#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a9b s ILE 2 N 0.00 4.87 0.01 1.12 1.10 -1.26 -5.09 121.20 121.95 1a9b s ILE 2 Ca 0.00 -0.01 0.03 0.00 -0.51 0.00 0.00 60.65 60.16 1a9b s ILE 2 Cb 0.00 -3.18 -0.03 0.00 0.15 0.00 0.00 42.46 39.40 1a9b s ILE 2 CO 0.00 0.49 -0.05 -1.10 -2.11 0.00 0.00 174.94 172.17 1a9b s GLN 3 N 0.12 2.57 -0.03 3.50 -0.21 -1.26 -4.55 119.66 119.79 1a9b s GLN 3 Ca 0.05 -0.72 0.01 0.00 0.02 0.00 0.00 55.36 54.72 1a9b s GLN 3 Cb -0.12 -2.53 0.02 0.00 1.00 0.00 0.00 33.01 31.38 1a9b s GLN 3 CO 0.00 0.60 -0.03 1.03 -2.12 0.00 0.00 175.29 174.77 1a9b s ARG 4 N -1.54 0.59 0.11 2.91 0.52 -0.28 -4.94 118.95 116.33 1a9b s ARG 4 Ca 0.18 -0.05 -0.30 0.00 -0.52 0.00 0.00 55.73 55.04 1a9b s ARG 4 Cb -0.11 -0.66 -0.07 0.00 0.52 0.00 0.00 34.95 34.63 1a9b s ARG 4 CO 0.09 -0.08 1.22 -0.08 0.02 0.00 0.00 175.30 176.47 1a9b s THR 5 N 0.85 3.79 0.16 0.02 -1.32 -1.26 -1.83 115.64 116.04 1a9b s THR 5 Ca -0.10 1.36 -0.31 0.00 -1.21 0.00 0.00 61.69 61.42 1a9b s THR 5 Cb -0.13 -3.87 -0.09 0.00 -1.51 0.00 0.00 72.50 66.90 1a9b s THR 5 CO -0.00 0.15 1.47 -2.16 -2.21 0.00 0.00 174.62 171.86 1a9b s PRO 6 N 0.59 4.27 0.22 7.08 0.04 -1.26 -4.35 135.00 141.59 1a9b s PRO 6 Ca 0.57 2.23 -0.16 0.00 0.04 0.00 0.00 61.00 63.68 1a9b s PRO 6 Cb -0.31 -3.19 -0.08 0.00 0.04 0.00 0.00 34.50 30.96 1a9b s PRO 6 CO 0.32 -0.50 0.65 0.15 0.04 0.00 0.00 177.00 177.66 1a9b s LYS 7 N 0.86 4.05 0.05 4.56 1.02 0.78 -4.88 119.74 126.19 1a9b s LYS 7 Ca 0.66 0.63 0.04 0.00 0.02 0.00 0.00 55.97 57.32 1a9b s LYS 7 Cb -0.40 -2.78 -0.02 0.00 -0.52 0.00 0.00 37.83 34.10 1a9b s LYS 7 CO 0.33 0.36 -0.12 0.42 -0.92 0.00 0.00 175.35 175.42 1a9b s ILE 8 N -1.63 0.90 -0.19 2.17 1.01 -1.26 -1.08 121.20 121.12 1a9b s ILE 8 Ca 0.44 -1.12 -0.05 0.00 0.00 0.00 0.00 60.65 59.93 1a9b s ILE 8 Cb -0.14 -0.88 0.09 0.00 0.01 0.00 0.00 42.46 41.54 1a9b s ILE 8 CO 0.20 -0.20 0.34 -1.10 0.00 0.00 0.00 174.94 174.17 1a9b s GLN 9 N -1.48 0.26 -0.31 2.79 -0.21 -0.80 -4.98 119.66 114.93 1a9b s GLN 9 Ca -0.03 0.73 -0.08 0.00 0.02 0.00 0.00 55.36 56.00 1a9b s GLN 9 Cb -0.09 -0.14 0.01 0.00 1.00 0.00 0.00 33.01 33.78 1a9b s GLN 9 CO 0.01 -0.40 0.11 0.08 -2.12 0.00 0.00 175.29 172.97 1a9b s VAL 10 N 2.51 4.15 0.00 1.09 1.01 -1.26 -0.95 120.40 126.94 1a9b s VAL 10 Ca 0.04 -0.68 0.00 0.00 0.00 0.00 0.00 61.98 61.33 1a9b s VAL 10 Cb -0.13 -3.17 0.00 0.00 0.00 0.00 0.00 36.38 33.08 1a9b s VAL 10 CO -0.12 0.03 0.00 0.00 0.00 0.00 0.00 175.10 175.00 1a9b n TYR 11 N 4.90 -0.04 -4.17 5.22 4.11 0.49 -4.29 117.16 123.38 1a9b n TYR 11 Ca -0.14 0.00 -0.18 0.00 -0.00 0.00 0.00 57.90 57.58 1a9b n TYR 11 Cb 0.48 0.00 -0.12 0.00 -0.00 0.00 0.00 39.34 39.70 1a9b n TYR 11 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.86 175.32 1a9b s SER 12 N -0.27 1.68 0.12 9.48 1.04 -1.26 -0.01 113.70 124.47 1a9b s SER 12 Ca 0.00 -0.63 -0.23 0.00 0.48 0.00 0.00 55.95 55.57 1a9b s SER 12 Cb 0.00 -0.05 -0.06 0.00 0.10 0.00 0.00 66.02 66.01 1a9b s SER 12 CO 0.00 -0.09 1.68 -0.09 0.98 0.00 0.00 173.24 175.73 1a9b h ARG 13 N 4.23 -0.18 -6.63 4.02 2.43 -1.50 -3.44 114.38 113.32 1a9b h ARG 13 Ca -0.41 0.01 -0.66 0.00 -0.81 0.00 0.00 59.98 58.12 1a9b h ARG 13 Cb 1.19 0.04 -0.18 0.00 -0.42 0.00 0.00 29.97 30.60 1a9b h ARG 13 CO 0.41 -0.12 -0.82 -1.01 -1.51 0.00 0.00 179.97 176.93 1a9b s HIS 14 N -6.15 2.35 0.05 2.20 3.76 -1.26 -5.03 115.29 111.20 1a9b s HIS 14 Ca -0.14 -0.34 -0.37 0.00 -0.15 0.00 0.00 55.06 54.06 1a9b s HIS 14 Cb 0.09 -1.18 -0.16 0.00 1.11 0.00 0.00 32.58 32.44 1a9b s HIS 14 CO 0.67 0.48 1.44 -2.30 -0.85 0.00 0.00 174.74 174.18 1a9b n PRO 15 N 0.34 1.33 -1.72 8.40 -0.02 -1.26 -4.84 135.00 137.22 1a9b n PRO 15 Ca -0.13 0.48 -0.42 0.00 -2.02 0.00 0.00 63.50 61.41 1a9b n PRO 15 Cb 0.55 -2.16 -0.02 0.00 -0.02 0.00 0.00 33.50 31.86 1a9b n PRO 15 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1a9b n ALA 16 N 3.13 2.23 -3.60 3.55 0.00 -1.26 -5.01 120.51 119.54 1a9b n ALA 16 Ca 0.19 0.38 -0.22 0.00 0.00 0.00 0.00 53.44 53.80 1a9b n ALA 16 Cb 0.20 -2.42 -0.16 0.00 0.00 0.00 0.00 19.45 17.07 1a9b n ALA 16 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 1a9b s GLU 17 N -0.33 0.06 0.18 0.00 2.56 -1.26 -5.11 118.70 114.80 1a9b s GLU 17 Ca 0.66 0.16 -0.32 0.00 0.00 0.00 0.00 54.97 55.47 1a9b s GLU 17 Cb -0.53 -1.22 -0.16 0.00 2.00 0.00 0.00 34.13 34.22 1a9b s GLU 17 CO 0.47 -0.55 1.12 0.09 -0.56 0.00 0.00 175.26 175.83 1a9b n ASN 18 N 5.30 1.21 0.00 -1.70 3.02 -1.26 -1.90 115.26 119.92 1a9b n ASN 18 Ca -0.06 1.15 0.00 0.00 -0.03 0.00 0.00 54.58 55.64 1a9b n ASN 18 Cb 0.49 -1.21 0.00 0.00 -0.61 0.00 0.00 39.78 38.46 1a9b n ASN 18 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1a9b n GLY 19 N 1.91 1.68 3.46 7.41 0.00 -0.69 -4.96 105.19 114.00 1a9b n GLY 19 Ca 0.15 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.84 1a9b n GLY 19 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1a9b s LYS 20 N -0.12 2.92 0.20 1.61 -0.14 -0.80 -4.99 119.74 118.42 1a9b s LYS 20 Ca 0.00 -0.66 -0.33 0.00 -1.36 0.00 0.00 55.97 53.63 1a9b s LYS 20 Cb 0.00 -2.53 -0.13 0.00 -1.68 0.00 0.00 37.83 33.49 1a9b s LYS 20 CO 0.00 0.47 1.61 0.43 -0.76 0.00 0.00 175.35 177.10 1a9b n SER 21 N 2.79 3.44 -2.12 2.83 7.64 -1.26 -4.09 113.62 122.84 1a9b n SER 21 Ca -0.18 1.09 -0.10 0.00 1.01 0.00 0.00 58.87 60.69 1a9b n SER 21 Cb 0.52 -1.49 -0.04 0.00 -1.01 0.00 0.00 64.21 62.19 1a9b n SER 21 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 1a9b n ASN 22 N 3.35 -0.37 -4.06 6.43 2.85 0.12 -5.00 115.26 118.59 1a9b n ASN 22 Ca 0.15 -2.10 -0.29 0.00 -0.11 0.00 0.00 54.58 52.24 1a9b n ASN 22 Cb 0.32 0.85 -0.17 0.00 1.24 0.00 0.00 39.78 42.03 1a9b n ASN 22 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1a9b s PHE 23 N -2.71 1.99 -0.20 1.20 0.40 -1.26 -0.89 117.98 116.50 1a9b s PHE 23 Ca 0.20 -0.94 -0.22 0.00 -0.60 0.00 0.00 56.93 55.37 1a9b s PHE 23 Cb 0.01 -1.43 -0.02 0.00 0.51 0.00 0.00 43.02 42.09 1a9b s PHE 23 CO 0.14 -0.49 0.69 -1.17 0.70 0.00 0.00 175.22 175.10 1a9b s LEU 24 N 1.01 4.13 -0.10 -0.37 2.96 0.47 -1.10 118.68 125.68 1a9b s LEU 24 Ca -0.06 0.91 0.04 0.00 -0.22 0.00 0.00 54.13 54.80 1a9b s LEU 24 Cb -0.15 -2.99 0.00 0.00 0.50 0.00 0.00 46.19 43.55 1a9b s LEU 24 CO -0.02 -0.34 -0.24 0.20 -1.32 0.00 0.00 176.35 174.63 1a9b s ASN 25 N 1.24 3.08 -0.30 3.68 0.01 0.99 -2.06 114.94 121.58 1a9b s ASN 25 Ca 0.31 -0.56 0.03 0.00 -0.71 0.00 0.00 52.86 51.93 1a9b s ASN 25 Cb -0.16 -1.41 0.08 0.00 0.41 0.00 0.00 41.25 40.17 1a9b s ASN 25 CO 0.10 0.16 -0.03 0.00 -1.51 0.00 0.00 177.10 175.81 1a9b s TYR 27 N 1.01 3.22 -0.18 0.00 5.04 -0.13 -1.84 117.35 124.47 1a9b s TYR 27 Ca 0.00 -0.37 -0.06 0.00 -2.44 0.00 0.00 57.07 54.21 1a9b s TYR 27 Cb -0.20 -2.62 -0.03 0.00 0.35 0.00 0.00 41.96 39.46 1a9b s TYR 27 CO -0.06 -0.52 0.02 0.14 -1.34 0.00 0.00 175.55 173.79 1a9b s VAL 28 N 1.81 4.37 0.24 3.14 -7.23 -0.75 -1.91 120.40 120.07 1a9b s VAL 28 Ca 0.07 -0.18 -0.03 0.00 -1.81 0.00 0.00 61.98 60.03 1a9b s VAL 28 Cb -0.18 -2.96 -0.03 0.00 0.56 0.00 0.00 36.38 33.78 1a9b s VAL 28 CO 0.11 0.46 0.27 -0.94 -0.31 0.00 0.00 175.10 174.69 1a9b s SER 29 N 0.51 0.33 0.00 4.85 1.04 -0.24 -0.59 113.70 119.60 1a9b s SER 29 Ca 0.01 -1.32 0.00 0.00 0.48 0.00 0.00 55.95 55.12 1a9b s SER 29 Cb -0.13 0.48 0.00 0.00 0.10 0.00 0.00 66.02 66.47 1a9b s SER 29 CO 0.02 -0.99 0.00 0.61 0.98 0.00 0.00 173.24 173.85 1a9b n GLY 30 N -0.37 0.31 3.89 7.32 0.00 -0.06 -0.15 105.19 116.13 1a9b n GLY 30 Ca 0.02 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.74 1a9b n GLY 30 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1a9b s PHE 31 N -1.90 3.22 -0.29 1.61 -0.71 -1.15 -4.54 117.98 114.22 1a9b s PHE 31 Ca 0.00 0.97 -0.21 0.00 -1.04 0.00 0.00 56.93 56.65 1a9b s PHE 31 Cb 0.00 -3.18 0.17 0.00 -1.21 0.00 0.00 43.02 38.80 1a9b s PHE 31 CO 0.00 -1.35 1.23 -1.58 -1.34 0.00 0.00 175.22 172.18 1a9b s HIS 32 N -3.41 -0.24 0.90 3.49 2.46 -0.76 -1.39 115.29 116.34 1a9b s HIS 32 Ca 0.59 0.54 -0.15 0.00 0.47 0.00 0.00 55.06 56.51 1a9b s HIS 32 Cb -0.11 0.32 0.22 0.00 -0.13 0.00 0.00 32.58 32.88 1a9b s HIS 32 CO 0.51 -0.12 0.87 -0.35 -2.47 0.00 0.00 174.74 173.18 1a9b n PRO 33 N 2.48 -2.30 -0.11 2.88 -0.04 -1.26 -1.12 135.00 135.52 1a9b n PRO 33 Ca -0.14 -1.38 -0.06 0.00 -0.04 0.00 0.00 63.50 61.88 1a9b n PRO 33 Cb 0.57 -1.21 0.02 0.00 -0.04 0.00 0.00 33.50 32.84 1a9b n PRO 33 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1a9b h SER 34 N -2.12 0.19 -1.03 3.54 4.64 -1.99 -3.44 113.55 113.34 1a9b h SER 34 Ca -0.32 0.03 -0.80 0.00 -0.47 0.00 0.00 61.79 60.23 1a9b h SER 34 Cb 0.95 0.01 0.00 0.00 -0.31 0.00 0.00 62.40 63.04 1a9b h SER 34 CO 0.21 0.15 0.90 0.47 -0.87 0.00 0.00 176.83 177.69 1a9b n ASP 35 N -4.98 1.59 -3.56 4.97 8.00 -1.26 -4.93 116.55 116.37 1a9b n ASP 35 Ca 0.02 1.03 -0.16 0.00 0.71 0.00 0.00 54.79 56.38 1a9b n ASP 35 Cb 0.12 -0.99 -0.06 0.00 -0.02 0.00 0.00 41.12 40.17 1a9b n ASP 35 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 1a9b s ILE 36 N 3.91 0.00 -0.14 0.53 2.07 -1.26 -4.50 121.20 121.81 1a9b s ILE 36 Ca 1.05 0.00 0.01 0.00 -1.41 0.00 0.00 60.65 60.31 1a9b s ILE 36 Cb -1.32 -1.00 0.02 0.00 0.13 0.00 0.00 42.46 40.29 1a9b s ILE 36 CO 0.72 0.00 -0.18 -1.61 -1.91 0.00 0.00 174.94 171.96 1a9b s GLU 37 N -0.75 2.63 -0.08 3.50 2.02 -0.46 -5.01 118.70 120.55 1a9b s GLU 37 Ca -0.07 -0.70 0.04 0.00 0.02 0.00 0.00 54.97 54.26 1a9b s GLU 37 Cb -0.01 -2.24 -0.00 0.00 0.10 0.00 0.00 34.13 31.97 1a9b s GLU 37 CO 0.06 -0.12 -0.23 0.08 0.02 0.00 0.00 175.26 175.08 1a9b s VAL 38 N 1.12 1.93 0.05 2.63 1.01 -1.26 -0.75 120.40 125.13 1a9b s VAL 38 Ca -0.02 -0.96 0.07 0.00 0.00 0.00 0.00 61.98 61.07 1a9b s VAL 38 Cb -0.14 -1.66 -0.03 0.00 0.00 0.00 0.00 36.38 34.55 1a9b s VAL 38 CO -0.06 0.53 -0.19 -1.81 0.00 0.00 0.00 175.10 173.57 1a9b s ASP 39 N 0.23 2.31 -0.25 3.32 1.01 0.10 -4.98 116.67 118.41 1a9b s ASP 39 Ca -0.14 -0.54 -0.09 0.00 0.71 0.00 0.00 52.55 52.49 1a9b s ASP 39 Cb -0.16 -0.17 -0.04 0.00 1.01 0.00 0.00 42.92 43.56 1a9b s ASP 39 CO 0.07 0.11 0.11 -0.76 0.21 0.00 0.00 175.17 174.91 1a9b s LEU 40 N -1.32 3.71 -0.14 1.23 1.43 -1.26 -0.75 118.68 121.57 1a9b s LEU 40 Ca 0.06 -0.09 -0.08 0.00 -1.03 0.00 0.00 54.13 52.99 1a9b s LEU 40 Cb -0.09 -2.00 -0.04 0.00 0.03 0.00 0.00 46.19 44.09 1a9b s LEU 40 CO 0.02 -0.01 0.13 -0.76 0.23 0.00 0.00 176.35 175.96 1a9b s LEU 41 N 1.48 4.28 -0.35 1.79 1.43 0.12 -0.23 118.68 127.21 1a9b s LEU 41 Ca 0.06 0.38 0.00 0.00 -1.03 0.00 0.00 54.13 53.54 1a9b s LEU 41 Cb -0.15 -2.06 0.11 0.00 0.03 0.00 0.00 46.19 44.12 1a9b s LEU 41 CO 0.06 0.34 0.14 -0.75 0.23 0.00 0.00 176.35 176.37 1a9b s LYS 42 N -0.61 0.88 -0.83 1.70 2.36 0.53 -0.94 119.74 122.84 1a9b s LYS 42 Ca 0.13 -1.37 -0.01 0.00 -2.55 0.00 0.00 55.97 52.17 1a9b s LYS 42 Cb -0.12 -2.08 -0.01 0.00 -1.05 0.00 0.00 37.83 34.58 1a9b s LYS 42 CO 0.02 -1.05 0.70 0.09 1.55 0.00 0.00 175.35 176.66 1a9b n ASN 43 N 4.42 -2.46 0.00 1.43 3.02 0.70 -3.34 115.26 119.03 1a9b n ASN 43 Ca 0.02 -0.45 0.00 0.00 -0.03 0.00 0.00 54.58 54.12 1a9b n ASN 43 Cb 0.40 -3.77 0.00 0.00 -0.61 0.00 0.00 39.78 35.79 1a9b n ASN 43 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1a9b n GLY 44 N -1.12 1.26 3.77 7.41 0.00 -1.26 -4.95 105.19 110.30 1a9b n GLY 44 Ca -0.18 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.47 1a9b n GLY 44 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1a9b s GLU 45 N 0.00 3.61 0.01 1.61 8.01 -1.21 -4.95 118.70 125.77 1a9b s GLU 45 Ca 0.00 1.69 -0.27 0.00 0.01 0.00 0.00 54.97 56.40 1a9b s GLU 45 Cb 0.00 -2.24 -0.04 0.00 -4.31 0.00 0.00 34.13 27.54 1a9b s GLU 45 CO 0.00 -0.66 0.86 0.50 0.01 0.00 0.00 175.26 175.97 1a9b s ARG 46 N -2.94 4.53 0.05 1.61 3.52 -1.26 -0.35 118.95 124.11 1a9b s ARG 46 Ca 0.67 1.21 -0.30 0.00 -0.13 0.00 0.00 55.73 57.17 1a9b s ARG 46 Cb -0.26 -3.43 -0.05 0.00 -1.56 0.00 0.00 34.95 29.65 1a9b s ARG 46 CO 0.31 0.08 1.17 0.42 -0.81 0.00 0.00 175.30 176.47 1a9b s ILE 47 N 0.60 4.15 0.00 4.11 1.01 0.68 -4.90 121.20 126.86 1a9b s ILE 47 Ca 0.45 1.54 0.00 0.00 0.00 0.00 0.00 60.65 62.64 1a9b s ILE 47 Cb -0.20 -3.99 0.00 0.00 0.01 0.00 0.00 42.46 38.28 1a9b s ILE 47 CO 0.25 0.12 0.00 -0.62 0.00 0.00 0.00 174.94 174.68 1a9b n GLU 48 N 3.96 0.00 -1.79 2.79 -0.58 -1.26 -4.65 120.64 119.11 1a9b n GLU 48 Ca 0.09 0.00 -0.43 0.00 -0.42 0.00 0.00 57.16 56.40 1a9b n GLU 48 Cb 0.47 -0.16 -0.03 0.00 -0.57 0.00 0.00 31.44 31.15 1a9b n GLU 48 CO 0.00 0.00 0.00 0.15 -0.48 0.00 0.00 177.13 176.80 1a9b s LYS 49 N 0.00 3.15 0.00 3.49 1.02 -1.26 -4.95 119.74 121.19 1a9b s LYS 49 Ca 0.00 1.69 0.04 0.00 0.02 0.00 0.00 55.97 57.72 1a9b s LYS 49 Cb 0.00 -4.31 -0.01 0.00 -0.52 0.00 0.00 37.83 32.99 1a9b s LYS 49 CO 0.00 -2.07 -0.13 0.08 -0.92 0.00 0.00 175.35 172.30 1a9b s VAL 50 N 7.90 1.06 0.21 3.17 1.01 -1.26 -4.87 120.40 127.61 1a9b s VAL 50 Ca 0.90 -0.69 0.04 0.00 0.00 0.00 0.00 61.98 62.23 1a9b s VAL 50 Cb -0.27 -0.91 -0.03 0.00 0.00 0.00 0.00 36.38 35.17 1a9b s VAL 50 CO 0.34 0.21 0.33 -1.61 0.00 0.00 0.00 175.10 174.37 1a9b s GLU 51 N -0.55 3.44 -0.06 2.72 0.41 -0.27 -4.93 118.70 119.46 1a9b s GLU 51 Ca 0.04 -0.70 -0.04 0.00 -0.41 0.00 0.00 54.97 53.86 1a9b s GLU 51 Cb -0.06 -2.92 0.02 0.00 -1.78 0.00 0.00 34.13 29.40 1a9b s GLU 51 CO -0.00 0.46 0.15 -3.38 -0.49 0.00 0.00 175.26 172.00 1a9b s HIS 52 N -1.89 -0.17 1.08 1.61 -3.43 -1.26 -0.66 115.29 110.58 1a9b s HIS 52 Ca 0.34 0.43 -0.12 0.00 -0.80 0.00 0.00 55.06 54.91 1a9b s HIS 52 Cb -0.10 0.02 0.23 0.00 -1.43 0.00 0.00 32.58 31.31 1a9b s HIS 52 CO 0.29 -0.10 1.06 -1.54 -2.00 0.00 0.00 174.74 172.44 1a9b s SER 53 N 0.39 1.79 0.32 7.38 1.04 0.14 -4.94 113.70 119.83 1a9b s SER 53 Ca -0.03 1.45 -0.27 0.00 0.48 0.00 0.00 55.95 57.58 1a9b s SER 53 Cb -0.04 -2.16 -0.09 0.00 0.10 0.00 0.00 66.02 63.82 1a9b s SER 53 CO -0.02 -3.69 1.04 -1.81 0.98 0.00 0.00 173.24 169.75 1a9b s ASP 54 N -2.90 7.15 -0.12 7.02 1.01 -1.26 -4.62 116.67 122.95 1a9b s ASP 54 Ca 0.67 2.09 -0.29 0.00 0.71 0.00 0.00 52.55 55.73 1a9b s ASP 54 Cb -0.22 -2.60 -0.06 0.00 1.01 0.00 0.00 42.92 41.04 1a9b s ASP 54 CO 0.61 -0.21 1.98 -0.22 0.21 0.00 0.00 175.17 177.54 1a9b s LEU 55 N -1.89 3.93 0.37 1.23 2.96 -1.26 -4.83 118.68 119.18 1a9b s LEU 55 Ca 0.49 2.12 0.04 0.00 -0.22 0.00 0.00 54.13 56.56 1a9b s LEU 55 Cb -0.26 -3.52 -0.03 0.00 0.50 0.00 0.00 46.19 42.87 1a9b s LEU 55 CO 0.33 -1.45 0.13 -0.55 -1.32 0.00 0.00 176.35 173.49 1a9b s SER 56 N 5.87 2.39 -0.02 3.68 0.15 -1.21 -5.02 113.70 119.53 1a9b s SER 56 Ca 0.89 -1.60 -0.12 0.00 0.70 0.00 0.00 55.95 55.82 1a9b s SER 56 Cb -0.35 0.39 0.02 0.00 -1.71 0.00 0.00 66.02 64.37 1a9b s SER 56 CO 0.36 -0.87 0.25 0.72 1.20 0.00 0.00 173.24 174.90 1a9b s PHE 57 N -3.33 -0.13 0.80 3.44 -0.12 -1.26 -1.73 117.98 115.64 1a9b s PHE 57 Ca 0.29 0.22 -0.04 0.00 -0.05 0.00 0.00 56.93 57.36 1a9b s PHE 57 Cb 0.04 0.05 0.17 0.00 -0.63 0.00 0.00 43.02 42.65 1a9b s PHE 57 CO 0.16 -0.32 1.10 -1.54 -0.05 0.00 0.00 175.22 174.56 1a9b s SER 58 N -1.11 3.88 0.27 1.98 1.04 -0.62 -4.92 113.70 114.22 1a9b s SER 58 Ca -0.12 -0.38 -0.01 0.00 0.48 0.00 0.00 55.95 55.92 1a9b s SER 58 Cb -0.05 0.19 0.60 0.00 0.10 0.00 0.00 66.02 66.86 1a9b s SER 58 CO 0.03 -2.19 1.66 0.50 0.98 0.00 0.00 173.24 174.21 1a9b h LYS 59 N -0.85 0.22 -0.06 4.02 3.64 -2.03 0.16 116.57 121.67 1a9b h LYS 59 Ca -0.36 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.01 1a9b h LYS 59 Cb 1.25 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 33.02 1a9b h LYS 59 CO 0.35 0.15 0.00 -0.40 -2.27 0.00 0.00 179.45 177.28 1a9b n ASP 60 N -5.21 0.06 0.00 4.20 5.68 -1.26 -4.81 116.55 115.21 1a9b n ASP 60 Ca 0.18 -1.43 0.00 0.00 -0.50 0.00 0.00 54.79 53.05 1a9b n ASP 60 Cb 0.59 -0.03 0.00 0.00 -1.14 0.00 0.00 41.12 40.54 1a9b n ASP 60 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1a9b n TRP 61 N -0.44 0.00 -2.31 2.11 7.02 0.56 -5.00 117.44 119.37 1a9b n TRP 61 Ca 0.00 0.00 -0.41 0.00 -1.02 0.00 0.00 57.50 56.07 1a9b n TRP 61 Cb 0.02 -0.36 -0.03 0.00 -2.42 0.00 0.00 31.31 28.52 1a9b n TRP 61 CO 0.00 0.00 0.00 -1.12 -2.02 0.00 0.00 177.69 174.55 1a9b s SER 62 N -2.58 7.00 0.45 -0.99 0.01 -1.25 -4.73 113.70 111.61 1a9b s SER 62 Ca 0.00 2.26 -0.15 0.00 1.31 0.00 0.00 55.95 59.37 1a9b s SER 62 Cb 0.00 -2.60 -0.08 0.00 0.21 0.00 0.00 66.02 63.55 1a9b s SER 62 CO 0.00 -0.46 0.89 -0.36 0.41 0.00 0.00 173.24 173.73 1a9b s PHE 63 N 0.25 3.43 -0.14 2.43 0.08 -0.48 -1.59 117.98 121.96 1a9b s PHE 63 Ca 0.56 1.34 -0.15 0.00 0.12 0.00 0.00 56.93 58.81 1a9b s PHE 63 Cb -0.34 -2.68 0.04 0.00 -0.57 0.00 0.00 43.02 39.48 1a9b s PHE 63 CO 0.35 -0.21 0.41 1.52 -0.10 0.00 0.00 175.22 177.19 1a9b s TYR 64 N -2.42 -0.43 0.09 0.36 -0.85 -0.71 -0.88 117.35 112.52 1a9b s TYR 64 Ca 0.57 1.03 0.00 0.00 -0.52 0.00 0.00 57.07 58.15 1a9b s TYR 64 Cb -0.10 0.15 -0.04 0.00 0.38 0.00 0.00 41.96 42.35 1a9b s TYR 64 CO 0.27 -0.24 -0.02 -0.51 -1.52 0.00 0.00 175.55 173.53 1a9b s LEU 65 N 0.05 2.32 -0.17 -3.49 1.43 0.24 -3.35 118.68 115.71 1a9b s LEU 65 Ca -0.01 -1.06 -0.02 0.00 -1.03 0.00 0.00 54.13 52.00 1a9b s LEU 65 Cb -0.03 0.11 0.05 0.00 0.03 0.00 0.00 46.19 46.35 1a9b s LEU 65 CO 0.01 -0.58 0.01 -0.22 0.23 0.00 0.00 176.35 175.80 1a9b s LEU 66 N -3.01 1.23 -0.10 1.79 2.96 -1.26 -1.81 118.68 118.48 1a9b s LEU 66 Ca 0.14 -0.70 -0.04 0.00 -0.22 0.00 0.00 54.13 53.30 1a9b s LEU 66 Cb 0.07 -0.65 -0.04 0.00 0.50 0.00 0.00 46.19 46.07 1a9b s LEU 66 CO -0.05 -0.27 0.08 -0.31 -1.32 0.00 0.00 176.35 174.48 1a9b s TYR 67 N 1.82 3.39 0.06 5.38 1.51 -0.77 0.28 117.35 129.02 1a9b s TYR 67 Ca -0.00 0.37 -0.19 0.00 -1.01 0.00 0.00 57.07 56.24 1a9b s TYR 67 Cb -0.16 -1.86 0.04 0.00 -0.11 0.00 0.00 41.96 39.86 1a9b s TYR 67 CO -0.07 0.61 0.43 1.52 -1.11 0.00 0.00 175.55 176.93 1a9b s TYR 68 N -0.97 -0.29 0.03 2.71 1.13 0.17 -1.06 117.35 119.08 1a9b s TYR 68 Ca 0.15 0.21 -0.14 0.00 -1.41 0.00 0.00 57.07 55.88 1a9b s TYR 68 Cb -0.12 0.25 0.02 0.00 -1.10 0.00 0.00 41.96 41.01 1a9b s TYR 68 CO 0.04 -0.61 0.30 -0.08 -2.51 0.00 0.00 175.55 172.69 1a9b s THR 69 N -2.70 0.08 -0.02 -3.49 -1.32 -0.87 -1.12 115.64 106.20 1a9b s THR 69 Ca -0.04 -0.66 -0.28 0.00 -1.21 0.00 0.00 61.69 59.50 1a9b s THR 69 Cb -0.00 -0.89 -0.03 0.00 -1.51 0.00 0.00 72.50 70.07 1a9b s THR 69 CO -0.04 -0.36 0.91 -0.70 -2.21 0.00 0.00 174.62 172.22 1a9b s GLU 70 N -2.36 4.53 0.24 7.08 2.12 -1.26 -0.39 118.70 128.65 1a9b s GLU 70 Ca -0.06 1.29 0.01 0.00 0.36 0.00 0.00 54.97 56.56 1a9b s GLU 70 Cb -0.02 -3.46 -0.04 0.00 0.26 0.00 0.00 34.13 30.87 1a9b s GLU 70 CO -0.02 -0.02 0.13 -0.59 -0.54 0.00 0.00 175.26 174.21 1a9b s PHE 71 N 0.97 1.36 -0.20 5.30 -0.71 -0.06 -4.88 117.98 119.77 1a9b s PHE 71 Ca 0.48 -1.32 -0.01 0.00 -1.04 0.00 0.00 56.93 55.04 1a9b s PHE 71 Cb -0.20 -0.72 0.06 0.00 -1.21 0.00 0.00 43.02 40.95 1a9b s PHE 71 CO 0.26 -0.53 -0.00 0.99 -1.34 0.00 0.00 175.22 174.59 1a9b s THR 72 N -3.93 0.88 0.92 -4.49 2.01 -1.26 0.11 115.64 109.88 1a9b s THR 72 Ca 0.38 -0.72 -0.13 0.00 0.31 0.00 0.00 61.69 61.54 1a9b s THR 72 Cb 0.07 -1.26 0.05 0.00 0.01 0.00 0.00 72.50 71.37 1a9b s THR 72 CO 0.14 -0.11 0.57 -2.65 -0.69 0.00 0.00 174.62 171.88 1a9b n PRO 73 N 4.92 -0.24 -3.85 4.92 -0.02 -1.26 -4.76 135.00 134.72 1a9b n PRO 73 Ca -0.10 -0.02 -0.07 0.00 -2.02 0.00 0.00 63.50 61.29 1a9b n PRO 73 Cb 0.46 -1.96 -0.01 0.00 -0.02 0.00 0.00 33.50 31.97 1a9b n PRO 73 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1a9b s THR 74 N -2.37 0.00 -0.05 3.45 2.01 -1.26 -1.70 115.64 115.71 1a9b s THR 74 Ca 0.60 -0.97 -0.13 0.00 0.31 0.00 0.00 61.69 61.50 1a9b s THR 74 Cb -0.23 -2.11 -0.08 0.00 0.01 0.00 0.00 72.50 70.09 1a9b s THR 74 CO 0.64 0.00 0.52 -0.33 -0.69 0.00 0.00 174.62 174.76 1a9b h GLU 75 N 2.00 -0.35 -0.28 4.92 4.39 -2.00 -3.38 114.58 119.87 1a9b h GLU 75 Ca -0.21 0.02 -0.11 0.00 0.34 0.00 0.00 59.36 59.40 1a9b h GLU 75 Cb 1.25 0.08 -0.00 0.00 -0.10 0.00 0.00 28.75 29.97 1a9b h GLU 75 CO 0.25 -0.17 -0.27 1.57 -1.16 0.00 0.00 179.01 179.24 1a9b h LYS 76 N -1.07 0.68 -6.40 2.33 2.10 -2.02 -3.45 116.57 108.75 1a9b h LYS 76 Ca -0.04 -0.36 -0.53 0.00 -2.00 0.00 0.00 60.65 57.72 1a9b h LYS 76 Cb 0.35 0.01 0.03 0.00 -0.90 0.00 0.00 32.23 31.71 1a9b h LYS 76 CO 0.06 0.97 1.20 -0.25 -2.00 0.00 0.00 179.45 179.43 1a9b n ASP 77 N -4.29 4.13 -4.51 7.07 8.00 -1.26 -4.99 116.55 120.71 1a9b n ASP 77 Ca -0.04 0.93 -0.33 0.00 0.71 0.00 0.00 54.79 56.05 1a9b n ASP 77 Cb 0.46 -1.53 -0.12 0.00 -0.02 0.00 0.00 41.12 39.91 1a9b n ASP 77 CO 0.00 0.00 0.00 -1.83 -0.39 0.00 0.00 177.20 174.98 1a9b s GLU 78 N 3.99 3.08 0.10 -1.24 -1.05 -1.26 -4.57 118.70 117.75 1a9b s GLU 78 Ca 0.87 -0.59 0.09 0.00 -0.15 0.00 0.00 54.97 55.20 1a9b s GLU 78 Cb -0.45 -2.65 -0.04 0.00 -0.44 0.00 0.00 34.13 30.55 1a9b s GLU 78 CO 0.41 0.46 -0.23 0.71 0.95 0.00 0.00 175.26 177.56 1a9b s TYR 79 N -0.27 2.01 0.30 4.83 1.51 -1.26 -0.22 117.35 124.26 1a9b s TYR 79 Ca 0.03 -0.40 -0.06 0.00 -1.01 0.00 0.00 57.07 55.63 1a9b s TYR 79 Cb -0.13 -1.11 -0.00 0.00 -0.11 0.00 0.00 41.96 40.61 1a9b s TYR 79 CO 0.03 0.24 0.45 0.00 -1.11 0.00 0.00 175.55 175.16 1a9b s ALA 80 N -1.07 0.45 -0.09 3.71 0.00 -0.11 -1.25 121.76 123.40 1a9b s ALA 80 Ca 0.10 -1.32 0.01 0.00 0.00 0.00 0.00 51.96 50.75 1a9b s ALA 80 Cb -0.10 1.13 0.02 0.00 0.00 0.00 0.00 23.12 24.17 1a9b s ALA 80 CO 0.04 -0.80 -0.10 0.00 0.00 0.00 0.00 175.76 174.90 1a9b s ARG 82 N 1.15 3.94 -0.17 0.00 3.52 0.07 -0.92 118.95 126.53 1a9b s ARG 82 Ca -0.05 -0.33 -0.00 0.00 -0.13 0.00 0.00 55.73 55.21 1a9b s ARG 82 Cb -0.14 -3.50 0.04 0.00 -1.56 0.00 0.00 34.95 29.79 1a9b s ARG 82 CO -0.02 -0.03 -0.07 0.08 -0.81 0.00 0.00 175.30 174.45 1a9b s VAL 83 N 1.30 1.26 -0.06 7.11 1.01 0.12 0.02 120.40 131.15 1a9b s VAL 83 Ca 0.07 -0.73 0.03 0.00 0.00 0.00 0.00 61.98 61.34 1a9b s VAL 83 Cb -0.14 -1.40 -0.03 0.00 0.00 0.00 0.00 36.38 34.81 1a9b s VAL 83 CO 0.06 0.14 -0.13 0.21 0.00 0.00 0.00 175.10 175.38 1a9b s ASN 84 N 1.57 4.12 0.07 3.32 2.47 0.07 -1.04 114.94 125.52 1a9b s ASN 84 Ca 0.00 -0.18 -0.09 0.00 0.42 0.00 0.00 52.86 53.01 1a9b s ASN 84 Cb -0.15 -0.98 -0.00 0.00 -1.45 0.00 0.00 41.25 38.66 1a9b s ASN 84 CO -0.08 0.33 0.19 -2.28 -3.72 0.00 0.00 177.10 171.53 1a9b s HIS 85 N -0.62 0.13 0.25 0.43 5.65 -1.26 -1.36 115.29 118.52 1a9b s HIS 85 Ca 0.09 -0.51 -0.06 0.00 0.25 0.00 0.00 55.06 54.83 1a9b s HIS 85 Cb -0.11 -0.06 0.45 0.00 -1.18 0.00 0.00 32.58 31.68 1a9b s HIS 85 CO 0.01 -0.51 1.64 -0.24 -0.65 0.00 0.00 174.74 175.00 1a9b h VAL 86 N 2.96 0.37 0.00 0.89 3.04 -1.95 -0.65 116.25 120.91 1a9b h VAL 86 Ca -0.33 -0.05 0.00 0.00 -1.01 0.00 0.00 66.70 65.31 1a9b h VAL 86 Cb 1.20 0.23 0.00 0.00 -2.01 0.00 0.00 31.29 30.70 1a9b h VAL 86 CO 0.54 0.02 0.00 0.35 -1.01 0.00 0.00 177.57 177.48 1a9b n THR 87 N -5.31 0.00 -3.88 3.17 -2.24 -1.26 -4.57 114.28 100.20 1a9b n THR 87 Ca 0.14 0.00 -0.36 0.00 -2.27 0.00 0.00 64.05 61.56 1a9b n THR 87 Cb 0.48 -0.58 -0.14 0.00 -2.10 0.00 0.00 70.33 67.99 1a9b n THR 87 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1a9b s LEU 88 N -1.63 3.26 0.30 3.22 1.43 -0.25 -4.97 118.68 120.04 1a9b s LEU 88 Ca 0.14 -0.61 -0.00 0.00 -1.03 0.00 0.00 54.13 52.63 1a9b s LEU 88 Cb 0.06 -1.76 0.49 0.00 0.03 0.00 0.00 46.19 45.01 1a9b s LEU 88 CO 0.11 -0.10 1.92 0.77 0.23 0.00 0.00 176.35 179.28 1a9b h SER 89 N 8.12 0.93 -4.55 2.29 4.64 -1.85 -3.43 113.55 119.71 1a9b h SER 89 Ca -0.36 -0.00 -0.31 0.00 -0.47 0.00 0.00 61.79 60.65 1a9b h SER 89 Cb 1.14 -0.20 -0.19 0.00 -0.31 0.00 0.00 62.40 62.83 1a9b h SER 89 CO 0.59 0.62 -0.74 -1.10 -0.87 0.00 0.00 176.83 175.34 1a9b s GLN 90 N -5.93 0.73 0.41 4.77 -1.52 -1.26 -5.14 119.66 111.73 1a9b s GLN 90 Ca -0.12 -1.01 -0.26 0.00 -1.95 0.00 0.00 55.36 52.02 1a9b s GLN 90 Cb 0.19 -0.45 -0.09 0.00 -0.22 0.00 0.00 33.01 32.44 1a9b s GLN 90 CO 0.80 0.07 1.34 -1.25 -0.25 0.00 0.00 175.29 176.01 1a9b s PRO 91 N -2.34 3.95 0.15 2.91 0.04 -1.26 -4.93 135.00 133.51 1a9b s PRO 91 Ca -0.00 2.25 -0.16 0.00 0.04 0.00 0.00 61.00 63.13 1a9b s PRO 91 Cb -0.05 -2.78 -0.07 0.00 0.04 0.00 0.00 34.50 31.63 1a9b s PRO 91 CO -0.00 -0.54 0.59 0.15 0.04 0.00 0.00 177.00 177.24 1a9b s LYS 92 N -2.23 4.07 -0.18 4.56 1.02 -0.21 -4.89 119.74 121.88 1a9b s LYS 92 Ca 0.57 0.61 -0.02 0.00 0.02 0.00 0.00 55.97 57.14 1a9b s LYS 92 Cb -0.40 -2.98 0.06 0.00 -0.52 0.00 0.00 37.83 33.99 1a9b s LYS 92 CO 0.52 0.49 0.02 0.42 -0.92 0.00 0.00 175.35 175.88 1a9b s ILE 93 N -1.41 0.61 -0.19 2.17 1.01 -1.25 0.12 121.20 122.27 1a9b s ILE 93 Ca 0.37 -0.54 -0.07 0.00 0.00 0.00 0.00 60.65 60.41 1a9b s ILE 93 Cb -0.16 -1.05 -0.04 0.00 0.01 0.00 0.00 42.46 41.22 1a9b s ILE 93 CO 0.19 -0.13 0.05 -0.69 0.00 0.00 0.00 174.94 174.36 1a9b s VAL 94 N 1.83 4.61 0.24 2.92 1.01 -0.10 -4.88 120.40 126.02 1a9b s VAL 94 Ca -0.01 -0.10 -0.26 0.00 0.00 0.00 0.00 61.98 61.61 1a9b s VAL 94 Cb -0.17 -3.08 -0.09 0.00 0.00 0.00 0.00 36.38 33.05 1a9b s VAL 94 CO -0.08 0.45 0.87 -0.54 0.00 0.00 0.00 175.10 175.80 1a9b s LYS 95 N 0.54 4.64 -0.23 2.72 -0.14 -1.26 0.36 119.74 126.37 1a9b s LYS 95 Ca 0.02 1.28 -0.27 0.00 -1.36 0.00 0.00 55.97 55.64 1a9b s LYS 95 Cb -0.13 -3.10 0.00 0.00 -1.68 0.00 0.00 37.83 32.92 1a9b s LYS 95 CO 0.01 0.46 0.96 -0.46 -0.76 0.00 0.00 175.35 175.56 1a9b s TRP 96 N -1.33 3.34 -0.34 3.18 -0.00 -0.38 -4.83 118.94 118.57 1a9b s TRP 96 Ca 0.42 1.36 -0.08 0.00 -0.00 0.00 0.00 56.10 57.79 1a9b s TRP 96 Cb -0.22 -3.18 0.03 0.00 -0.00 0.00 0.00 33.47 30.09 1a9b s TRP 96 CO 0.27 -0.43 0.14 0.34 -0.00 0.00 0.00 176.95 177.27 1a9b s ASP 97 N 1.24 5.45 0.07 5.86 2.15 -1.26 -4.76 116.67 125.42 1a9b s ASP 97 Ca 0.41 -0.97 0.02 0.00 0.43 0.00 0.00 52.55 52.44 1a9b s ASP 97 Cb -0.15 -1.94 0.12 0.00 -0.30 0.00 0.00 42.92 40.65 1a9b s ASP 97 CO 0.07 -0.31 0.82 -2.11 -0.17 0.00 0.00 175.17 173.47 1a9b n ARG 98 N 4.90 0.02 -0.36 4.34 1.85 -1.26 -0.62 116.66 125.53 1a9b n ARG 98 Ca -0.13 0.30 0.07 0.00 -1.00 0.00 0.00 57.85 57.09 1a9b n ARG 98 Cb 0.46 -1.85 0.18 0.00 -1.05 0.00 0.00 32.46 30.20 1a9b n ARG 98 CO 0.00 0.00 0.00 -3.47 -0.01 0.00 0.00 177.63 174.15 1a9b n ASP 99 N -1.39 2.32 0.00 2.89 -0.08 -1.26 -4.61 116.55 114.42 1a9b n ASP 99 Ca -0.00 -3.42 0.00 0.00 -1.51 0.00 0.00 54.79 49.86 1a9b n ASP 99 Cb 0.30 -0.50 0.00 0.00 2.34 0.00 0.00 41.12 43.27 1a9b n ASP 99 CO 0.00 0.00 0.00 0.23 0.12 0.00 0.00 177.20 177.55