#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qlf s GLN 2 N 0.00 0.10 -0.19 9.51 -0.21 -1.26 -4.27 119.66 123.34 1qlf s GLN 2 Ca 0.00 0.40 -0.01 0.00 0.02 0.00 0.00 55.36 55.77 1qlf s GLN 2 Cb 0.00 -0.71 0.01 0.00 1.00 0.00 0.00 33.01 33.31 1qlf s GLN 2 CO 0.00 -0.46 -0.14 1.03 -2.12 0.00 0.00 175.29 173.60 1qlf s ARG 3 N 2.30 3.16 0.39 2.91 0.52 0.13 -4.94 118.95 123.42 1qlf s ARG 3 Ca 0.04 -0.75 -0.27 0.00 -0.52 0.00 0.00 55.73 54.23 1qlf s ARG 3 Cb -0.14 -2.72 -0.10 0.00 0.52 0.00 0.00 34.95 32.52 1qlf s ARG 3 CO -0.08 -0.16 1.38 -0.08 0.02 0.00 0.00 175.30 176.38 1qlf s THR 4 N 1.26 2.37 0.37 0.02 -1.32 -1.26 -2.18 115.64 114.90 1qlf s THR 4 Ca 0.03 0.35 -0.27 0.00 -1.21 0.00 0.00 61.69 60.60 1qlf s THR 4 Cb -0.14 -3.22 -0.09 0.00 -1.51 0.00 0.00 72.50 67.55 1qlf s THR 4 CO -0.07 0.07 1.21 -2.16 -2.21 0.00 0.00 174.62 171.45 1qlf s PRO 5 N -2.13 4.18 -0.10 7.08 0.04 -1.26 -4.39 135.00 138.42 1qlf s PRO 5 Ca 0.54 1.96 -0.13 0.00 0.04 0.00 0.00 61.00 63.42 1qlf s PRO 5 Cb -0.42 -2.84 -0.05 0.00 0.04 0.00 0.00 34.50 31.23 1qlf s PRO 5 CO 0.56 -0.25 0.29 0.15 0.04 0.00 0.00 177.00 177.79 1qlf s LYS 6 N -2.07 3.98 -0.03 4.56 1.02 0.33 -4.91 119.74 122.62 1qlf s LYS 6 Ca 0.54 0.14 0.04 0.00 0.02 0.00 0.00 55.97 56.71 1qlf s LYS 6 Cb -0.34 -3.31 -0.00 0.00 -0.52 0.00 0.00 37.83 33.65 1qlf s LYS 6 CO 0.43 0.49 -0.14 0.42 -0.92 0.00 0.00 175.35 175.63 1qlf s ILE 7 N -0.31 1.16 -0.04 2.17 1.01 -1.26 0.21 121.20 124.14 1qlf s ILE 7 Ca 0.18 -0.59 -0.01 0.00 0.00 0.00 0.00 60.65 60.24 1qlf s ILE 7 Cb -0.14 -0.99 0.03 0.00 0.01 0.00 0.00 42.46 41.37 1qlf s ILE 7 CO 0.07 0.34 0.02 -1.10 0.00 0.00 0.00 174.94 174.27 1qlf s GLN 8 N -0.06 0.20 -0.18 2.79 -0.21 -0.64 -4.97 119.66 116.59 1qlf s GLN 8 Ca -0.00 0.19 -0.05 0.00 0.02 0.00 0.00 55.36 55.52 1qlf s GLN 8 Cb -0.09 -0.56 -0.03 0.00 1.00 0.00 0.00 33.01 33.34 1qlf s GLN 8 CO 0.01 -0.23 -0.01 0.08 -2.12 0.00 0.00 175.29 173.02 1qlf s VAL 9 N 1.57 4.07 0.10 1.09 1.01 -1.26 -0.59 120.40 126.39 1qlf s VAL 9 Ca -0.02 -0.29 -0.26 0.00 0.00 0.00 0.00 61.98 61.42 1qlf s VAL 9 Cb -0.13 -2.81 0.08 0.00 0.00 0.00 0.00 36.38 33.51 1qlf s VAL 9 CO -0.03 0.46 0.82 -0.72 0.00 0.00 0.00 175.10 175.63 1qlf s TYR 10 N 0.61 -0.33 0.02 5.22 1.13 -0.35 -4.58 117.35 119.07 1qlf s TYR 10 Ca -0.01 0.09 -0.09 0.00 -1.41 0.00 0.00 57.07 55.66 1qlf s TYR 10 Cb -0.14 0.59 -0.05 0.00 -1.10 0.00 0.00 41.96 41.26 1qlf s TYR 10 CO 0.02 -0.76 0.33 -1.54 -2.51 0.00 0.00 175.55 171.08 1qlf s SER 11 N -2.71 6.59 0.13 -0.18 1.04 -1.26 0.46 113.70 117.77 1qlf s SER 11 Ca 0.06 0.70 -0.31 0.00 0.48 0.00 0.00 55.95 56.88 1qlf s SER 11 Cb -0.02 -2.14 -0.08 0.00 0.10 0.00 0.00 66.02 63.88 1qlf s SER 11 CO -0.06 0.25 1.57 -0.09 0.98 0.00 0.00 173.24 175.89 1qlf h ARG 12 N 4.06 -0.51 -6.28 4.02 2.43 -0.68 -3.42 114.38 114.00 1qlf h ARG 12 Ca -0.50 0.03 -0.46 0.00 -0.81 0.00 0.00 59.98 58.24 1qlf h ARG 12 Cb 1.20 0.12 -0.01 0.00 -0.42 0.00 0.00 29.97 30.86 1qlf h ARG 12 CO 0.65 -0.34 -0.37 -1.01 -1.51 0.00 0.00 179.97 177.40 1qlf s HIS 13 N -5.83 2.94 0.28 2.20 3.76 -1.26 -5.04 115.29 112.34 1qlf s HIS 13 Ca -0.15 -0.31 -0.30 0.00 -0.15 0.00 0.00 55.06 54.14 1qlf s HIS 13 Cb 0.09 -2.02 -0.10 0.00 1.11 0.00 0.00 32.58 31.65 1qlf s HIS 13 CO 0.63 -0.04 1.47 -1.25 -0.85 0.00 0.00 174.74 174.70 1qlf s PRO 14 N -4.14 4.23 0.61 8.40 0.04 -1.26 -4.90 135.00 137.97 1qlf s PRO 14 Ca 0.46 2.38 -0.19 0.00 0.04 0.00 0.00 61.00 63.69 1qlf s PRO 14 Cb -0.08 -3.07 -0.04 0.00 0.04 0.00 0.00 34.50 31.36 1qlf s PRO 14 CO 0.30 -0.45 1.13 0.00 0.04 0.00 0.00 177.00 178.01 1qlf n ALA 15 N 1.94 0.69 -3.24 8.56 0.00 -1.26 -5.03 120.51 122.18 1qlf n ALA 15 Ca 0.06 0.02 -0.03 0.00 0.00 0.00 0.00 53.44 53.50 1qlf n ALA 15 Cb 0.40 -2.21 -0.04 0.00 0.00 0.00 0.00 19.45 17.60 1qlf n ALA 15 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 1qlf s GLU 16 N -2.97 0.48 -0.31 0.00 2.12 -1.26 -5.10 118.70 111.66 1qlf s GLU 16 Ca 0.77 0.48 -0.43 0.00 0.36 0.00 0.00 54.97 56.15 1qlf s GLU 16 Cb -0.41 -0.00 -0.18 0.00 0.26 0.00 0.00 34.13 33.79 1qlf s GLU 16 CO 0.45 -0.91 1.54 0.09 -0.54 0.00 0.00 175.26 175.90 1qlf n ASN 17 N 5.39 1.41 0.00 -1.70 3.02 -1.26 0.54 115.26 122.66 1qlf n ASN 17 Ca 0.01 1.15 0.00 0.00 -0.03 0.00 0.00 54.58 55.71 1qlf n ASN 17 Cb 0.51 -0.99 0.00 0.00 -0.61 0.00 0.00 39.78 38.69 1qlf n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1qlf n GLY 18 N 3.55 1.64 3.57 7.41 0.00 -0.43 -5.00 105.19 115.93 1qlf n GLY 18 Ca 0.27 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.92 1qlf n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1qlf s LYS 19 N -0.42 3.90 0.22 1.61 3.01 0.19 -4.99 119.74 123.27 1qlf s LYS 19 Ca 0.00 -0.36 -0.32 0.00 -1.01 0.00 0.00 55.97 54.29 1qlf s LYS 19 Cb 0.00 -3.46 -0.14 0.00 -1.01 0.00 0.00 37.83 33.22 1qlf s LYS 19 CO 0.00 -0.05 1.42 0.45 0.51 0.00 0.00 175.35 177.68 1qlf n SER 20 N 4.58 2.72 -0.58 2.83 2.88 -1.26 -4.29 113.62 120.50 1qlf n SER 20 Ca -0.15 1.13 0.00 0.00 -1.33 0.00 0.00 58.87 58.52 1qlf n SER 20 Cb 0.52 -1.41 0.00 0.00 -0.75 0.00 0.00 64.21 62.56 1qlf n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 1qlf n ASN 21 N 2.31 0.00 -3.92 -3.46 2.85 0.76 -5.01 115.26 108.79 1qlf n ASN 21 Ca 0.12 -0.58 -0.17 0.00 -0.11 0.00 0.00 54.58 53.84 1qlf n ASN 21 Cb 0.31 0.00 -0.15 0.00 1.24 0.00 0.00 39.78 41.17 1qlf n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1qlf s PHE 22 N -2.41 0.53 -0.31 1.20 0.08 -1.26 -1.41 117.98 114.40 1qlf s PHE 22 Ca 0.00 -0.11 -0.10 0.00 0.12 0.00 0.00 56.93 56.84 1qlf s PHE 22 Cb 0.00 -0.43 -0.01 0.00 -0.57 0.00 0.00 43.02 42.01 1qlf s PHE 22 CO 0.00 -0.08 0.16 -1.17 -0.10 0.00 0.00 175.22 174.03 1qlf s LEU 23 N 0.37 4.12 0.19 -0.37 2.96 0.13 0.14 118.68 126.22 1qlf s LEU 23 Ca -0.04 -0.50 0.06 0.00 -0.22 0.00 0.00 54.13 53.43 1qlf s LEU 23 Cb -0.08 -2.01 -0.04 0.00 0.50 0.00 0.00 46.19 44.56 1qlf s LEU 23 CO -0.00 -0.19 0.09 0.20 -1.32 0.00 0.00 176.35 175.12 1qlf s ASN 24 N 1.62 5.20 -0.18 3.68 0.01 0.17 -1.36 114.94 124.08 1qlf s ASN 24 Ca 0.05 -0.27 -0.04 0.00 -0.71 0.00 0.00 52.86 51.88 1qlf s ASN 24 Cb -0.17 -1.25 0.08 0.00 0.41 0.00 0.00 41.25 40.32 1qlf s ASN 24 CO 0.07 0.05 0.16 0.00 -1.51 0.00 0.00 177.10 175.87 1qlf s TYR 26 N 2.24 3.24 -0.32 0.00 5.04 0.24 0.01 117.35 127.80 1qlf s TYR 26 Ca 0.05 -0.58 -0.11 0.00 -2.44 0.00 0.00 57.07 53.98 1qlf s TYR 26 Cb -0.16 -2.56 -0.01 0.00 0.35 0.00 0.00 41.96 39.58 1qlf s TYR 26 CO -0.10 -0.57 0.18 0.08 -1.34 0.00 0.00 175.55 173.80 1qlf s VAL 27 N 1.67 4.88 0.31 3.14 1.01 -0.60 -1.62 120.40 129.19 1qlf s VAL 27 Ca 0.05 -0.32 0.05 0.00 0.00 0.00 0.00 61.98 61.76 1qlf s VAL 27 Cb -0.19 -3.48 -0.02 0.00 0.00 0.00 0.00 36.38 32.69 1qlf s VAL 27 CO 0.10 0.05 0.20 -1.54 0.00 0.00 0.00 175.10 173.90 1qlf n SER 28 N 5.03 0.06 -0.47 3.32 3.41 0.13 -0.89 113.62 124.22 1qlf n SER 28 Ca -0.13 -2.86 -0.06 0.00 -0.26 0.00 0.00 58.87 55.56 1qlf n SER 28 Cb 0.49 1.22 -0.03 0.00 -0.26 0.00 0.00 64.21 65.64 1qlf n SER 28 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1qlf n GLY 29 N -0.47 0.69 3.97 5.00 0.00 -0.65 0.12 105.19 113.84 1qlf n GLY 29 Ca 0.02 -0.11 -0.22 0.00 0.00 0.00 0.00 46.02 45.72 1qlf n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1qlf s PHE 30 N -1.76 3.37 -0.29 1.61 -0.71 -1.08 -4.46 117.98 114.65 1qlf s PHE 30 Ca 0.00 0.06 -0.19 0.00 -1.04 0.00 0.00 56.93 55.77 1qlf s PHE 30 Cb 0.00 -1.83 0.14 0.00 -1.21 0.00 0.00 43.02 40.13 1qlf s PHE 30 CO 0.00 0.17 1.02 -1.58 -1.34 0.00 0.00 175.22 173.50 1qlf s HIS 31 N -2.17 -0.51 0.99 3.49 2.46 -0.93 -0.22 115.29 118.41 1qlf s HIS 31 Ca 0.39 1.07 -0.17 0.00 0.47 0.00 0.00 55.06 56.82 1qlf s HIS 31 Cb -0.09 0.34 0.25 0.00 -0.13 0.00 0.00 32.58 32.95 1qlf s HIS 31 CO 0.32 -0.25 0.75 -0.35 -2.47 0.00 0.00 174.74 172.74 1qlf n PRO 32 N 3.20 -3.25 0.23 2.88 -0.04 -1.26 -0.69 135.00 136.07 1qlf n PRO 32 Ca -0.17 -1.22 0.14 0.00 -0.04 0.00 0.00 63.50 62.22 1qlf n PRO 32 Cb 0.57 -1.30 0.39 0.00 -0.04 0.00 0.00 33.50 33.11 1qlf n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1qlf h SER 33 N -2.68 0.00 -2.29 3.54 4.64 -1.99 -3.45 113.55 111.32 1qlf h SER 33 Ca -0.30 0.00 -0.56 0.00 -0.47 0.00 0.00 61.79 60.46 1qlf h SER 33 Cb 0.96 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 63.06 1qlf h SER 33 CO 0.19 0.00 1.31 -1.81 -0.87 0.00 0.00 176.83 175.65 1qlf s ASP 34 N -5.86 6.10 -0.05 4.97 1.11 -1.26 -4.94 116.67 116.74 1qlf s ASP 34 Ca 0.05 2.27 -0.14 0.00 0.18 0.00 0.00 52.55 54.92 1qlf s ASP 34 Cb 0.07 -2.52 0.03 0.00 1.07 0.00 0.00 42.92 41.56 1qlf s ASP 34 CO 0.61 -1.39 0.31 -0.51 1.18 0.00 0.00 175.17 175.37 1qlf s ILE 35 N 5.88 0.04 -0.13 0.77 2.07 -1.26 -4.56 121.20 124.01 1qlf s ILE 35 Ca 0.90 -0.32 0.02 0.00 -1.41 0.00 0.00 60.65 59.84 1qlf s ILE 35 Cb -0.37 -0.56 0.00 0.00 0.13 0.00 0.00 42.46 41.66 1qlf s ILE 35 CO 0.38 -0.18 -0.21 -0.70 -1.91 0.00 0.00 174.94 172.32 1qlf s GLU 36 N -0.84 3.09 -0.03 3.50 2.12 -0.37 -5.01 118.70 121.17 1qlf s GLU 36 Ca -0.09 -0.83 0.01 0.00 0.36 0.00 0.00 54.97 54.42 1qlf s GLU 36 Cb -0.04 -2.44 0.02 0.00 0.26 0.00 0.00 34.13 31.93 1qlf s GLU 36 CO 0.03 0.07 -0.02 0.08 -0.54 0.00 0.00 175.26 174.88 1qlf s VAL 37 N 0.63 0.33 0.06 3.70 1.01 -1.26 -0.97 120.40 123.89 1qlf s VAL 37 Ca -0.11 -0.04 0.03 0.00 0.00 0.00 0.00 61.98 61.86 1qlf s VAL 37 Cb -0.16 -0.36 -0.03 0.00 0.00 0.00 0.00 36.38 35.82 1qlf s VAL 37 CO 0.02 0.16 -0.10 -1.81 0.00 0.00 0.00 175.10 173.38 1qlf s ASP 38 N 0.71 1.16 -0.09 3.32 1.01 -0.45 -4.98 116.67 117.34 1qlf s ASP 38 Ca -0.08 -0.63 -0.03 0.00 0.71 0.00 0.00 52.55 52.53 1qlf s ASP 38 Cb -0.11 0.01 -0.03 0.00 1.01 0.00 0.00 42.92 43.80 1qlf s ASP 38 CO -0.01 -0.19 0.03 -0.76 0.21 0.00 0.00 175.17 174.44 1qlf s LEU 39 N -1.81 3.72 0.07 1.23 1.43 -1.26 -0.08 118.68 121.98 1qlf s LEU 39 Ca -0.05 0.19 0.10 0.00 -1.03 0.00 0.00 54.13 53.34 1qlf s LEU 39 Cb -0.08 -1.86 -0.03 0.00 0.03 0.00 0.00 46.19 44.24 1qlf s LEU 39 CO 0.01 0.38 -0.26 -0.76 0.23 0.00 0.00 176.35 175.94 1qlf s LEU 40 N -0.86 2.23 -0.19 1.79 1.43 0.25 -1.17 118.68 122.16 1qlf s LEU 40 Ca 0.13 -0.63 0.01 0.00 -1.03 0.00 0.00 54.13 52.61 1qlf s LEU 40 Cb -0.11 -1.28 0.03 0.00 0.03 0.00 0.00 46.19 44.86 1qlf s LEU 40 CO 0.03 0.23 -0.15 -0.75 0.23 0.00 0.00 176.35 175.94 1qlf s LYS 41 N -1.50 2.46 -1.45 1.70 2.20 -0.01 -1.79 119.74 121.35 1qlf s LYS 41 Ca 0.13 -0.87 -0.11 0.00 -0.36 0.00 0.00 55.97 54.75 1qlf s LYS 41 Cb -0.10 -2.49 0.08 0.00 -1.51 0.00 0.00 37.83 33.80 1qlf s LYS 41 CO 0.03 -0.34 0.72 0.09 -0.36 0.00 0.00 175.35 175.50 1qlf n ASN 42 N 4.63 -4.47 0.00 1.43 3.02 -0.06 -1.09 115.26 118.72 1qlf n ASN 42 Ca -0.17 -0.57 0.00 0.00 -0.03 0.00 0.00 54.58 53.81 1qlf n ASN 42 Cb 0.48 -3.63 0.00 0.00 -0.61 0.00 0.00 39.78 36.02 1qlf n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1qlf n GLY 43 N -1.44 0.88 3.52 7.41 0.00 -1.26 -5.04 105.19 109.26 1qlf n GLY 43 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 1qlf n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1qlf s GLU 44 N -0.18 2.55 0.21 1.61 0.41 -0.25 -5.03 118.70 118.02 1qlf s GLU 44 Ca 0.00 -0.67 -0.32 0.00 -0.41 0.00 0.00 54.97 53.57 1qlf s GLU 44 Cb 0.00 -2.44 -0.11 0.00 -1.78 0.00 0.00 34.13 29.79 1qlf s GLU 44 CO 0.00 0.63 1.66 0.50 -0.49 0.00 0.00 175.26 177.55 1qlf s ARG 45 N -0.89 4.15 -0.03 1.61 3.52 -1.26 -0.83 118.95 125.22 1qlf s ARG 45 Ca 0.13 2.53 -0.24 0.00 -0.13 0.00 0.00 55.73 58.01 1qlf s ARG 45 Cb -0.11 -3.09 -0.04 0.00 -1.56 0.00 0.00 34.95 30.15 1qlf s ARG 45 CO 0.02 -0.69 0.73 0.42 -0.81 0.00 0.00 175.30 174.97 1qlf s ILE 46 N 0.98 4.96 -0.04 4.11 1.01 -0.32 -4.89 121.20 127.02 1qlf s ILE 46 Ca 0.72 1.52 -0.23 0.00 0.00 0.00 0.00 60.65 62.66 1qlf s ILE 46 Cb -0.48 -4.07 -0.17 0.00 0.01 0.00 0.00 42.46 37.76 1qlf s ILE 46 CO 0.34 0.28 1.00 -0.33 0.00 0.00 0.00 174.94 176.23 1qlf h GLU 47 N 6.46 -0.20 -3.47 2.79 4.39 -1.93 -3.39 114.58 119.22 1qlf h GLU 47 Ca -0.42 0.01 -0.69 0.00 0.34 0.00 0.00 59.36 58.60 1qlf h GLU 47 Cb 1.20 0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 29.89 1qlf h GLU 47 CO 0.74 0.23 3.49 0.36 -1.16 0.00 0.00 179.01 182.67 1qlf n LYS 48 N -4.94 3.32 -4.67 2.33 0.00 -1.26 -4.91 118.16 108.02 1qlf n LYS 48 Ca -0.08 -2.42 -0.33 0.00 -0.00 0.00 0.00 58.31 55.48 1qlf n LYS 48 Cb 0.27 -3.03 -0.16 0.00 -0.00 0.00 0.00 35.03 32.11 1qlf n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1qlf s VAL 49 N 2.59 2.38 0.42 0.58 1.01 -1.26 -4.80 120.40 121.31 1qlf s VAL 49 Ca 0.59 -0.88 0.08 0.00 0.00 0.00 0.00 61.98 61.77 1qlf s VAL 49 Cb 0.16 -1.97 0.00 0.00 0.00 0.00 0.00 36.38 34.57 1qlf s VAL 49 CO -0.07 0.53 0.51 -1.61 0.00 0.00 0.00 175.10 174.46 1qlf s GLU 50 N 0.74 2.72 0.13 2.72 2.02 -0.93 -4.94 118.70 121.16 1qlf s GLU 50 Ca -0.08 -1.35 -0.17 0.00 0.02 0.00 0.00 54.97 53.39 1qlf s GLU 50 Cb -0.16 -2.63 0.04 0.00 0.10 0.00 0.00 34.13 31.49 1qlf s GLU 50 CO 0.00 -0.25 0.44 -3.38 0.02 0.00 0.00 175.26 172.09 1qlf s HIS 51 N -2.40 -0.27 0.90 1.61 -3.43 -1.26 -0.74 115.29 109.70 1qlf s HIS 51 Ca 0.53 -0.01 -0.12 0.00 -0.80 0.00 0.00 55.06 54.65 1qlf s HIS 51 Cb -0.08 0.31 0.13 0.00 -1.43 0.00 0.00 32.58 31.52 1qlf s HIS 51 CO 0.31 -0.72 1.13 -1.54 -2.00 0.00 0.00 174.74 171.92 1qlf s SER 52 N -2.76 3.57 0.20 7.38 1.04 -0.17 -4.97 113.70 117.99 1qlf s SER 52 Ca 0.02 1.01 -0.19 0.00 0.48 0.00 0.00 55.95 57.27 1qlf s SER 52 Cb 0.01 -1.60 -0.08 0.00 0.10 0.00 0.00 66.02 64.45 1qlf s SER 52 CO -0.12 -2.52 0.69 -1.81 0.98 0.00 0.00 173.24 170.47 1qlf s ASP 53 N -3.99 7.03 0.14 7.02 1.01 -1.26 -4.66 116.67 121.95 1qlf s ASP 53 Ca 0.64 1.36 -0.29 0.00 0.71 0.00 0.00 52.55 54.97 1qlf s ASP 53 Cb -0.15 -2.40 -0.16 0.00 1.01 0.00 0.00 42.92 41.22 1qlf s ASP 53 CO 0.54 0.06 0.61 -0.11 0.21 0.00 0.00 175.17 176.48 1qlf n LEU 54 N 0.81 -0.85 -3.95 1.23 7.94 -1.26 -4.93 117.00 115.98 1qlf n LEU 54 Ca -0.03 1.05 -0.10 0.00 -1.11 0.00 0.00 56.01 55.82 1qlf n LEU 54 Cb 0.51 -0.87 -0.03 0.00 0.53 0.00 0.00 43.42 43.56 1qlf n LEU 54 CO 0.43 -2.50 0.30 -0.44 -1.11 0.00 0.00 177.39 174.08 1qlf s SER 55 N -0.68 0.11 0.19 1.96 0.01 -1.21 -5.03 113.70 109.05 1qlf s SER 55 Ca 0.66 -1.03 -0.10 0.00 1.31 0.00 0.00 55.95 56.78 1qlf s SER 55 Cb -0.94 0.69 -0.01 0.00 0.21 0.00 0.00 66.02 65.97 1qlf s SER 55 CO 0.52 -1.34 0.34 0.72 0.41 0.00 0.00 173.24 173.89 1qlf s PHE 56 N -3.42 0.42 0.29 2.43 -0.12 -1.26 -1.46 117.98 114.86 1qlf s PHE 56 Ca 0.20 -0.76 0.03 0.00 -0.05 0.00 0.00 56.93 56.35 1qlf s PHE 56 Cb -0.03 -0.00 0.03 0.00 -0.63 0.00 0.00 43.02 42.39 1qlf s PHE 56 CO 0.11 -0.80 0.28 0.43 -0.05 0.00 0.00 175.22 175.19 1qlf n SER 57 N -0.27 1.68 -0.34 1.98 7.64 -0.33 -4.94 113.62 119.04 1qlf n SER 57 Ca -0.05 -1.94 0.08 0.00 1.01 0.00 0.00 58.87 57.97 1qlf n SER 57 Cb 0.63 -0.08 0.25 0.00 -1.01 0.00 0.00 64.21 64.00 1qlf n SER 57 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 1qlf h LYS 58 N 0.00 0.83 -0.03 1.43 1.57 -2.03 0.75 116.57 119.09 1qlf h LYS 58 Ca -0.17 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.56 1qlf h LYS 58 Cb 0.66 -0.19 0.00 0.00 0.08 0.00 0.00 32.23 32.79 1qlf h LYS 58 CO 0.26 0.55 0.00 -0.40 -0.57 0.00 0.00 179.45 179.29 1qlf n ASP 59 N -4.71 0.15 0.00 0.86 5.75 -1.26 -4.87 116.55 112.47 1qlf n ASP 59 Ca 0.19 -1.92 0.00 0.00 -0.01 0.00 0.00 54.79 53.05 1qlf n ASP 59 Cb 0.42 -0.02 0.00 0.00 -1.03 0.00 0.00 41.12 40.49 1qlf n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1qlf n TRP 60 N -0.46 0.00 -2.36 2.11 7.02 0.25 -5.01 117.44 119.00 1qlf n TRP 60 Ca 0.03 0.00 -0.39 0.00 -1.02 0.00 0.00 57.50 56.12 1qlf n TRP 60 Cb 0.03 -0.23 -0.03 0.00 -2.42 0.00 0.00 31.31 28.66 1qlf n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1qlf s SER 61 N -3.36 6.74 0.50 -0.99 1.04 -1.26 -4.62 113.70 111.75 1qlf s SER 61 Ca 0.00 2.31 -0.14 0.00 0.48 0.00 0.00 55.95 58.60 1qlf s SER 61 Cb 0.00 -2.61 -0.07 0.00 0.10 0.00 0.00 66.02 63.44 1qlf s SER 61 CO 0.00 -0.52 0.93 -0.36 0.98 0.00 0.00 173.24 174.27 1qlf s PHE 62 N -1.38 3.48 -0.13 5.02 0.08 0.70 -1.18 117.98 124.57 1qlf s PHE 62 Ca 0.54 1.32 -0.13 0.00 0.12 0.00 0.00 56.93 58.77 1qlf s PHE 62 Cb -0.30 -2.68 0.04 0.00 -0.57 0.00 0.00 43.02 39.50 1qlf s PHE 62 CO 0.38 -0.34 0.37 1.52 -0.10 0.00 0.00 175.22 177.06 1qlf s TYR 63 N -2.63 -0.40 0.12 0.36 -0.85 -0.54 -1.64 117.35 111.77 1qlf s TYR 63 Ca 0.56 0.96 0.02 0.00 -0.52 0.00 0.00 57.07 58.09 1qlf s TYR 63 Cb -0.10 0.14 -0.04 0.00 0.38 0.00 0.00 41.96 42.34 1qlf s TYR 63 CO 0.34 -0.21 -0.05 -0.51 -1.52 0.00 0.00 175.55 173.60 1qlf s LEU 64 N 0.09 2.40 -0.14 -3.49 1.43 -0.06 -3.29 118.68 115.62 1qlf s LEU 64 Ca -0.01 -1.05 -0.01 0.00 -1.03 0.00 0.00 54.13 52.03 1qlf s LEU 64 Cb -0.03 -0.06 0.03 0.00 0.03 0.00 0.00 46.19 46.17 1qlf s LEU 64 CO 0.01 -0.50 -0.06 -0.22 0.23 0.00 0.00 176.35 175.81 1qlf s LEU 65 N -3.07 1.35 -0.12 1.79 2.96 -1.26 -1.55 118.68 118.77 1qlf s LEU 65 Ca 0.15 -0.48 -0.07 0.00 -0.22 0.00 0.00 54.13 53.51 1qlf s LEU 65 Cb 0.06 -0.84 -0.04 0.00 0.50 0.00 0.00 46.19 45.86 1qlf s LEU 65 CO -0.03 -0.16 0.13 -0.31 -1.32 0.00 0.00 176.35 174.67 1qlf s TYR 66 N 1.69 3.57 0.08 5.38 1.51 0.10 -1.00 117.35 128.69 1qlf s TYR 66 Ca 0.03 0.51 -0.16 0.00 -1.01 0.00 0.00 57.07 56.44 1qlf s TYR 66 Cb -0.14 -1.94 0.03 0.00 -0.11 0.00 0.00 41.96 39.80 1qlf s TYR 66 CO -0.08 0.71 0.38 1.52 -1.11 0.00 0.00 175.55 176.97 1qlf s TYR 67 N -0.98 -0.19 0.01 2.71 -0.85 0.08 -0.28 117.35 117.86 1qlf s TYR 67 Ca 0.15 -0.02 -0.15 0.00 -0.52 0.00 0.00 57.07 56.53 1qlf s TYR 67 Cb -0.12 0.20 0.02 0.00 0.38 0.00 0.00 41.96 42.44 1qlf s TYR 67 CO 0.04 -0.62 0.32 0.99 -1.52 0.00 0.00 175.55 174.76 1qlf s THR 68 N -3.18 0.07 0.14 -3.49 2.01 -0.47 -2.18 115.64 108.54 1qlf s THR 68 Ca -0.01 -0.55 -0.26 0.00 0.31 0.00 0.00 61.69 61.19 1qlf s THR 68 Cb 0.01 -0.79 -0.07 0.00 0.01 0.00 0.00 72.50 71.66 1qlf s THR 68 CO -0.07 -0.30 0.79 -0.70 -0.69 0.00 0.00 174.62 173.64 1qlf s GLU 69 N -1.93 4.57 0.15 4.92 -6.30 -1.26 0.21 118.70 119.06 1qlf s GLU 69 Ca -0.09 1.17 -0.24 0.00 -2.50 0.00 0.00 54.97 53.31 1qlf s GLU 69 Cb -0.03 -3.29 0.07 0.00 0.00 0.00 0.00 34.13 30.88 1qlf s GLU 69 CO 0.01 0.49 0.65 -0.59 0.02 0.00 0.00 175.26 175.84 1qlf s PHE 70 N -0.86 -0.48 -0.31 5.30 -0.71 -0.50 -4.86 117.98 115.55 1qlf s PHE 70 Ca 0.37 0.26 0.00 0.00 -1.04 0.00 0.00 56.93 56.52 1qlf s PHE 70 Cb -0.23 0.57 0.07 0.00 -1.21 0.00 0.00 43.02 42.22 1qlf s PHE 70 CO 0.26 -0.84 0.01 0.99 -1.34 0.00 0.00 175.22 174.30 1qlf s THR 71 N -3.67 2.73 0.40 -4.49 2.01 -1.26 -0.17 115.64 111.17 1qlf s THR 71 Ca 0.03 -1.70 -0.27 0.00 0.31 0.00 0.00 61.69 60.06 1qlf s THR 71 Cb -0.01 -2.69 -0.10 0.00 0.01 0.00 0.00 72.50 69.70 1qlf s THR 71 CO -0.11 -0.25 1.40 -2.65 -0.69 0.00 0.00 174.62 172.32 1qlf n PRO 72 N 4.51 2.35 -4.42 4.92 -0.02 -1.26 -4.75 135.00 136.33 1qlf n PRO 72 Ca -0.09 0.83 -0.20 0.00 -2.02 0.00 0.00 63.50 62.01 1qlf n PRO 72 Cb 0.42 -2.55 -0.11 0.00 -0.02 0.00 0.00 33.50 31.25 1qlf n PRO 72 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 1qlf s THR 73 N -1.15 1.11 0.12 3.45 -4.23 -1.26 -1.32 115.64 112.37 1qlf s THR 73 Ca 0.57 -2.01 -0.13 0.00 -1.18 0.00 0.00 61.69 58.94 1qlf s THR 73 Cb -0.49 -2.71 -0.06 0.00 1.34 0.00 0.00 72.50 70.58 1qlf s THR 73 CO 0.61 -0.05 1.46 -0.08 -0.54 0.00 0.00 174.62 176.02 1qlf h GLU 74 N 2.20 0.80 0.00 3.99 4.81 -1.98 -3.33 114.58 121.07 1qlf h GLU 74 Ca -0.40 -0.41 0.00 0.00 -0.13 0.00 0.00 59.36 58.42 1qlf h GLU 74 Cb 1.24 0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.63 1qlf h GLU 74 CO 0.68 1.04 -0.97 1.63 -0.73 0.00 0.00 179.01 180.66 1qlf n LYS 75 N -4.20 0.24 -2.26 1.92 5.02 -1.26 -4.89 118.16 112.73 1qlf n LYS 75 Ca -0.03 -0.00 -0.42 0.00 -2.02 0.00 0.00 58.31 55.84 1qlf n LYS 75 Cb 0.48 -1.58 -0.03 0.00 -0.02 0.00 0.00 35.03 33.89 1qlf n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 1qlf s ASP 76 N -3.77 6.88 -0.22 4.39 1.01 -1.25 -4.99 116.67 118.72 1qlf s ASP 76 Ca 0.05 2.06 -0.09 0.00 0.71 0.00 0.00 52.55 55.28 1qlf s ASP 76 Cb 0.15 -2.56 -0.04 0.00 1.01 0.00 0.00 42.92 41.48 1qlf s ASP 76 CO 0.80 -0.70 0.10 -1.61 0.21 0.00 0.00 175.17 173.97 1qlf s GLU 77 N 2.39 3.93 0.20 8.23 2.02 -1.26 -4.73 118.70 129.49 1qlf s GLU 77 Ca 0.63 -0.35 0.07 0.00 0.02 0.00 0.00 54.97 55.33 1qlf s GLU 77 Cb -0.30 -3.37 -0.04 0.00 0.10 0.00 0.00 34.13 30.52 1qlf s GLU 77 CO 0.26 0.07 0.09 0.71 0.02 0.00 0.00 175.26 176.41 1qlf s TYR 78 N 0.97 2.99 0.24 1.61 1.51 -1.26 -0.88 117.35 122.52 1qlf s TYR 78 Ca 0.05 -0.10 -0.21 0.00 -1.01 0.00 0.00 57.07 55.80 1qlf s TYR 78 Cb -0.14 -1.40 0.03 0.00 -0.11 0.00 0.00 41.96 40.35 1qlf s TYR 78 CO 0.03 0.53 0.68 0.00 -1.11 0.00 0.00 175.55 175.68 1qlf s ALA 79 N -1.91 -1.31 -0.01 3.71 0.00 -0.74 -0.37 121.76 121.13 1qlf s ALA 79 Ca 0.30 -0.09 0.07 0.00 0.00 0.00 0.00 51.96 52.24 1qlf s ALA 79 Cb -0.09 0.86 -0.02 0.00 0.00 0.00 0.00 23.12 23.88 1qlf s ALA 79 CO 0.22 -0.96 -0.22 0.00 0.00 0.00 0.00 175.76 174.80 1qlf s ARG 81 N -0.58 2.31 -0.07 0.00 3.52 0.89 -0.98 118.95 124.04 1qlf s ARG 81 Ca 0.08 -0.57 0.05 0.00 -0.13 0.00 0.00 55.73 55.16 1qlf s ARG 81 Cb -0.08 -2.06 -0.01 0.00 -1.56 0.00 0.00 34.95 31.24 1qlf s ARG 81 CO -0.01 -0.17 -0.22 0.08 -0.81 0.00 0.00 175.30 174.17 1qlf s VAL 82 N 1.30 2.30 0.00 7.11 1.01 0.01 -1.34 120.40 130.79 1qlf s VAL 82 Ca 0.01 -0.97 0.06 0.00 0.00 0.00 0.00 61.98 61.08 1qlf s VAL 82 Cb -0.14 -1.87 -0.02 0.00 0.00 0.00 0.00 36.38 34.36 1qlf s VAL 82 CO -0.08 0.56 -0.18 0.21 0.00 0.00 0.00 175.10 175.62 1qlf s ASN 83 N -0.07 2.17 -0.03 3.32 3.84 -0.15 -0.17 114.94 123.85 1qlf s ASN 83 Ca -0.06 -0.38 -0.29 0.00 0.21 0.00 0.00 52.86 52.34 1qlf s ASN 83 Cb -0.14 -0.22 0.09 0.00 -0.55 0.00 0.00 41.25 40.43 1qlf s ASN 83 CO 0.05 0.19 0.80 -2.28 -2.79 0.00 0.00 177.10 173.06 1qlf s HIS 84 N -0.55 -0.49 0.37 0.43 5.65 -1.26 -1.24 115.29 118.21 1qlf s HIS 84 Ca 0.07 0.63 0.14 0.00 0.25 0.00 0.00 55.06 56.14 1qlf s HIS 84 Cb -0.07 0.48 0.97 0.00 -1.18 0.00 0.00 32.58 32.77 1qlf s HIS 84 CO 0.00 -0.57 1.80 -0.24 -0.65 0.00 0.00 174.74 175.08 1qlf h VAL 85 N 2.45 0.64 0.00 0.89 3.04 -1.96 0.14 116.25 121.45 1qlf h VAL 85 Ca -0.25 -0.18 0.00 0.00 -1.01 0.00 0.00 66.70 65.26 1qlf h VAL 85 Cb 1.20 0.07 0.00 0.00 -2.01 0.00 0.00 31.29 30.55 1qlf h VAL 85 CO 0.35 0.10 0.00 0.35 -1.01 0.00 0.00 177.57 177.35 1qlf n THR 86 N -4.63 0.99 -3.94 3.17 -2.24 -1.26 -4.66 114.28 101.72 1qlf n THR 86 Ca 0.22 0.25 -0.35 0.00 -2.27 0.00 0.00 64.05 61.90 1qlf n THR 86 Cb 0.70 -1.02 -0.10 0.00 -2.10 0.00 0.00 70.33 67.81 1qlf n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1qlf s LEU 87 N -2.90 3.83 0.48 3.22 1.43 0.48 -4.94 118.68 120.28 1qlf s LEU 87 Ca 0.08 0.06 0.31 0.00 -1.03 0.00 0.00 54.13 53.55 1qlf s LEU 87 Cb 0.09 -1.98 1.29 0.00 0.03 0.00 0.00 46.19 45.61 1qlf s LEU 87 CO 0.23 0.14 1.92 0.77 0.23 0.00 0.00 176.35 179.65 1qlf h SER 88 N 6.93 0.00 -4.77 2.29 4.64 -1.84 -3.44 113.55 117.36 1qlf h SER 88 Ca -0.37 0.00 0.03 0.00 -0.47 0.00 0.00 61.79 60.97 1qlf h SER 88 Cb 1.17 0.00 -0.16 0.00 -0.31 0.00 0.00 62.40 63.10 1qlf h SER 88 CO 0.69 0.00 0.34 0.00 -0.87 0.00 0.00 176.83 176.99 1qlf s GLN 89 N -3.59 1.00 -0.05 4.77 -2.07 -1.26 -5.13 119.66 113.32 1qlf s GLN 89 Ca 0.02 -0.18 -0.39 0.00 -1.82 0.00 0.00 55.36 52.99 1qlf s GLN 89 Cb 0.09 0.46 -0.17 0.00 -1.09 0.00 0.00 33.01 32.30 1qlf s GLN 89 CO 0.51 -0.40 1.39 -2.30 -1.32 0.00 0.00 175.29 173.17 1qlf n PRO 90 N 0.08 0.82 -3.41 9.60 -0.02 -1.26 -4.93 135.00 135.88 1qlf n PRO 90 Ca -0.14 0.30 -0.41 0.00 -2.02 0.00 0.00 63.50 61.23 1qlf n PRO 90 Cb 0.61 -1.91 -0.09 0.00 -0.02 0.00 0.00 33.50 32.09 1qlf n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1qlf s LYS 91 N 1.22 3.54 -0.16 -0.52 2.47 0.76 -4.90 119.74 122.15 1qlf s LYS 91 Ca 0.90 -0.45 -0.06 0.00 -1.56 0.00 0.00 55.97 54.80 1qlf s LYS 91 Cb -1.09 -3.81 -0.04 0.00 -1.46 0.00 0.00 37.83 31.43 1qlf s LYS 91 CO 0.56 -0.53 0.06 0.42 0.16 0.00 0.00 175.35 176.01 1qlf s ILE 92 N 1.99 4.74 -0.14 5.43 1.01 -1.26 -0.80 121.20 132.17 1qlf s ILE 92 Ca 0.11 -0.06 0.01 0.00 0.00 0.00 0.00 60.65 60.72 1qlf s ILE 92 Cb -0.17 -3.11 0.02 0.00 0.01 0.00 0.00 42.46 39.21 1qlf s ILE 92 CO 0.12 0.50 -0.16 -0.69 0.00 0.00 0.00 174.94 174.70 1qlf s VAL 93 N 0.03 1.67 0.32 2.92 1.01 -0.15 -4.98 120.40 121.23 1qlf s VAL 93 Ca 0.05 -0.72 -0.27 0.00 0.00 0.00 0.00 61.98 61.04 1qlf s VAL 93 Cb -0.12 -1.53 -0.09 0.00 0.00 0.00 0.00 36.38 34.63 1qlf s VAL 93 CO 0.01 0.48 1.00 -0.54 0.00 0.00 0.00 175.10 176.05 1qlf s LYS 94 N 1.21 4.54 0.18 2.72 1.02 -1.26 -1.31 119.74 126.85 1qlf s LYS 94 Ca -0.00 1.50 -0.30 0.00 0.02 0.00 0.00 55.97 57.19 1qlf s LYS 94 Cb -0.14 -2.91 -0.08 0.00 -0.52 0.00 0.00 37.83 34.19 1qlf s LYS 94 CO -0.07 0.21 1.17 -0.46 -0.92 0.00 0.00 175.35 175.28 1qlf s TRP 95 N -1.45 3.47 -0.43 3.18 -0.00 0.51 -4.87 118.94 119.34 1qlf s TRP 95 Ca 0.49 1.48 0.02 0.00 -0.00 0.00 0.00 56.10 58.09 1qlf s TRP 95 Cb -0.24 -3.38 0.13 0.00 -0.00 0.00 0.00 33.47 29.98 1qlf s TRP 95 CO 0.30 -1.02 0.23 0.34 -0.00 0.00 0.00 176.95 176.80 1qlf s ASP 96 N 0.04 3.66 0.32 5.86 2.15 -1.26 -4.73 116.67 122.70 1qlf s ASP 96 Ca 0.52 -2.57 0.05 0.00 0.43 0.00 0.00 52.55 50.97 1qlf s ASP 96 Cb -0.32 -1.02 0.68 0.00 -0.30 0.00 0.00 42.92 41.97 1qlf s ASP 96 CO 0.36 -0.27 1.85 0.08 -0.17 0.00 0.00 175.17 177.01 1qlf h ARG 97 N 6.80 0.82 -0.75 4.34 0.11 -1.94 -2.08 114.38 121.68 1qlf h ARG 97 Ca -0.01 -0.05 0.00 0.00 0.10 0.00 0.00 59.98 60.02 1qlf h ARG 97 Cb 0.93 -0.19 0.00 0.00 1.11 0.00 0.00 29.97 31.83 1qlf h ARG 97 CO 0.48 0.54 0.00 -0.25 0.10 0.00 0.00 179.97 180.84 1qlf n ASP 98 N -4.60 2.66 0.00 0.08 8.00 -1.26 -4.85 116.55 116.57 1qlf n ASP 98 Ca 0.19 -2.31 0.05 0.00 0.71 0.00 0.00 54.79 53.42 1qlf n ASP 98 Cb 0.42 -0.51 0.27 0.00 -0.02 0.00 0.00 41.12 41.28 1qlf n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61