#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3huj n GLN 2 N 0.00 0.00 -4.45 9.51 1.13 -0.99 -4.98 117.38 117.59 3huj n GLN 2 Ca 0.00 0.00 -0.23 0.00 -1.94 0.00 0.00 57.00 54.83 3huj n GLN 2 Cb 0.00 -0.14 -0.16 0.00 0.11 0.00 0.00 30.24 30.05 3huj n GLN 2 CO 0.00 0.00 0.00 1.03 -1.44 0.00 0.00 177.06 176.65 3huj s ARG 3 N -1.98 1.36 0.15 -1.09 0.52 -0.65 -4.96 118.95 112.29 3huj s ARG 3 Ca 0.00 -0.32 -0.27 0.00 -0.52 0.00 0.00 55.73 54.62 3huj s ARG 3 Cb 0.00 -1.18 -0.07 0.00 0.52 0.00 0.00 34.95 34.22 3huj s ARG 3 CO 0.00 0.02 0.83 -0.08 0.02 0.00 0.00 175.30 176.08 3huj s THR 4 N 0.64 4.41 0.31 0.02 -1.32 -1.26 -2.11 115.64 116.33 3huj s THR 4 Ca -0.12 1.80 -0.29 0.00 -1.21 0.00 0.00 61.69 61.87 3huj s THR 4 Cb -0.14 -4.19 -0.11 0.00 -1.51 0.00 0.00 72.50 66.55 3huj s THR 4 CO 0.02 0.46 1.49 -2.16 -2.21 0.00 0.00 174.62 172.23 3huj s PRO 5 N -0.78 4.18 -0.19 7.08 0.04 -1.26 -4.29 135.00 139.78 3huj s PRO 5 Ca 0.39 2.47 -0.08 0.00 0.04 0.00 0.00 61.00 63.82 3huj s PRO 5 Cb -0.23 -3.03 -0.04 0.00 0.04 0.00 0.00 34.50 31.24 3huj s PRO 5 CO 0.27 -0.50 0.07 0.21 0.04 0.00 0.00 177.00 177.09 3huj s LYS 6 N -1.12 3.96 -0.09 4.56 2.36 0.13 -4.92 119.74 124.62 3huj s LYS 6 Ca 0.57 -0.35 0.04 0.00 -2.55 0.00 0.00 55.97 53.69 3huj s LYS 6 Cb -0.45 -3.26 -0.00 0.00 -1.05 0.00 0.00 37.83 33.07 3huj s LYS 6 CO 0.52 0.21 -0.23 0.42 1.55 0.00 0.00 175.35 177.82 3huj s ILE 7 N 0.55 2.13 -0.05 5.43 1.01 -1.26 -0.89 121.20 128.13 3huj s ILE 7 Ca 0.04 -1.01 -0.00 0.00 0.00 0.00 0.00 60.65 59.68 3huj s ILE 7 Cb -0.13 -1.81 0.03 0.00 0.01 0.00 0.00 42.46 40.56 3huj s ILE 7 CO 0.01 0.56 -0.01 -1.10 0.00 0.00 0.00 174.94 174.40 3huj s GLN 8 N 0.21 0.49 -0.13 2.79 -0.21 -0.80 -4.99 119.66 117.00 3huj s GLN 8 Ca -0.14 0.06 0.03 0.00 0.02 0.00 0.00 55.36 55.33 3huj s GLN 8 Cb -0.17 -0.71 0.01 0.00 1.00 0.00 0.00 33.01 33.14 3huj s GLN 8 CO 0.07 -0.18 -0.22 0.08 -2.12 0.00 0.00 175.29 172.92 3huj s VAL 9 N 1.35 2.11 0.21 1.09 1.01 -1.26 -1.13 120.40 123.78 3huj s VAL 9 Ca -0.05 -0.97 -0.20 0.00 0.00 0.00 0.00 61.98 60.77 3huj s VAL 9 Cb -0.13 -1.84 0.03 0.00 0.00 0.00 0.00 36.38 34.44 3huj s VAL 9 CO -0.02 0.55 0.59 -0.72 0.00 0.00 0.00 175.10 175.49 3huj s TYR 10 N 0.72 -0.22 0.10 5.22 -0.85 -0.53 -4.71 117.35 117.08 3huj s TYR 10 Ca -0.09 -0.12 0.07 0.00 -0.52 0.00 0.00 57.07 56.40 3huj s TYR 10 Cb -0.16 0.50 -0.04 0.00 0.38 0.00 0.00 41.96 42.65 3huj s TYR 10 CO 0.00 -0.98 -0.09 -1.54 -1.52 0.00 0.00 175.55 171.42 3huj s SER 11 N -2.86 4.48 0.07 -0.18 1.04 -1.26 -0.41 113.70 114.58 3huj s SER 11 Ca 0.08 -0.35 -0.22 0.00 0.48 0.00 0.00 55.95 55.94 3huj s SER 11 Cb -0.02 -0.89 -0.13 0.00 0.10 0.00 0.00 66.02 65.08 3huj s SER 11 CO -0.02 0.18 1.61 -0.09 0.98 0.00 0.00 173.24 175.90 3huj h ARG 12 N 3.61 0.14 -6.29 4.02 9.65 -1.82 -3.44 114.38 120.24 3huj h ARG 12 Ca -0.49 -0.02 -0.58 0.00 -1.10 0.00 0.00 59.98 57.79 3huj h ARG 12 Cb 1.17 -0.02 -0.11 0.00 -1.39 0.00 0.00 29.97 29.61 3huj h ARG 12 CO 0.53 0.25 -0.67 -1.01 2.80 0.00 0.00 179.97 181.87 3huj s HIS 13 N -5.57 2.69 0.22 2.20 3.76 -1.26 -5.04 115.29 112.29 3huj s HIS 13 Ca -0.14 -0.21 -0.32 0.00 -0.15 0.00 0.00 55.06 54.24 3huj s HIS 13 Cb 0.06 -1.24 -0.14 0.00 1.11 0.00 0.00 32.58 32.37 3huj s HIS 13 CO 0.68 0.58 1.41 -0.35 -0.85 0.00 0.00 174.74 176.21 3huj n PRO 14 N -0.53 1.94 -2.31 8.40 -0.04 -1.26 -4.88 135.00 136.31 3huj n PRO 14 Ca -0.08 0.69 -0.42 0.00 -0.04 0.00 0.00 63.50 63.65 3huj n PRO 14 Cb 0.57 -2.35 -0.03 0.00 -0.04 0.00 0.00 33.50 31.66 3huj n PRO 14 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3huj s ALA 15 N 0.09 3.53 -0.09 0.55 0.00 -1.26 -5.03 121.76 119.55 3huj s ALA 15 Ca 0.71 0.83 -0.01 0.00 0.00 0.00 0.00 51.96 53.48 3huj s ALA 15 Cb -0.68 -3.55 0.03 0.00 0.00 0.00 0.00 23.12 18.92 3huj s ALA 15 CO 0.48 -0.78 -0.03 -1.21 0.00 0.00 0.00 175.76 174.22 3huj s GLU 16 N 2.04 1.00 0.18 0.00 2.02 -1.26 -5.12 118.70 117.55 3huj s GLU 16 Ca 0.61 -0.07 -0.33 0.00 0.02 0.00 0.00 54.97 55.20 3huj s GLU 16 Cb -0.30 -1.28 -0.14 0.00 0.10 0.00 0.00 34.13 32.51 3huj s GLU 16 CO 0.26 -0.30 1.54 0.09 0.02 0.00 0.00 175.26 176.87 3huj n ASN 17 N 5.06 3.02 0.00 -0.19 3.02 -1.26 -1.03 115.26 123.88 3huj n ASN 17 Ca -0.09 1.09 0.00 0.00 -0.03 0.00 0.00 54.58 55.55 3huj n ASN 17 Cb 0.50 -1.42 0.00 0.00 -0.61 0.00 0.00 39.78 38.24 3huj n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3huj n GLY 18 N 3.16 2.30 3.58 7.41 0.00 -0.14 -5.00 105.19 116.50 3huj n GLY 18 Ca 0.16 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.82 3huj n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3huj s LYS 19 N -0.52 3.89 0.38 1.61 2.20 -0.20 -4.95 119.74 122.16 3huj s LYS 19 Ca 0.00 -0.37 -0.27 0.00 -0.36 0.00 0.00 55.97 54.97 3huj s LYS 19 Cb 0.00 -3.32 -0.11 0.00 -1.51 0.00 0.00 37.83 32.89 3huj s LYS 19 CO 0.00 0.08 1.32 0.45 -0.36 0.00 0.00 175.35 176.85 3huj n SER 20 N 4.13 2.90 -1.85 1.43 2.88 -1.26 -4.25 113.62 117.60 3huj n SER 20 Ca -0.16 1.18 -0.05 0.00 -1.33 0.00 0.00 58.87 58.50 3huj n SER 20 Cb 0.52 -1.52 0.00 0.00 -0.75 0.00 0.00 64.21 62.46 3huj n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3huj n ASN 21 N 0.49 -0.87 -4.16 -3.46 2.85 0.70 -4.99 115.26 105.82 3huj n ASN 21 Ca 0.05 -1.78 -0.28 0.00 -0.11 0.00 0.00 54.58 52.46 3huj n ASN 21 Cb 0.38 1.50 -0.16 0.00 1.24 0.00 0.00 39.78 42.74 3huj n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3huj s PHE 22 N -5.15 1.94 -0.26 1.20 0.08 -1.26 -0.55 117.98 113.97 3huj s PHE 22 Ca 0.10 -0.62 -0.12 0.00 0.12 0.00 0.00 56.93 56.40 3huj s PHE 22 Cb -0.02 -1.31 -0.05 0.00 -0.57 0.00 0.00 43.02 41.08 3huj s PHE 22 CO 0.07 -0.23 0.24 -1.17 -0.10 0.00 0.00 175.22 174.03 3huj s LEU 23 N 0.13 4.05 -0.11 -0.37 2.96 0.76 -2.10 118.68 123.99 3huj s LEU 23 Ca -0.07 0.11 -0.02 0.00 -0.22 0.00 0.00 54.13 53.93 3huj s LEU 23 Cb -0.13 -2.21 -0.03 0.00 0.50 0.00 0.00 46.19 44.32 3huj s LEU 23 CO 0.04 -0.05 -0.05 0.20 -1.32 0.00 0.00 176.35 175.17 3huj s ASN 24 N 1.53 4.77 -0.10 3.68 0.01 0.45 -1.77 114.94 123.51 3huj s ASN 24 Ca 0.10 -0.06 0.03 0.00 -0.71 0.00 0.00 52.86 52.22 3huj s ASN 24 Cb -0.15 -1.52 0.00 0.00 0.41 0.00 0.00 41.25 39.99 3huj s ASN 24 CO 0.09 0.27 -0.21 0.00 -1.51 0.00 0.00 177.10 175.73 3huj s TYR 26 N 0.47 3.30 -0.20 0.00 5.04 -0.29 0.20 117.35 125.88 3huj s TYR 26 Ca -0.16 -2.34 -0.07 0.00 -2.44 0.00 0.00 57.07 52.06 3huj s TYR 26 Cb -0.17 -2.00 -0.04 0.00 0.35 0.00 0.00 41.96 40.10 3huj s TYR 26 CO 0.07 -0.88 0.05 0.08 -1.34 0.00 0.00 175.55 173.53 3huj s VAL 27 N 1.10 4.53 0.27 3.14 1.01 0.28 -1.91 120.40 128.82 3huj s VAL 27 Ca -0.08 -0.12 -0.14 0.00 0.00 0.00 0.00 61.98 61.65 3huj s VAL 27 Cb -0.20 -3.06 0.01 0.00 0.00 0.00 0.00 36.38 33.13 3huj s VAL 27 CO -0.05 0.43 0.55 -0.94 0.00 0.00 0.00 175.10 175.10 3huj s SER 28 N 0.69 -0.02 -0.44 3.32 1.04 -0.06 -0.12 113.70 118.11 3huj s SER 28 Ca 0.03 -0.93 0.00 0.00 0.48 0.00 0.00 55.95 55.52 3huj s SER 28 Cb -0.13 0.64 0.00 0.00 0.10 0.00 0.00 66.02 66.63 3huj s SER 28 CO 0.02 -1.24 0.00 0.61 0.98 0.00 0.00 173.24 173.61 3huj n GLY 29 N -0.43 0.65 3.94 7.32 0.00 -0.88 0.20 105.19 115.99 3huj n GLY 29 Ca -0.02 -0.30 -0.25 0.00 0.00 0.00 0.00 46.02 45.45 3huj n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3huj s PHE 30 N -1.93 3.44 -0.28 1.61 -0.71 -1.15 -4.16 117.98 114.80 3huj s PHE 30 Ca 0.00 0.06 -0.18 0.00 -1.04 0.00 0.00 56.93 55.77 3huj s PHE 30 Cb 0.00 -1.62 0.09 0.00 -1.21 0.00 0.00 43.02 40.28 3huj s PHE 30 CO 0.00 0.50 0.76 -1.58 -1.34 0.00 0.00 175.22 173.55 3huj s HIS 31 N -1.82 -0.91 0.08 3.49 2.46 -0.90 -0.11 115.29 117.58 3huj s HIS 31 Ca 0.34 1.90 -0.01 0.00 0.47 0.00 0.00 55.06 57.75 3huj s HIS 31 Cb -0.10 0.51 0.02 0.00 -0.13 0.00 0.00 32.58 32.88 3huj s HIS 31 CO 0.28 -0.45 0.11 -0.35 -2.47 0.00 0.00 174.74 171.86 3huj n PRO 32 N 3.82 -0.08 0.18 2.88 -0.04 -1.26 -1.64 135.00 138.86 3huj n PRO 32 Ca -0.18 -0.17 0.12 0.00 -0.04 0.00 0.00 63.50 63.23 3huj n PRO 32 Cb 0.58 -0.11 0.27 0.00 -0.04 0.00 0.00 33.50 34.20 3huj n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3huj h SER 33 N -0.14 0.00 -2.73 3.54 4.64 -1.99 -3.44 113.55 113.44 3huj h SER 33 Ca -0.03 0.00 -0.57 0.00 -0.47 0.00 0.00 61.79 60.72 3huj h SER 33 Cb 0.10 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.16 3huj h SER 33 CO 0.02 0.00 1.18 -0.62 -0.87 0.00 0.00 176.83 176.55 3huj s ASP 34 N -5.59 6.21 0.08 4.97 3.68 -1.26 -4.94 116.67 119.82 3huj s ASP 34 Ca 0.08 1.54 -0.15 0.00 2.13 0.00 0.00 52.55 56.14 3huj s ASP 34 Cb 0.08 -2.53 0.03 0.00 -1.45 0.00 0.00 42.92 39.05 3huj s ASP 34 CO 0.64 -1.41 0.36 -0.51 0.13 0.00 0.00 175.17 174.38 3huj s ILE 35 N 5.76 0.08 -0.09 4.11 2.07 -1.26 -4.59 121.20 127.28 3huj s ILE 35 Ca 0.75 -0.62 0.01 0.00 -1.41 0.00 0.00 60.65 59.38 3huj s ILE 35 Cb -0.24 -1.06 0.02 0.00 0.13 0.00 0.00 42.46 41.30 3huj s ILE 35 CO 0.31 -0.34 -0.11 -0.70 -1.91 0.00 0.00 174.94 172.19 3huj s GLU 36 N -3.09 1.71 -0.08 3.50 2.12 -0.59 -5.01 118.70 117.25 3huj s GLU 36 Ca -0.01 -0.37 0.02 0.00 0.36 0.00 0.00 54.97 54.96 3huj s GLU 36 Cb 0.01 -1.54 0.01 0.00 0.26 0.00 0.00 34.13 32.87 3huj s GLU 36 CO -0.07 -0.10 -0.13 0.08 -0.54 0.00 0.00 175.26 174.50 3huj s VAL 37 N 1.11 1.28 -0.03 3.70 1.01 -1.26 -1.19 120.40 125.01 3huj s VAL 37 Ca -0.06 -0.54 0.02 0.00 0.00 0.00 0.00 61.98 61.41 3huj s VAL 37 Cb -0.14 -1.18 0.01 0.00 0.00 0.00 0.00 36.38 35.07 3huj s VAL 37 CO -0.02 0.39 -0.09 -1.81 0.00 0.00 0.00 175.10 173.57 3huj s ASP 38 N 0.85 1.29 -0.19 3.32 1.01 0.45 -4.98 116.67 118.43 3huj s ASP 38 Ca -0.10 -0.20 -0.18 0.00 0.71 0.00 0.00 52.55 52.78 3huj s ASP 38 Cb -0.15 -0.39 -0.04 0.00 1.01 0.00 0.00 42.92 43.35 3huj s ASP 38 CO 0.01 0.06 0.47 -0.76 0.21 0.00 0.00 175.17 175.16 3huj s LEU 39 N 0.29 4.16 -0.09 1.23 1.43 -1.26 -0.01 118.68 124.43 3huj s LEU 39 Ca -0.05 0.64 -0.04 0.00 -1.03 0.00 0.00 54.13 53.65 3huj s LEU 39 Cb -0.10 -2.64 -0.04 0.00 0.03 0.00 0.00 46.19 43.44 3huj s LEU 39 CO 0.01 -0.12 0.08 -0.76 0.23 0.00 0.00 176.35 175.78 3huj s LEU 40 N 1.41 4.01 -0.19 1.79 1.43 0.83 0.89 118.68 128.85 3huj s LEU 40 Ca 0.23 0.30 0.01 0.00 -1.03 0.00 0.00 54.13 53.63 3huj s LEU 40 Cb -0.15 -2.00 0.04 0.00 0.03 0.00 0.00 46.19 44.10 3huj s LEU 40 CO 0.09 0.38 -0.12 -0.75 0.23 0.00 0.00 176.35 176.18 3huj s LYS 41 N -1.07 2.18 -1.58 1.70 2.20 0.83 -1.69 119.74 122.31 3huj s LYS 41 Ca 0.15 -0.80 0.00 0.00 -0.36 0.00 0.00 55.97 54.96 3huj s LYS 41 Cb -0.12 -2.38 0.00 0.00 -1.51 0.00 0.00 37.83 33.82 3huj s LYS 41 CO 0.05 -0.37 0.00 0.09 -0.36 0.00 0.00 175.35 174.75 3huj n ASN 42 N 4.69 -5.31 0.00 1.43 3.02 0.94 -1.83 115.26 118.19 3huj n ASN 42 Ca -0.16 0.06 0.00 0.00 -0.03 0.00 0.00 54.58 54.45 3huj n ASN 42 Cb 0.47 -4.45 0.00 0.00 -0.61 0.00 0.00 39.78 35.19 3huj n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3huj n GLY 43 N -0.94 0.97 3.65 7.41 0.00 -1.26 -5.04 105.19 109.99 3huj n GLY 43 Ca -0.22 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.46 3huj n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3huj s GLU 44 N -0.44 2.84 0.15 1.61 0.41 -0.76 -4.99 118.70 117.52 3huj s GLU 44 Ca 0.00 -0.52 -0.32 0.00 -0.41 0.00 0.00 54.97 53.72 3huj s GLU 44 Cb 0.00 -2.69 -0.12 0.00 -1.78 0.00 0.00 34.13 29.54 3huj s GLU 44 CO 0.00 0.67 1.76 -2.13 -0.49 0.00 0.00 175.26 175.06 3huj n ARG 45 N 1.93 2.65 -2.79 1.61 0.63 -1.26 -0.12 116.66 119.30 3huj n ARG 45 Ca -0.17 0.96 -0.41 0.00 -0.92 0.00 0.00 57.85 57.31 3huj n ARG 45 Cb 0.53 -2.81 -0.04 0.00 0.45 0.00 0.00 32.46 30.59 3huj n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 3huj s ILE 46 N 1.94 4.79 -0.07 5.15 1.01 0.26 -4.85 121.20 129.43 3huj s ILE 46 Ca 0.80 1.93 0.06 0.00 0.00 0.00 0.00 60.65 63.43 3huj s ILE 46 Cb -0.53 -4.26 -0.24 0.00 0.01 0.00 0.00 42.46 37.43 3huj s ILE 46 CO 0.36 0.23 0.58 -0.33 0.00 0.00 0.00 174.94 175.78 3huj h GLU 47 N 6.38 0.10 -3.26 2.79 4.39 -1.94 -3.41 114.58 119.63 3huj h GLU 47 Ca -0.42 -0.16 -0.60 0.00 0.34 0.00 0.00 59.36 58.52 3huj h GLU 47 Cb 1.21 0.06 0.02 0.00 -0.10 0.00 0.00 28.75 29.94 3huj h GLU 47 CO 0.74 0.75 3.42 0.36 -1.16 0.00 0.00 179.01 183.12 3huj n LYS 48 N -3.20 3.13 -5.11 2.33 2.85 -1.26 -4.92 118.16 111.98 3huj n LYS 48 Ca -0.22 -2.04 -0.32 0.00 -1.05 0.00 0.00 58.31 54.69 3huj n LYS 48 Cb 1.05 -2.76 -0.16 0.00 -0.65 0.00 0.00 35.03 32.51 3huj n LYS 48 CO 0.00 0.00 0.00 0.14 -0.05 0.00 0.00 177.40 177.49 3huj s VAL 49 N 2.69 2.31 0.18 0.58 -7.23 -1.26 -4.70 120.40 112.98 3huj s VAL 49 Ca 0.59 -0.93 0.04 0.00 -1.81 0.00 0.00 61.98 59.87 3huj s VAL 49 Cb 0.15 -1.90 -0.03 0.00 0.56 0.00 0.00 36.38 35.16 3huj s VAL 49 CO -0.05 0.55 0.30 -1.61 -0.31 0.00 0.00 175.10 173.98 3huj s GLU 50 N 0.27 3.39 0.02 4.82 2.02 -0.54 -4.95 118.70 123.71 3huj s GLU 50 Ca -0.15 -0.68 -0.04 0.00 0.02 0.00 0.00 54.97 54.12 3huj s GLU 50 Cb -0.17 -2.91 -0.01 0.00 0.10 0.00 0.00 34.13 31.14 3huj s GLU 50 CO 0.07 0.49 0.06 -3.38 0.02 0.00 0.00 175.26 172.52 3huj s HIS 51 N -1.83 0.16 0.87 1.61 -3.43 -1.26 -0.99 115.29 110.43 3huj s HIS 51 Ca 0.34 -0.37 -0.11 0.00 -0.80 0.00 0.00 55.06 54.11 3huj s HIS 51 Cb -0.10 -0.13 0.11 0.00 -1.43 0.00 0.00 32.58 31.04 3huj s HIS 51 CO 0.28 -0.27 1.09 -1.54 -2.00 0.00 0.00 174.74 172.31 3huj s SER 52 N -1.58 3.68 0.11 7.38 1.04 -0.52 -4.98 113.70 118.84 3huj s SER 52 Ca -0.13 1.52 -0.31 0.00 0.48 0.00 0.00 55.95 57.51 3huj s SER 52 Cb -0.07 -2.21 -0.08 0.00 0.10 0.00 0.00 66.02 63.76 3huj s SER 52 CO -0.01 -2.51 1.41 -1.81 0.98 0.00 0.00 173.24 171.30 3huj s ASP 53 N -3.45 6.80 -0.16 7.02 1.01 -1.26 -4.71 116.67 121.92 3huj s ASP 53 Ca 0.63 2.34 -0.42 0.00 0.71 0.00 0.00 52.55 55.81 3huj s ASP 53 Cb -0.18 -2.58 -0.20 0.00 1.01 0.00 0.00 42.92 40.97 3huj s ASP 53 CO 0.57 -0.68 1.25 -0.11 0.21 0.00 0.00 175.17 176.41 3huj n LEU 54 N 4.08 0.41 0.00 1.23 0.00 -1.26 -4.90 117.00 116.56 3huj n LEU 54 Ca 0.12 1.17 -0.21 0.00 0.00 0.00 0.00 56.01 57.09 3huj n LEU 54 Cb 0.42 -0.91 -0.07 0.00 0.00 0.00 0.00 43.42 42.86 3huj n LEU 54 CO 0.59 -1.55 -0.11 -0.24 0.00 0.00 0.00 177.39 176.08 3huj n SER 55 N 2.34 -0.03 -4.00 1.96 2.88 -0.91 -5.01 113.62 110.85 3huj n SER 55 Ca 0.24 -3.09 -0.08 0.00 -1.33 0.00 0.00 58.87 54.61 3huj n SER 55 Cb 0.04 1.39 -0.09 0.00 -0.75 0.00 0.00 64.21 64.79 3huj n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3huj s PHE 56 N -3.20 0.37 0.40 0.66 -0.71 -1.26 -1.05 117.98 113.18 3huj s PHE 56 Ca 0.32 -0.85 0.05 0.00 -1.04 0.00 0.00 56.93 55.41 3huj s PHE 56 Cb 0.02 -0.26 0.07 0.00 -1.21 0.00 0.00 43.02 41.64 3huj s PHE 56 CO 0.22 -0.42 0.56 -1.13 -1.34 0.00 0.00 175.22 173.11 3huj n SER 57 N 0.19 1.29 0.28 1.98 3.41 0.06 -4.95 113.62 115.87 3huj n SER 57 Ca -0.15 -1.96 0.11 0.00 -0.26 0.00 0.00 58.87 56.61 3huj n SER 57 Cb 0.61 -0.31 0.77 0.00 -0.26 0.00 0.00 64.21 65.02 3huj n SER 57 CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 175.04 175.38 3huj h LYS 58 N 0.00 0.00 -0.46 4.33 3.64 -2.03 -0.52 116.57 121.53 3huj h LYS 58 Ca -0.19 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.19 3huj h LYS 58 Cb 0.82 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.64 3huj h LYS 58 CO 0.25 0.01 0.00 -0.40 -2.27 0.00 0.00 179.45 177.04 3huj n ASP 59 N -4.20 2.41 0.00 4.20 5.75 -1.26 -4.91 116.55 118.55 3huj n ASP 59 Ca -0.03 -2.03 0.00 0.00 -0.01 0.00 0.00 54.79 52.72 3huj n ASP 59 Cb 0.09 -0.31 0.00 0.00 -1.03 0.00 0.00 41.12 39.87 3huj n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3huj n TRP 60 N 0.76 0.00 -2.63 2.11 7.02 -0.20 -5.02 117.44 119.48 3huj n TRP 60 Ca 0.15 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.28 3huj n TRP 60 Cb 0.39 -0.32 -0.05 0.00 -2.42 0.00 0.00 31.31 28.92 3huj n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3huj s SER 61 N -2.76 6.67 0.29 -0.99 1.04 -1.26 -4.72 113.70 111.97 3huj s SER 61 Ca 0.00 1.89 -0.08 0.00 0.48 0.00 0.00 55.95 58.24 3huj s SER 61 Cb 0.00 -2.56 -0.06 0.00 0.10 0.00 0.00 66.02 63.49 3huj s SER 61 CO 0.00 -0.55 0.60 -0.36 0.98 0.00 0.00 173.24 173.91 3huj s PHE 62 N -1.92 3.45 -0.02 5.02 0.08 0.85 -0.76 117.98 124.68 3huj s PHE 62 Ca 0.62 0.83 -0.08 0.00 0.12 0.00 0.00 56.93 58.43 3huj s PHE 62 Cb -0.16 -2.25 0.01 0.00 -0.57 0.00 0.00 43.02 40.05 3huj s PHE 62 CO 0.20 0.15 0.16 1.52 -0.10 0.00 0.00 175.22 177.16 3huj s TYR 63 N -2.04 -0.04 -0.00 0.36 -0.85 -0.22 -2.08 117.35 112.47 3huj s TYR 63 Ca 0.47 0.07 -0.00 0.00 -0.52 0.00 0.00 57.07 57.09 3huj s TYR 63 Cb -0.11 -0.00 0.01 0.00 0.38 0.00 0.00 41.96 42.23 3huj s TYR 63 CO 0.27 -0.24 0.01 -0.51 -1.52 0.00 0.00 175.55 173.55 3huj s LEU 64 N -0.97 1.81 -0.23 -3.49 1.43 0.83 -2.15 118.68 115.91 3huj s LEU 64 Ca -0.11 0.01 -0.06 0.00 -1.03 0.00 0.00 54.13 52.95 3huj s LEU 64 Cb -0.06 -0.00 -0.02 0.00 0.03 0.00 0.00 46.19 46.14 3huj s LEU 64 CO 0.01 -0.03 0.01 -0.22 0.23 0.00 0.00 176.35 176.36 3huj s LEU 65 N 0.21 3.17 -0.10 1.79 2.96 -1.26 -0.56 118.68 124.89 3huj s LEU 65 Ca -0.02 -0.29 -0.04 0.00 -0.22 0.00 0.00 54.13 53.56 3huj s LEU 65 Cb -0.02 -1.83 -0.04 0.00 0.50 0.00 0.00 46.19 44.80 3huj s LEU 65 CO -0.01 -0.02 0.04 -0.31 -1.32 0.00 0.00 176.35 174.73 3huj s TYR 66 N 1.52 3.28 -0.00 5.38 1.51 0.13 -1.43 117.35 127.74 3huj s TYR 66 Ca 0.06 0.27 -0.14 0.00 -1.01 0.00 0.00 57.07 56.25 3huj s TYR 66 Cb -0.15 -1.85 0.02 0.00 -0.11 0.00 0.00 41.96 39.87 3huj s TYR 66 CO 0.00 0.51 0.28 1.52 -1.11 0.00 0.00 175.55 176.76 3huj s TYR 67 N -0.82 -0.13 0.00 2.71 1.13 -0.16 0.01 117.35 120.09 3huj s TYR 67 Ca 0.13 0.15 -0.09 0.00 -1.41 0.00 0.00 57.07 55.85 3huj s TYR 67 Cb -0.12 0.07 0.01 0.00 -1.10 0.00 0.00 41.96 40.82 3huj s TYR 67 CO 0.03 -0.40 0.18 -0.08 -2.51 0.00 0.00 175.55 172.76 3huj s THR 68 N -1.59 0.08 0.29 -3.49 -1.32 -0.73 -1.47 115.64 107.42 3huj s THR 68 Ca -0.12 -0.67 -0.29 0.00 -1.21 0.00 0.00 61.69 59.40 3huj s THR 68 Cb -0.05 -0.51 -0.10 0.00 -1.51 0.00 0.00 72.50 70.34 3huj s THR 68 CO 0.02 -0.37 1.19 -0.70 -2.21 0.00 0.00 174.62 172.56 3huj s GLU 69 N -1.47 4.52 0.04 7.08 2.12 -1.26 -0.17 118.70 129.55 3huj s GLU 69 Ca -0.14 1.98 -0.27 0.00 0.36 0.00 0.00 54.97 56.89 3huj s GLU 69 Cb -0.07 -3.14 0.07 0.00 0.26 0.00 0.00 34.13 31.25 3huj s GLU 69 CO 0.02 0.03 0.65 -0.59 -0.54 0.00 0.00 175.26 174.83 3huj s PHE 70 N -1.08 -0.60 -0.32 5.30 -0.71 0.29 -4.86 117.98 116.00 3huj s PHE 70 Ca 0.47 0.75 -0.05 0.00 -1.04 0.00 0.00 56.93 57.06 3huj s PHE 70 Cb -0.35 0.48 0.04 0.00 -1.21 0.00 0.00 43.02 41.98 3huj s PHE 70 CO 0.46 -0.72 0.07 0.99 -1.34 0.00 0.00 175.22 174.68 3huj s THR 71 N -2.37 3.51 0.29 -4.49 2.01 -1.26 -0.22 115.64 113.11 3huj s THR 71 Ca -0.05 -1.19 -0.29 0.00 0.31 0.00 0.00 61.69 60.47 3huj s THR 71 Cb -0.00 -2.99 -0.09 0.00 0.01 0.00 0.00 72.50 69.43 3huj s THR 71 CO -0.01 -0.13 1.06 -2.16 -0.69 0.00 0.00 174.62 172.69 3huj s PRO 72 N 1.36 4.63 0.19 4.92 0.04 -1.26 -4.83 135.00 140.04 3huj s PRO 72 Ca -0.03 1.70 0.01 0.00 0.04 0.00 0.00 61.00 62.72 3huj s PRO 72 Cb -0.19 -3.13 -0.00 0.00 0.04 0.00 0.00 34.50 31.21 3huj s PRO 72 CO 0.01 0.24 0.02 0.25 0.04 0.00 0.00 177.00 177.56 3huj n THR 73 N 1.10 0.00 -0.05 1.26 -2.24 -1.26 -0.97 114.28 112.12 3huj n THR 73 Ca -0.01 -0.94 -0.15 0.00 -2.27 0.00 0.00 64.05 60.68 3huj n THR 73 Cb 0.46 0.24 -0.07 0.00 -2.10 0.00 0.00 70.33 68.86 3huj n THR 73 CO 0.00 0.00 0.00 -0.08 -0.57 0.00 0.00 175.07 174.42 3huj h GLU 74 N 0.00 0.60 -0.01 -0.78 4.57 -1.98 -3.36 114.58 113.62 3huj h GLU 74 Ca -0.15 -0.41 0.00 0.00 -1.18 0.00 0.00 59.36 57.62 3huj h GLU 74 Cb 0.50 0.06 0.00 0.00 -0.16 0.00 0.00 28.75 29.14 3huj h GLU 74 CO 0.25 1.02 -0.61 1.63 -1.18 0.00 0.00 179.01 180.12 3huj n LYS 75 N -4.24 1.38 -2.54 1.92 4.76 -1.26 -4.88 118.16 113.29 3huj n LYS 75 Ca -0.06 -0.43 -0.43 0.00 -2.87 0.00 0.00 58.31 54.52 3huj n LYS 75 Cb 0.55 -1.33 -0.02 0.00 -1.84 0.00 0.00 35.03 32.38 3huj n LYS 75 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3huj s ASP 76 N -2.39 6.91 -0.05 4.39 1.01 -1.26 -5.01 116.67 120.27 3huj s ASP 76 Ca 0.11 1.32 -0.15 0.00 0.71 0.00 0.00 52.55 54.53 3huj s ASP 76 Cb 0.14 -2.54 -0.05 0.00 1.01 0.00 0.00 42.92 41.48 3huj s ASP 76 CO 0.59 -0.85 0.40 -1.83 0.21 0.00 0.00 175.17 173.69 3huj s GLU 77 N 3.64 4.05 -0.02 8.23 -1.05 -1.26 -4.69 118.70 127.59 3huj s GLU 77 Ca 0.50 0.37 0.06 0.00 -0.15 0.00 0.00 54.97 55.74 3huj s GLU 77 Cb -0.16 -3.30 -0.01 0.00 -0.44 0.00 0.00 34.13 30.22 3huj s GLU 77 CO 0.15 0.51 -0.20 0.71 0.95 0.00 0.00 175.26 177.38 3huj s TYR 78 N -0.47 1.81 0.28 4.83 1.51 -1.26 -0.04 117.35 123.99 3huj s TYR 78 Ca 0.23 -0.38 -0.08 0.00 -1.01 0.00 0.00 57.07 55.83 3huj s TYR 78 Cb -0.16 -1.17 -0.01 0.00 -0.11 0.00 0.00 41.96 40.52 3huj s TYR 78 CO 0.11 -0.06 0.44 0.00 -1.11 0.00 0.00 175.55 174.93 3huj s ALA 79 N -0.38 0.28 -0.07 3.71 0.00 -0.68 0.12 121.76 124.73 3huj s ALA 79 Ca 0.05 -1.20 0.00 0.00 0.00 0.00 0.00 51.96 50.82 3huj s ALA 79 Cb -0.09 1.13 0.02 0.00 0.00 0.00 0.00 23.12 24.19 3huj s ALA 79 CO -0.00 -0.80 -0.05 0.00 0.00 0.00 0.00 175.76 174.90 3huj s ARG 81 N 1.37 3.22 -0.11 0.00 3.52 0.98 -1.77 118.95 126.16 3huj s ARG 81 Ca -0.03 -0.74 0.02 0.00 -0.13 0.00 0.00 55.73 54.85 3huj s ARG 81 Cb -0.14 -2.68 0.01 0.00 -1.56 0.00 0.00 34.95 30.59 3huj s ARG 81 CO -0.03 -0.03 -0.16 0.08 -0.81 0.00 0.00 175.30 174.34 3huj s VAL 82 N 0.95 1.59 0.01 7.11 1.01 -0.42 -0.41 120.40 130.25 3huj s VAL 82 Ca -0.03 -0.70 0.03 0.00 0.00 0.00 0.00 61.98 61.29 3huj s VAL 82 Cb -0.15 -1.45 -0.03 0.00 0.00 0.00 0.00 36.38 34.75 3huj s VAL 82 CO -0.02 0.46 -0.06 0.21 0.00 0.00 0.00 175.10 175.69 3huj s ASN 83 N 0.97 4.70 -0.15 3.32 2.47 -0.33 -0.55 114.94 125.37 3huj s ASN 83 Ca -0.06 -0.14 -0.30 0.00 0.42 0.00 0.00 52.86 52.78 3huj s ASN 83 Cb -0.15 -1.11 0.12 0.00 -1.45 0.00 0.00 41.25 38.66 3huj s ASN 83 CO -0.02 0.27 0.97 -2.28 -3.72 0.00 0.00 177.10 172.32 3huj s HIS 84 N -1.03 -0.40 0.47 0.43 5.65 -1.26 -1.54 115.29 117.62 3huj s HIS 84 Ca 0.18 0.67 0.26 0.00 0.25 0.00 0.00 55.06 56.41 3huj s HIS 84 Cb -0.11 0.45 1.31 0.00 -1.18 0.00 0.00 32.58 33.04 3huj s HIS 84 CO 0.08 -0.37 1.83 -0.24 -0.65 0.00 0.00 174.74 175.39 3huj h VAL 85 N 2.58 0.54 0.00 0.89 3.04 -1.96 0.15 116.25 121.49 3huj h VAL 85 Ca -0.19 -0.07 0.00 0.00 -1.01 0.00 0.00 66.70 65.43 3huj h VAL 85 Cb 1.16 0.32 0.00 0.00 -2.01 0.00 0.00 31.29 30.77 3huj h VAL 85 CO 0.32 0.04 0.00 0.71 -1.01 0.00 0.00 177.57 177.62 3huj h THR 86 N 0.20 0.00 -3.02 3.17 1.35 -1.92 -3.45 112.91 109.24 3huj h THR 86 Ca 0.51 -0.56 -0.62 0.00 -0.55 0.00 0.00 66.41 65.19 3huj h THR 86 Cb 1.66 1.50 -0.07 0.00 -1.73 0.00 0.00 68.15 69.50 3huj h THR 86 CO -0.13 0.00 -0.32 -0.76 -0.25 0.00 0.00 175.52 174.07 3huj s LEU 87 N -5.49 4.37 0.22 3.87 1.43 0.53 -4.98 118.68 118.64 3huj s LEU 87 Ca 0.05 0.67 0.00 0.00 -1.03 0.00 0.00 54.13 53.82 3huj s LEU 87 Cb 0.09 -2.38 0.22 0.00 0.03 0.00 0.00 46.19 44.15 3huj s LEU 87 CO 0.55 0.26 1.57 0.28 0.23 0.00 0.00 176.35 179.24 3huj h SER 88 N 5.50 0.50 -5.20 2.29 0.02 -1.87 -3.45 113.55 111.35 3huj h SER 88 Ca -0.49 -0.25 -0.10 0.00 -0.84 0.00 0.00 61.79 60.12 3huj h SER 88 Cb 1.20 -0.14 -0.14 0.00 0.14 0.00 0.00 62.40 63.46 3huj h SER 88 CO 0.66 0.91 -0.41 -1.10 -1.14 0.00 0.00 176.83 175.74 3huj s GLN 89 N -4.06 0.88 0.40 3.45 -0.21 -1.26 -5.14 119.66 113.72 3huj s GLN 89 Ca -0.06 -1.06 -0.26 0.00 0.02 0.00 0.00 55.36 54.00 3huj s GLN 89 Cb 0.12 0.33 -0.11 0.00 1.00 0.00 0.00 33.01 34.35 3huj s GLN 89 CO 0.82 -0.28 1.19 -2.30 -2.12 0.00 0.00 175.29 172.60 3huj n PRO 90 N -0.07 1.78 -3.96 2.91 -0.02 -1.26 -4.91 135.00 129.48 3huj n PRO 90 Ca -0.13 0.63 -0.35 0.00 -2.02 0.00 0.00 63.50 61.63 3huj n PRO 90 Cb 0.62 -2.25 -0.10 0.00 -0.02 0.00 0.00 33.50 31.75 3huj n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3huj s LYS 91 N -2.05 3.90 -0.15 -0.52 2.47 0.29 -4.91 119.74 118.77 3huj s LYS 91 Ca 0.60 -0.38 -0.03 0.00 -1.56 0.00 0.00 55.97 54.61 3huj s LYS 91 Cb -0.55 -3.25 -0.02 0.00 -1.46 0.00 0.00 37.83 32.55 3huj s LYS 91 CO 0.59 0.16 -0.06 0.42 0.16 0.00 0.00 175.35 176.61 3huj s ILE 92 N 0.69 3.63 -0.19 5.43 1.01 -1.26 -1.30 121.20 129.20 3huj s ILE 92 Ca 0.03 -0.45 0.01 0.00 0.00 0.00 0.00 60.65 60.24 3huj s ILE 92 Cb -0.13 -2.57 0.03 0.00 0.01 0.00 0.00 42.46 39.80 3huj s ILE 92 CO 0.02 0.50 -0.15 -0.69 0.00 0.00 0.00 174.94 174.61 3huj s VAL 93 N 0.40 1.89 0.58 2.92 1.01 -0.73 -4.97 120.40 121.50 3huj s VAL 93 Ca -0.06 -1.01 -0.15 0.00 0.00 0.00 0.00 61.98 60.76 3huj s VAL 93 Cb -0.15 -1.82 -0.05 0.00 0.00 0.00 0.00 36.38 34.36 3huj s VAL 93 CO 0.04 0.35 1.03 -0.54 0.00 0.00 0.00 175.10 175.98 3huj s LYS 94 N 1.32 3.51 -0.24 2.72 1.02 -1.26 -1.64 119.74 125.18 3huj s LYS 94 Ca 0.01 1.06 -0.23 0.00 0.02 0.00 0.00 55.97 56.84 3huj s LYS 94 Cb -0.15 -2.07 -0.01 0.00 -0.52 0.00 0.00 37.83 35.08 3huj s LYS 94 CO -0.10 -0.64 0.73 -0.46 -0.92 0.00 0.00 175.35 173.95 3huj s TRP 95 N -2.62 3.32 -0.10 3.18 -0.00 0.12 -4.85 118.94 117.98 3huj s TRP 95 Ca 0.61 1.00 -0.10 0.00 -0.00 0.00 0.00 56.10 57.60 3huj s TRP 95 Cb -0.13 -2.94 -0.05 0.00 -0.00 0.00 0.00 33.47 30.35 3huj s TRP 95 CO 0.38 -0.33 0.24 0.34 -0.00 0.00 0.00 176.95 177.58 3huj s ASP 96 N 1.36 6.51 0.00 5.86 2.15 -1.26 -4.74 116.67 126.54 3huj s ASP 96 Ca 0.31 0.60 0.24 0.00 0.43 0.00 0.00 52.55 54.13 3huj s ASP 96 Cb -0.16 -2.14 1.42 0.00 -0.30 0.00 0.00 42.92 41.74 3huj s ASP 96 CO 0.08 0.32 1.78 0.54 -0.17 0.00 0.00 175.17 177.73