#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1of2 s ILE 1 N 0.00 4.49 0.20 1.12 1.01 -1.26 -5.02 121.20 121.74 1of2 s ILE 1 Ca 0.00 1.76 0.05 0.00 0.00 0.00 0.00 60.65 62.46 1of2 s ILE 1 Cb 0.00 -4.27 -0.04 0.00 0.01 0.00 0.00 42.46 38.17 1of2 s ILE 1 CO 0.00 -0.30 0.22 -1.10 0.00 0.00 0.00 174.94 173.75 1of2 s GLN 2 N 3.51 3.09 -0.06 2.79 -0.21 -1.26 -4.79 119.66 122.74 1of2 s GLN 2 Ca 0.48 -0.86 -0.01 0.00 0.02 0.00 0.00 55.36 54.99 1of2 s GLN 2 Cb -0.16 -2.72 0.03 0.00 1.00 0.00 0.00 33.01 31.17 1of2 s GLN 2 CO 0.13 0.46 0.00 1.03 -2.12 0.00 0.00 175.29 174.78 1of2 s ARG 3 N -3.49 0.50 0.31 2.91 0.52 0.35 -4.91 118.95 115.14 1of2 s ARG 3 Ca 0.33 0.10 -0.27 0.00 -0.52 0.00 0.00 55.73 55.37 1of2 s ARG 3 Cb -0.09 -0.80 -0.09 0.00 0.52 0.00 0.00 34.95 34.48 1of2 s ARG 3 CO 0.26 -0.24 1.00 -0.08 0.02 0.00 0.00 175.30 176.25 1of2 s THR 4 N 1.65 3.93 0.32 0.02 -1.32 -1.26 -1.44 115.64 117.54 1of2 s THR 4 Ca -0.00 1.71 -0.29 0.00 -1.21 0.00 0.00 61.69 61.90 1of2 s THR 4 Cb -0.13 -4.00 -0.10 0.00 -1.51 0.00 0.00 72.50 66.76 1of2 s THR 4 CO -0.03 0.24 1.25 -2.16 -2.21 0.00 0.00 174.62 171.70 1of2 s PRO 5 N -1.82 4.40 0.48 7.08 0.04 -1.26 -4.53 135.00 139.39 1of2 s PRO 5 Ca 0.48 2.09 -0.20 0.00 0.04 0.00 0.00 61.00 63.42 1of2 s PRO 5 Cb -0.24 -3.07 -0.09 0.00 0.04 0.00 0.00 34.50 31.14 1of2 s PRO 5 CO 0.30 -0.10 1.02 0.15 0.04 0.00 0.00 177.00 178.41 1of2 s LYS 6 N -1.74 3.87 -0.03 4.56 1.02 0.35 -4.90 119.74 122.86 1of2 s LYS 6 Ca 0.48 1.27 -0.01 0.00 0.02 0.00 0.00 55.97 57.73 1of2 s LYS 6 Cb -0.37 -2.11 0.03 0.00 -0.52 0.00 0.00 37.83 34.86 1of2 s LYS 6 CO 0.49 -0.36 0.05 0.42 -0.92 0.00 0.00 175.35 175.03 1of2 s ILE 7 N -2.10 -0.09 -0.01 2.17 1.01 -1.26 -1.79 121.20 119.12 1of2 s ILE 7 Ca 0.65 0.37 0.07 0.00 0.00 0.00 0.00 60.65 61.74 1of2 s ILE 7 Cb -0.14 -0.13 -0.02 0.00 0.01 0.00 0.00 42.46 42.18 1of2 s ILE 7 CO 0.20 0.15 -0.22 -1.10 0.00 0.00 0.00 174.94 173.98 1of2 s GLN 8 N 1.85 1.75 -0.07 2.79 -0.21 -0.69 -5.00 119.66 120.09 1of2 s GLN 8 Ca 0.01 -0.79 0.03 0.00 0.02 0.00 0.00 55.36 54.63 1of2 s GLN 8 Cb -0.12 -1.70 0.01 0.00 1.00 0.00 0.00 33.01 32.19 1of2 s GLN 8 CO -0.03 0.47 -0.14 0.54 -2.12 0.00 0.00 175.29 174.00 1of2 s VAL 9 N -0.52 1.27 0.20 1.09 0.11 -1.26 -0.32 120.40 120.97 1of2 s VAL 9 Ca 0.08 -0.57 -0.23 0.00 -2.93 0.00 0.00 61.98 58.33 1of2 s VAL 9 Cb -0.08 -1.14 0.06 0.00 -1.53 0.00 0.00 36.38 33.68 1of2 s VAL 9 CO -0.01 0.38 0.92 -0.72 -3.33 0.00 0.00 175.10 172.35 1of2 s TYR 10 N 0.54 -0.08 0.03 1.54 1.13 -0.59 -4.53 117.35 115.39 1of2 s TYR 10 Ca -0.14 -0.30 -0.00 0.00 -1.41 0.00 0.00 57.07 55.22 1of2 s TYR 10 Cb -0.15 0.68 -0.04 0.00 -1.10 0.00 0.00 41.96 41.35 1of2 s TYR 10 CO 0.04 -0.98 0.14 -1.54 -2.51 0.00 0.00 175.55 170.70 1of2 s SER 11 N -3.03 5.98 0.13 -0.18 1.04 -1.26 -0.72 113.70 115.65 1of2 s SER 11 Ca 0.14 0.19 -0.20 0.00 0.48 0.00 0.00 55.95 56.56 1of2 s SER 11 Cb -0.03 -1.77 -0.04 0.00 0.10 0.00 0.00 66.02 64.28 1of2 s SER 11 CO 0.04 0.22 1.74 -0.09 0.98 0.00 0.00 173.24 176.13 1of2 h ARG 12 N 3.57 0.13 -6.11 4.02 2.43 -1.73 -3.45 114.38 113.25 1of2 h ARG 12 Ca -0.47 -0.01 -0.58 0.00 -0.81 0.00 0.00 59.98 58.11 1of2 h ARG 12 Cb 1.17 -0.03 -0.10 0.00 -0.42 0.00 0.00 29.97 30.59 1of2 h ARG 12 CO 0.68 0.08 -0.64 -1.01 -1.51 0.00 0.00 179.97 177.58 1of2 s HIS 13 N -6.18 2.58 0.32 2.20 3.76 -1.26 -5.04 115.29 111.67 1of2 s HIS 13 Ca -0.13 -0.35 -0.28 0.00 -0.15 0.00 0.00 55.06 54.14 1of2 s HIS 13 Cb 0.09 -1.35 -0.13 0.00 1.11 0.00 0.00 32.58 32.31 1of2 s HIS 13 CO 0.69 0.54 1.26 -2.30 -0.85 0.00 0.00 174.74 174.08 1of2 n PRO 14 N -0.91 1.99 -2.40 8.40 -0.02 -1.26 -4.89 135.00 135.90 1of2 n PRO 14 Ca -0.05 0.70 -0.42 0.00 -2.02 0.00 0.00 63.50 61.71 1of2 n PRO 14 Cb 0.61 -2.25 -0.03 0.00 -0.02 0.00 0.00 33.50 31.81 1of2 n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1of2 s ALA 15 N -0.96 3.50 -0.12 3.55 0.00 -1.26 -5.02 121.76 121.46 1of2 s ALA 15 Ca 0.58 0.72 -0.01 0.00 0.00 0.00 0.00 51.96 53.24 1of2 s ALA 15 Cb -0.60 -3.52 0.03 0.00 0.00 0.00 0.00 23.12 19.03 1of2 s ALA 15 CO 0.60 -0.75 -0.04 -2.00 0.00 0.00 0.00 175.76 173.58 1of2 s GLU 16 N 2.09 1.13 0.20 0.00 2.12 -1.26 -5.11 118.70 117.87 1of2 s GLU 16 Ca 0.58 -0.19 -0.33 0.00 0.36 0.00 0.00 54.97 55.39 1of2 s GLU 16 Cb -0.27 -1.50 -0.14 0.00 0.26 0.00 0.00 34.13 32.48 1of2 s GLU 16 CO 0.24 -0.34 1.49 0.09 -0.54 0.00 0.00 175.26 176.20 1of2 n ASN 17 N 5.01 2.91 0.00 -1.70 3.02 -1.26 -0.91 115.26 122.32 1of2 n ASN 17 Ca -0.10 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.56 1of2 n ASN 17 Cb 0.49 -1.42 0.00 0.00 -0.61 0.00 0.00 39.78 38.24 1of2 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1of2 n GLY 18 N 2.79 2.25 3.62 7.41 0.00 -0.84 -5.02 105.19 115.41 1of2 n GLY 18 Ca 0.14 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.81 1of2 n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1of2 s LYS 19 N -0.34 3.98 0.34 1.61 2.20 -0.09 -4.98 119.74 122.46 1of2 s LYS 19 Ca 0.00 -0.33 -0.29 0.00 -0.36 0.00 0.00 55.97 55.00 1of2 s LYS 19 Cb 0.00 -3.36 -0.12 0.00 -1.51 0.00 0.00 37.83 32.84 1of2 s LYS 19 CO 0.00 0.13 1.46 0.45 -0.36 0.00 0.00 175.35 177.04 1of2 n SER 20 N 4.00 3.51 -1.14 1.43 2.88 -1.26 -4.21 113.62 118.82 1of2 n SER 20 Ca -0.16 1.20 -0.01 0.00 -1.33 0.00 0.00 58.87 58.57 1of2 n SER 20 Cb 0.52 -1.57 -0.00 0.00 -0.75 0.00 0.00 64.21 62.41 1of2 n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 1of2 n ASN 21 N 1.01 -0.10 -4.14 -3.46 2.85 0.20 -5.00 115.26 106.61 1of2 n ASN 21 Ca 0.04 -1.13 -0.27 0.00 -0.11 0.00 0.00 54.58 53.11 1of2 n ASN 21 Cb 0.37 0.19 -0.16 0.00 1.24 0.00 0.00 39.78 41.42 1of2 n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1of2 s PHE 22 N -5.09 1.83 -0.24 1.20 0.40 -1.26 -2.18 117.98 112.64 1of2 s PHE 22 Ca 0.02 -0.59 -0.19 0.00 -0.60 0.00 0.00 56.93 55.57 1of2 s PHE 22 Cb -0.00 -1.24 -0.03 0.00 0.51 0.00 0.00 43.02 42.26 1of2 s PHE 22 CO 0.01 -0.22 0.56 -1.17 0.70 0.00 0.00 175.22 175.10 1of2 s LEU 23 N 0.17 4.08 -0.08 -0.37 2.96 0.21 -1.72 118.68 123.92 1of2 s LEU 23 Ca -0.08 0.63 0.00 0.00 -0.22 0.00 0.00 54.13 54.47 1of2 s LEU 23 Cb -0.13 -2.75 -0.03 0.00 0.50 0.00 0.00 46.19 43.78 1of2 s LEU 23 CO 0.03 -0.29 -0.07 0.20 -1.32 0.00 0.00 176.35 174.90 1of2 s ASN 24 N 1.43 4.60 -0.24 3.68 0.01 0.10 -1.97 114.94 122.55 1of2 s ASN 24 Ca 0.24 -0.06 0.02 0.00 -0.71 0.00 0.00 52.86 52.35 1of2 s ASN 24 Cb -0.16 -1.26 0.06 0.00 0.41 0.00 0.00 41.25 40.30 1of2 s ASN 24 CO 0.09 0.33 -0.10 0.00 -1.51 0.00 0.00 177.10 175.91 1of2 s TYR 26 N 1.22 3.23 -0.17 0.00 5.04 0.56 -1.23 117.35 126.01 1of2 s TYR 26 Ca -0.07 -0.38 -0.05 0.00 -2.44 0.00 0.00 57.07 54.14 1of2 s TYR 26 Cb -0.19 -2.51 -0.03 0.00 0.35 0.00 0.00 41.96 39.58 1of2 s TYR 26 CO -0.06 -0.45 -0.01 0.14 -1.34 0.00 0.00 175.55 173.82 1of2 s VAL 27 N 1.70 4.08 0.14 3.14 -7.23 -0.57 -1.70 120.40 119.96 1of2 s VAL 27 Ca 0.06 -0.29 -0.10 0.00 -1.81 0.00 0.00 61.98 59.84 1of2 s VAL 27 Cb -0.18 -2.80 -0.00 0.00 0.56 0.00 0.00 36.38 33.95 1of2 s VAL 27 CO 0.10 0.48 0.28 -0.94 -0.31 0.00 0.00 175.10 174.71 1of2 s SER 28 N 0.44 0.03 -0.53 4.85 1.04 -0.74 -1.10 113.70 117.70 1of2 s SER 28 Ca -0.02 -0.75 0.00 0.00 0.48 0.00 0.00 55.95 55.66 1of2 s SER 28 Cb -0.14 0.42 0.00 0.00 0.10 0.00 0.00 66.02 66.40 1of2 s SER 28 CO 0.02 -0.85 0.00 0.61 0.98 0.00 0.00 173.24 174.00 1of2 n GLY 29 N -0.18 0.42 3.60 7.32 0.00 -0.37 -0.50 105.19 115.48 1of2 n GLY 29 Ca -0.10 -0.72 -0.26 0.00 0.00 0.00 0.00 46.02 44.93 1of2 n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1of2 s PHE 30 N -2.25 2.68 -0.23 1.61 -0.71 -1.19 -4.47 117.98 113.43 1of2 s PHE 30 Ca 0.00 -0.20 -0.18 0.00 -1.04 0.00 0.00 56.93 55.51 1of2 s PHE 30 Cb 0.00 -1.30 0.06 0.00 -1.21 0.00 0.00 43.02 40.57 1of2 s PHE 30 CO 0.00 0.52 0.59 -1.58 -1.34 0.00 0.00 175.22 173.41 1of2 s HIS 31 N -1.76 -0.74 0.47 3.49 2.46 -0.52 -1.56 115.29 117.13 1of2 s HIS 31 Ca 0.26 1.68 -0.08 0.00 0.47 0.00 0.00 55.06 57.39 1of2 s HIS 31 Cb -0.09 0.33 0.11 0.00 -0.13 0.00 0.00 32.58 32.80 1of2 s HIS 31 CO 0.16 -0.37 0.49 -0.35 -2.47 0.00 0.00 174.74 172.20 1of2 n PRO 32 N 3.35 -1.42 0.21 2.88 -0.04 -1.26 -0.50 135.00 138.23 1of2 n PRO 32 Ca -0.17 -0.77 0.11 0.00 -0.04 0.00 0.00 63.50 62.64 1of2 n PRO 32 Cb 0.56 -0.64 0.17 0.00 -0.04 0.00 0.00 33.50 33.56 1of2 n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1of2 h SER 33 N -1.37 0.00 -3.22 3.54 4.64 -1.99 -3.45 113.55 111.70 1of2 h SER 33 Ca -0.17 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.62 1of2 h SER 33 Cb 0.51 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 62.61 1of2 h SER 33 CO 0.12 0.06 0.62 -1.81 -0.87 0.00 0.00 176.83 174.94 1of2 s ASP 34 N -6.22 6.98 -0.02 4.97 1.01 -1.26 -4.98 116.67 117.15 1of2 s ASP 34 Ca 0.06 2.20 -0.29 0.00 0.71 0.00 0.00 52.55 55.23 1of2 s ASP 34 Cb 0.05 -2.59 0.08 0.00 1.01 0.00 0.00 42.92 41.47 1of2 s ASP 34 CO 0.67 -0.51 0.70 -0.51 0.21 0.00 0.00 175.17 175.73 1of2 s ILE 35 N 0.73 0.00 -0.08 0.77 2.07 -1.26 -4.63 121.20 118.80 1of2 s ILE 35 Ca 0.59 0.00 0.02 0.00 -1.41 0.00 0.00 60.65 59.85 1of2 s ILE 35 Cb -0.33 -1.00 0.01 0.00 0.13 0.00 0.00 42.46 41.27 1of2 s ILE 35 CO 0.32 0.00 -0.13 -0.70 -1.91 0.00 0.00 174.94 172.53 1of2 s GLU 36 N -1.69 1.81 -0.03 3.50 2.12 -0.60 -5.01 118.70 118.80 1of2 s GLU 36 Ca -0.08 -0.43 0.01 0.00 0.36 0.00 0.00 54.97 54.83 1of2 s GLU 36 Cb -0.00 -1.54 0.02 0.00 0.26 0.00 0.00 34.13 32.87 1of2 s GLU 36 CO 0.05 -0.02 -0.04 0.08 -0.54 0.00 0.00 175.26 174.79 1of2 s VAL 37 N 0.84 0.45 0.03 3.70 1.01 -1.26 -1.21 120.40 123.96 1of2 s VAL 37 Ca -0.11 -0.12 0.07 0.00 0.00 0.00 0.00 61.98 61.82 1of2 s VAL 37 Cb -0.15 -0.47 -0.02 0.00 0.00 0.00 0.00 36.38 35.74 1of2 s VAL 37 CO 0.02 0.19 -0.20 -1.81 0.00 0.00 0.00 175.10 173.30 1of2 s ASP 38 N 0.67 2.33 -0.07 3.32 1.01 -0.50 -4.99 116.67 118.44 1of2 s ASP 38 Ca -0.08 -0.48 -0.07 0.00 0.71 0.00 0.00 52.55 52.62 1of2 s ASP 38 Cb -0.12 -0.20 -0.04 0.00 1.01 0.00 0.00 42.92 43.57 1of2 s ASP 38 CO -0.00 0.16 0.20 -0.76 0.21 0.00 0.00 175.17 174.98 1of2 s LEU 39 N -1.05 4.40 -0.07 1.23 1.43 -1.26 -1.01 118.68 122.34 1of2 s LEU 39 Ca 0.07 0.54 0.06 0.00 -1.03 0.00 0.00 54.13 53.76 1of2 s LEU 39 Cb -0.08 -2.31 -0.01 0.00 0.03 0.00 0.00 46.19 43.82 1of2 s LEU 39 CO 0.01 0.35 -0.25 -0.76 0.23 0.00 0.00 176.35 175.94 1of2 s LEU 40 N -1.27 2.07 -0.24 1.79 1.43 0.13 -1.10 118.68 121.49 1of2 s LEU 40 Ca 0.20 -0.52 -0.01 0.00 -1.03 0.00 0.00 54.13 52.77 1of2 s LEU 40 Cb -0.13 -1.37 0.02 0.00 0.03 0.00 0.00 46.19 44.75 1of2 s LEU 40 CO 0.09 0.22 -0.08 -0.75 0.23 0.00 0.00 176.35 176.06 1of2 s LYS 41 N -0.05 2.89 -1.58 1.70 2.20 -0.33 -1.60 119.74 122.96 1of2 s LYS 41 Ca -0.07 -0.94 -0.16 0.00 -0.36 0.00 0.00 55.97 54.45 1of2 s LYS 41 Cb -0.15 -2.92 0.13 0.00 -1.51 0.00 0.00 37.83 33.38 1of2 s LYS 41 CO 0.05 -0.36 0.77 0.09 -0.36 0.00 0.00 175.35 175.54 1of2 n ASN 42 N 4.66 -3.71 0.00 1.43 3.02 0.70 -1.57 115.26 119.79 1of2 n ASN 42 Ca -0.17 -0.84 0.00 0.00 -0.03 0.00 0.00 54.58 53.54 1of2 n ASN 42 Cb 0.48 -3.02 0.00 0.00 -0.61 0.00 0.00 39.78 36.62 1of2 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1of2 n GLY 43 N -1.40 0.99 3.44 7.41 0.00 -1.26 -5.03 105.19 109.35 1of2 n GLY 43 Ca 0.06 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.75 1of2 n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1of2 s GLU 44 N -0.36 3.12 0.11 1.61 0.41 -0.61 -5.01 118.70 117.97 1of2 s GLU 44 Ca 0.00 -0.65 -0.32 0.00 -0.41 0.00 0.00 54.97 53.60 1of2 s GLU 44 Cb 0.00 -2.60 -0.11 0.00 -1.78 0.00 0.00 34.13 29.64 1of2 s GLU 44 CO 0.00 0.38 1.83 -2.13 -0.49 0.00 0.00 175.26 174.85 1of2 n ARG 45 N 3.04 2.69 -2.51 1.61 0.63 -1.26 -1.19 116.66 119.67 1of2 n ARG 45 Ca -0.18 0.98 -0.41 0.00 -0.92 0.00 0.00 57.85 57.32 1of2 n ARG 45 Cb 0.53 -2.86 -0.04 0.00 0.45 0.00 0.00 32.46 30.53 1of2 n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 1of2 s ILE 46 N 2.75 3.87 0.35 5.15 1.01 -0.26 -4.89 121.20 129.18 1of2 s ILE 46 Ca 0.83 1.61 -0.11 0.00 0.00 0.00 0.00 60.65 62.98 1of2 s ILE 46 Cb -0.51 -4.03 -0.07 0.00 0.01 0.00 0.00 42.46 37.86 1of2 s ILE 46 CO 0.39 0.28 0.71 -1.61 0.00 0.00 0.00 174.94 174.70 1of2 s GLU 47 N -0.35 3.82 -1.44 2.79 2.02 -1.26 -4.35 118.70 119.93 1of2 s GLU 47 Ca 0.49 0.44 -0.01 0.00 0.02 0.00 0.00 54.97 55.92 1of2 s GLU 47 Cb -0.29 -2.47 0.00 0.00 0.10 0.00 0.00 34.13 31.47 1of2 s GLU 47 CO 0.35 0.09 0.09 1.63 0.02 0.00 0.00 175.26 177.44 1of2 n LYS 48 N -0.86 -1.85 -1.88 1.61 5.02 -1.26 -4.97 118.16 113.97 1of2 n LYS 48 Ca 0.02 0.82 -0.41 0.00 -2.02 0.00 0.00 58.31 56.71 1of2 n LYS 48 Cb 0.54 -5.29 -0.02 0.00 -0.02 0.00 0.00 35.03 30.24 1of2 n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1of2 s VAL 49 N -2.90 2.34 0.30 -0.18 1.01 -1.26 -4.99 120.40 114.72 1of2 s VAL 49 Ca 0.04 0.28 0.03 0.00 0.00 0.00 0.00 61.98 62.34 1of2 s VAL 49 Cb -0.02 -3.18 -0.03 0.00 0.00 0.00 0.00 36.38 33.15 1of2 s VAL 49 CO 0.06 0.04 0.45 -1.61 0.00 0.00 0.00 175.10 174.04 1of2 s GLU 50 N -0.38 3.40 0.10 2.72 2.02 -0.63 -4.94 118.70 121.00 1of2 s GLU 50 Ca 0.62 -0.62 -0.08 0.00 0.02 0.00 0.00 54.97 54.90 1of2 s GLU 50 Cb -0.45 -2.79 -0.00 0.00 0.10 0.00 0.00 34.13 30.99 1of2 s GLU 50 CO 0.45 0.26 0.20 -3.38 0.02 0.00 0.00 175.26 172.81 1of2 s HIS 51 N -2.15 0.20 0.92 1.61 -3.43 -1.26 -1.32 115.29 109.86 1of2 s HIS 51 Ca 0.38 -0.62 -0.13 0.00 -0.80 0.00 0.00 55.06 53.88 1of2 s HIS 51 Cb -0.09 -0.07 0.15 0.00 -1.43 0.00 0.00 32.58 31.13 1of2 s HIS 51 CO 0.32 -0.56 1.17 -1.54 -2.00 0.00 0.00 174.74 172.13 1of2 s SER 52 N -2.88 3.46 0.09 7.38 1.04 -0.57 -5.00 113.70 117.21 1of2 s SER 52 Ca 0.07 0.80 -0.23 0.00 0.48 0.00 0.00 55.95 57.07 1of2 s SER 52 Cb 0.05 -1.26 -0.07 0.00 0.10 0.00 0.00 66.02 64.84 1of2 s SER 52 CO -0.09 -2.57 0.70 -1.81 0.98 0.00 0.00 173.24 170.45 1of2 s ASP 53 N -4.25 7.22 -0.22 7.02 1.01 -1.26 -4.79 116.67 121.39 1of2 s ASP 53 Ca 0.65 1.44 -0.39 0.00 0.71 0.00 0.00 52.55 54.97 1of2 s ASP 53 Cb -0.12 -2.44 -0.15 0.00 1.01 0.00 0.00 42.92 41.22 1of2 s ASP 53 CO 0.53 0.16 1.72 -0.11 0.21 0.00 0.00 175.17 177.68 1of2 n LEU 54 N 2.07 2.43 -4.35 1.23 7.94 -1.26 -4.93 117.00 120.12 1of2 n LEU 54 Ca -0.06 1.07 -0.22 0.00 -1.11 0.00 0.00 56.01 55.69 1of2 n LEU 54 Cb 0.50 -1.17 -0.08 0.00 0.53 0.00 0.00 43.42 43.20 1of2 n LEU 54 CO 0.45 -0.45 -0.12 -0.55 -1.11 0.00 0.00 177.39 175.61 1of2 s SER 55 N 3.29 2.05 0.10 1.96 0.15 -1.23 -5.05 113.70 114.97 1of2 s SER 55 Ca 0.96 -1.77 -0.06 0.00 0.70 0.00 0.00 55.95 55.79 1of2 s SER 55 Cb -1.02 0.58 -0.02 0.00 -1.71 0.00 0.00 66.02 63.85 1of2 s SER 55 CO 0.62 -1.05 0.15 0.72 1.20 0.00 0.00 173.24 174.88 1of2 s PHE 56 N -3.35 0.37 0.72 3.44 -0.12 -1.26 -1.79 117.98 115.98 1of2 s PHE 56 Ca 0.36 -0.80 -0.01 0.00 -0.05 0.00 0.00 56.93 56.43 1of2 s PHE 56 Cb 0.02 -0.18 0.13 0.00 -0.63 0.00 0.00 43.02 42.35 1of2 s PHE 56 CO 0.25 -0.54 0.99 -1.12 -0.05 0.00 0.00 175.22 174.75 1of2 s SER 57 N -2.92 4.36 0.34 1.98 0.01 -0.23 -4.93 113.70 112.30 1of2 s SER 57 Ca 0.10 -0.37 0.06 0.00 1.31 0.00 0.00 55.95 57.06 1of2 s SER 57 Cb 0.06 -0.02 0.72 0.00 0.21 0.00 0.00 66.02 66.98 1of2 s SER 57 CO -0.07 -1.85 1.89 0.50 0.41 0.00 0.00 173.24 174.11 1of2 h LYS 58 N -0.52 0.78 0.00 12.44 3.64 -2.03 0.01 116.57 130.90 1of2 h LYS 58 Ca -0.36 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 58.97 1of2 h LYS 58 Cb 1.27 -0.18 0.00 0.00 -0.41 0.00 0.00 32.23 32.91 1of2 h LYS 58 CO 0.40 0.52 0.00 -0.40 -2.27 0.00 0.00 179.45 177.70 1of2 n ASP 59 N -4.54 0.00 0.00 4.20 5.68 -1.26 -4.89 116.55 115.74 1of2 n ASP 59 Ca 0.16 -1.60 0.00 0.00 -0.50 0.00 0.00 54.79 52.85 1of2 n ASP 59 Cb 0.37 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.35 1of2 n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1of2 n TRP 60 N -0.69 0.00 -2.31 2.11 7.02 -0.01 -5.03 117.44 118.52 1of2 n TRP 60 Ca 0.09 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.20 1of2 n TRP 60 Cb 0.04 0.00 -0.02 0.00 -2.42 0.00 0.00 31.31 28.91 1of2 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1of2 s SER 61 N -3.50 6.44 0.40 -0.99 1.04 -1.26 -4.66 113.70 111.17 1of2 s SER 61 Ca 0.00 2.30 -0.10 0.00 0.48 0.00 0.00 55.95 58.63 1of2 s SER 61 Cb 0.00 -2.61 -0.06 0.00 0.10 0.00 0.00 66.02 63.45 1of2 s SER 61 CO 0.00 -0.73 0.76 -0.36 0.98 0.00 0.00 173.24 173.89 1of2 s PHE 62 N -1.48 3.47 0.02 5.02 0.08 -0.60 -1.07 117.98 123.42 1of2 s PHE 62 Ca 0.59 1.02 -0.02 0.00 0.12 0.00 0.00 56.93 58.64 1of2 s PHE 62 Cb -0.29 -2.42 -0.02 0.00 -0.57 0.00 0.00 43.02 39.72 1of2 s PHE 62 CO 0.36 -0.10 0.02 1.52 -0.10 0.00 0.00 175.22 176.92 1of2 s TYR 63 N -2.37 0.22 -0.05 0.36 -0.85 -0.74 -1.24 117.35 112.67 1of2 s TYR 63 Ca 0.51 -0.46 -0.10 0.00 -0.52 0.00 0.00 57.07 56.49 1of2 s TYR 63 Cb -0.10 -0.16 0.02 0.00 0.38 0.00 0.00 41.96 42.09 1of2 s TYR 63 CO 0.32 -0.24 0.24 -0.51 -1.52 0.00 0.00 175.55 173.84 1of2 s LEU 64 N -1.58 1.10 -0.19 -3.49 1.43 -0.25 -3.52 118.68 112.17 1of2 s LEU 64 Ca -0.13 0.21 -0.02 0.00 -1.03 0.00 0.00 54.13 53.16 1of2 s LEU 64 Cb -0.08 0.95 -0.00 0.00 0.03 0.00 0.00 46.19 47.09 1of2 s LEU 64 CO -0.01 -0.27 -0.10 -0.22 0.23 0.00 0.00 176.35 175.98 1of2 s LEU 65 N -0.68 2.70 -0.04 1.79 2.96 -1.26 -1.51 118.68 122.64 1of2 s LEU 65 Ca -0.08 -0.42 -0.02 0.00 -0.22 0.00 0.00 54.13 53.39 1of2 s LEU 65 Cb -0.04 -1.65 -0.04 0.00 0.50 0.00 0.00 46.19 44.96 1of2 s LEU 65 CO 0.02 0.04 0.07 -0.31 -1.32 0.00 0.00 176.35 174.84 1of2 s TYR 66 N 1.13 3.29 0.04 5.38 1.51 -0.36 -1.52 117.35 126.83 1of2 s TYR 66 Ca 0.01 0.24 -0.27 0.00 -1.01 0.00 0.00 57.07 56.04 1of2 s TYR 66 Cb -0.14 -1.77 0.07 0.00 -0.11 0.00 0.00 41.96 40.01 1of2 s TYR 66 CO -0.03 0.56 0.67 1.52 -1.11 0.00 0.00 175.55 177.16 1of2 s TYR 67 N -1.10 -0.58 0.01 2.71 1.13 -0.44 -0.19 117.35 118.90 1of2 s TYR 67 Ca 0.20 0.70 -0.28 0.00 -1.41 0.00 0.00 57.07 56.28 1of2 s TYR 67 Cb -0.12 0.49 0.07 0.00 -1.10 0.00 0.00 41.96 41.29 1of2 s TYR 67 CO 0.10 -0.70 0.63 -0.08 -2.51 0.00 0.00 175.55 172.99 1of2 s THR 68 N -2.44 0.00 0.40 -3.49 -1.32 -0.83 -1.60 115.64 106.37 1of2 s THR 68 Ca -0.04 -0.04 -0.26 0.00 -1.21 0.00 0.00 61.69 60.14 1of2 s THR 68 Cb -0.01 -0.99 -0.08 0.00 -1.51 0.00 0.00 72.50 69.91 1of2 s THR 68 CO -0.02 -0.02 1.25 -1.61 -2.21 0.00 0.00 174.62 172.01 1of2 s GLU 69 N -1.90 3.99 0.20 7.08 0.41 -1.26 -0.62 118.70 126.59 1of2 s GLU 69 Ca -0.08 2.03 -0.15 0.00 -0.41 0.00 0.00 54.97 56.35 1of2 s GLU 69 Cb -0.00 -2.72 0.02 0.00 -1.78 0.00 0.00 34.13 29.64 1of2 s GLU 69 CO 0.03 -0.43 0.48 -0.59 -0.49 0.00 0.00 175.26 174.27 1of2 s PHE 70 N -1.32 0.04 -0.30 1.61 -0.71 -0.93 -4.80 117.98 111.57 1of2 s PHE 70 Ca 0.57 -0.39 0.02 0.00 -1.04 0.00 0.00 56.93 56.09 1of2 s PHE 70 Cb -0.35 0.30 0.09 0.00 -1.21 0.00 0.00 43.02 41.85 1of2 s PHE 70 CO 0.45 -0.91 0.02 0.99 -1.34 0.00 0.00 175.22 174.43 1of2 s THR 71 N -3.91 1.77 0.45 -4.49 2.01 -1.26 -0.63 115.64 109.57 1of2 s THR 71 Ca 0.12 -1.78 -0.25 0.00 0.31 0.00 0.00 61.69 60.10 1of2 s THR 71 Cb -0.00 -2.19 -0.08 0.00 0.01 0.00 0.00 72.50 70.24 1of2 s THR 71 CO -0.00 -0.43 1.33 -2.16 -0.69 0.00 0.00 174.62 172.67 1of2 s PRO 72 N 1.21 3.69 0.27 4.92 0.04 -1.26 -4.84 135.00 139.03 1of2 s PRO 72 Ca 0.04 2.19 0.02 0.00 0.04 0.00 0.00 61.00 63.29 1of2 s PRO 72 Cb -0.19 -2.58 -0.05 0.00 0.04 0.00 0.00 34.50 31.72 1of2 s PRO 72 CO -0.11 -0.73 0.10 0.95 0.04 0.00 0.00 177.00 177.24 1of2 s THR 73 N -1.29 0.61 0.37 1.26 -4.23 -1.26 -1.98 115.64 109.12 1of2 s THR 73 Ca 0.62 -2.00 0.13 0.00 -1.18 0.00 0.00 61.69 59.26 1of2 s THR 73 Cb -0.39 -2.65 0.10 0.00 1.34 0.00 0.00 72.50 70.90 1of2 s THR 73 CO 0.49 0.00 1.83 -0.08 -0.54 0.00 0.00 174.62 176.32 1of2 h GLU 74 N 2.34 0.00 0.12 3.99 4.57 -1.98 -3.28 114.58 120.35 1of2 h GLU 74 Ca -0.38 0.00 -0.35 0.00 -1.18 0.00 0.00 59.36 57.44 1of2 h GLU 74 Cb 1.25 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 29.82 1of2 h GLU 74 CO 0.61 0.36 -1.92 1.57 -1.18 0.00 0.00 179.01 178.45 1of2 h LYS 75 N 0.00 0.25 -6.68 1.92 2.10 -2.01 -3.48 116.57 108.67 1of2 h LYS 75 Ca -0.00 -0.43 -0.52 0.00 -2.00 0.00 0.00 60.65 57.69 1of2 h LYS 75 Cb 0.65 0.16 0.06 0.00 -0.90 0.00 0.00 32.23 32.20 1of2 h LYS 75 CO 0.05 1.21 0.90 -0.51 -2.00 0.00 0.00 179.45 179.10 1of2 s ASP 76 N -7.05 6.49 -0.14 7.07 1.01 -1.24 -4.99 116.67 117.83 1of2 s ASP 76 Ca -0.23 2.77 -0.06 0.00 0.71 0.00 0.00 52.55 55.74 1of2 s ASP 76 Cb 0.06 -2.61 -0.04 0.00 1.01 0.00 0.00 42.92 41.35 1of2 s ASP 76 CO 0.76 -0.87 0.07 -1.61 0.21 0.00 0.00 175.17 173.73 1of2 s GLU 77 N 0.60 3.56 0.15 8.23 2.02 -1.26 -4.70 118.70 127.31 1of2 s GLU 77 Ca 0.69 -0.31 0.09 0.00 0.02 0.00 0.00 54.97 55.46 1of2 s GLU 77 Cb -0.46 -3.09 -0.04 0.00 0.10 0.00 0.00 34.13 30.64 1of2 s GLU 77 CO 0.37 0.53 -0.20 0.71 0.02 0.00 0.00 175.26 176.68 1of2 s TYR 78 N -0.35 1.90 0.26 1.61 2.02 -1.26 -0.22 117.35 121.32 1of2 s TYR 78 Ca 0.09 -0.43 -0.21 0.00 -0.37 0.00 0.00 57.07 56.14 1of2 s TYR 78 Cb -0.12 -0.98 0.03 0.00 -0.40 0.00 0.00 41.96 40.48 1of2 s TYR 78 CO 0.02 0.31 0.73 0.00 -1.57 0.00 0.00 175.55 175.03 1of2 s ALA 79 N -1.64 -1.27 -0.10 3.71 0.00 -0.63 -0.60 121.76 121.23 1of2 s ALA 79 Ca 0.13 -0.23 0.02 0.00 0.00 0.00 0.00 51.96 51.88 1of2 s ALA 79 Cb -0.08 0.84 0.01 0.00 0.00 0.00 0.00 23.12 23.90 1of2 s ALA 79 CO 0.06 -1.02 -0.15 0.00 0.00 0.00 0.00 175.76 174.65 1of2 s ARG 81 N 0.88 3.72 -0.06 0.00 3.52 -0.18 -1.37 118.95 125.45 1of2 s ARG 81 Ca -0.09 -0.47 0.05 0.00 -0.13 0.00 0.00 55.73 55.09 1of2 s ARG 81 Cb -0.15 -3.14 -0.01 0.00 -1.56 0.00 0.00 34.95 30.09 1of2 s ARG 81 CO 0.00 0.06 -0.22 0.08 -0.81 0.00 0.00 175.30 174.41 1of2 s VAL 82 N 0.90 1.84 0.01 7.11 1.01 0.13 -1.41 120.40 129.99 1of2 s VAL 82 Ca 0.02 -0.93 0.05 0.00 0.00 0.00 0.00 61.98 61.12 1of2 s VAL 82 Cb -0.14 -1.58 -0.02 0.00 0.00 0.00 0.00 36.38 34.65 1of2 s VAL 82 CO 0.02 0.52 -0.16 0.21 0.00 0.00 0.00 175.10 175.68 1of2 s ASN 83 N 0.04 1.93 -0.01 3.32 2.47 -0.35 -0.67 114.94 121.67 1of2 s ASN 83 Ca -0.08 -0.36 -0.29 0.00 0.42 0.00 0.00 52.86 52.55 1of2 s ASN 83 Cb -0.14 -0.19 0.07 0.00 -1.45 0.00 0.00 41.25 39.54 1of2 s ASN 83 CO 0.04 0.16 0.65 -2.28 -3.72 0.00 0.00 177.10 171.95 1of2 s HIS 84 N -0.55 -0.61 0.56 0.43 5.65 -1.26 -1.56 115.29 117.94 1of2 s HIS 84 Ca 0.05 0.93 0.28 0.00 0.25 0.00 0.00 55.06 56.57 1of2 s HIS 84 Cb -0.07 0.42 1.46 0.00 -1.18 0.00 0.00 32.58 33.22 1of2 s HIS 84 CO 0.00 -0.65 1.95 -0.24 -0.65 0.00 0.00 174.74 175.16 1of2 h VAL 85 N 2.84 0.55 0.00 0.89 3.04 -1.95 0.44 116.25 122.06 1of2 h VAL 85 Ca -0.29 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.40 1of2 h VAL 85 Cb 1.17 0.67 0.00 0.00 -2.01 0.00 0.00 31.29 31.12 1of2 h VAL 85 CO 0.39 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.30 1of2 n THR 86 N -4.09 0.51 -3.87 3.17 -2.24 -1.26 -4.77 114.28 101.72 1of2 n THR 86 Ca 0.10 -0.02 -0.36 0.00 -2.27 0.00 0.00 64.05 61.50 1of2 n THR 86 Cb 0.68 -0.72 -0.07 0.00 -2.10 0.00 0.00 70.33 68.11 1of2 n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1of2 s LEU 87 N -3.80 4.22 0.28 3.22 1.43 0.14 -4.99 118.68 119.18 1of2 s LEU 87 Ca 0.10 0.33 0.18 0.00 -1.03 0.00 0.00 54.13 53.71 1of2 s LEU 87 Cb 0.13 -2.05 0.10 0.00 0.03 0.00 0.00 46.19 44.40 1of2 s LEU 87 CO 0.49 0.30 1.35 0.77 0.23 0.00 0.00 176.35 179.49 1of2 h SER 88 N 5.75 0.00 -5.13 2.29 4.64 -1.86 -3.44 113.55 115.80 1of2 h SER 88 Ca -0.48 0.00 -0.10 0.00 -0.47 0.00 0.00 61.79 60.74 1of2 h SER 88 Cb 1.19 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.13 1of2 h SER 88 CO 0.65 0.33 -0.43 0.00 -0.87 0.00 0.00 176.83 176.52 1of2 s GLN 89 N -3.06 0.74 0.25 4.77 -2.07 -1.26 -5.14 119.66 113.89 1of2 s GLN 89 Ca 0.03 -0.86 -0.31 0.00 -1.82 0.00 0.00 55.36 52.40 1of2 s GLN 89 Cb 0.07 0.30 -0.13 0.00 -1.09 0.00 0.00 33.01 32.16 1of2 s GLN 89 CO 0.74 -0.22 1.36 -2.30 -1.32 0.00 0.00 175.29 173.56 1of2 n PRO 90 N 0.28 1.96 -3.48 9.60 -0.02 -1.26 -4.95 135.00 137.13 1of2 n PRO 90 Ca -0.17 0.70 -0.37 0.00 -2.02 0.00 0.00 63.50 61.64 1of2 n PRO 90 Cb 0.61 -2.33 -0.08 0.00 -0.02 0.00 0.00 33.50 31.69 1of2 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1of2 s LYS 91 N -0.62 4.19 -0.21 -0.52 2.20 0.15 -4.90 119.74 120.04 1of2 s LYS 91 Ca 0.67 0.10 -0.06 0.00 -0.36 0.00 0.00 55.97 56.31 1of2 s LYS 91 Cb -0.65 -3.50 -0.03 0.00 -1.51 0.00 0.00 37.83 32.14 1of2 s LYS 91 CO 0.52 0.07 0.03 0.42 -0.36 0.00 0.00 175.35 176.03 1of2 s ILE 92 N 0.98 4.24 -0.20 5.43 1.01 -1.26 -0.69 121.20 130.72 1of2 s ILE 92 Ca 0.16 -0.21 -0.01 0.00 0.00 0.00 0.00 60.65 60.59 1of2 s ILE 92 Cb -0.14 -2.93 0.01 0.00 0.01 0.00 0.00 42.46 39.41 1of2 s ILE 92 CO 0.06 0.42 -0.13 -0.69 0.00 0.00 0.00 174.94 174.60 1of2 s VAL 93 N 0.96 2.70 0.29 2.92 1.01 -0.47 -4.97 120.40 122.84 1of2 s VAL 93 Ca 0.03 -0.72 -0.29 0.00 0.00 0.00 0.00 61.98 60.99 1of2 s VAL 93 Cb -0.14 -2.19 -0.10 0.00 0.00 0.00 0.00 36.38 33.96 1of2 s VAL 93 CO 0.02 0.49 1.16 -0.54 0.00 0.00 0.00 175.10 176.23 1of2 s LYS 94 N 1.33 4.56 0.10 2.72 1.02 -1.26 -1.12 119.74 127.09 1of2 s LYS 94 Ca 0.05 1.92 -0.31 0.00 0.02 0.00 0.00 55.97 57.64 1of2 s LYS 94 Cb -0.14 -3.16 -0.08 0.00 -0.52 0.00 0.00 37.83 33.93 1of2 s LYS 94 CO -0.08 0.09 1.48 -0.46 -0.92 0.00 0.00 175.35 175.46 1of2 s TRP 95 N -1.08 2.98 -0.16 3.18 -0.00 0.23 -4.91 118.94 119.18 1of2 s TRP 95 Ca 0.46 0.73 -0.01 0.00 -0.00 0.00 0.00 56.10 57.29 1of2 s TRP 95 Cb -0.34 -3.79 0.04 0.00 -0.00 0.00 0.00 33.47 29.38 1of2 s TRP 95 CO 0.44 -2.92 -0.04 0.34 -0.00 0.00 0.00 176.95 174.77 1of2 s ASP 96 N 1.50 2.76 0.06 5.86 -1.08 -1.26 -4.74 116.67 119.77 1of2 s ASP 96 Ca 0.67 -0.65 0.12 0.00 -0.52 0.00 0.00 52.55 52.18 1of2 s ASP 96 Cb -0.38 -0.85 0.53 0.00 -1.46 0.00 0.00 42.92 40.77 1of2 s ASP 96 CO 0.30 -0.20 1.38 -2.11 0.52 0.00 0.00 175.17 175.06 1of2 n ARG 97 N 4.91 0.04 -0.39 4.34 1.85 -1.26 -1.57 116.66 124.57 1of2 n ARG 97 Ca -0.11 0.37 0.08 0.00 -1.00 0.00 0.00 57.85 57.18 1of2 n ARG 97 Cb 0.48 -1.58 0.26 0.00 -1.05 0.00 0.00 32.46 30.56 1of2 n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1of2 n ASP 98 N -1.65 3.39 0.00 2.89 8.00 -1.26 -4.84 116.55 123.08 1of2 n ASP 98 Ca 0.02 -2.21 0.00 0.00 0.71 0.00 0.00 54.79 53.31 1of2 n ASP 98 Cb 0.12 -0.45 0.00 0.00 -0.02 0.00 0.00 41.12 40.77 1of2 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04