#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 -0.80 0.05 2.02 -1.09 -1.26 -5.19 121.20 114.93 3hae s ILE 1 Ca 0.00 0.00 0.02 0.00 -2.23 0.00 0.00 60.65 58.44 3hae s ILE 1 Cb 0.00 -1.00 -0.04 0.00 -1.58 0.00 0.00 42.46 39.84 3hae s ILE 1 CO 0.00 0.00 0.06 -1.10 -1.23 0.00 0.00 174.94 172.67 3hae s GLN 2 N 2.65 2.87 -0.02 2.79 -0.21 -1.26 -4.50 119.66 121.98 3hae s GLN 2 Ca -0.07 -0.65 -0.02 0.00 0.02 0.00 0.00 55.36 54.65 3hae s GLN 2 Cb -0.11 -2.72 0.00 0.00 1.00 0.00 0.00 33.01 31.18 3hae s GLN 2 CO -0.19 0.59 0.05 1.03 -2.12 0.00 0.00 175.29 174.65 3hae s ARG 3 N -2.09 0.10 0.11 2.91 0.52 -0.25 -4.91 118.95 115.34 3hae s ARG 3 Ca 0.26 0.00 -0.24 0.00 -0.52 0.00 0.00 55.73 55.23 3hae s ARG 3 Cb -0.12 0.04 -0.07 0.00 0.52 0.00 0.00 34.95 35.33 3hae s ARG 3 CO 0.18 -0.02 0.72 0.99 0.02 0.00 0.00 175.30 177.19 3hae s THR 4 N -0.15 4.56 0.32 0.02 2.01 -1.26 -1.31 115.64 119.83 3hae s THR 4 Ca -0.02 1.56 -0.29 0.00 0.31 0.00 0.00 61.69 63.25 3hae s THR 4 Cb -0.01 -4.07 -0.10 0.00 0.01 0.00 0.00 72.50 68.32 3hae s THR 4 CO 0.00 0.49 1.39 -2.16 -0.69 0.00 0.00 174.62 173.65 3hae s PRO 5 N -0.84 4.27 -0.20 4.92 0.04 -1.26 -4.17 135.00 137.76 3hae s PRO 5 Ca 0.35 2.34 -0.16 0.00 0.04 0.00 0.00 61.00 63.56 3hae s PRO 5 Cb -0.21 -3.05 -0.04 0.00 0.04 0.00 0.00 34.50 31.23 3hae s PRO 5 CO 0.23 -0.34 0.40 0.15 0.04 0.00 0.00 177.00 177.48 3hae s LYS 6 N -1.47 4.18 0.10 4.56 -0.14 0.11 -4.92 119.74 122.16 3hae s LYS 6 Ca 0.53 0.21 -0.11 0.00 -1.36 0.00 0.00 55.97 55.24 3hae s LYS 6 Cb -0.42 -3.53 -0.06 0.00 -1.68 0.00 0.00 37.83 32.14 3hae s LYS 6 CO 0.53 -0.03 0.44 0.42 -0.76 0.00 0.00 175.35 175.95 3hae s ILE 7 N 1.27 5.04 -0.03 2.17 -1.09 -1.26 -1.82 121.20 125.47 3hae s ILE 7 Ca 0.19 0.54 -0.01 0.00 -2.23 0.00 0.00 60.65 59.14 3hae s ILE 7 Cb -0.15 -3.67 0.02 0.00 -1.58 0.00 0.00 42.46 37.09 3hae s ILE 7 CO 0.08 0.28 0.07 -1.10 -1.23 0.00 0.00 174.94 173.03 3hae s GLN 8 N -1.93 0.03 -0.09 2.79 -0.21 -0.85 -4.94 119.66 114.46 3hae s GLN 8 Ca 0.34 0.20 0.02 0.00 0.02 0.00 0.00 55.36 55.94 3hae s GLN 8 Cb -0.14 -0.13 0.01 0.00 1.00 0.00 0.00 33.01 33.74 3hae s GLN 8 CO 0.18 -0.11 -0.17 0.54 -2.12 0.00 0.00 175.29 173.62 3hae s VAL 9 N 0.74 1.53 -0.08 1.09 0.11 -1.26 -0.73 120.40 121.80 3hae s VAL 9 Ca -0.06 -0.69 -0.30 0.00 -2.93 0.00 0.00 61.98 58.00 3hae s VAL 9 Cb -0.08 -1.37 0.08 0.00 -1.53 0.00 0.00 36.38 33.47 3hae s VAL 9 CO -0.03 0.44 0.72 -0.72 -3.33 0.00 0.00 175.10 172.19 3hae s TYR 10 N 0.73 -0.63 0.75 1.54 1.13 -0.55 -4.52 117.35 115.80 3hae s TYR 10 Ca -0.12 1.12 -0.11 0.00 -1.41 0.00 0.00 57.07 56.55 3hae s TYR 10 Cb -0.16 0.41 0.04 0.00 -1.10 0.00 0.00 41.96 41.15 3hae s TYR 10 CO 0.03 -0.56 1.08 -1.54 -2.51 0.00 0.00 175.55 172.05 3hae s SER 11 N -1.07 4.75 -0.14 -0.18 1.04 -1.26 1.00 113.70 117.84 3hae s SER 11 Ca -0.09 1.76 -0.25 0.00 0.48 0.00 0.00 55.95 57.84 3hae s SER 11 Cb -0.00 -2.51 -0.23 0.00 0.10 0.00 0.00 66.02 63.38 3hae s SER 11 CO 0.08 -1.87 0.66 -0.09 0.98 0.00 0.00 173.24 173.01 3hae h ARG 12 N -1.01 0.00 -6.24 4.02 2.43 0.07 -3.45 114.38 110.19 3hae h ARG 12 Ca -0.44 0.00 -0.47 0.00 -0.81 0.00 0.00 59.98 58.26 3hae h ARG 12 Cb 1.23 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.75 3hae h ARG 12 CO 0.53 0.87 -0.41 -1.01 -1.51 0.00 0.00 179.97 178.44 3hae s HIS 13 N -2.14 3.02 0.64 2.20 3.76 -1.26 -5.03 115.29 116.48 3hae s HIS 13 Ca -0.17 -0.25 -0.18 0.00 -0.15 0.00 0.00 55.06 54.32 3hae s HIS 13 Cb -0.02 -1.83 -0.01 0.00 1.11 0.00 0.00 32.58 31.82 3hae s HIS 13 CO 0.60 0.15 1.23 -2.14 -0.85 0.00 0.00 174.74 173.73 3hae s PRO 14 N -4.05 2.68 0.27 8.40 0.02 -1.26 -4.90 135.00 136.16 3hae s PRO 14 Ca 0.42 1.88 -0.30 0.00 0.02 0.00 0.00 61.00 63.02 3hae s PRO 14 Cb -0.07 -1.89 -0.09 0.00 0.02 0.00 0.00 34.50 32.47 3hae s PRO 14 CO 0.28 -1.45 1.07 0.00 -0.33 0.00 0.00 177.00 176.58 3hae s ALA 15 N -1.61 3.39 -0.50 -1.55 0.00 -1.26 -5.01 121.76 115.22 3hae s ALA 15 Ca 0.78 0.84 0.04 0.00 0.00 0.00 0.00 51.96 53.63 3hae s ALA 15 Cb -0.32 -3.31 0.17 0.00 0.00 0.00 0.00 23.12 19.66 3hae s ALA 15 CO 0.37 -0.09 0.39 0.39 0.00 0.00 0.00 175.76 176.83 3hae n GLU 16 N 1.28 0.71 0.00 0.00 1.02 -1.26 -5.05 120.64 117.34 3hae n GLU 16 Ca -0.01 -3.59 0.00 0.00 -0.02 0.00 0.00 57.16 53.54 3hae n GLU 16 Cb 0.45 -1.86 0.00 0.00 -0.02 0.00 0.00 31.44 30.01 3hae n GLU 16 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 3hae n ASN 17 N 2.54 0.00 0.00 1.62 3.02 -1.26 0.28 115.26 121.46 3hae n ASN 17 Ca 0.27 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.82 3hae n ASN 17 Cb 0.44 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.61 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 0.00 3.04 3.54 7.41 0.00 -0.27 -4.95 105.19 113.96 3hae n GLY 18 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 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 -0.77 3.47 0.40 1.61 2.20 0.81 -4.84 119.74 122.63 3hae s LYS 19 Ca 0.00 -0.25 -0.23 0.00 -0.36 0.00 0.00 55.97 55.14 3hae s LYS 19 Cb 0.00 -3.87 -0.14 0.00 -1.51 0.00 0.00 37.83 32.31 3hae s LYS 19 CO 0.00 -0.80 0.45 0.45 -0.36 0.00 0.00 175.35 175.09 3hae n SER 20 N 5.95 -1.31 -2.31 1.43 2.88 -1.26 -4.40 113.62 114.61 3hae n SER 20 Ca -0.03 0.91 -0.07 0.00 -1.33 0.00 0.00 58.87 58.35 3hae n SER 20 Cb 0.48 -1.05 0.02 0.00 -0.75 0.00 0.00 64.21 62.91 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 1.56 -1.63 -4.23 -3.46 2.85 0.77 -4.99 115.26 106.13 3hae n ASN 21 Ca 0.12 -2.18 -0.34 0.00 -0.11 0.00 0.00 54.58 52.07 3hae n ASN 21 Cb 0.39 2.72 -0.15 0.00 1.24 0.00 0.00 39.78 43.98 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 -3.99 2.83 -0.17 1.20 0.40 -1.26 -0.76 117.98 116.23 3hae s PHE 22 Ca 0.12 -1.22 -0.27 0.00 -0.60 0.00 0.00 56.93 54.97 3hae s PHE 22 Cb -0.03 -1.96 -0.01 0.00 0.51 0.00 0.00 43.02 41.52 3hae s PHE 22 CO 0.09 -0.61 0.89 -1.17 0.70 0.00 0.00 175.22 175.12 3hae s LEU 23 N 1.17 4.18 -0.05 -0.37 2.96 -0.74 0.84 118.68 126.68 3hae s LEU 23 Ca 0.02 1.27 -0.00 0.00 -0.22 0.00 0.00 54.13 55.19 3hae s LEU 23 Cb -0.14 -3.34 -0.03 0.00 0.50 0.00 0.00 46.19 43.18 3hae s LEU 23 CO -0.06 -0.45 0.00 0.20 -1.32 0.00 0.00 176.35 174.73 3hae s ASN 24 N 1.16 5.19 -0.14 3.68 0.01 0.28 -2.08 114.94 123.05 3hae s ASN 24 Ca 0.41 0.08 0.01 0.00 -0.71 0.00 0.00 52.86 52.65 3hae s ASN 24 Cb -0.17 -1.42 0.02 0.00 0.41 0.00 0.00 41.25 40.10 3hae s ASN 24 CO 0.12 0.33 -0.14 0.00 -1.51 0.00 0.00 177.10 175.91 3hae s TYR 26 N 1.36 3.63 -0.19 0.00 5.04 0.09 -0.78 117.35 126.51 3hae s TYR 26 Ca 0.02 -2.65 -0.15 0.00 -2.44 0.00 0.00 57.07 51.86 3hae s TYR 26 Cb -0.13 -2.95 -0.04 0.00 0.35 0.00 0.00 41.96 39.19 3hae s TYR 26 CO -0.08 -0.95 0.33 0.14 -1.34 0.00 0.00 175.55 173.66 3hae s VAL 27 N 1.04 5.26 0.14 3.14 -7.23 -0.94 -2.00 120.40 119.81 3hae s VAL 27 Ca 0.08 0.59 -0.05 0.00 -1.81 0.00 0.00 61.98 60.79 3hae s VAL 27 Cb -0.21 -3.67 -0.02 0.00 0.56 0.00 0.00 36.38 33.04 3hae s VAL 27 CO -0.06 0.32 0.17 -0.94 -0.31 0.00 0.00 175.10 174.28 3hae s SER 28 N 0.82 0.18 -0.01 4.85 1.04 -0.75 -1.21 113.70 118.61 3hae s SER 28 Ca 0.17 -0.99 0.00 0.00 0.48 0.00 0.00 55.95 55.61 3hae s SER 28 Cb -0.14 0.36 0.00 0.00 0.10 0.00 0.00 66.02 66.34 3hae s SER 28 CO 0.06 -0.80 0.00 0.61 0.98 0.00 0.00 173.24 174.09 3hae n GLY 29 N -0.14 0.46 3.88 7.32 0.00 -0.84 0.05 105.19 115.93 3hae n GLY 29 Ca -0.08 -0.06 -0.34 0.00 0.00 0.00 0.00 46.02 45.54 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 -1.93 3.58 -0.16 1.61 -0.71 -1.19 -4.01 117.98 115.17 3hae s PHE 30 Ca 0.00 0.63 -0.12 0.00 -1.04 0.00 0.00 56.93 56.40 3hae s PHE 30 Cb 0.00 -2.04 0.05 0.00 -1.21 0.00 0.00 43.02 39.82 3hae s PHE 30 CO 0.00 0.58 0.41 -1.58 -1.34 0.00 0.00 175.22 173.29 3hae s HIS 31 N -1.34 -0.53 0.61 3.49 2.46 -0.43 -0.49 115.29 119.06 3hae s HIS 31 Ca 0.30 1.20 -0.10 0.00 0.47 0.00 0.00 55.06 56.92 3hae s HIS 31 Cb -0.13 0.21 0.14 0.00 -0.13 0.00 0.00 32.58 32.67 3hae s HIS 31 CO 0.17 -0.28 0.74 -0.35 -2.47 0.00 0.00 174.74 172.55 3hae n PRO 32 N 3.52 -1.14 0.23 2.88 -0.04 -1.26 -1.09 135.00 138.10 3hae n PRO 32 Ca -0.18 -1.15 0.14 0.00 -0.04 0.00 0.00 63.50 62.27 3hae n PRO 32 Cb 0.56 -0.84 0.40 0.00 -0.04 0.00 0.00 33.50 33.58 3hae n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3hae h SER 33 N -1.27 0.00 -3.24 3.54 4.64 -1.99 -3.44 113.55 111.79 3hae h SER 33 Ca -0.25 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.55 3hae h SER 33 Cb 0.70 0.00 0.05 0.00 -0.31 0.00 0.00 62.40 62.84 3hae h SER 33 CO 0.17 0.00 0.78 -0.62 -0.87 0.00 0.00 176.83 176.29 3hae s ASP 34 N -5.85 6.66 -0.30 4.97 2.15 -1.26 -4.98 116.67 118.05 3hae s ASP 34 Ca 0.05 2.63 -0.16 0.00 0.43 0.00 0.00 52.55 55.50 3hae s ASP 34 Cb 0.07 -2.61 0.16 0.00 -0.30 0.00 0.00 42.92 40.24 3hae s ASP 34 CO 0.61 -0.72 1.01 -0.51 -0.17 0.00 0.00 175.17 175.39 3hae s ILE 35 N 0.30 -0.28 -0.23 4.11 2.07 -1.26 -4.72 121.20 121.19 3hae s ILE 35 Ca 0.62 0.00 -0.20 0.00 -1.41 0.00 0.00 60.65 59.66 3hae s ILE 35 Cb -0.42 -1.00 -0.02 0.00 0.13 0.00 0.00 42.46 41.15 3hae s ILE 35 CO 0.40 0.00 0.61 -1.61 -1.91 0.00 0.00 174.94 172.42 3hae s GLU 36 N 1.96 4.14 -0.02 3.50 2.02 0.15 -4.96 118.70 125.50 3hae s GLU 36 Ca -0.05 0.53 0.05 0.00 0.02 0.00 0.00 54.97 55.52 3hae s GLU 36 Cb -0.05 -3.62 -0.01 0.00 0.10 0.00 0.00 34.13 30.55 3hae s GLU 36 CO -0.16 -0.34 -0.18 0.08 0.02 0.00 0.00 175.26 174.68 3hae s VAL 37 N 2.24 1.41 -0.03 2.63 1.01 -1.26 -0.85 120.40 125.56 3hae s VAL 37 Ca 0.26 -0.76 -0.03 0.00 0.00 0.00 0.00 61.98 61.45 3hae s VAL 37 Cb -0.16 -1.18 0.01 0.00 0.00 0.00 0.00 36.38 35.06 3hae s VAL 37 CO 0.09 0.40 0.08 -1.81 0.00 0.00 0.00 175.10 173.86 3hae s ASP 38 N -0.40 -0.08 -0.04 3.32 1.01 0.56 -4.97 116.67 116.07 3hae s ASP 38 Ca 0.06 0.16 -0.12 0.00 0.71 0.00 0.00 52.55 53.37 3hae s ASP 38 Cb -0.07 0.16 -0.05 0.00 1.01 0.00 0.00 42.92 43.97 3hae s ASP 38 CO -0.01 -0.03 0.31 -0.76 0.21 0.00 0.00 175.17 174.89 3hae s LEU 39 N 0.10 4.44 0.00 1.23 1.43 -1.26 0.12 118.68 124.74 3hae s LEU 39 Ca -0.00 0.78 0.07 0.00 -1.03 0.00 0.00 54.13 53.94 3hae s LEU 39 Cb -0.01 -2.41 -0.02 0.00 0.03 0.00 0.00 46.19 43.78 3hae s LEU 39 CO -0.00 0.35 -0.22 -0.76 0.23 0.00 0.00 176.35 175.95 3hae s LEU 40 N -1.09 2.08 -0.23 1.79 1.43 -0.20 -1.54 118.68 120.91 3hae s LEU 40 Ca 0.21 -0.44 -0.02 0.00 -1.03 0.00 0.00 54.13 52.85 3hae s LEU 40 Cb -0.15 -1.11 0.01 0.00 0.03 0.00 0.00 46.19 44.98 3hae s LEU 40 CO 0.10 0.24 -0.07 -0.75 0.23 0.00 0.00 176.35 176.11 3hae s LYS 41 N -0.72 3.04 -1.49 1.70 2.20 -0.68 -2.79 119.74 121.01 3hae s LYS 41 Ca 0.08 -0.84 -0.00 0.00 -0.36 0.00 0.00 55.97 54.86 3hae s LYS 41 Cb -0.09 -2.96 0.00 0.00 -1.51 0.00 0.00 37.83 33.28 3hae s LYS 41 CO -0.00 -0.31 0.19 0.09 -0.36 0.00 0.00 175.35 174.95 3hae n ASN 42 N 4.71 0.39 0.00 1.43 3.02 0.58 -0.92 115.26 124.47 3hae n ASN 42 Ca -0.17 -1.16 0.00 0.00 -0.03 0.00 0.00 54.58 53.22 3hae n ASN 42 Cb 0.49 -2.24 0.00 0.00 -0.61 0.00 0.00 39.78 37.42 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 -2.32 1.44 3.94 7.41 0.00 -1.26 -4.99 105.19 109.41 3hae n GLY 43 Ca -0.32 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.41 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 -0.14 0.64 -0.42 1.61 0.41 -0.10 -5.01 118.70 115.71 3hae s GLU 44 Ca 0.00 -0.55 0.03 0.00 -0.41 0.00 0.00 54.97 54.04 3hae s GLU 44 Cb 0.00 -1.89 0.11 0.00 -1.78 0.00 0.00 34.13 30.57 3hae s GLU 44 CO 0.00 -2.38 0.15 0.50 -0.49 0.00 0.00 175.26 173.04 3hae s ARG 45 N -5.83 1.74 0.05 1.61 3.52 -1.26 -1.68 118.95 117.11 3hae s ARG 45 Ca 0.74 -2.12 -0.36 0.00 -0.13 0.00 0.00 55.73 53.86 3hae s ARG 45 Cb -0.03 -3.31 -0.16 0.00 -1.56 0.00 0.00 34.95 29.89 3hae s ARG 45 CO 0.52 -1.02 1.47 -0.89 -0.81 0.00 0.00 175.30 174.58 3hae n ILE 46 N 3.92 0.06 0.25 4.11 5.41 -0.59 -4.89 119.36 127.63 3hae n ILE 46 Ca 0.04 -0.01 0.03 0.00 1.00 0.00 0.00 62.75 63.80 3hae n ILE 46 Cb 0.39 -1.09 -0.01 0.00 -0.71 0.00 0.00 39.64 38.22 3hae n ILE 46 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 176.55 174.71 3hae n GLU 47 N 3.26 3.70 -3.14 0.38 0.28 -1.26 -4.56 120.64 119.30 3hae n GLU 47 Ca 0.19 -0.25 -0.44 0.00 -0.16 0.00 0.00 57.16 56.50 3hae n GLU 47 Cb 0.21 -0.86 0.00 0.00 1.43 0.00 0.00 31.44 32.23 3hae n GLU 47 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 177.13 178.14 3hae n LYS 48 N -0.71 3.69 -4.07 3.44 4.81 -1.26 -4.98 118.16 119.09 3hae n LYS 48 Ca 0.02 -4.30 -0.32 0.00 -0.87 0.00 0.00 58.31 52.84 3hae n LYS 48 Cb 0.10 -2.66 -0.16 0.00 0.02 0.00 0.00 35.03 32.33 3hae n LYS 48 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 3hae s VAL 49 N -0.90 1.84 0.36 3.15 1.01 -1.26 -4.74 120.40 119.85 3hae s VAL 49 Ca 0.34 -0.87 0.01 0.00 0.00 0.00 0.00 61.98 61.46 3hae s VAL 49 Cb -0.05 -1.72 -0.03 0.00 0.00 0.00 0.00 36.38 34.58 3hae s VAL 49 CO -0.02 0.44 0.56 -1.61 0.00 0.00 0.00 175.10 174.46 3hae s GLU 50 N 1.36 3.39 0.30 2.72 2.02 -1.12 -4.93 118.70 122.45 3hae s GLU 50 Ca 0.03 -0.41 0.04 0.00 0.02 0.00 0.00 54.97 54.65 3hae s GLU 50 Cb -0.14 -2.66 -0.06 0.00 0.10 0.00 0.00 34.13 31.37 3hae s GLU 50 CO -0.11 0.09 0.02 -3.38 0.02 0.00 0.00 175.26 171.90 3hae s HIS 51 N -2.33 1.87 1.07 1.61 -3.43 -1.26 -1.72 115.29 111.10 3hae s HIS 51 Ca 0.41 -0.91 -0.17 0.00 -0.80 0.00 0.00 55.06 53.60 3hae s HIS 51 Cb -0.10 -1.17 0.23 0.00 -1.43 0.00 0.00 32.58 30.12 3hae s HIS 51 CO 0.36 0.04 1.19 -1.54 -2.00 0.00 0.00 174.74 172.79 3hae s SER 52 N -3.44 2.10 -0.15 7.38 1.04 0.08 -4.98 113.70 115.73 3hae s SER 52 Ca 0.34 0.54 -0.22 0.00 0.48 0.00 0.00 55.95 57.08 3hae s SER 52 Cb 0.07 -0.75 -0.03 0.00 0.10 0.00 0.00 66.02 65.41 3hae s SER 52 CO 0.13 -3.39 0.68 -1.81 0.98 0.00 0.00 173.24 169.83 3hae s ASP 53 N -4.29 6.82 -0.34 7.02 1.01 -1.26 -4.82 116.67 120.81 3hae s ASP 53 Ca 0.71 1.00 -0.43 0.00 0.71 0.00 0.00 52.55 54.54 3hae s ASP 53 Cb -0.08 -2.38 -0.18 0.00 1.01 0.00 0.00 42.92 41.29 3hae s ASP 53 CO 0.55 -0.23 1.62 -0.11 0.21 0.00 0.00 175.17 177.21 3hae n LEU 54 N 4.62 1.71 -4.38 1.23 7.94 -1.26 -4.94 117.00 121.92 3hae n LEU 54 Ca -0.01 1.13 -0.22 0.00 -1.11 0.00 0.00 56.01 55.81 3hae n LEU 54 Cb 0.50 -1.02 -0.08 0.00 0.53 0.00 0.00 43.42 43.35 3hae n LEU 54 CO 0.46 -0.72 -0.16 -0.55 -1.11 0.00 0.00 177.39 175.31 3hae s SER 55 N 2.95 2.09 -0.05 1.96 0.15 -1.25 -5.05 113.70 114.50 3hae s SER 55 Ca 1.00 -1.70 -0.13 0.00 0.70 0.00 0.00 55.95 55.81 3hae s SER 55 Cb -1.26 0.53 0.03 0.00 -1.71 0.00 0.00 66.02 63.61 3hae s SER 55 CO 0.71 -0.99 0.31 0.72 1.20 0.00 0.00 173.24 175.19 3hae s PHE 56 N -3.38 -0.24 0.71 3.44 -0.12 -1.26 -2.24 117.98 114.89 3hae s PHE 56 Ca 0.33 0.47 -0.09 0.00 -0.05 0.00 0.00 56.93 57.59 3hae s PHE 56 Cb 0.03 0.10 0.05 0.00 -0.63 0.00 0.00 43.02 42.57 3hae s PHE 56 CO 0.21 -0.31 1.05 -1.12 -0.05 0.00 0.00 175.22 174.99 3hae s SER 57 N -0.81 5.00 0.59 1.98 0.01 -0.09 -4.87 113.70 115.50 3hae s SER 57 Ca -0.09 0.70 0.30 0.00 1.31 0.00 0.00 55.95 58.17 3hae s SER 57 Cb -0.04 -1.40 1.28 0.00 0.21 0.00 0.00 66.02 66.06 3hae s SER 57 CO 0.03 -1.53 1.62 0.50 0.41 0.00 0.00 173.24 174.27 3hae h LYS 58 N -0.64 0.00 -0.58 12.44 1.63 -2.03 0.25 116.57 127.64 3hae h LYS 58 Ca -0.45 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.35 3hae h LYS 58 Cb 1.30 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.93 3hae h LYS 58 CO 0.62 0.00 0.00 -0.40 -3.45 0.00 0.00 179.45 176.22 3hae n ASP 59 N -3.57 3.22 0.00 4.20 3.85 -1.26 -4.91 116.55 118.08 3hae n ASP 59 Ca 0.18 -2.11 0.00 0.00 -0.71 0.00 0.00 54.79 52.15 3hae n ASP 59 Cb 1.17 -0.41 0.00 0.00 -1.35 0.00 0.00 41.12 40.52 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 1.02 0.00 -3.41 2.11 5.03 0.86 -5.06 117.44 118.00 3hae n TRP 60 Ca 0.19 0.00 -0.29 0.00 3.03 0.00 0.00 57.50 60.43 3hae n TRP 60 Cb 0.55 0.00 -0.04 0.00 -1.03 0.00 0.00 31.31 30.79 3hae n TRP 60 CO 0.00 0.00 0.00 -1.54 -0.03 0.00 0.00 177.69 176.12 3hae s SER 61 N -2.16 6.47 0.27 -0.99 1.04 -1.24 -4.81 113.70 112.28 3hae s SER 61 Ca 0.00 0.70 0.01 0.00 0.48 0.00 0.00 55.95 57.14 3hae s SER 61 Cb 0.00 -2.14 -0.04 0.00 0.10 0.00 0.00 66.02 63.95 3hae s SER 61 CO 0.00 -0.15 0.44 -0.36 0.98 0.00 0.00 173.24 174.16 3hae s PHE 62 N -2.00 3.48 -0.07 5.02 0.08 0.35 -0.91 117.98 123.93 3hae s PHE 62 Ca 0.44 0.26 -0.05 0.00 0.12 0.00 0.00 56.93 57.70 3hae s PHE 62 Cb -0.11 -1.81 0.03 0.00 -0.57 0.00 0.00 43.02 40.57 3hae s PHE 62 CO 0.28 0.30 0.18 1.52 -0.10 0.00 0.00 175.22 177.39 3hae s TYR 63 N -2.06 -0.21 0.06 0.36 -0.85 -0.95 -1.98 117.35 111.71 3hae s TYR 63 Ca 0.38 0.53 0.08 0.00 -0.52 0.00 0.00 57.07 57.54 3hae s TYR 63 Cb -0.10 0.01 -0.03 0.00 0.38 0.00 0.00 41.96 42.22 3hae s TYR 63 CO 0.32 -0.15 -0.21 -0.51 -1.52 0.00 0.00 175.55 173.47 3hae s LEU 64 N 0.72 2.19 -0.25 -3.49 1.43 -0.35 -3.77 118.68 115.17 3hae s LEU 64 Ca -0.05 -0.56 -0.09 0.00 -1.03 0.00 0.00 54.13 52.40 3hae s LEU 64 Cb -0.07 -0.99 -0.04 0.00 0.03 0.00 0.00 46.19 45.12 3hae s LEU 64 CO -0.04 0.15 0.11 -0.22 0.23 0.00 0.00 176.35 176.58 3hae s LEU 65 N -1.34 3.67 -0.07 1.79 2.96 -1.26 -2.20 118.68 122.23 3hae s LEU 65 Ca 0.08 -0.12 -0.11 0.00 -0.22 0.00 0.00 54.13 53.76 3hae s LEU 65 Cb -0.09 -2.00 -0.05 0.00 0.50 0.00 0.00 46.19 44.56 3hae s LEU 65 CO 0.02 -0.02 0.26 -0.31 -1.32 0.00 0.00 176.35 174.98 3hae s TYR 66 N 1.57 3.64 0.24 5.38 1.51 0.04 -0.74 117.35 128.99 3hae s TYR 66 Ca 0.06 0.73 -0.20 0.00 -1.01 0.00 0.00 57.07 56.65 3hae s TYR 66 Cb -0.15 -2.12 0.03 0.00 -0.11 0.00 0.00 41.96 39.61 3hae s TYR 66 CO 0.06 0.66 0.64 1.52 -1.11 0.00 0.00 175.55 177.32 3hae s TYR 67 N -0.93 -0.22 0.16 2.71 -0.00 -0.70 -0.19 117.35 118.17 3hae s TYR 67 Ca 0.19 -0.15 -0.15 0.00 -0.00 0.00 0.00 57.07 56.95 3hae s TYR 67 Cb -0.14 0.59 0.02 0.00 -0.00 0.00 0.00 41.96 42.43 3hae s TYR 67 CO 0.08 -1.08 0.41 -0.08 -0.00 0.00 0.00 175.55 174.89 3hae s THR 68 N -3.88 0.06 0.20 -3.49 -1.32 -0.88 -2.78 115.64 103.55 3hae s THR 68 Ca 0.09 -0.81 -0.30 0.00 -1.21 0.00 0.00 61.69 59.46 3hae s THR 68 Cb -0.04 -1.44 -0.08 0.00 -1.51 0.00 0.00 72.50 69.44 3hae s THR 68 CO 0.01 -0.26 0.93 -0.70 -2.21 0.00 0.00 174.62 172.39 3hae s GLU 69 N -3.86 4.80 0.02 7.08 2.12 -1.26 -1.78 118.70 125.82 3hae s GLU 69 Ca 0.08 1.45 -0.28 0.00 0.36 0.00 0.00 54.97 56.58 3hae s GLU 69 Cb 0.01 -3.30 0.10 0.00 0.26 0.00 0.00 34.13 31.20 3hae s GLU 69 CO -0.07 0.46 0.83 -0.59 -0.54 0.00 0.00 175.26 175.35 3hae s PHE 70 N -0.91 -0.38 -0.32 5.30 -0.71 0.06 -4.89 117.98 116.12 3hae s PHE 70 Ca 0.42 0.24 0.03 0.00 -1.04 0.00 0.00 56.93 56.58 3hae s PHE 70 Cb -0.25 0.54 0.10 0.00 -1.21 0.00 0.00 43.02 42.19 3hae s PHE 70 CO 0.31 -0.60 0.05 0.99 -1.34 0.00 0.00 175.22 174.63 3hae s THR 71 N -3.21 1.87 0.92 -4.49 2.01 -1.26 -0.17 115.64 111.32 3hae s THR 71 Ca 0.04 -2.00 -0.10 0.00 0.31 0.00 0.00 61.69 59.94 3hae s THR 71 Cb -0.01 -2.35 0.15 0.00 0.01 0.00 0.00 72.50 70.30 3hae s THR 71 CO -0.10 -0.56 1.13 -2.84 -0.69 0.00 0.00 174.62 171.56 3hae s PRO 72 N 1.12 0.95 0.35 4.92 0.02 -1.26 -4.74 135.00 136.36 3hae s PRO 72 Ca 0.09 1.40 0.03 0.00 0.02 0.00 0.00 61.00 62.54 3hae s PRO 72 Cb -0.19 -1.73 -0.01 0.00 0.02 0.00 0.00 34.50 32.59 3hae s PRO 72 CO -0.12 -2.63 0.40 0.25 -0.33 0.00 0.00 177.00 174.58 3hae n THR 73 N -4.22 0.00 0.00 0.99 -2.24 -1.26 -1.11 114.28 106.44 3hae n THR 73 Ca 0.10 -2.14 0.00 0.00 -2.27 0.00 0.00 64.05 59.74 3hae n THR 73 Cb 0.52 1.18 0.00 0.00 -2.10 0.00 0.00 70.33 69.94 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 -0.62 0.00 -0.37 -0.78 4.07 -1.26 -4.54 120.64 117.13 3hae n GLU 74 Ca 0.04 0.33 0.00 0.00 -0.06 0.00 0.00 57.16 57.47 3hae n GLU 74 Cb 0.61 -0.59 0.00 0.00 -0.06 0.00 0.00 31.44 31.40 3hae n GLU 74 CO 0.00 0.00 0.00 1.63 -0.06 0.00 0.00 177.13 178.70 3hae n LYS 75 N -1.28 0.00 -1.69 5.31 5.02 -1.26 -5.03 118.16 119.24 3hae n LYS 75 Ca 0.00 -0.75 -0.54 0.00 -2.02 0.00 0.00 58.31 55.00 3hae n LYS 75 Cb 0.00 -0.43 -0.06 0.00 -0.02 0.00 0.00 35.03 34.52 3hae n LYS 75 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 3hae n ASP 76 N 0.00 2.55 -4.73 4.39 8.00 -1.26 -5.00 116.55 120.50 3hae n ASP 76 Ca 0.00 1.06 -0.35 0.00 0.71 0.00 0.00 54.79 56.20 3hae n ASP 76 Cb 0.63 -1.21 -0.08 0.00 -0.02 0.00 0.00 41.12 40.43 3hae n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 3hae s GLU 77 N 3.09 3.51 -0.06 -1.24 2.02 -1.26 -4.65 118.70 120.11 3hae s GLU 77 Ca 0.94 -0.29 0.05 0.00 0.02 0.00 0.00 54.97 55.69 3hae s GLU 77 Cb -0.95 -3.08 -0.02 0.00 0.10 0.00 0.00 34.13 30.18 3hae s GLU 77 CO 0.58 0.57 -0.20 0.71 0.02 0.00 0.00 175.26 176.94 3hae s TYR 78 N -0.46 2.55 0.01 1.61 2.02 -1.26 0.21 117.35 122.03 3hae s TYR 78 Ca 0.10 -0.49 -0.05 0.00 -0.37 0.00 0.00 57.07 56.26 3hae s TYR 78 Cb -0.12 -1.62 -0.01 0.00 -0.40 0.00 0.00 41.96 39.81 3hae s TYR 78 CO 0.02 -0.06 0.07 0.00 -1.57 0.00 0.00 175.55 174.01 3hae s ALA 79 N -0.35 -0.14 0.26 3.71 0.00 -1.12 0.79 121.76 124.91 3hae s ALA 79 Ca 0.02 -0.34 -0.10 0.00 0.00 0.00 0.00 51.96 51.55 3hae s ALA 79 Cb -0.12 0.14 -0.07 0.00 0.00 0.00 0.00 23.12 23.06 3hae s ALA 79 CO 0.02 -0.20 0.58 0.00 0.00 0.00 0.00 175.76 176.16 3hae s ARG 81 N -3.00 0.87 -0.04 0.00 3.52 0.32 -2.34 118.95 118.29 3hae s ARG 81 Ca 0.48 -0.16 0.07 0.00 -0.13 0.00 0.00 55.73 55.99 3hae s ARG 81 Cb -0.11 -1.48 -0.01 0.00 -1.56 0.00 0.00 34.95 31.78 3hae s ARG 81 CO 0.22 -0.40 -0.25 0.08 -0.81 0.00 0.00 175.30 174.15 3hae s VAL 82 N 1.86 1.98 0.00 7.11 1.01 0.49 -0.32 120.40 132.53 3hae s VAL 82 Ca 0.03 -1.04 -0.04 0.00 0.00 0.00 0.00 61.98 60.92 3hae s VAL 82 Cb -0.14 -1.66 -0.00 0.00 0.00 0.00 0.00 36.38 34.58 3hae s VAL 82 CO -0.07 0.55 0.08 0.21 0.00 0.00 0.00 175.10 175.87 3hae s ASN 83 N -0.33 0.08 0.19 3.32 3.84 -0.03 0.25 114.94 122.26 3hae s ASN 83 Ca 0.02 -0.24 -0.23 0.00 0.21 0.00 0.00 52.86 52.62 3hae s ASN 83 Cb -0.12 0.17 0.05 0.00 -0.55 0.00 0.00 41.25 40.81 3hae s ASN 83 CO 0.02 -0.29 0.70 -2.28 -2.79 0.00 0.00 177.10 172.45 3hae s HIS 84 N -1.19 -0.36 0.25 0.43 5.65 -1.26 -0.67 115.29 118.14 3hae s HIS 84 Ca -0.13 0.06 -0.04 0.00 0.25 0.00 0.00 55.06 55.20 3hae s HIS 84 Cb -0.07 0.62 0.39 0.00 -1.18 0.00 0.00 32.58 32.34 3hae s HIS 84 CO 0.00 -0.96 1.84 0.28 -0.65 0.00 0.00 174.74 175.25 3hae h VAL 85 N 2.00 0.99 -0.00 0.89 2.07 -1.93 -2.82 116.25 117.45 3hae h VAL 85 Ca -0.27 -0.32 0.00 0.00 0.82 0.00 0.00 66.70 66.93 3hae h VAL 85 Cb 1.28 -0.03 0.00 0.00 -1.52 0.00 0.00 31.29 31.01 3hae h VAL 85 CO 0.31 0.17 -0.00 0.35 0.02 0.00 0.00 177.57 178.42 3hae n THR 86 N -4.65 0.00 -3.58 2.57 -2.24 -1.26 -4.75 114.28 100.37 3hae n THR 86 Ca 0.14 -0.00 -0.38 0.00 -2.27 0.00 0.00 64.05 61.54 3hae n THR 86 Cb 0.23 -0.50 -0.10 0.00 -2.10 0.00 0.00 70.33 67.86 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 -2.87 4.04 0.00 3.22 1.43 -1.06 -4.96 118.68 118.48 3hae s LEU 87 Ca 0.18 0.06 0.14 0.00 -1.03 0.00 0.00 54.13 53.48 3hae s LEU 87 Cb 0.19 -2.16 0.65 0.00 0.03 0.00 0.00 46.19 44.90 3hae s LEU 87 CO 0.51 -0.04 1.39 -1.54 0.23 0.00 0.00 176.35 176.90 3hae n SER 88 N 4.92 0.00 -3.61 2.29 3.41 -1.26 -4.62 113.62 114.75 3hae n SER 88 Ca -0.13 0.26 -0.07 0.00 -0.26 0.00 0.00 58.87 58.67 3hae n SER 88 Cb 0.52 -0.37 -0.05 0.00 -0.26 0.00 0.00 64.21 64.05 3hae n SER 88 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3hae s GLN 89 N -2.75 0.35 -0.08 4.33 -2.07 -1.26 -5.12 119.66 113.06 3hae s GLN 89 Ca 0.10 0.09 -0.37 0.00 -1.82 0.00 0.00 55.36 53.36 3hae s GLN 89 Cb 0.09 0.17 -0.15 0.00 -1.09 0.00 0.00 33.01 32.03 3hae s GLN 89 CO 0.22 -0.11 1.62 -0.35 -1.32 0.00 0.00 175.29 175.35 3hae n PRO 90 N 0.64 1.41 -2.89 9.60 -0.04 -1.26 -4.91 135.00 137.55 3hae n PRO 90 Ca -0.06 0.51 -0.40 0.00 -0.04 0.00 0.00 63.50 63.52 3hae n PRO 90 Cb 0.58 -2.22 -0.05 0.00 -0.04 0.00 0.00 33.50 31.77 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 2.34 4.62 -0.10 0.54 2.20 0.14 -4.88 119.74 124.60 3hae s LYS 91 Ca 0.91 1.24 0.03 0.00 -0.36 0.00 0.00 55.97 57.79 3hae s LYS 91 Cb -0.93 -3.32 0.01 0.00 -1.51 0.00 0.00 37.83 32.07 3hae s LYS 91 CO 0.54 0.39 -0.19 0.42 -0.36 0.00 0.00 175.35 176.15 3hae s ILE 92 N -0.55 1.74 -0.22 5.43 1.01 -1.26 -0.38 121.20 126.98 3hae s ILE 92 Ca 0.40 -0.82 -0.00 0.00 0.00 0.00 0.00 60.65 60.22 3hae s ILE 92 Cb -0.23 -1.54 0.06 0.00 0.01 0.00 0.00 42.46 40.76 3hae s ILE 92 CO 0.27 0.49 -0.03 -0.69 0.00 0.00 0.00 174.94 174.98 3hae s VAL 93 N 0.59 1.21 0.71 2.92 1.01 -0.99 -4.99 120.40 120.87 3hae s VAL 93 Ca -0.14 -0.98 -0.15 0.00 0.00 0.00 0.00 61.98 60.70 3hae s VAL 93 Cb -0.17 -1.53 0.03 0.00 0.00 0.00 0.00 36.38 34.71 3hae s VAL 93 CO 0.04 -0.11 1.20 -0.54 0.00 0.00 0.00 175.10 175.70 3hae s LYS 94 N 1.55 2.25 0.11 2.72 -0.14 -1.26 -0.92 119.74 124.05 3hae s LYS 94 Ca -0.04 1.75 -0.19 0.00 -1.36 0.00 0.00 55.97 56.14 3hae s LYS 94 Cb -0.18 -1.85 -0.07 0.00 -1.68 0.00 0.00 37.83 34.05 3hae s LYS 94 CO -0.07 -1.75 0.60 -0.46 -0.76 0.00 0.00 175.35 172.91 3hae s TRP 95 N -1.95 3.76 -0.50 3.18 -0.00 0.24 -4.82 118.94 118.84 3hae s TRP 95 Ca 0.74 1.27 0.05 0.00 -0.00 0.00 0.00 56.10 58.16 3hae s TRP 95 Cb -0.29 -2.50 0.18 0.00 -0.00 0.00 0.00 33.47 30.85 3hae s TRP 95 CO 0.44 0.52 0.41 -3.47 -0.00 0.00 0.00 176.95 174.85 3hae n ASP 96 N 1.42 0.64 -0.24 5.86 -0.08 -1.26 -4.81 116.55 118.07 3hae n ASP 96 Ca -0.08 -2.66 0.02 0.00 -1.51 0.00 0.00 54.79 50.56 3hae n ASP 96 Cb 0.51 -0.62 0.14 0.00 2.34 0.00 0.00 41.12 43.49 3hae n ASP 96 CO 0.00 0.00 0.00 -0.09 0.12 0.00 0.00 177.20 177.23 3hae h ARG 97 N 5.41 0.54 -5.94 -0.67 1.12 -1.96 -3.30 114.38 109.57 3hae h ARG 97 Ca 0.22 -0.03 -0.46 0.00 -1.11 0.00 0.00 59.98 58.60 3hae h ARG 97 Cb 0.86 -0.12 -0.04 0.00 -0.01 0.00 0.00 29.97 30.66 3hae h ARG 97 CO 0.49 0.36 1.24 -0.51 -3.11 0.00 0.00 179.97 178.43 3hae s ASP 98 N -5.46 5.28 0.00 -3.80 1.01 -1.26 -4.97 116.67 107.46 3hae s ASP 98 Ca -0.13 0.12 0.00 0.00 0.71 0.00 0.00 52.55 53.26 3hae s ASP 98 Cb 0.18 -2.54 0.00 0.00 1.01 0.00 0.00 42.92 41.58 3hae s ASP 98 CO 0.76 -2.43 0.00 0.23 0.21 0.00 0.00 175.17 173.94