#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1hhg s ILE 1 N 0.00 2.62 -0.17 3.17 1.01 -1.26 -5.03 121.20 121.53 1hhg s ILE 1 Ca 0.00 0.62 -0.05 0.00 0.00 0.00 0.00 60.65 61.22 1hhg s ILE 1 Cb 0.00 -3.39 0.08 0.00 0.01 0.00 0.00 42.46 39.16 1hhg s ILE 1 CO 0.00 0.14 0.33 -1.10 0.00 0.00 0.00 174.94 174.32 1hhg s GLN 2 N -1.87 0.24 -0.07 2.79 -0.21 -1.26 -4.26 119.66 115.01 1hhg s GLN 2 Ca 0.50 0.80 0.04 0.00 0.02 0.00 0.00 55.36 56.72 1hhg s GLN 2 Cb -0.41 -0.02 0.00 0.00 1.00 0.00 0.00 33.01 33.59 1hhg s GLN 2 CO 0.54 -0.34 -0.19 1.03 -2.12 0.00 0.00 175.29 174.21 1hhg s ARG 3 N 2.50 2.31 0.23 2.91 0.52 -0.02 -4.93 118.95 122.47 1hhg s ARG 3 Ca 0.02 -0.68 -0.30 0.00 -0.52 0.00 0.00 55.73 54.25 1hhg s ARG 3 Cb -0.13 -1.84 -0.09 0.00 0.52 0.00 0.00 34.95 33.41 1hhg s ARG 3 CO -0.11 0.16 1.06 0.99 0.02 0.00 0.00 175.30 177.43 1hhg s THR 4 N 0.33 3.77 0.05 0.02 2.01 -1.26 -2.28 115.64 118.27 1hhg s THR 4 Ca -0.13 1.67 -0.31 0.00 0.31 0.00 0.00 61.69 63.24 1hhg s THR 4 Cb -0.16 -4.06 -0.06 0.00 0.01 0.00 0.00 72.50 68.23 1hhg s THR 4 CO 0.05 0.35 1.29 -2.16 -0.69 0.00 0.00 174.62 173.47 1hhg s PRO 5 N -0.95 4.36 0.40 4.92 0.04 -1.26 -4.22 135.00 138.29 1hhg s PRO 5 Ca 0.46 1.87 -0.23 0.00 0.04 0.00 0.00 61.00 63.14 1hhg s PRO 5 Cb -0.30 -3.40 -0.09 0.00 0.04 0.00 0.00 34.50 30.75 1hhg s PRO 5 CO 0.37 -0.39 1.01 0.15 0.04 0.00 0.00 177.00 178.18 1hhg s LYS 6 N 1.51 4.21 -0.03 4.56 1.02 0.75 -4.88 119.74 126.87 1hhg s LYS 6 Ca 0.61 1.40 0.02 0.00 0.02 0.00 0.00 55.97 58.01 1hhg s LYS 6 Cb -0.31 -2.48 0.01 0.00 -0.52 0.00 0.00 37.83 34.53 1hhg s LYS 6 CO 0.28 -0.08 -0.08 0.42 -0.92 0.00 0.00 175.35 174.97 1hhg s ILE 7 N -1.77 0.73 -0.08 2.17 1.01 -1.26 -1.89 121.20 120.10 1hhg s ILE 7 Ca 0.58 -0.30 -0.00 0.00 0.00 0.00 0.00 60.65 60.93 1hhg s ILE 7 Cb -0.19 -0.67 0.02 0.00 0.01 0.00 0.00 42.46 41.64 1hhg s ILE 7 CO 0.24 0.24 -0.05 -1.10 0.00 0.00 0.00 174.94 174.27 1hhg s GLN 8 N 0.39 1.12 -0.16 2.79 -0.21 -0.58 -4.96 119.66 118.05 1hhg s GLN 8 Ca -0.06 -0.13 -0.01 0.00 0.02 0.00 0.00 55.36 55.18 1hhg s GLN 8 Cb -0.10 -1.21 -0.01 0.00 1.00 0.00 0.00 33.01 32.68 1hhg s GLN 8 CO 0.01 -0.20 -0.10 0.54 -2.12 0.00 0.00 175.29 173.41 1hhg s VAL 9 N 1.49 3.15 0.28 1.09 0.11 -1.26 -0.38 120.40 124.88 1hhg s VAL 9 Ca -0.01 -0.61 -0.07 0.00 -2.93 0.00 0.00 61.98 58.36 1hhg s VAL 9 Cb -0.13 -2.36 0.03 0.00 -1.53 0.00 0.00 36.38 32.39 1hhg s VAL 9 CO -0.04 0.50 0.49 0.00 -3.33 0.00 0.00 175.10 172.72 1hhg n TYR 10 N 3.90 -1.67 -4.36 1.54 4.11 0.08 -4.54 117.16 116.21 1hhg n TYR 10 Ca -0.18 -1.57 -0.25 0.00 -0.00 0.00 0.00 57.90 55.90 1hhg n TYR 10 Cb 0.52 0.57 -0.09 0.00 -0.00 0.00 0.00 39.34 40.35 1hhg n TYR 10 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.86 175.32 1hhg s SER 11 N -2.59 4.14 -0.02 9.48 1.04 -1.26 0.91 113.70 125.39 1hhg s SER 11 Ca 0.16 -1.10 -0.23 0.00 0.48 0.00 0.00 55.95 55.26 1hhg s SER 11 Cb -0.02 -0.48 -0.22 0.00 0.10 0.00 0.00 66.02 65.40 1hhg s SER 11 CO 0.12 -0.35 1.10 -0.09 0.98 0.00 0.00 173.24 175.01 1hhg h ARG 12 N 1.73 0.25 -6.30 4.02 2.43 -1.64 -3.46 114.38 111.41 1hhg h ARG 12 Ca -0.43 -0.24 -0.59 0.00 -0.81 0.00 0.00 59.98 57.91 1hhg h ARG 12 Cb 1.25 0.06 -0.10 0.00 -0.42 0.00 0.00 29.97 30.75 1hhg h ARG 12 CO 0.71 0.92 -0.64 -1.01 -1.51 0.00 0.00 179.97 178.43 1hhg s HIS 13 N -3.37 2.85 -0.20 2.20 3.76 -1.26 -5.03 115.29 114.24 1hhg s HIS 13 Ca -0.15 -0.14 -0.41 0.00 -0.15 0.00 0.00 55.06 54.21 1hhg s HIS 13 Cb 0.02 -1.36 -0.19 0.00 1.11 0.00 0.00 32.58 32.16 1hhg s HIS 13 CO 0.76 0.53 1.23 -2.30 -0.85 0.00 0.00 174.74 174.11 1hhg n PRO 14 N -0.31 0.00 -2.38 8.40 -0.02 -1.26 -4.85 135.00 134.58 1hhg n PRO 14 Ca -0.09 0.00 -0.43 0.00 -2.02 0.00 0.00 63.50 60.96 1hhg n PRO 14 Cb 0.56 -1.42 -0.02 0.00 -0.02 0.00 0.00 33.50 32.59 1hhg n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1hhg s ALA 15 N 1.21 3.27 -0.21 3.55 0.00 -1.26 -4.96 121.76 123.36 1hhg s ALA 15 Ca 0.92 0.05 -0.02 0.00 0.00 0.00 0.00 51.96 52.92 1hhg s ALA 15 Cb -1.30 -3.83 0.01 0.00 0.00 0.00 0.00 23.12 18.01 1hhg s ALA 15 CO 0.64 -1.96 -0.11 -1.21 0.00 0.00 0.00 175.76 173.12 1hhg s GLU 16 N 4.42 3.14 0.46 0.00 2.02 -1.26 -5.09 118.70 122.38 1hhg s GLU 16 Ca 0.59 -0.76 -0.25 0.00 0.02 0.00 0.00 54.97 54.57 1hhg s GLU 16 Cb -0.16 -2.83 -0.08 0.00 0.10 0.00 0.00 34.13 31.17 1hhg s GLU 16 CO 0.26 -0.23 1.39 -0.80 0.02 0.00 0.00 175.26 175.90 1hhg s ASN 17 N 1.38 5.81 0.00 -0.19 0.01 -1.26 -2.11 114.94 118.58 1hhg s ASN 17 Ca 0.05 2.84 0.00 0.00 -0.71 0.00 0.00 52.86 55.03 1hhg s ASN 17 Cb -0.14 -2.65 0.00 0.00 0.41 0.00 0.00 41.25 38.87 1hhg s ASN 17 CO -0.07 -1.21 0.00 0.61 -1.51 0.00 0.00 177.10 174.92 1hhg n GLY 18 N 0.62 1.72 3.66 0.66 0.00 0.97 -4.98 105.19 107.83 1hhg n GLY 18 Ca 0.06 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.79 1hhg n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1hhg s LYS 19 N -0.22 2.42 0.27 1.61 1.02 -0.90 -4.97 119.74 118.97 1hhg s LYS 19 Ca 0.00 -0.97 -0.30 0.00 0.02 0.00 0.00 55.97 54.72 1hhg s LYS 19 Cb 0.00 -2.43 -0.10 0.00 -0.52 0.00 0.00 37.83 34.78 1hhg s LYS 19 CO 0.00 0.50 1.39 -1.12 -0.92 0.00 0.00 175.35 175.20 1hhg s SER 20 N -2.54 6.71 0.17 2.83 0.01 -1.26 -3.79 113.70 115.84 1hhg s SER 20 Ca 0.26 2.65 -0.04 0.00 1.31 0.00 0.00 55.95 60.13 1hhg s SER 20 Cb -0.11 -2.63 0.02 0.00 0.21 0.00 0.00 66.02 63.51 1hhg s SER 20 CO 0.18 -0.64 0.30 -3.20 0.41 0.00 0.00 173.24 170.29 1hhg n ASN 21 N 1.85 -0.85 -4.26 2.44 2.85 0.14 -4.98 115.26 112.46 1hhg n ASN 21 Ca 0.04 -1.81 -0.31 0.00 -0.11 0.00 0.00 54.58 52.40 1hhg n ASN 21 Cb 0.41 1.47 -0.16 0.00 1.24 0.00 0.00 39.78 42.74 1hhg n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1hhg s PHE 22 N -4.97 2.42 -0.63 1.20 0.40 -1.26 -0.37 117.98 114.76 1hhg s PHE 22 Ca 0.10 -0.74 -0.24 0.00 -0.60 0.00 0.00 56.93 55.45 1hhg s PHE 22 Cb -0.01 -1.59 0.05 0.00 0.51 0.00 0.00 43.02 41.98 1hhg s PHE 22 CO 0.08 -0.23 1.02 -1.17 0.70 0.00 0.00 175.22 175.62 1hhg s LEU 23 N -0.12 4.04 0.25 -0.37 2.96 0.71 -1.47 118.68 124.67 1hhg s LEU 23 Ca -0.05 -0.63 -0.09 0.00 -0.22 0.00 0.00 54.13 53.15 1hhg s LEU 23 Cb -0.14 -2.62 -0.07 0.00 0.50 0.00 0.00 46.19 43.87 1hhg s LEU 23 CO 0.04 -1.44 0.56 0.20 -1.32 0.00 0.00 176.35 174.39 1hhg s ASN 24 N 3.37 6.58 -0.30 3.68 0.01 0.26 -2.73 114.94 125.80 1hhg s ASN 24 Ca 0.28 0.88 -0.03 0.00 -0.71 0.00 0.00 52.86 53.28 1hhg s ASN 24 Cb -0.13 -2.21 0.11 0.00 0.41 0.00 0.00 41.25 39.43 1hhg s ASN 24 CO 0.15 -0.12 0.16 0.00 -1.51 0.00 0.00 177.10 175.78 1hhg s TYR 26 N 1.93 3.23 -0.10 0.00 5.04 0.49 -1.33 117.35 126.60 1hhg s TYR 26 Ca 0.11 0.47 -0.03 0.00 -2.44 0.00 0.00 57.07 55.17 1hhg s TYR 26 Cb -0.17 -2.78 -0.03 0.00 0.35 0.00 0.00 41.96 39.33 1hhg s TYR 26 CO -0.29 -0.36 0.02 0.14 -1.34 0.00 0.00 175.55 173.71 1hhg s VAL 27 N 2.32 4.44 0.15 3.14 -7.23 -0.32 -1.53 120.40 121.38 1hhg s VAL 27 Ca 0.20 -0.19 -0.10 0.00 -1.81 0.00 0.00 61.98 60.07 1hhg s VAL 27 Cb -0.16 -2.89 0.00 0.00 0.56 0.00 0.00 36.38 33.89 1hhg s VAL 27 CO 0.11 0.58 0.31 -0.94 -0.31 0.00 0.00 175.10 174.85 1hhg s SER 28 N -0.67 -0.00 0.00 4.85 1.04 -0.79 -0.50 113.70 117.62 1hhg s SER 28 Ca 0.11 -0.74 0.00 0.00 0.48 0.00 0.00 55.95 55.79 1hhg s SER 28 Cb -0.12 0.44 0.00 0.00 0.10 0.00 0.00 66.02 66.44 1hhg s SER 28 CO 0.02 -0.88 0.00 0.61 0.98 0.00 0.00 173.24 173.97 1hhg n GLY 29 N -0.21 1.30 3.92 7.32 0.00 -0.77 -0.18 105.19 116.58 1hhg n GLY 29 Ca -0.10 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.66 1hhg n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1hhg s PHE 30 N -2.97 3.38 -0.28 1.61 -0.71 -1.19 -4.33 117.98 113.49 1hhg s PHE 30 Ca 0.00 0.63 -0.22 0.00 -1.04 0.00 0.00 56.93 56.30 1hhg s PHE 30 Cb 0.00 -2.46 0.13 0.00 -1.21 0.00 0.00 43.02 39.47 1hhg s PHE 30 CO 0.00 -0.50 0.99 -1.58 -1.34 0.00 0.00 175.22 172.79 1hhg s HIS 31 N -2.79 -0.55 1.20 3.49 2.46 -0.97 -0.30 115.29 117.83 1hhg s HIS 31 Ca 0.50 1.23 -0.14 0.00 0.47 0.00 0.00 55.06 57.12 1hhg s HIS 31 Cb -0.10 0.37 0.30 0.00 -0.13 0.00 0.00 32.58 33.02 1hhg s HIS 31 CO 0.43 -0.27 1.02 -1.25 -2.47 0.00 0.00 174.74 172.20 1hhg s PRO 32 N 0.66 -1.18 0.27 2.88 0.04 -1.26 -0.84 135.00 135.56 1hhg s PRO 32 Ca -0.01 0.72 -0.02 0.00 0.04 0.00 0.00 61.00 61.73 1hhg s PRO 32 Cb -0.05 -1.53 0.58 0.00 0.04 0.00 0.00 34.50 33.55 1hhg s PRO 32 CO -0.10 -3.87 1.64 0.66 0.04 0.00 0.00 177.00 175.38 1hhg h SER 33 N -2.72 -0.16 -1.56 6.66 4.64 -1.99 -3.43 113.55 114.99 1hhg h SER 33 Ca -0.61 0.20 -0.73 0.00 -0.47 0.00 0.00 61.79 60.17 1hhg h SER 33 Cb 1.34 0.30 0.01 0.00 -0.31 0.00 0.00 62.40 63.74 1hhg h SER 33 CO 0.49 -0.16 0.92 0.47 -0.87 0.00 0.00 176.83 177.69 1hhg n ASP 34 N -5.28 2.44 -3.62 4.97 8.00 -1.26 -4.96 116.55 116.85 1hhg n ASP 34 Ca 0.18 1.06 -0.16 0.00 0.71 0.00 0.00 54.79 56.58 1hhg n ASP 34 Cb 0.59 -1.15 -0.07 0.00 -0.02 0.00 0.00 41.12 40.46 1hhg n ASP 34 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 1hhg s ILE 35 N 3.66 0.02 -0.09 0.53 2.07 -1.26 -4.69 121.20 121.44 1hhg s ILE 35 Ca 0.98 -0.16 0.04 0.00 -1.41 0.00 0.00 60.65 60.11 1hhg s ILE 35 Cb -1.05 -0.84 -0.01 0.00 0.13 0.00 0.00 42.46 40.69 1hhg s ILE 35 CO 0.65 -0.09 -0.23 -1.61 -1.91 0.00 0.00 174.94 171.76 1hhg s GLU 36 N -1.03 2.95 -0.04 3.50 2.02 -0.03 -4.98 118.70 121.10 1hhg s GLU 36 Ca -0.10 -0.86 -0.01 0.00 0.02 0.00 0.00 54.97 54.02 1hhg s GLU 36 Cb -0.02 -2.31 0.03 0.00 0.10 0.00 0.00 34.13 31.93 1hhg s GLU 36 CO 0.07 0.25 0.05 0.08 0.02 0.00 0.00 175.26 175.73 1hhg s VAL 37 N 0.19 -0.10 0.06 2.63 1.01 -1.26 -0.44 120.40 122.49 1hhg s VAL 37 Ca -0.13 0.35 0.09 0.00 0.00 0.00 0.00 61.98 62.28 1hhg s VAL 37 Cb -0.16 -0.13 -0.03 0.00 0.00 0.00 0.00 36.38 36.05 1hhg s VAL 37 CO 0.07 0.15 -0.22 -1.81 0.00 0.00 0.00 175.10 173.28 1hhg s ASP 38 N 1.78 3.51 -0.16 3.32 1.01 0.25 -4.97 116.67 121.41 1hhg s ASP 38 Ca -0.00 -0.54 -0.07 0.00 0.71 0.00 0.00 52.55 52.64 1hhg s ASP 38 Cb -0.12 -0.43 -0.04 0.00 1.01 0.00 0.00 42.92 43.33 1hhg s ASP 38 CO -0.03 0.24 0.09 -0.76 0.21 0.00 0.00 175.17 174.91 1hhg s LEU 39 N -1.52 4.01 -0.03 1.23 1.43 -1.26 -0.27 118.68 122.27 1hhg s LEU 39 Ca 0.14 0.21 0.06 0.00 -1.03 0.00 0.00 54.13 53.52 1hhg s LEU 39 Cb -0.10 -2.00 -0.02 0.00 0.03 0.00 0.00 46.19 44.10 1hhg s LEU 39 CO 0.05 0.26 -0.22 -0.76 0.23 0.00 0.00 176.35 175.91 1hhg s LEU 40 N -0.13 2.32 -0.28 1.79 1.43 0.52 -0.65 118.68 123.68 1hhg s LEU 40 Ca 0.08 -0.37 -0.00 0.00 -1.03 0.00 0.00 54.13 52.81 1hhg s LEU 40 Cb -0.12 -1.42 0.05 0.00 0.03 0.00 0.00 46.19 44.73 1hhg s LEU 40 CO 0.01 0.33 -0.05 -0.75 0.23 0.00 0.00 176.35 176.11 1hhg s LYS 41 N -0.71 2.44 -1.30 1.70 2.20 0.88 -1.60 119.74 123.35 1hhg s LYS 41 Ca 0.11 -1.24 -0.01 0.00 -0.36 0.00 0.00 55.97 54.47 1hhg s LYS 41 Cb -0.10 -3.04 0.01 0.00 -1.51 0.00 0.00 37.83 33.18 1hhg s LYS 41 CO -0.00 -0.56 0.79 0.09 -0.36 0.00 0.00 175.35 175.31 1hhg n ASN 42 N 4.57 -1.74 0.00 1.43 3.02 0.12 -2.08 115.26 120.58 1hhg n ASN 42 Ca -0.14 -0.77 0.00 0.00 -0.03 0.00 0.00 54.58 53.64 1hhg n ASN 42 Cb 0.44 -4.28 0.00 0.00 -0.61 0.00 0.00 39.78 35.33 1hhg n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1hhg n GLY 43 N -1.51 1.71 3.60 7.41 0.00 -1.26 -4.95 105.19 110.18 1hhg n GLY 43 Ca -0.26 -0.11 -0.40 0.00 0.00 0.00 0.00 46.02 45.24 1hhg n GLY 43 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1hhg n GLU 44 N 0.00 1.17 -3.23 1.61 2.13 -0.88 -4.88 120.64 116.57 1hhg n GLU 44 Ca 0.00 0.43 -0.39 0.00 0.66 0.00 0.00 57.16 57.86 1hhg n GLU 44 Cb 0.00 -2.04 -0.06 0.00 0.27 0.00 0.00 31.44 29.61 1hhg n GLU 44 CO 0.00 0.00 0.00 0.50 -0.41 0.00 0.00 177.13 177.22 1hhg s ARG 45 N -2.19 4.21 0.03 5.31 3.52 -1.26 -0.08 118.95 128.49 1hhg s ARG 45 Ca 0.66 0.46 -0.30 0.00 -0.13 0.00 0.00 55.73 56.42 1hhg s ARG 45 Cb -0.51 -3.55 -0.05 0.00 -1.56 0.00 0.00 34.95 29.28 1hhg s ARG 45 CO 0.54 -0.13 1.13 0.42 -0.81 0.00 0.00 175.30 176.45 1hhg s ILE 46 N 1.57 4.33 -0.13 4.11 1.01 0.18 -4.88 121.20 127.39 1hhg s ILE 46 Ca 0.25 1.67 0.05 0.00 0.00 0.00 0.00 60.65 62.62 1hhg s ILE 46 Cb -0.15 -4.07 -0.24 0.00 0.01 0.00 0.00 42.46 38.01 1hhg s ILE 46 CO 0.10 0.12 0.33 -0.62 0.00 0.00 0.00 174.94 174.87 1hhg n GLU 47 N 4.05 0.69 -2.92 2.79 1.02 -1.26 -4.58 120.64 120.42 1hhg n GLU 47 Ca 0.08 0.22 -0.44 0.00 -0.02 0.00 0.00 57.16 57.00 1hhg n GLU 47 Cb 0.48 -1.68 -0.01 0.00 -0.02 0.00 0.00 31.44 30.21 1hhg n GLU 47 CO 0.00 0.00 0.00 0.21 1.18 0.00 0.00 177.13 178.52 1hhg s LYS 48 N -2.56 3.91 -0.17 3.49 2.36 -1.26 -4.95 119.74 120.57 1hhg s LYS 48 Ca -0.17 -2.26 0.01 0.00 -2.55 0.00 0.00 55.97 51.00 1hhg s LYS 48 Cb 0.07 -5.03 0.01 0.00 -1.05 0.00 0.00 37.83 31.83 1hhg s LYS 48 CO 0.77 -1.79 -0.19 0.08 1.55 0.00 0.00 175.35 175.77 1hhg s VAL 49 N 2.09 2.22 0.69 4.02 1.01 -1.26 -4.80 120.40 124.37 1hhg s VAL 49 Ca 0.40 -0.90 -0.02 0.00 0.00 0.00 0.00 61.98 61.46 1hhg s VAL 49 Cb -0.03 -1.93 0.10 0.00 0.00 0.00 0.00 36.38 34.52 1hhg s VAL 49 CO -0.03 0.53 0.96 -1.61 0.00 0.00 0.00 175.10 174.95 1hhg s GLU 50 N 1.11 1.91 0.04 2.72 8.01 -0.78 -4.90 118.70 126.81 1hhg s GLU 50 Ca 0.00 -0.89 -0.19 0.00 0.01 0.00 0.00 54.97 53.90 1hhg s GLU 50 Cb -0.14 -2.33 0.04 0.00 -4.31 0.00 0.00 34.13 27.39 1hhg s GLU 50 CO -0.08 -1.29 0.44 -3.38 0.01 0.00 0.00 175.26 170.97 1hhg s HIS 51 N -3.10 -0.31 1.04 1.61 -3.43 -1.26 -2.03 115.29 107.82 1hhg s HIS 51 Ca 0.64 0.30 -0.17 0.00 -0.80 0.00 0.00 55.06 55.02 1hhg s HIS 51 Cb -0.07 0.25 0.26 0.00 -1.43 0.00 0.00 32.58 31.58 1hhg s HIS 51 CO 0.43 -0.58 0.95 -1.13 -2.00 0.00 0.00 174.74 172.41 1hhg n SER 52 N 0.51 -1.82 -4.75 7.38 3.41 0.05 -4.98 113.62 113.41 1hhg n SER 52 Ca -0.19 -1.09 -0.39 0.00 -0.26 0.00 0.00 58.87 56.94 1hhg n SER 52 Cb 0.60 -0.86 -0.05 0.00 -0.26 0.00 0.00 64.21 63.63 1hhg n SER 52 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1hhg s ASP 53 N -4.09 6.98 -0.11 4.04 1.01 -1.26 -4.82 116.67 118.42 1hhg s ASP 53 Ca 0.61 1.16 -0.37 0.00 0.71 0.00 0.00 52.55 54.67 1hhg s ASP 53 Cb -0.06 -2.38 -0.14 0.00 1.01 0.00 0.00 42.92 41.35 1hhg s ASP 53 CO 0.46 0.04 1.73 -0.11 0.21 0.00 0.00 175.17 177.51 1hhg n LEU 54 N 3.04 2.80 -4.38 1.23 7.94 -1.26 -4.94 117.00 121.43 1hhg n LEU 54 Ca -0.05 1.04 -0.21 0.00 -1.11 0.00 0.00 56.01 55.68 1hhg n LEU 54 Cb 0.51 -1.27 -0.09 0.00 0.53 0.00 0.00 43.42 43.10 1hhg n LEU 54 CO 0.45 -0.34 -0.19 -0.55 -1.11 0.00 0.00 177.39 175.65 1hhg s SER 55 N 3.10 1.94 0.15 1.96 0.15 -1.24 -5.06 113.70 114.70 1hhg s SER 55 Ca 0.92 -1.60 -0.03 0.00 0.70 0.00 0.00 55.95 55.95 1hhg s SER 55 Cb -0.86 0.41 -0.03 0.00 -1.71 0.00 0.00 66.02 63.82 1hhg s SER 55 CO 0.55 -0.90 0.12 0.72 1.20 0.00 0.00 173.24 174.93 1hhg s PHE 56 N -3.47 0.81 0.63 3.44 -0.12 -1.26 -2.05 117.98 115.96 1hhg s PHE 56 Ca 0.33 -1.16 0.05 0.00 -0.05 0.00 0.00 56.93 56.10 1hhg s PHE 56 Cb 0.04 -0.40 0.10 0.00 -0.63 0.00 0.00 43.02 42.13 1hhg s PHE 56 CO 0.18 -0.59 0.87 -1.12 -0.05 0.00 0.00 175.22 174.50 1hhg s SER 57 N -3.05 4.81 0.42 1.98 0.01 0.25 -4.93 113.70 113.19 1hhg s SER 57 Ca 0.25 -0.60 0.23 0.00 1.31 0.00 0.00 55.95 57.14 1hhg s SER 57 Cb 0.06 0.08 1.22 0.00 0.21 0.00 0.00 66.02 67.59 1hhg s SER 57 CO 0.03 -1.53 1.75 0.50 0.41 0.00 0.00 173.24 174.40 1hhg h LYS 58 N -0.10 0.28 -0.70 12.44 3.64 -2.03 0.18 116.57 130.27 1hhg h LYS 58 Ca -0.33 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.03 1hhg h LYS 58 Cb 1.28 -0.06 0.00 0.00 -0.41 0.00 0.00 32.23 33.04 1hhg h LYS 58 CO 0.41 0.19 0.00 -0.40 -2.27 0.00 0.00 179.45 177.38 1hhg n ASP 59 N -4.59 3.87 -0.27 4.20 5.75 -1.26 -4.89 116.55 119.36 1hhg n ASP 59 Ca 0.28 -2.53 -0.04 0.00 -0.01 0.00 0.00 54.79 52.49 1hhg n ASP 59 Cb 1.02 -0.58 -0.02 0.00 -1.03 0.00 0.00 41.12 40.51 1hhg n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1hhg n TRP 60 N 0.46 0.00 -2.32 2.11 7.02 0.62 -4.99 117.44 120.34 1hhg n TRP 60 Ca 0.18 0.00 -0.30 0.00 -1.02 0.00 0.00 57.50 56.36 1hhg n TRP 60 Cb 0.81 -2.13 -0.00 0.00 -2.42 0.00 0.00 31.31 27.56 1hhg n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1hhg s SER 61 N -2.14 6.33 0.17 -0.99 1.04 -1.26 -4.75 113.70 112.09 1hhg s SER 61 Ca 0.00 1.24 0.02 0.00 0.48 0.00 0.00 55.95 57.68 1hhg s SER 61 Cb 0.00 -2.38 -0.04 0.00 0.10 0.00 0.00 66.02 63.70 1hhg s SER 61 CO 0.00 -0.68 0.32 -0.36 0.98 0.00 0.00 173.24 173.51 1hhg s PHE 62 N -2.86 3.48 0.07 5.02 0.08 0.59 -0.59 117.98 123.78 1hhg s PHE 62 Ca 0.52 0.18 0.01 0.00 0.12 0.00 0.00 56.93 57.77 1hhg s PHE 62 Cb -0.11 -1.72 -0.04 0.00 -0.57 0.00 0.00 43.02 40.59 1hhg s PHE 62 CO 0.45 0.47 -0.06 1.52 -0.10 0.00 0.00 175.22 177.50 1hhg s TYR 63 N -1.79 0.70 -0.04 0.36 1.13 -0.87 -1.85 117.35 114.99 1hhg s TYR 63 Ca 0.36 -0.85 -0.20 0.00 -1.41 0.00 0.00 57.07 54.97 1hhg s TYR 63 Cb -0.11 -0.44 0.04 0.00 -1.10 0.00 0.00 41.96 40.35 1hhg s TYR 63 CO 0.29 -0.20 0.44 -0.51 -2.51 0.00 0.00 175.55 173.05 1hhg s LEU 64 N -2.62 0.33 -0.15 -3.49 1.43 0.34 -3.64 118.68 110.88 1hhg s LEU 64 Ca 0.04 0.37 -0.02 0.00 -1.03 0.00 0.00 54.13 53.50 1hhg s LEU 64 Cb 0.02 1.69 -0.02 0.00 0.03 0.00 0.00 46.19 47.91 1hhg s LEU 64 CO -0.05 -0.46 -0.09 -0.22 0.23 0.00 0.00 176.35 175.76 1hhg s LEU 65 N -1.11 2.91 0.12 1.79 2.96 -1.26 -1.17 118.68 122.91 1hhg s LEU 65 Ca -0.11 -0.28 0.05 0.00 -0.22 0.00 0.00 54.13 53.57 1hhg s LEU 65 Cb -0.03 -1.69 -0.04 0.00 0.50 0.00 0.00 46.19 44.93 1hhg s LEU 65 CO 0.06 0.14 0.02 -0.31 -1.32 0.00 0.00 176.35 174.93 1hhg s TYR 66 N 0.54 2.99 0.23 5.38 1.51 -0.45 -0.77 117.35 126.78 1hhg s TYR 66 Ca -0.06 -0.04 -0.20 0.00 -1.01 0.00 0.00 57.07 55.75 1hhg s TYR 66 Cb -0.15 -1.50 0.03 0.00 -0.11 0.00 0.00 41.96 40.23 1hhg s TYR 66 CO 0.03 0.50 0.63 1.52 -1.11 0.00 0.00 175.55 177.12 1hhg s TYR 67 N -1.46 -0.24 -0.18 2.71 1.13 -0.86 -0.65 117.35 117.80 1hhg s TYR 67 Ca 0.27 -0.13 -0.28 0.00 -1.41 0.00 0.00 57.07 55.52 1hhg s TYR 67 Cb -0.11 0.57 0.10 0.00 -1.10 0.00 0.00 41.96 41.43 1hhg s TYR 67 CO 0.19 -1.05 0.89 -0.08 -2.51 0.00 0.00 175.55 172.99 1hhg s THR 68 N -3.87 0.00 0.26 -3.49 -1.32 -1.11 -1.87 115.64 104.25 1hhg s THR 68 Ca 0.09 0.00 -0.30 0.00 -1.21 0.00 0.00 61.69 60.27 1hhg s THR 68 Cb -0.03 -1.00 -0.10 0.00 -1.51 0.00 0.00 72.50 69.86 1hhg s THR 68 CO -0.00 0.00 1.32 -1.61 -2.21 0.00 0.00 174.62 172.11 1hhg s GLU 69 N -0.61 4.37 0.04 7.08 2.02 -1.26 -0.21 118.70 130.13 1hhg s GLU 69 Ca -0.03 2.14 -0.20 0.00 0.02 0.00 0.00 54.97 56.91 1hhg s GLU 69 Cb -0.02 -3.13 0.04 0.00 0.10 0.00 0.00 34.13 31.12 1hhg s GLU 69 CO 0.02 -0.22 0.46 -0.59 0.02 0.00 0.00 175.26 174.94 1hhg s PHE 70 N -0.48 -0.34 -0.31 1.61 -0.71 0.50 -4.79 117.98 113.46 1hhg s PHE 70 Ca 0.53 0.36 -0.00 0.00 -1.04 0.00 0.00 56.93 56.78 1hhg s PHE 70 Cb -0.38 0.27 0.07 0.00 -1.21 0.00 0.00 43.02 41.76 1hhg s PHE 70 CO 0.45 -0.59 0.01 0.99 -1.34 0.00 0.00 175.22 174.74 1hhg s THR 71 N -2.34 2.74 0.47 -4.49 2.01 -1.26 0.27 115.64 113.06 1hhg s THR 71 Ca -0.06 -1.69 -0.23 0.00 0.31 0.00 0.00 61.69 60.02 1hhg s THR 71 Cb -0.01 -2.70 -0.07 0.00 0.01 0.00 0.00 72.50 69.73 1hhg s THR 71 CO -0.01 -0.25 1.24 -2.16 -0.69 0.00 0.00 174.62 172.74 1hhg s PRO 72 N 1.15 3.63 0.45 4.92 0.04 -1.25 -4.76 135.00 139.18 1hhg s PRO 72 Ca -0.02 1.96 0.03 0.00 0.04 0.00 0.00 61.00 63.02 1hhg s PRO 72 Cb -0.20 -2.43 -0.03 0.00 0.04 0.00 0.00 34.50 31.88 1hhg s PRO 72 CO -0.03 -0.71 0.03 0.99 0.04 0.00 0.00 177.00 177.32 1hhg s THR 73 N -1.43 1.23 0.00 1.26 2.01 -1.26 -0.02 115.64 117.42 1hhg s THR 73 Ca 0.65 -2.00 0.04 0.00 0.31 0.00 0.00 61.69 60.69 1hhg s THR 73 Cb -0.33 -2.43 -0.25 0.00 0.01 0.00 0.00 72.50 69.50 1hhg s THR 73 CO 0.41 0.00 0.84 1.05 -0.69 0.00 0.00 174.62 176.22 1hhg h GLU 74 N 1.59 0.11 0.12 4.92 4.11 -1.98 -3.38 114.58 120.07 1hhg h GLU 74 Ca -0.42 -0.19 -0.27 0.00 0.07 0.00 0.00 59.36 58.55 1hhg h GLU 74 Cb 1.29 0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.61 1hhg h GLU 74 CO 0.72 0.88 -1.25 0.87 0.07 0.00 0.00 179.01 180.30 1hhg h LYS 75 N 0.03 0.25 -6.44 1.06 1.79 -2.03 -3.46 116.57 107.77 1hhg h LYS 75 Ca -0.22 -0.43 -0.54 0.00 -2.18 0.00 0.00 60.65 57.27 1hhg h LYS 75 Cb 1.97 0.16 0.03 0.00 -1.58 0.00 0.00 32.23 32.81 1hhg h LYS 75 CO 0.12 1.20 1.14 -0.25 -1.08 0.00 0.00 179.45 180.58 1hhg n ASP 76 N -3.52 4.00 -4.79 0.86 8.00 -1.26 -5.01 116.55 114.83 1hhg n ASP 76 Ca -0.08 0.96 -0.36 0.00 0.71 0.00 0.00 54.79 56.02 1hhg n ASP 76 Cb 1.02 -1.52 -0.07 0.00 -0.02 0.00 0.00 41.12 40.53 1hhg n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1hhg s GLU 77 N 3.33 3.90 0.17 -1.24 2.02 -1.26 -4.72 118.70 120.90 1hhg s GLU 77 Ca 0.85 -0.15 0.07 0.00 0.02 0.00 0.00 54.97 55.76 1hhg s GLU 77 Cb -0.49 -3.33 -0.04 0.00 0.10 0.00 0.00 34.13 30.37 1hhg s GLU 77 CO 0.40 0.49 -0.14 0.71 0.02 0.00 0.00 175.26 176.75 1hhg s TYR 78 N -0.21 1.54 0.24 1.61 2.02 -1.26 -0.70 117.35 120.60 1hhg s TYR 78 Ca 0.12 -0.60 -0.21 0.00 -0.37 0.00 0.00 57.07 56.00 1hhg s TYR 78 Cb -0.12 -0.75 0.06 0.00 -0.40 0.00 0.00 41.96 40.75 1hhg s TYR 78 CO 0.01 0.24 0.91 0.00 -1.57 0.00 0.00 175.55 175.14 1hhg s ALA 79 N -2.79 -1.34 -0.09 3.71 0.00 -0.63 -0.54 121.76 120.08 1hhg s ALA 79 Ca 0.18 -0.32 0.03 0.00 0.00 0.00 0.00 51.96 51.85 1hhg s ALA 79 Cb -0.01 0.72 0.00 0.00 0.00 0.00 0.00 23.12 23.83 1hhg s ALA 79 CO 0.04 -1.04 -0.20 0.00 0.00 0.00 0.00 175.76 174.57 1hhg s ARG 81 N 0.48 3.54 0.09 0.00 3.52 0.62 -1.45 118.95 125.75 1hhg s ARG 81 Ca -0.17 -0.56 0.08 0.00 -0.13 0.00 0.00 55.73 54.96 1hhg s ARG 81 Cb -0.17 -3.04 -0.03 0.00 -1.56 0.00 0.00 34.95 30.14 1hhg s ARG 81 CO 0.07 -0.04 -0.21 0.08 -0.81 0.00 0.00 175.30 174.39 1hhg s VAL 82 N 1.11 1.70 -0.10 7.11 1.01 0.47 -0.58 120.40 131.13 1hhg s VAL 82 Ca 0.02 -1.45 -0.06 0.00 0.00 0.00 0.00 61.98 60.49 1hhg s VAL 82 Cb -0.14 -1.53 0.04 0.00 0.00 0.00 0.00 36.38 34.75 1hhg s VAL 82 CO 0.01 0.02 0.24 0.21 0.00 0.00 0.00 175.10 175.58 1hhg s ASN 83 N -1.70 -0.26 0.08 3.32 2.47 0.41 -0.69 114.94 118.57 1hhg s ASN 83 Ca 0.07 0.51 -0.14 0.00 0.42 0.00 0.00 52.86 53.72 1hhg s ASN 83 Cb -0.10 0.42 0.02 0.00 -1.45 0.00 0.00 41.25 40.15 1hhg s ASN 83 CO 0.04 -0.15 0.33 -2.28 -3.72 0.00 0.00 177.10 171.32 1hhg s HIS 84 N 1.02 -0.11 0.59 0.43 5.65 -1.26 -0.85 115.29 120.75 1hhg s HIS 84 Ca -0.07 -0.14 0.17 0.00 0.25 0.00 0.00 55.06 55.27 1hhg s HIS 84 Cb -0.08 0.14 0.91 0.00 -1.18 0.00 0.00 32.58 32.37 1hhg s HIS 84 CO -0.07 -0.59 1.49 -0.39 -0.65 0.00 0.00 174.74 174.54 1hhg h VAL 85 N 2.81 0.00 0.00 0.89 -1.51 -1.94 -0.05 116.25 116.44 1hhg h VAL 85 Ca -0.33 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.14 1hhg h VAL 85 Cb 1.22 0.37 0.00 0.00 -2.13 0.00 0.00 31.29 30.75 1hhg h VAL 85 CO 0.48 0.00 -0.42 0.35 -1.23 0.00 0.00 177.57 176.75 1hhg n THR 86 N -2.62 0.10 -4.00 7.19 -2.24 -1.26 -4.86 114.28 106.59 1hhg n THR 86 Ca -0.01 -0.07 -0.35 0.00 -2.27 0.00 0.00 64.05 61.35 1hhg n THR 86 Cb 0.60 -0.01 -0.10 0.00 -2.10 0.00 0.00 70.33 68.72 1hhg n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1hhg s LEU 87 N -3.34 3.78 0.37 3.22 1.43 -0.04 -4.93 118.68 119.17 1hhg s LEU 87 Ca 0.10 0.06 0.27 0.00 -1.03 0.00 0.00 54.13 53.54 1hhg s LEU 87 Cb 0.17 -1.96 1.17 0.00 0.03 0.00 0.00 46.19 45.60 1hhg s LEU 87 CO 0.67 0.16 1.82 0.77 0.23 0.00 0.00 176.35 180.00 1hhg h SER 88 N 6.81 0.00 -4.77 2.29 4.64 -1.89 -3.45 113.55 117.18 1hhg h SER 88 Ca -0.37 0.00 0.02 0.00 -0.47 0.00 0.00 61.79 60.98 1hhg h SER 88 Cb 1.17 0.00 -0.16 0.00 -0.31 0.00 0.00 62.40 63.10 1hhg h SER 88 CO 0.69 0.00 0.34 0.00 -0.87 0.00 0.00 176.83 176.99 1hhg s GLN 89 N -3.47 1.00 -0.07 4.77 -2.07 -1.26 -5.13 119.66 113.42 1hhg s GLN 89 Ca 0.03 -0.16 -0.33 0.00 -1.82 0.00 0.00 55.36 53.07 1hhg s GLN 89 Cb 0.09 0.46 -0.11 0.00 -1.09 0.00 0.00 33.01 32.36 1hhg s GLN 89 CO 0.43 -0.39 1.90 -2.30 -1.32 0.00 0.00 175.29 173.61 1hhg n PRO 90 N 0.12 2.31 -2.42 9.60 -0.02 -1.26 -4.94 135.00 138.38 1hhg n PRO 90 Ca -0.14 0.85 -0.43 0.00 -2.02 0.00 0.00 63.50 61.76 1hhg n PRO 90 Cb 0.61 -2.72 -0.02 0.00 -0.02 0.00 0.00 33.50 31.35 1hhg n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1hhg s LYS 91 N 4.18 4.29 -0.14 -0.52 2.47 0.13 -4.82 119.74 125.33 1hhg s LYS 91 Ca 0.92 1.69 -0.03 0.00 -1.56 0.00 0.00 55.97 56.99 1hhg s LYS 91 Cb -0.64 -3.67 -0.03 0.00 -1.46 0.00 0.00 37.83 32.03 1hhg s LYS 91 CO 0.50 -0.59 -0.05 0.42 0.16 0.00 0.00 175.35 175.79 1hhg s ILE 92 N 2.89 3.78 -0.12 5.43 1.01 -1.26 -0.39 121.20 132.53 1hhg s ILE 92 Ca 0.56 -0.41 0.01 0.00 0.00 0.00 0.00 60.65 60.82 1hhg s ILE 92 Cb -0.24 -2.63 0.02 0.00 0.01 0.00 0.00 42.46 39.62 1hhg s ILE 92 CO 0.19 0.51 -0.15 -0.69 0.00 0.00 0.00 174.94 174.79 1hhg s VAL 93 N 0.22 1.57 0.50 2.92 1.01 -0.53 -4.99 120.40 121.11 1hhg s VAL 93 Ca -0.03 -0.67 -0.12 0.00 0.00 0.00 0.00 61.98 61.16 1hhg s VAL 93 Cb -0.14 -1.45 -0.06 0.00 0.00 0.00 0.00 36.38 34.73 1hhg s VAL 93 CO 0.03 0.46 0.90 -0.54 0.00 0.00 0.00 175.10 175.95 1hhg s LYS 94 N 1.14 3.77 0.08 2.72 1.02 -1.26 -1.12 119.74 126.09 1hhg s LYS 94 Ca -0.03 0.66 -0.30 0.00 0.02 0.00 0.00 55.97 56.32 1hhg s LYS 94 Cb -0.14 -2.24 -0.05 0.00 -0.52 0.00 0.00 37.83 34.88 1hhg s LYS 94 CO -0.05 -0.25 0.96 -0.46 -0.92 0.00 0.00 175.35 174.63 1hhg s TRP 95 N -2.67 3.77 -0.14 3.18 -0.00 0.30 -4.85 118.94 118.53 1hhg s TRP 95 Ca 0.54 1.77 0.02 0.00 -0.00 0.00 0.00 56.10 58.43 1hhg s TRP 95 Cb -0.10 -3.06 0.01 0.00 -0.00 0.00 0.00 33.47 30.32 1hhg s TRP 95 CO 0.38 0.16 -0.21 0.34 -0.00 0.00 0.00 176.95 177.61 1hhg s ASP 96 N 0.25 3.04 0.37 5.86 -1.08 -1.26 -4.80 116.67 119.04 1hhg s ASP 96 Ca 0.48 -0.59 0.27 0.00 -0.52 0.00 0.00 52.55 52.19 1hhg s ASP 96 Cb -0.23 -1.41 1.09 0.00 -1.46 0.00 0.00 42.92 40.91 1hhg s ASP 96 CO 0.29 0.06 1.81 0.08 0.52 0.00 0.00 175.17 177.94 1hhg h ARG 97 N 7.40 0.00 -0.63 4.34 0.11 -1.95 -2.56 114.38 121.09 1hhg h ARG 97 Ca -0.34 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.74 1hhg h ARG 97 Cb 1.18 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.26 1hhg h ARG 97 CO 0.56 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.38 1hhg n ASP 98 N -2.58 3.99 0.00 0.08 8.00 -1.26 -4.80 116.55 119.98 1hhg n ASP 98 Ca 0.02 -2.35 0.00 0.00 0.71 0.00 0.00 54.79 53.17 1hhg n ASP 98 Cb 0.28 -0.52 0.00 0.00 -0.02 0.00 0.00 41.12 40.86 1hhg n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04