64 105.27 3hae s THR 68 Ca 0.03 0.00 -0.18 0.00 -1.21 0.00 0.00 61.69 60.34 3hae s THR 68 Cb -0.01 -0.97 -0.04 0.00 -1.51 0.00 0.00 72.50 69.97 3hae s THR 68 CO -0.11 0.00 0.90 1.21 -2.21 0.00 0.00 174.62 174.41 3hae n GLU 69 N 3.32 0.77 -3.60 7.08 2.13 -1.26 -1.00 120.64 128.08 3hae n GLU 69 Ca -0.16 0.31 -0.07 0.00 0.66 0.00 0.00 57.16 57.89 3hae n GLU 69 Cb 0.57 -2.11 -0.05 0.00 0.27 0.00 0.00 31.44 30.11 3hae n GLU 69 CO 0.00 0.00 0.00 -0.59 -0.41 0.00 0.00 177.13 176.13 3hae s PHE 70 N -1.58 -0.25 -0.37 4.31 -0.71 -0.80 -4.75 117.98 113.83 3hae s PHE 70 Ca 0.75 0.43 -0.07 0.00 -1.04 0.00 0.00 56.93 57.00 3hae s PHE 70 Cb -0.41 0.47 0.06 0.00 -1.21 0.00 0.00 43.02 41.93 3hae s PHE 70 CO 0.48 -0.23 0.17 0.99 -1.34 0.00 0.00 175.22 175.29 3hae s THR 71 N -1.07 3.95 0.45 -4.49 2.01 -1.26 -0.30 115.64 114.93 3hae s THR 71 Ca 0.02 -1.27 -0.25 0.00 0.31 0.00 0.00 61.69 60.50 3hae s THR 71 Cb -0.01 -3.33 -0.08 0.00 0.01 0.00 0.00 72.50 69.09 3hae s THR 71 CO -0.02 -0.33 1.30 -2.16 -0.69 0.00 0.00 174.62 172.72 3hae s PRO 72 N 1.40 3.75 0.14 4.92 0.04 -1.26 -4.83 135.00 139.16 3hae s PRO 72 Ca 0.01 2.12 0.00 0.00 0.04 0.00 0.00 61.00 63.18 3hae s PRO 72 Cb -0.21 -2.59 0.00 0.00 0.04 0.00 0.00 34.50 31.75 3hae s PRO 72 CO 0.02 -0.67 0.03 0.25 0.04 0.00 0.00 177.00 176.68 3hae n THR 73 N -0.24 0.00 0.00 1.26 -2.24 -1.26 -1.63 114.28 110.17 3hae n THR 73 Ca 0.06 -0.63 0.00 0.00 -2.27 0.00 0.00 64.05 61.21 3hae n THR 73 Cb 0.44 -0.02 0.00 0.00 -2.10 0.00 0.00 70.33 68.65 3hae n THR 73 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71 3hae n GLU 74 N -0.49 0.00 -2.97 -0.78 4.07 -1.26 -4.42 120.64 114.80 3hae n GLU 74 Ca -0.04 0.16 -0.28 0.00 -0.06 0.00 0.00 57.16 56.94 3hae n GLU 74 Cb 0.17 -1.07 -0.04 0.00 -0.06 0.00 0.00 31.44 30.44 3hae n GLU 74 CO 0.00 0.00 0.00 1.17 -0.06 0.00 0.00 177.13 178.24 3hae n LYS 75 N -0.82 3.37 -4.03 5.31 4.81 -1.26 -4.94 118.16 120.61 3hae n LYS 75 Ca 0.00 -4.83 -0.35 0.00 -0.87 0.00 0.00 58.31 52.26 3hae n LYS 75 Cb 0.00 -2.26 -0.12 0.00 0.02 0.00 0.00 35.03 32.66 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 -3.18 5.00 0.17 3.14 1.01 -1.26 -5.10 116.67 116.45 3hae s ASP 76 Ca 0.47 -0.16 -0.14 0.00 0.71 0.00 0.00 52.55 53.43 3hae s ASP 76 Cb 0.26 -1.86 -0.07 0.00 1.01 0.00 0.00 42.92 42.25 3hae s ASP 76 CO -0.12 0.07 0.57 -1.61 0.21 0.00 0.00 175.17 174.29 3hae s GLU 77 N 0.98 3.97 -0.01 8.23 2.02 -1.26 -4.81 118.70 127.82 3hae s GLU 77 Ca 0.02 0.49 -0.01 0.00 0.02 0.00 0.00 54.97 55.49 3hae s GLU 77 Cb -0.14 -2.85 0.00 0.00 0.10 0.00 0.00 34.13 31.24 3hae s GLU 77 CO 0.02 0.43 0.02 0.71 0.02 0.00 0.00 175.26 176.46 3hae s TYR 78 N -1.56 -0.02 0.23 1.61 2.02 -1.26 -1.87 117.35 116.51 3hae s TYR 78 Ca 0.41 0.06 -0.05 0.00 -0.37 0.00 0.00 57.07 57.12 3hae s TYR 78 Cb -0.14 -0.01 -0.03 0.00 -0.40 0.00 0.00 41.96 41.38 3hae s TYR 78 CO 0.20 -0.02 0.27 0.00 -1.57 0.00 0.00 175.55 174.43 3hae s ALA 79 N 0.09 0.69 -0.09 3.71 0.00 -1.09 -0.45 121.76 124.62 3hae s ALA 79 Ca -0.01 -1.42 0.04 0.00 0.00 0.00 0.00 51.96 50.57 3hae s ALA 79 Cb -0.01 1.27 -0.00 0.00 0.00 0.00 0.00 23.12 24.38 3hae s ALA 79 CO -0.00 -0.69 -0.23 0.00 0.00 0.00 0.00 175.76 174.83 3hae s ARG 81 N 0.24 3.07 -0.02 0.00 3.52 -0.74 -0.77 118.95 124.26 3hae s ARG 81 Ca -0.15 -0.86 0.02 0.00 -0.13 0.00 0.00 55.73 54.61 3hae s ARG 81 Cb -0.17 -2.34 0.00 0.00 -1.56 0.00 0.00 34.95 30.89 3hae s ARG 81 CO 0.07 0.16 -0.06 0.08 -0.81 0.00 0.00 175.30 174.75 3hae s VAL 82 N 0.39 0.50 0.07 7.11 1.01 -0.20 -1.96 120.40 127.32 3hae s VAL 82 Ca -0.17 -0.22 0.04 0.00 0.00 0.00 0.00 61.98 61.63 3hae s VAL 82 Cb -0.18 -0.45 -0.03 0.00 0.00 0.00 0.00 36.38 35.72 3hae s VAL 82 CO 0.08 0.16 -0.12 0.21 0.00 0.00 0.00 175.10 175.43 3hae s ASN 83 N 0.15 1.45 0.32 3.32 3.04 -0.96 -0.67 114.94 121.59 3hae s ASN 83 Ca -0.02 -0.63 -0.18 0.00 0.04 0.00 0.00 52.86 52.07 3hae s ASN 83 Cb -0.06 -0.02 0.03 0.00 -1.54 0.00 0.00 41.25 39.66 3hae s ASN 83 CO -0.00 -0.14 0.73 -2.28 -3.04 0.00 0.00 177.10 172.38 3hae s HIS 84 N -1.48 -0.01 -0.26 0.43 2.46 -1.26 -1.98 115.29 113.18 3hae s HIS 84 Ca -0.03 -0.53 0.20 0.00 0.47 0.00 0.00 55.06 55.18 3hae s HIS 84 Cb -0.09 0.72 0.31 0.00 -0.13 0.00 0.00 32.58 33.39 3hae s HIS 84 CO 0.02 -1.36 1.57 -0.39 -2.47 0.00 0.00 174.74 172.10 3hae h VAL 85 N 2.01 0.40 0.00 0.89 -1.51 -1.95 -3.21 116.25 112.88 3hae h VAL 85 Ca -0.25 -1.49 -0.11 0.00 -1.23 0.00 0.00 66.70 63.62 3hae h VAL 85 Cb 1.25 2.14 -0.02 0.00 -2.13 0.00 0.00 31.29 32.53 3hae h VAL 85 CO 0.31 0.22 -0.52 0.71 -1.23 0.00 0.00 177.57 177.06 3hae h THR 86 N 0.00 0.95 -3.40 7.19 1.35 -1.92 -3.44 112.91 113.64 3hae h THR 86 Ca -0.00 -2.19 -0.59 0.00 -0.55 0.00 0.00 66.41 63.07 3hae h THR 86 Cb 1.12 2.36 -0.11 0.00 -1.73 0.00 0.00 68.15 69.80 3hae h THR 86 CO 0.03 0.51 -0.24 -0.76 -0.25 0.00 0.00 175.52 174.81 3hae s LEU 87 N -6.60 4.20 0.01 3.87 1.43 -1.21 -4.97 118.68 115.40 3hae s LEU 87 Ca 0.03 0.55 -0.25 0.00 -1.03 0.00 0.00 54.13 53.43 3hae s LEU 87 Cb 0.08 -2.49 -0.18 0.00 0.03 0.00 0.00 46.19 43.64 3hae s LEU 87 CO 0.74 -0.01 1.32 0.77 0.23 0.00 0.00 176.35 179.41 3hae h SER 88 N 7.06 -0.11 -3.39 2.29 4.64 -1.86 -3.43 113.55 118.74 3hae h SER 88 Ca -0.38 -0.31 -0.67 0.00 -0.47 0.00 0.00 61.79 59.96 3hae h SER 88 Cb 1.17 0.03 -0.18 0.00 -0.31 0.00 0.00 62.40 63.11 3hae h SER 88 CO 0.73 0.26 -0.65 -1.10 -0.87 0.00 0.00 176.83 175.21 3hae s GLN 89 N -4.68 3.18 0.10 4.77 -1.52 -1.26 -5.07 119.66 115.18 3hae s GLN 89 Ca -0.15 -0.46 -0.36 0.00 -1.95 0.00 0.00 55.36 52.44 3hae s GLN 89 Cb 0.02 -2.81 -0.17 0.00 -0.22 0.00 0.00 33.01 29.84 3hae s GLN 89 CO 0.63 0.54 1.22 -0.35 -0.25 0.00 0.00 175.29 177.08 3hae n PRO 90 N 2.62 0.96 -3.16 2.91 -0.04 -1.26 -4.96 135.00 132.07 3hae n PRO 90 Ca -0.18 0.34 -0.39 0.00 -0.04 0.00 0.00 63.50 63.24 3hae n PRO 90 Cb 0.53 -1.90 -0.05 0.00 -0.04 0.00 0.00 33.50 32.03 3hae n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 3hae s LYS 91 N 0.10 4.38 -0.30 0.54 2.20 0.16 -4.85 119.74 121.98 3hae s LYS 91 Ca 0.81 0.72 -0.03 0.00 -0.36 0.00 0.00 55.97 57.11 3hae s LYS 91 Cb -0.96 -3.42 0.04 0.00 -1.51 0.00 0.00 37.83 31.98 3hae s LYS 91 CO 0.50 0.16 0.02 0.42 -0.36 0.00 0.00 175.35 176.09 3hae s ILE 92 N 0.51 3.22 -0.17 5.43 1.01 -1.26 -1.03 121.20 128.92 3hae s ILE 92 Ca 0.33 -1.21 -0.04 0.00 0.00 0.00 0.00 60.65 59.72 3hae s ILE 92 Cb -0.17 -2.79 -0.03 0.00 0.01 0.00 0.00 42.46 39.48 3hae s ILE 92 CO 0.16 -0.06 -0.02 -0.69 0.00 0.00 0.00 174.94 174.33 3hae s VAL 93 N 1.32 4.00 0.45 2.92 1.01 0.05 -4.91 120.40 125.23 3hae s VAL 93 Ca -0.03 -0.31 -0.14 0.00 0.00 0.00 0.00 61.98 61.49 3hae s VAL 93 Cb -0.19 -2.77 -0.08 0.00 0.00 0.00 0.00 36.38 33.34 3hae s VAL 93 CO -0.00 0.47 0.88 -0.54 0.00 0.00 0.00 175.10 175.91 3hae s LYS 94 N 0.53 3.91 -0.25 2.72 1.02 -1.26 -0.15 119.74 126.25 3hae s LYS 94 Ca -0.02 0.76 -0.24 0.00 0.02 0.00 0.00 55.97 56.50 3hae s LYS 94 Cb -0.14 -2.26 -0.01 0.00 -0.52 0.00 0.00 37.83 34.91 3hae s LYS 94 CO 0.02 -0.14 0.80 -0.46 -0.92 0.00 0.00 175.35 174.66 3hae s TRP 95 N -2.45 3.29 -0.85 3.18 -0.00 0.40 -4.86 118.94 117.64 3hae s TRP 95 Ca 0.56 1.05 -0.12 0.00 -0.00 0.00 0.00 56.10 57.59 3hae s TRP 95 Cb -0.10 -3.06 0.22 0.00 -0.00 0.00 0.00 33.47 30.53 3hae s TRP 95 CO 0.29 -0.42 0.78 0.34 -0.00 0.00 0.00 176.95 177.94 3hae s ASP 96 N 1.40 6.64 0.13 5.86 -1.08 -1.26 -4.74 116.67 123.62 3hae s ASP 96 Ca 0.34 -2.87 -0.30 0.00 -0.52 0.00 0.00 52.55 49.20 3hae s ASP 96 Cb -0.15 -2.16 -0.09 0.00 -1.46 0.00 0.00 42.92 39.06 3hae s ASP 96 CO 0.08 -0.50 1.51 -0.09 0.52 0.00 0.00 175.17 176.69 3hae h ARG 97 N 7.48 -0.20 -1.55 4.34 2.43 -1.95 -1.23 114.38 123.70 3hae h ARG 97 Ca 0.11 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.29 3hae h ARG 97 Cb 1.00 0.05 0.00 0.00 -0.42 0.00 0.00 29.97 30.60 3hae h ARG 97 CO 0.78 -0.13 0.00 -0.25 -1.51 0.00 0.00 179.97 178.86 3hae n ASP 98 N -5.15 3.16 0.00 -3.80 8.00 -1.26 -4.99 116.55 112.52 3hae n ASP 98 Ca -0.01 -1.81 0.08 0.00 0.71 0.00 0.00 54.79 53.76 3hae n ASP 98 Cb 0.28 -0.61 0.46 0.00 -0.02 0.00 0.00 41.12 41.23 3hae n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61