#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 5.28 0.09 3.17 -1.09 -1.26 -5.10 121.20 122.29 3hae s ILE 1 Ca 0.00 0.06 0.07 0.00 -2.23 0.00 0.00 60.65 58.55 3hae s ILE 1 Cb 0.00 -3.32 -0.03 0.00 -1.58 0.00 0.00 42.46 37.53 3hae s ILE 1 CO 0.00 0.57 -0.17 -1.10 -1.23 0.00 0.00 174.94 173.01 3hae s GLN 2 N -1.16 0.99 -0.07 2.79 -0.21 -1.26 -4.55 119.66 116.19 3hae s GLN 2 Ca 0.17 -1.09 -0.03 0.00 0.02 0.00 0.00 55.36 54.43 3hae s GLN 2 Cb -0.12 -1.08 0.04 0.00 1.00 0.00 0.00 33.01 32.85 3hae s GLN 2 CO 0.06 0.24 0.13 1.03 -2.12 0.00 0.00 175.29 174.63 3hae s ARG 3 N -1.98 0.03 0.18 2.91 0.52 0.72 -4.90 118.95 116.43 3hae s ARG 3 Ca 0.04 0.44 -0.30 0.00 -0.52 0.00 0.00 55.73 55.38 3hae s ARG 3 Cb -0.09 -0.26 -0.08 0.00 0.52 0.00 0.00 34.95 35.04 3hae s ARG 3 CO 0.03 -0.24 1.09 -0.08 0.02 0.00 0.00 175.30 176.12 3hae s THR 4 N 1.74 3.89 0.33 0.02 -1.32 -1.26 -1.10 115.64 117.94 3hae s THR 4 Ca -0.02 1.64 -0.28 0.00 -1.21 0.00 0.00 61.69 61.81 3hae s THR 4 Cb -0.12 -4.04 -0.10 0.00 -1.51 0.00 0.00 72.50 66.73 3hae s THR 4 CO -0.05 0.29 1.25 -2.16 -2.21 0.00 0.00 174.62 171.73 3hae s PRO 5 N -0.39 4.35 0.43 7.08 0.04 -1.26 -4.57 135.00 140.67 3hae s PRO 5 Ca 0.49 2.09 -0.21 0.00 0.04 0.00 0.00 61.00 63.41 3hae s PRO 5 Cb -0.29 -3.03 -0.11 0.00 0.04 0.00 0.00 34.50 31.12 3hae s PRO 5 CO 0.35 -0.15 0.96 0.15 0.04 0.00 0.00 177.00 178.35 3hae s LYS 6 N -1.82 4.20 0.07 4.56 1.02 0.10 -4.87 119.74 123.00 3hae s LYS 6 Ca 0.50 1.16 0.05 0.00 0.02 0.00 0.00 55.97 57.70 3hae s LYS 6 Cb -0.37 -2.20 -0.03 0.00 -0.52 0.00 0.00 37.83 34.71 3hae s LYS 6 CO 0.49 -0.06 -0.14 0.42 -0.92 0.00 0.00 175.35 175.13 3hae s ILE 7 N -2.12 1.13 -0.28 2.17 1.01 -1.26 -1.14 121.20 120.71 3hae s ILE 7 Ca 0.62 -1.28 -0.09 0.00 0.00 0.00 0.00 60.65 59.90 3hae s ILE 7 Cb -0.10 -1.08 0.13 0.00 0.01 0.00 0.00 42.46 41.41 3hae s ILE 7 CO 0.15 -0.20 0.60 -1.10 0.00 0.00 0.00 174.94 174.38 3hae s GLN 8 N -1.68 0.52 -0.12 2.79 -0.21 -0.76 -4.99 119.66 115.21 3hae s GLN 8 Ca -0.01 1.33 0.03 0.00 0.02 0.00 0.00 55.36 56.73 3hae s GLN 8 Cb -0.10 0.73 0.00 0.00 1.00 0.00 0.00 33.01 34.64 3hae s GLN 8 CO 0.02 -0.25 -0.23 0.54 -2.12 0.00 0.00 175.29 173.26 3hae s VAL 9 N 2.83 2.12 0.22 1.09 0.11 -1.26 -0.99 120.40 124.52 3hae s VAL 9 Ca -0.03 -0.98 -0.13 0.00 -2.93 0.00 0.00 61.98 57.91 3hae s VAL 9 Cb -0.12 -1.83 0.00 0.00 -1.53 0.00 0.00 36.38 32.90 3hae s VAL 9 CO -0.18 0.55 0.44 -0.72 -3.33 0.00 0.00 175.10 171.87 3hae s TYR 10 N 0.54 0.29 0.19 1.54 1.13 -0.24 -4.52 117.35 116.27 3hae s TYR 10 Ca -0.14 -0.65 -0.05 0.00 -1.41 0.00 0.00 57.07 54.82 3hae s TYR 10 Cb -0.17 0.17 -0.06 0.00 -1.10 0.00 0.00 41.96 40.80 3hae s TYR 10 CO 0.04 -0.92 0.44 -1.54 -2.51 0.00 0.00 175.55 171.06 3hae s SER 11 N -2.98 6.50 0.08 -0.18 1.04 -1.26 0.73 113.70 117.63 3hae s SER 11 Ca 0.19 0.66 -0.25 0.00 0.48 0.00 0.00 55.95 57.03 3hae s SER 11 Cb 0.00 -2.12 -0.16 0.00 0.10 0.00 0.00 66.02 63.84 3hae s SER 11 CO 0.05 -0.02 1.70 -0.09 0.98 0.00 0.00 173.24 175.87 3hae h ARG 12 N 2.53 -0.17 -6.24 4.02 2.43 -1.35 -3.46 114.38 112.14 3hae h ARG 12 Ca -0.47 0.01 -0.56 0.00 -0.81 0.00 0.00 59.98 58.16 3hae h ARG 12 Cb 1.17 0.04 -0.09 0.00 -0.42 0.00 0.00 29.97 30.67 3hae h ARG 12 CO 0.71 -0.10 -0.63 -1.01 -1.51 0.00 0.00 179.97 177.43 3hae s HIS 13 N -6.11 2.79 -0.20 2.20 3.76 -1.26 -5.03 115.29 111.45 3hae s HIS 13 Ca -0.14 -0.19 -0.42 0.00 -0.15 0.00 0.00 55.06 54.17 3hae s HIS 13 Cb 0.05 -1.27 -0.19 0.00 1.11 0.00 0.00 32.58 32.29 3hae s HIS 13 CO 0.65 0.58 1.41 -2.30 -0.85 0.00 0.00 174.74 174.23 3hae n PRO 14 N -0.76 0.40 -2.55 8.40 -0.02 -1.26 -4.81 135.00 134.40 3hae n PRO 14 Ca -0.07 0.15 -0.43 0.00 -2.02 0.00 0.00 63.50 61.13 3hae n PRO 14 Cb 0.58 -1.70 -0.02 0.00 -0.02 0.00 0.00 33.50 32.33 3hae n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3hae s ALA 15 N 1.69 3.52 -0.19 3.55 0.00 -1.26 -5.02 121.76 124.04 3hae s ALA 15 Ca 0.96 0.47 0.01 0.00 0.00 0.00 0.00 51.96 53.40 3hae s ALA 15 Cb -1.26 -3.51 0.02 0.00 0.00 0.00 0.00 23.12 18.38 3hae s ALA 15 CO 0.65 -0.81 -0.19 -1.21 0.00 0.00 0.00 175.76 174.20 3hae s GLU 16 N 2.46 2.92 -0.41 0.00 2.02 -1.26 -5.07 118.70 119.36 3hae s GLU 16 Ca 0.52 -0.88 -0.40 0.00 0.02 0.00 0.00 54.97 54.23 3hae s GLU 16 Cb -0.21 -2.60 -0.16 0.00 0.10 0.00 0.00 34.13 31.26 3hae s GLU 16 CO 0.18 -0.24 2.06 0.09 0.02 0.00 0.00 175.26 177.36 3hae n ASN 17 N 4.60 1.57 0.00 -0.19 3.02 -1.26 -0.53 115.26 122.47 3hae n ASN 17 Ca -0.20 0.68 0.00 0.00 -0.03 0.00 0.00 54.58 55.02 3hae n ASN 17 Cb 0.49 -1.07 0.00 0.00 -0.61 0.00 0.00 39.78 38.59 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 6.36 0.57 3.29 7.41 0.00 -0.06 -5.00 105.19 117.77 3hae n GLY 18 Ca 0.44 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 46.14 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 -0.87 2.53 0.66 1.61 2.47 0.31 -4.96 119.74 121.49 3hae s LYS 19 Ca 0.00 -0.88 -0.18 0.00 -1.56 0.00 0.00 55.97 53.35 3hae s LYS 19 Cb 0.00 -2.19 -0.00 0.00 -1.46 0.00 0.00 37.83 34.18 3hae s LYS 19 CO 0.00 0.42 1.28 0.45 0.16 0.00 0.00 175.35 177.66 3hae s SER 20 N -0.24 4.54 0.33 1.43 0.15 -1.26 -4.41 113.70 114.24 3hae s SER 20 Ca -0.01 2.58 -0.18 0.00 0.70 0.00 0.00 55.95 59.04 3hae s SER 20 Cb -0.13 -2.61 0.06 0.00 -1.71 0.00 0.00 66.02 61.62 3hae s SER 20 CO 0.03 -2.04 0.83 0.21 1.20 0.00 0.00 173.24 173.47 3hae s ASN 21 N -1.49 -0.03 -0.11 5.45 3.84 -0.66 -4.99 114.94 116.96 3hae s ASN 21 Ca 0.81 -0.97 0.00 0.00 0.21 0.00 0.00 52.86 52.92 3hae s ASN 21 Cb -0.36 0.76 -0.02 0.00 -0.55 0.00 0.00 41.25 41.08 3hae s ASN 21 CO 0.40 -1.49 -0.13 -0.36 -2.79 0.00 0.00 177.10 172.73 3hae s PHE 22 N -2.51 2.80 -0.43 0.43 0.40 -1.26 -2.30 117.98 115.11 3hae s PHE 22 Ca 0.16 -0.52 -0.20 0.00 -0.60 0.00 0.00 56.93 55.77 3hae s PHE 22 Cb -0.05 -1.81 0.02 0.00 0.51 0.00 0.00 43.02 41.70 3hae s PHE 22 CO 0.09 -0.12 0.58 -1.17 0.70 0.00 0.00 175.22 175.30 3hae s LEU 23 N 0.12 4.62 0.14 -0.37 2.96 -0.83 -0.81 118.68 124.51 3hae s LEU 23 Ca -0.06 -0.45 -0.03 0.00 -0.22 0.00 0.00 54.13 53.37 3hae s LEU 23 Cb -0.15 -2.62 -0.05 0.00 0.50 0.00 0.00 46.19 43.87 3hae s LEU 23 CO 0.05 -0.72 0.36 0.20 -1.32 0.00 0.00 176.35 174.92 3hae s ASN 24 N 1.94 6.45 -0.21 3.68 0.01 0.22 -2.85 114.94 124.19 3hae s ASN 24 Ca 0.19 0.52 -0.02 0.00 -0.71 0.00 0.00 52.86 52.84 3hae s ASN 24 Cb -0.15 -2.06 0.06 0.00 0.41 0.00 0.00 41.25 39.51 3hae s ASN 24 CO 0.17 0.05 0.03 0.00 -1.51 0.00 0.00 177.10 175.84 3hae s TYR 26 N 1.79 3.44 -0.02 0.00 5.04 -0.16 -1.03 117.35 126.40 3hae s TYR 26 Ca -0.01 0.56 0.05 0.00 -2.44 0.00 0.00 57.07 55.23 3hae s TYR 26 Cb -0.17 -2.35 -0.01 0.00 0.35 0.00 0.00 41.96 39.78 3hae s TYR 26 CO -0.09 0.20 -0.17 0.14 -1.34 0.00 0.00 175.55 174.29 3hae s VAL 27 N 0.61 1.34 0.18 3.14 -7.23 0.04 -1.83 120.40 116.66 3hae s VAL 27 Ca 0.16 -0.70 -0.12 0.00 -1.81 0.00 0.00 61.98 59.51 3hae s VAL 27 Cb -0.13 -1.13 0.00 0.00 0.56 0.00 0.00 36.38 35.69 3hae s VAL 27 CO 0.04 0.38 0.38 -0.94 -0.31 0.00 0.00 175.10 174.65 3hae s SER 28 N -0.22 -0.06 -0.96 4.85 1.04 -0.29 -1.01 113.70 117.05 3hae s SER 28 Ca 0.03 -0.76 0.00 0.00 0.48 0.00 0.00 55.95 55.69 3hae s SER 28 Cb -0.08 0.49 0.00 0.00 0.10 0.00 0.00 66.02 66.53 3hae s SER 28 CO 0.00 -0.97 0.00 0.61 0.98 0.00 0.00 173.24 173.87 3hae n GLY 29 N -0.27 0.12 3.63 7.32 0.00 -0.85 0.02 105.19 115.16 3hae n GLY 29 Ca -0.07 -0.45 -0.29 0.00 0.00 0.00 0.00 46.02 45.21 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 -2.52 2.84 -0.22 1.61 -0.71 -1.22 -4.37 117.98 113.39 3hae s PHE 30 Ca 0.00 -0.11 -0.17 0.00 -1.04 0.00 0.00 56.93 55.61 3hae s PHE 30 Cb 0.00 -1.45 0.06 0.00 -1.21 0.00 0.00 43.02 40.42 3hae s PHE 30 CO 0.00 0.47 0.57 -1.58 -1.34 0.00 0.00 175.22 173.33 3hae s HIS 31 N -1.38 -0.72 1.00 3.49 2.46 -0.26 -1.67 115.29 118.21 3hae s HIS 31 Ca 0.24 1.62 -0.15 0.00 0.47 0.00 0.00 55.06 57.24 3hae s HIS 31 Cb -0.11 0.32 0.19 0.00 -0.13 0.00 0.00 32.58 32.85 3hae s HIS 31 CO 0.16 -0.36 1.17 -2.14 -2.47 0.00 0.00 174.74 171.10 3hae s PRO 32 N 0.81 0.39 0.28 2.88 0.02 -1.26 -0.20 135.00 137.91 3hae s PRO 32 Ca -0.04 0.06 0.06 0.00 0.02 0.00 0.00 61.00 61.10 3hae s PRO 32 Cb -0.05 -1.77 0.41 0.00 0.02 0.00 0.00 34.50 33.10 3hae s PRO 32 CO -0.06 -2.66 1.67 0.66 -0.33 0.00 0.00 177.00 176.27 3hae h SER 33 N -1.83 0.24 -1.60 2.53 4.64 -2.00 -3.43 113.55 112.11 3hae h SER 33 Ca -0.48 -0.11 -0.59 0.00 -0.47 0.00 0.00 61.79 60.14 3hae h SER 33 Cb 1.30 -0.07 -0.01 0.00 -0.31 0.00 0.00 62.40 63.32 3hae h SER 33 CO 0.50 0.68 1.51 -0.67 -0.87 0.00 0.00 176.83 177.97 3hae n ASP 34 N -3.98 2.68 -3.89 4.97 -0.08 -1.26 -4.97 116.55 110.02 3hae n ASP 34 Ca -0.02 0.12 -0.10 0.00 -1.51 0.00 0.00 54.79 53.28 3hae n ASP 34 Cb 0.52 -1.46 -0.09 0.00 2.34 0.00 0.00 41.12 42.42 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 8.82 0.11 -0.08 5.18 2.07 -1.26 -4.61 121.20 131.44 3hae s ILE 35 Ca 1.04 -0.89 0.03 0.00 -1.41 0.00 0.00 60.65 59.42 3hae s ILE 35 Cb -0.48 -0.71 -0.02 0.00 0.13 0.00 0.00 42.46 41.38 3hae s ILE 35 CO 0.38 -0.49 -0.16 -1.61 -1.91 0.00 0.00 174.94 171.14 3hae s GLU 36 N -2.11 2.78 -0.03 3.50 2.02 -0.34 -5.00 118.70 119.51 3hae s GLU 36 Ca -0.09 -0.74 -0.01 0.00 0.02 0.00 0.00 54.97 54.15 3hae s GLU 36 Cb -0.04 -2.41 0.03 0.00 0.10 0.00 0.00 34.13 31.82 3hae s GLU 36 CO -0.02 0.45 0.05 0.08 0.02 0.00 0.00 175.26 175.84 3hae s VAL 37 N -0.29 -0.09 0.10 2.63 1.01 -1.26 -1.40 120.40 121.09 3hae s VAL 37 Ca 0.02 0.33 0.06 0.00 0.00 0.00 0.00 61.98 62.39 3hae s VAL 37 Cb -0.13 -0.13 -0.03 0.00 0.00 0.00 0.00 36.38 36.09 3hae s VAL 37 CO 0.03 0.14 -0.16 -1.81 0.00 0.00 0.00 175.10 173.30 3hae s ASP 38 N 1.67 2.00 -0.12 3.32 1.01 0.80 -4.99 116.67 120.37 3hae s ASP 38 Ca -0.02 -0.70 -0.01 0.00 0.71 0.00 0.00 52.55 52.54 3hae s ASP 38 Cb -0.12 -0.08 -0.02 0.00 1.01 0.00 0.00 42.92 43.70 3hae s ASP 38 CO -0.03 -0.06 -0.10 -0.76 0.21 0.00 0.00 175.17 174.43 3hae s LEU 39 N -2.01 2.94 0.04 1.23 1.43 -1.26 -0.59 118.68 120.46 3hae s LEU 39 Ca 0.04 -0.21 0.06 0.00 -1.03 0.00 0.00 54.13 52.99 3hae s LEU 39 Cb -0.08 -1.67 -0.03 0.00 0.03 0.00 0.00 46.19 44.44 3hae s LEU 39 CO 0.03 0.22 -0.14 -0.76 0.23 0.00 0.00 176.35 175.93 3hae s LEU 40 N 0.06 2.83 -0.18 1.79 1.43 -1.03 -0.54 118.68 123.05 3hae s LEU 40 Ca -0.03 -0.34 0.01 0.00 -1.03 0.00 0.00 54.13 52.74 3hae s LEU 40 Cb -0.14 -1.65 0.02 0.00 0.03 0.00 0.00 46.19 44.45 3hae s LEU 40 CO 0.04 0.25 -0.19 -0.75 0.23 0.00 0.00 176.35 175.93 3hae s LYS 41 N -1.53 2.89 -1.42 1.70 2.20 0.28 -2.59 119.74 121.27 3hae s LYS 41 Ca 0.16 -0.80 -0.12 0.00 -0.36 0.00 0.00 55.97 54.85 3hae s LYS 41 Cb -0.11 -2.51 0.09 0.00 -1.51 0.00 0.00 37.83 33.80 3hae s LYS 41 CO 0.07 -0.22 0.63 0.09 -0.36 0.00 0.00 175.35 175.57 3hae n ASN 42 N 4.64 -3.81 0.00 1.43 3.02 -0.59 -0.67 115.26 119.28 3hae n ASN 42 Ca -0.20 -0.59 0.00 0.00 -0.03 0.00 0.00 54.58 53.76 3hae n ASN 42 Cb 0.50 -3.13 0.00 0.00 -0.61 0.00 0.00 39.78 36.54 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 -1.30 2.96 3.93 7.41 0.00 -1.26 -5.03 105.19 111.89 3hae n GLY 43 Ca 0.02 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.78 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 -0.48 3.53 -0.23 1.61 0.41 0.16 -4.93 118.70 118.77 3hae s GLU 44 Ca 0.00 -0.12 -0.27 0.00 -0.41 0.00 0.00 54.97 54.18 3hae s GLU 44 Cb 0.00 -2.57 -0.00 0.00 -1.78 0.00 0.00 34.13 29.78 3hae s GLU 44 CO 0.00 0.05 0.92 0.50 -0.49 0.00 0.00 175.26 176.24 3hae s ARG 45 N -4.33 4.23 0.15 1.61 3.52 -1.26 -0.55 118.95 122.32 3hae s ARG 45 Ca 0.43 1.13 -0.30 0.00 -0.13 0.00 0.00 55.73 56.85 3hae s ARG 45 Cb -0.10 -3.63 -0.07 0.00 -1.56 0.00 0.00 34.95 29.58 3hae s ARG 45 CO 0.38 -0.53 1.21 0.42 -0.81 0.00 0.00 175.30 175.96 3hae s ILE 46 N 2.88 3.68 -0.17 4.11 1.01 0.30 -4.91 121.20 128.10 3hae s ILE 46 Ca 0.39 1.34 0.17 0.00 0.00 0.00 0.00 60.65 62.55 3hae s ILE 46 Cb -0.15 -3.86 -0.25 0.00 0.01 0.00 0.00 42.46 38.21 3hae s ILE 46 CO 0.08 0.18 0.44 -1.84 0.00 0.00 0.00 174.94 173.79 3hae n GLU 47 N 2.97 0.71 -2.12 2.79 0.00 -1.26 -4.55 120.64 119.18 3hae n GLU 47 Ca 0.06 -0.13 -0.38 0.00 0.00 0.00 0.00 57.16 56.71 3hae n GLU 47 Cb 0.45 -1.38 0.03 0.00 0.00 0.00 0.00 31.44 30.54 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 -1.96 3.24 -3.20 3.44 5.02 -1.26 -5.02 118.16 118.43 3hae n LYS 48 Ca -0.02 -3.85 -0.39 0.00 -2.02 0.00 0.00 58.31 52.04 3hae n LYS 48 Cb 0.41 -2.30 -0.06 0.00 -0.02 0.00 0.00 35.03 33.07 3hae n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3hae s VAL 49 N -5.01 5.11 0.83 -0.18 1.01 -1.26 -4.80 120.40 116.10 3hae s VAL 49 Ca 0.50 1.12 -0.07 0.00 0.00 0.00 0.00 61.98 63.53 3hae s VAL 49 Cb 0.39 -3.90 0.18 0.00 0.00 0.00 0.00 36.38 33.05 3hae s VAL 49 CO -0.34 0.24 1.14 -0.62 0.00 0.00 0.00 175.10 175.52 3hae n GLU 50 N 4.12 -0.60 -3.54 2.72 4.71 -0.38 -4.91 120.64 122.76 3hae n GLU 50 Ca -0.04 -2.47 -0.12 0.00 -0.01 0.00 0.00 57.16 54.52 3hae n GLU 50 Cb 0.51 -0.95 -0.05 0.00 -1.01 0.00 0.00 31.44 29.94 3hae n GLU 50 CO 0.00 0.00 0.00 -3.38 0.09 0.00 0.00 177.13 173.84 3hae s HIS 51 N -3.44 -0.45 0.76 -0.32 -3.43 -1.26 -2.18 115.29 104.97 3hae s HIS 51 Ca 0.70 0.70 -0.12 0.00 -0.80 0.00 0.00 55.06 55.54 3hae s HIS 51 Cb -0.03 0.46 0.05 0.00 -1.43 0.00 0.00 32.58 31.62 3hae s HIS 51 CO 0.48 -0.46 1.11 -1.54 -2.00 0.00 0.00 174.74 172.33 3hae s SER 52 N -1.39 4.92 0.62 7.38 1.04 0.03 -4.98 113.70 121.33 3hae s SER 52 Ca -0.03 1.12 -0.18 0.00 0.48 0.00 0.00 55.95 57.33 3hae s SER 52 Cb -0.00 -1.84 -0.02 0.00 0.10 0.00 0.00 66.02 64.25 3hae s SER 52 CO 0.02 -1.68 1.25 -1.81 0.98 0.00 0.00 173.24 172.00 3hae s ASP 53 N -4.24 4.88 -0.04 7.02 1.01 -1.26 -4.74 116.67 119.30 3hae s ASP 53 Ca 0.60 2.50 -0.30 0.00 0.71 0.00 0.00 52.55 56.06 3hae s ASP 53 Cb -0.12 -2.61 -0.05 0.00 1.01 0.00 0.00 42.92 41.15 3hae s ASP 53 CO 0.52 -1.81 1.39 -0.22 0.21 0.00 0.00 175.17 175.27 3hae s LEU 54 N -4.24 4.29 0.34 1.23 2.96 -1.26 -4.90 118.68 117.10 3hae s LEU 54 Ca 0.80 2.03 0.04 0.00 -0.22 0.00 0.00 54.13 56.79 3hae s LEU 54 Cb -0.34 -3.55 -0.03 0.00 0.50 0.00 0.00 46.19 42.77 3hae s LEU 54 CO 0.37 -0.74 0.18 -0.55 -1.32 0.00 0.00 176.35 174.28 3hae s SER 55 N 2.06 1.97 0.08 3.68 0.15 -1.22 -5.04 113.70 115.38 3hae s SER 55 Ca 0.63 -1.64 -0.09 0.00 0.70 0.00 0.00 55.95 55.56 3hae s SER 55 Cb -0.29 0.46 -0.00 0.00 -1.71 0.00 0.00 66.02 64.47 3hae s SER 55 CO 0.25 -0.94 0.18 0.72 1.20 0.00 0.00 173.24 174.65 3hae s PHE 56 N -3.44 0.14 0.88 3.44 -0.12 -1.26 -1.67 117.98 115.95 3hae s PHE 56 Ca 0.33 -0.54 -0.12 0.00 -0.05 0.00 0.00 56.93 56.54 3hae s PHE 56 Cb 0.04 -0.06 0.15 0.00 -0.63 0.00 0.00 43.02 42.52 3hae s PHE 56 CO 0.19 -0.52 1.22 -1.12 -0.05 0.00 0.00 175.22 174.94 3hae s SER 57 N -2.73 3.71 0.58 1.98 0.01 0.44 -4.92 113.70 112.77 3hae s SER 57 Ca 0.03 0.30 0.30 0.00 1.31 0.00 0.00 55.95 57.89 3hae s SER 57 Cb 0.04 -0.53 1.78 0.00 0.21 0.00 0.00 66.02 67.52 3hae s SER 57 CO -0.10 -2.35 2.22 0.50 0.41 0.00 0.00 173.24 173.93 3hae h LYS 58 N -1.28 0.00 -0.65 12.44 3.64 -2.02 -1.63 116.57 127.07 3hae h LYS 58 Ca -0.44 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 58.94 3hae h LYS 58 Cb 1.26 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.08 3hae h LYS 58 CO 0.46 0.03 0.00 -0.40 -2.27 0.00 0.00 179.45 177.26 3hae n ASP 59 N -3.76 3.76 0.00 4.20 3.85 -1.26 -4.95 116.55 118.39 3hae n ASP 59 Ca -0.03 -2.14 0.00 0.00 -0.71 0.00 0.00 54.79 51.91 3hae n ASP 59 Cb 0.12 -0.47 0.00 0.00 -1.35 0.00 0.00 41.12 39.41 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 1.24 0.00 -2.45 2.11 7.02 -0.61 -5.04 117.44 119.71 3hae n TRP 60 Ca 0.22 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.35 3hae n TRP 60 Cb 0.64 0.00 -0.03 0.00 -2.42 0.00 0.00 31.31 29.50 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 -3.30 6.33 0.20 -0.99 1.04 -1.26 -4.70 113.70 111.02 3hae s SER 61 Ca 0.00 2.06 -0.16 0.00 0.48 0.00 0.00 55.95 58.33 3hae s SER 61 Cb 0.00 -2.58 -0.08 0.00 0.10 0.00 0.00 66.02 63.47 3hae s SER 61 CO 0.00 -0.79 0.64 -0.36 0.98 0.00 0.00 173.24 173.70 3hae s PHE 62 N -1.78 3.58 0.05 5.02 0.08 -0.67 -0.42 117.98 123.84 3hae s PHE 62 Ca 0.65 1.19 0.07 0.00 0.12 0.00 0.00 56.93 58.96 3hae s PHE 62 Cb -0.21 -2.48 -0.03 0.00 -0.57 0.00 0.00 43.02 39.74 3hae s PHE 62 CO 0.26 0.35 -0.20 1.52 -0.10 0.00 0.00 175.22 177.04 3hae s TYR 63 N -1.57 1.75 -0.02 0.36 -0.85 -0.67 -2.01 117.35 114.33 3hae s TYR 63 Ca 0.42 -0.38 -0.08 0.00 -0.52 0.00 0.00 57.07 56.51 3hae s TYR 63 Cb -0.15 -1.03 0.01 0.00 0.38 0.00 0.00 41.96 41.17 3hae s TYR 63 CO 0.20 0.10 0.18 -0.51 -1.52 0.00 0.00 175.55 174.00 3hae s LEU 64 N -1.27 1.37 -0.14 -3.49 1.43 -0.18 -3.44 118.68 112.96 3hae s LEU 64 Ca 0.07 0.01 0.02 0.00 -1.03 0.00 0.00 54.13 53.20 3hae s LEU 64 Cb -0.09 0.76 0.00 0.00 0.03 0.00 0.00 46.19 46.89 3hae s LEU 64 CO 0.02 -0.29 -0.19 -0.22 0.23 0.00 0.00 176.35 175.90 3hae s LEU 65 N -0.93 2.30 -0.07 1.79 2.96 -1.26 -0.78 118.68 122.70 3hae s LEU 65 Ca -0.10 -0.52 -0.01 0.00 -0.22 0.00 0.00 54.13 53.27 3hae s LEU 65 Cb -0.05 -1.50 -0.03 0.00 0.50 0.00 0.00 46.19 45.10 3hae s LEU 65 CO 0.02 0.10 0.02 -0.31 -1.32 0.00 0.00 176.35 174.85 3hae s TYR 66 N 0.71 3.19 0.01 5.38 1.51 -0.19 -0.79 117.35 127.17 3hae s TYR 66 Ca -0.08 0.20 -0.24 0.00 -1.01 0.00 0.00 57.07 55.94 3hae s TYR 66 Cb -0.16 -1.77 0.05 0.00 -0.11 0.00 0.00 41.96 39.97 3hae s TYR 66 CO 0.01 0.49 0.53 1.52 -1.11 0.00 0.00 175.55 177.00 3hae s TYR 67 N -0.95 -0.45 0.03 2.71 -0.85 -0.93 -0.69 117.35 116.22 3hae s TYR 67 Ca 0.15 0.62 -0.06 0.00 -0.52 0.00 0.00 57.07 57.26 3hae s TYR 67 Cb -0.11 0.32 -0.01 0.00 0.38 0.00 0.00 41.96 42.54 3hae s TYR 67 CO 0.05 -0.60 0.12 -0.08 -1.52 0.00 0.00 175.55 173.52 3hae s THR 68 N -1.92 0.12 0.77 -3.49 -1.32 -1.13 -1.25 115.64 107.42 3hae s THR 68 Ca -0.08 -0.98 -0.15 0.00 -1.21 0.00 0.00 61.69 59.27 3hae s THR 68 Cb -0.01 -0.80 0.02 0.00 -1.51 0.00 0.00 72.50 70.19 3hae s THR 68 CO 0.02 -0.54 0.83 1.21 -2.21 0.00 0.00 174.62 173.94 3hae n GLU 69 N 0.89 0.27 0.00 7.08 4.07 -1.26 -1.97 120.64 129.72 3hae n GLU 69 Ca -0.20 0.15 0.00 0.00 -0.06 0.00 0.00 57.16 57.05 3hae n GLU 69 Cb 0.58 -2.12 0.00 0.00 -0.06 0.00 0.00 31.44 29.84 3hae n GLU 69 CO 0.00 0.00 0.00 1.97 -0.06 0.00 0.00 177.13 179.04 3hae n PHE 70 N -2.80 0.00 -3.58 4.31 -1.74 -0.97 -4.72 117.46 107.96 3hae n PHE 70 Ca 0.12 0.00 -0.29 0.00 -0.56 0.00 0.00 57.45 56.71 3hae n PHE 70 Cb 0.50 0.00 -0.14 0.00 1.52 0.00 0.00 39.48 41.36 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 -2.00 0.40 0.50 1.97 2.01 -1.26 -1.65 115.64 115.61 3hae s THR 71 Ca 0.00 -1.42 -0.21 0.00 0.31 0.00 0.00 61.69 60.36 3hae s THR 71 Cb 0.00 -1.30 -0.07 0.00 0.01 0.00 0.00 72.50 71.14 3hae s THR 71 CO 0.00 -0.82 1.13 -2.84 -0.69 0.00 0.00 174.62 171.41 3hae s PRO 72 N 1.45 3.58 0.19 4.92 0.02 -1.26 -4.83 135.00 139.07 3hae s PRO 72 Ca 0.13 1.66 0.03 0.00 0.02 0.00 0.00 61.00 62.84 3hae s PRO 72 Cb -0.20 -2.19 -0.05 0.00 0.02 0.00 0.00 34.50 32.08 3hae s PRO 72 CO -0.18 -0.67 -0.03 0.95 -0.33 0.00 0.00 177.00 176.73 3hae s THR 73 N -1.69 1.01 0.41 0.99 -4.23 -1.26 -0.88 115.64 109.98 3hae s THR 73 Ca 0.68 -2.03 0.24 0.00 -1.18 0.00 0.00 61.69 59.40 3hae s THR 73 Cb -0.25 -2.13 0.43 0.00 1.34 0.00 0.00 72.50 71.89 3hae s THR 73 CO 0.30 -0.50 1.67 -0.08 -0.54 0.00 0.00 174.62 175.47 3hae h GLU 74 N 2.62 0.20 0.00 3.99 4.81 -1.96 -3.29 114.58 120.94 3hae h GLU 74 Ca -0.37 -0.01 -0.37 0.00 -0.13 0.00 0.00 59.36 58.47 3hae h GLU 74 Cb 1.21 -0.05 -0.06 0.00 0.63 0.00 0.00 28.75 30.48 3hae h GLU 74 CO 0.64 0.13 -2.38 1.17 -0.73 0.00 0.00 179.01 177.84 3hae n LYS 75 N -4.73 0.59 -2.01 1.92 4.81 -1.26 -4.97 118.16 112.52 3hae n LYS 75 Ca 0.33 0.15 -0.42 0.00 -0.87 0.00 0.00 58.31 57.50 3hae n LYS 75 Cb 1.20 -1.47 -0.03 0.00 0.02 0.00 0.00 35.03 34.75 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 -6.47 6.67 -0.02 3.14 1.01 -1.24 -4.99 116.67 114.76 3hae s ASP 76 Ca -0.33 2.51 -0.20 0.00 0.71 0.00 0.00 52.55 55.23 3hae s ASP 76 Cb 0.09 -2.59 -0.05 0.00 1.01 0.00 0.00 42.92 41.38 3hae s ASP 76 CO 0.54 -0.78 0.59 -1.61 0.21 0.00 0.00 175.17 174.12 3hae s GLU 77 N 1.27 4.31 0.26 8.23 2.02 -1.26 -4.69 118.70 128.84 3hae s GLU 77 Ca 0.69 0.71 0.10 0.00 0.02 0.00 0.00 54.97 56.49 3hae s GLU 77 Cb -0.41 -3.35 -0.04 0.00 0.10 0.00 0.00 34.13 30.42 3hae s GLU 77 CO 0.31 0.34 -0.06 0.71 0.02 0.00 0.00 175.26 176.58 3hae s TYR 78 N -0.09 2.60 0.17 1.61 2.02 -1.26 -1.54 117.35 120.87 3hae s TYR 78 Ca 0.31 -0.25 -0.11 0.00 -0.37 0.00 0.00 57.07 56.65 3hae s TYR 78 Cb -0.18 -1.16 0.00 0.00 -0.40 0.00 0.00 41.96 40.23 3hae s TYR 78 CO 0.17 0.63 0.35 0.00 -1.57 0.00 0.00 175.55 175.13 3hae s ALA 79 N -2.30 -0.28 -0.10 3.71 0.00 -1.07 -0.25 121.76 121.47 3hae s ALA 79 Ca 0.30 -0.69 0.00 0.00 0.00 0.00 0.00 51.96 51.58 3hae s ALA 79 Cb -0.06 0.85 -0.02 0.00 0.00 0.00 0.00 23.12 23.88 3hae s ALA 79 CO 0.18 -0.69 -0.09 0.00 0.00 0.00 0.00 175.76 175.16 3hae s ARG 81 N -0.30 2.25 -0.01 0.00 3.52 0.24 -0.27 118.95 124.38 3hae s ARG 81 Ca 0.04 -0.60 0.02 0.00 -0.13 0.00 0.00 55.73 55.06 3hae s ARG 81 Cb -0.13 -1.81 -0.00 0.00 -1.56 0.00 0.00 34.95 31.45 3hae s ARG 81 CO 0.03 0.05 -0.07 0.08 -0.81 0.00 0.00 175.30 174.58 3hae s VAL 82 N 0.65 0.58 0.00 7.11 1.01 -0.57 -0.14 120.40 129.04 3hae s VAL 82 Ca -0.14 -0.29 -0.08 0.00 0.00 0.00 0.00 61.98 61.47 3hae s VAL 82 Cb -0.16 -0.51 0.00 0.00 0.00 0.00 0.00 36.38 35.71 3hae s VAL 82 CO 0.04 0.18 0.15 0.21 0.00 0.00 0.00 175.10 175.68 3hae s ASN 83 N -0.01 0.01 -0.07 3.32 3.04 -0.50 0.28 114.94 121.02 3hae s ASN 83 Ca 0.01 -0.20 -0.30 0.00 0.04 0.00 0.00 52.86 52.41 3hae s ASN 83 Cb -0.05 0.21 0.11 0.00 -1.54 0.00 0.00 41.25 39.99 3hae s ASN 83 CO -0.00 -0.38 0.94 -2.28 -3.04 0.00 0.00 177.10 172.33 3hae s HIS 84 N -1.42 -0.35 0.28 0.43 2.46 -1.26 -1.19 115.29 114.24 3hae s HIS 84 Ca -0.14 0.36 0.02 0.00 0.47 0.00 0.00 55.06 55.77 3hae s HIS 84 Cb -0.07 0.51 0.68 0.00 -0.13 0.00 0.00 32.58 33.56 3hae s HIS 84 CO 0.02 -0.46 1.70 0.28 -2.47 0.00 0.00 174.74 173.81 3hae h VAL 85 N 2.20 0.51 0.00 0.89 2.07 -1.95 -0.12 116.25 119.85 3hae h VAL 85 Ca -0.20 -0.14 0.00 0.00 0.82 0.00 0.00 66.70 67.18 3hae h VAL 85 Cb 1.21 0.06 0.00 0.00 -1.52 0.00 0.00 31.29 31.04 3hae h VAL 85 CO 0.31 0.08 0.00 0.71 0.02 0.00 0.00 177.57 178.68 3hae h THR 86 N 0.41 0.00 -3.00 2.57 1.35 -1.92 -3.43 112.91 108.89 3hae h THR 86 Ca 0.53 -0.20 -0.65 0.00 -0.55 0.00 0.00 66.41 65.54 3hae h THR 86 Cb 0.98 1.15 -0.11 0.00 -1.73 0.00 0.00 68.15 68.44 3hae h THR 86 CO -0.51 0.00 -0.52 -0.76 -0.25 0.00 0.00 175.52 173.48 3hae s LEU 87 N -5.97 4.10 0.06 3.87 1.43 -0.06 -5.00 118.68 117.11 3hae s LEU 87 Ca -0.02 0.29 -0.04 0.00 -1.03 0.00 0.00 54.13 53.33 3hae s LEU 87 Cb 0.11 -2.00 -0.28 0.00 0.03 0.00 0.00 46.19 44.04 3hae s LEU 87 CO 0.44 0.32 1.09 0.77 0.23 0.00 0.00 176.35 179.21 3hae h SER 88 N 5.62 0.43 -4.43 2.29 4.64 -1.85 -3.44 113.55 116.82 3hae h SER 88 Ca -0.48 -0.47 -0.18 0.00 -0.47 0.00 0.00 61.79 60.18 3hae h SER 88 Cb 1.20 -0.14 -0.24 0.00 -0.31 0.00 0.00 62.40 62.91 3hae h SER 88 CO 0.63 1.38 -0.62 -1.10 -0.87 0.00 0.00 176.83 176.24 3hae s GLN 89 N -2.65 0.25 0.20 4.77 -1.52 -1.26 -5.12 119.66 114.33 3hae s GLN 89 Ca -0.05 -0.24 -0.28 0.00 -1.95 0.00 0.00 55.36 52.84 3hae s GLN 89 Cb 0.07 0.10 -0.17 0.00 -0.22 0.00 0.00 33.01 32.79 3hae s GLN 89 CO 0.88 -0.05 0.51 -0.35 -0.25 0.00 0.00 175.29 176.03 3hae n PRO 90 N 2.21 0.00 -3.40 2.91 -0.04 -1.26 -4.92 135.00 130.50 3hae n PRO 90 Ca -0.18 0.00 -0.38 0.00 -0.04 0.00 0.00 63.50 62.90 3hae n PRO 90 Cb 0.57 -0.99 -0.06 0.00 -0.04 0.00 0.00 33.50 32.98 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 -0.99 4.20 -0.16 0.54 2.20 0.14 -4.86 119.74 120.81 3hae s LYS 91 Ca 0.63 0.40 -0.04 0.00 -0.36 0.00 0.00 55.97 56.60 3hae s LYS 91 Cb -0.91 -3.36 -0.03 0.00 -1.51 0.00 0.00 37.83 32.02 3hae s LYS 91 CO 0.55 0.35 -0.03 0.42 -0.36 0.00 0.00 175.35 176.28 3hae s ILE 92 N 0.02 3.88 -0.26 5.43 1.09 -1.26 -1.52 121.20 128.58 3hae s ILE 92 Ca 0.24 -0.36 0.01 0.00 -1.10 0.00 0.00 60.65 59.44 3hae s ILE 92 Cb -0.15 -2.71 0.05 0.00 -1.06 0.00 0.00 42.46 38.58 3hae s ILE 92 CO 0.11 0.48 -0.08 -0.69 -0.10 0.00 0.00 174.94 174.66 3hae s VAL 93 N 0.48 2.50 0.19 2.92 1.01 0.62 -4.95 120.40 123.17 3hae s VAL 93 Ca -0.03 -1.41 -0.33 0.00 0.00 0.00 0.00 61.98 60.21 3hae s VAL 93 Cb -0.14 -2.39 -0.14 0.00 0.00 0.00 0.00 36.38 33.71 3hae s VAL 93 CO 0.03 0.03 1.54 1.17 0.00 0.00 0.00 175.10 177.87 3hae n LYS 94 N 4.54 2.16 -1.80 2.72 0.00 -1.26 -0.69 118.16 123.82 3hae n LYS 94 Ca -0.15 0.78 -0.42 0.00 0.00 0.00 0.00 58.31 58.52 3hae n LYS 94 Cb 0.44 -2.52 -0.03 0.00 0.00 0.00 0.00 35.03 32.92 3hae n LYS 94 CO 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 177.40 176.94 3hae s TRP 95 N 0.65 1.65 -0.25 5.64 -0.00 0.65 -4.85 118.94 122.43 3hae s TRP 95 Ca 0.76 -0.16 0.02 0.00 -0.00 0.00 0.00 56.10 56.72 3hae s TRP 95 Cb -0.66 -4.12 0.06 0.00 -0.00 0.00 0.00 33.47 28.75 3hae s TRP 95 CO 0.41 -4.85 -0.10 0.34 -0.00 0.00 0.00 176.95 172.76 3hae s ASP 96 N 3.80 4.31 0.06 5.86 2.15 -1.26 -4.68 116.67 126.91 3hae s ASP 96 Ca 0.82 -1.35 -0.16 0.00 0.43 0.00 0.00 52.55 52.29 3hae s ASP 96 Cb -0.40 -1.46 -0.05 0.00 -0.30 0.00 0.00 42.92 40.71 3hae s ASP 96 CO 0.37 -0.20 1.26 -0.09 -0.17 0.00 0.00 175.17 176.33 3hae h ARG 97 N 7.81 -0.19 -1.19 4.34 2.43 -1.94 -2.93 114.38 122.71 3hae h ARG 97 Ca -0.19 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.00 3hae h ARG 97 Cb 1.05 0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.64 3hae h ARG 97 CO 0.45 -0.13 0.00 -0.25 -1.51 0.00 0.00 179.97 178.53 3hae n ASP 98 N -3.95 2.30 0.00 -3.80 9.92 -1.26 -5.03 116.55 114.73 3hae n ASP 98 Ca -0.02 -1.58 0.00 0.00 -0.53 0.00 0.00 54.79 52.67 3hae n ASP 98 Cb 0.16 -0.39 0.02 0.00 -0.64 0.00 0.00 41.12 40.26 3hae n ASP 98 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56