#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xiw s THR 13 N 0.00 4.53 0.61 5.09 2.01 -1.26 -5.11 115.64 121.51 1xiw s THR 13 Ca 0.00 -1.09 -0.11 0.00 0.31 0.00 0.00 61.69 60.80 1xiw s THR 13 Cb 0.00 -3.33 -0.04 0.00 0.01 0.00 0.00 72.50 69.14 1xiw s THR 13 CO 0.00 -0.13 1.02 -2.84 -0.69 0.00 0.00 174.62 171.98 1xiw s PRO 14 N -3.18 3.61 0.45 4.92 0.02 -1.26 -4.61 135.00 134.94 1xiw s PRO 14 Ca 0.31 0.73 -0.24 0.00 0.02 0.00 0.00 61.00 61.83 1xiw s PRO 14 Cb -0.10 -2.10 -0.07 0.00 0.02 0.00 0.00 34.50 32.25 1xiw s PRO 14 CO 0.24 -0.54 1.24 0.71 -0.33 0.00 0.00 177.00 178.32 1xiw s TYR 15 N -3.14 2.78 -0.12 6.54 2.02 -1.26 -4.38 117.35 119.80 1xiw s TYR 15 Ca 0.55 1.47 -0.17 0.00 -0.37 0.00 0.00 57.07 58.55 1xiw s TYR 15 Cb -0.11 -3.55 -0.04 0.00 -0.40 0.00 0.00 41.96 37.86 1xiw s TYR 15 CO 0.53 -1.91 0.42 0.21 -1.57 0.00 0.00 175.55 173.22 1xiw s LYS 16 N -2.52 4.28 -0.25 -0.62 2.20 -0.52 -4.93 119.74 117.37 1xiw s LYS 16 Ca 0.62 0.34 0.02 0.00 -0.36 0.00 0.00 55.97 56.59 1xiw s LYS 16 Cb -0.34 -3.41 0.05 0.00 -1.51 0.00 0.00 37.83 32.62 1xiw s LYS 16 CO 0.42 0.23 -0.12 0.08 -0.36 0.00 0.00 175.35 175.60 1xiw s VAL 17 N 0.43 2.19 -0.32 4.02 1.01 -1.26 -1.28 120.40 125.19 1xiw s VAL 17 Ca 0.23 -1.52 -0.03 0.00 0.00 0.00 0.00 61.98 60.66 1xiw s VAL 17 Cb -0.15 -2.23 0.05 0.00 0.00 0.00 0.00 36.38 34.05 1xiw s VAL 17 CO 0.09 0.06 0.05 -0.55 0.00 0.00 0.00 175.10 174.74 1xiw s SER 18 N 1.14 5.05 -0.28 3.32 0.15 -0.14 -5.00 113.70 117.94 1xiw s SER 18 Ca -0.07 -1.31 -0.03 0.00 0.70 0.00 0.00 55.95 55.24 1xiw s SER 18 Cb -0.19 -1.77 0.03 0.00 -1.71 0.00 0.00 66.02 62.38 1xiw s SER 18 CO -0.06 -0.31 -0.00 -0.63 1.20 0.00 0.00 173.24 173.44 1xiw s ILE 19 N 1.28 3.24 -0.09 6.45 1.01 -1.26 -0.14 121.20 131.70 1xiw s ILE 19 Ca -0.03 -1.00 -0.03 0.00 0.00 0.00 0.00 60.65 59.59 1xiw s ILE 19 Cb -0.20 -2.70 0.04 0.00 0.01 0.00 0.00 42.46 39.61 1xiw s ILE 19 CO -0.00 0.09 0.07 -0.55 0.00 0.00 0.00 174.94 174.54 1xiw s SER 20 N 1.36 1.57 1.71 3.58 0.15 -0.70 -5.04 113.70 116.34 1xiw s SER 20 Ca -0.00 -0.16 0.00 0.00 0.70 0.00 0.00 55.95 56.49 1xiw s SER 20 Cb -0.17 -0.20 0.00 0.00 -1.71 0.00 0.00 66.02 63.94 1xiw s SER 20 CO -0.02 -0.28 0.00 0.61 1.20 0.00 0.00 173.24 174.75 1xiw n GLY 21 N 5.28 3.37 1.01 9.45 0.00 -1.26 -2.15 105.19 120.89 1xiw n GLY 21 Ca -0.05 -0.12 0.10 0.00 0.00 0.00 0.00 46.02 45.96 1xiw n GLY 21 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1xiw n THR 22 N 0.00 0.60 -4.76 2.61 -2.24 -1.26 -4.75 114.28 104.48 1xiw n THR 22 Ca 0.00 -0.80 -0.33 0.00 -2.27 0.00 0.00 64.05 60.65 1xiw n THR 22 Cb 0.00 0.87 -0.14 0.00 -2.10 0.00 0.00 70.33 68.96 1xiw n THR 22 CO 0.00 0.00 0.00 -0.89 -0.57 0.00 0.00 175.07 173.61 1xiw s THR 23 N -1.27 3.17 -0.15 4.28 2.01 -0.91 -1.09 115.64 121.67 1xiw s THR 23 Ca 0.34 -0.64 -0.03 0.00 0.31 0.00 0.00 61.69 61.67 1xiw s THR 23 Cb 0.20 -2.31 -0.02 0.00 0.01 0.00 0.00 72.50 70.37 1xiw s THR 23 CO 0.27 0.54 -0.06 -0.69 -0.69 0.00 0.00 174.62 173.99 1xiw s VAL 24 N 0.05 3.68 -0.16 3.82 1.01 -0.30 -1.72 120.40 126.79 1xiw s VAL 24 Ca -0.04 -0.43 0.01 0.00 0.00 0.00 0.00 61.98 61.51 1xiw s VAL 24 Cb -0.14 -2.60 0.02 0.00 0.00 0.00 0.00 36.38 33.65 1xiw s VAL 24 CO 0.04 0.50 -0.16 -0.63 0.00 0.00 0.00 175.10 174.85 1xiw s ILE 25 N 0.42 1.73 -0.08 2.22 1.01 0.80 -0.08 121.20 127.21 1xiw s ILE 25 Ca -0.05 -0.73 -0.03 0.00 0.00 0.00 0.00 60.65 59.83 1xiw s ILE 25 Cb -0.15 -1.60 -0.04 0.00 0.01 0.00 0.00 42.46 40.69 1xiw s ILE 25 CO 0.03 0.49 0.06 -0.76 0.00 0.00 0.00 174.94 174.76 1xiw s LEU 26 N 1.39 3.91 -0.12 2.97 1.43 -0.20 -0.97 118.68 127.10 1xiw s LEU 26 Ca 0.04 0.26 0.02 0.00 -1.03 0.00 0.00 54.13 53.42 1xiw s LEU 26 Cb -0.13 -1.99 0.01 0.00 0.03 0.00 0.00 46.19 44.12 1xiw s LEU 26 CO -0.11 0.37 -0.16 -0.89 0.23 0.00 0.00 176.35 175.79 1xiw s THR 27 N -0.99 1.62 0.42 5.49 2.01 -0.40 -0.47 115.64 123.32 1xiw s THR 27 Ca 0.16 -0.71 -0.26 0.00 0.31 0.00 0.00 61.69 61.18 1xiw s THR 27 Cb -0.12 -1.48 -0.09 0.00 0.01 0.00 0.00 72.50 70.82 1xiw s THR 27 CO 0.05 0.47 1.43 0.00 -0.69 0.00 0.00 174.62 175.88 1xiw h PRO 29 N 2.59 -0.59 0.00 0.00 0.13 -1.82 -3.46 132.00 128.86 1xiw h PRO 29 Ca -0.51 0.04 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 1xiw h PRO 29 Cb 1.25 0.13 0.00 0.00 0.13 0.00 0.00 31.00 32.52 1xiw h PRO 29 CO 0.62 -0.39 0.00 1.04 -0.23 0.00 0.00 178.00 179.04 1xiw n GLN 30 N -3.69 3.84 -2.83 0.86 6.02 -1.26 -4.83 117.38 115.49 1xiw n GLN 30 Ca -0.08 0.00 -0.17 0.00 -0.01 0.00 0.00 57.00 56.74 1xiw n GLN 30 Cb 0.24 0.00 0.03 0.00 1.02 0.00 0.00 30.24 31.53 1xiw n GLN 30 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 177.06 176.71 1xiw n TYR 31 N 0.00 -1.49 -1.74 1.08 4.01 -1.26 -4.95 117.16 112.81 1xiw n TYR 31 Ca 0.00 0.40 -0.42 0.00 -0.16 0.00 0.00 57.90 57.72 1xiw n TYR 31 Cb 0.00 -3.67 -0.01 0.00 -0.31 0.00 0.00 39.34 35.35 1xiw n TYR 31 CO 0.00 0.00 0.00 -0.35 -0.46 0.00 0.00 176.86 176.05 1xiw n PRO 32 N -3.24 2.56 -0.07 -0.72 -0.04 -1.26 -1.43 135.00 130.80 1xiw n PRO 32 Ca -0.09 0.91 0.00 0.00 -0.04 0.00 0.00 63.50 64.28 1xiw n PRO 32 Cb 0.59 -2.65 0.00 0.00 -0.04 0.00 0.00 33.50 31.41 1xiw n PRO 32 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1xiw n GLY 33 N 1.72 1.13 3.73 0.55 0.00 -1.26 -5.04 105.19 106.00 1xiw n GLY 33 Ca 0.07 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.79 1xiw n GLY 33 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1xiw s SER 34 N -2.85 5.25 0.44 1.61 0.01 -0.51 -5.09 113.70 112.56 1xiw s SER 34 Ca 0.00 -0.10 -0.23 0.00 1.31 0.00 0.00 55.95 56.92 1xiw s SER 34 Cb 0.00 -1.32 -0.08 0.00 0.21 0.00 0.00 66.02 64.83 1xiw s SER 34 CO 0.00 0.17 1.16 -0.70 0.41 0.00 0.00 173.24 174.28 1xiw s GLU 35 N -2.35 3.85 -0.01 12.44 2.12 -1.26 -4.90 118.70 128.58 1xiw s GLU 35 Ca 0.27 1.78 0.07 0.00 0.36 0.00 0.00 54.97 57.45 1xiw s GLU 35 Cb -0.12 -2.48 -0.02 0.00 0.26 0.00 0.00 34.13 31.77 1xiw s GLU 35 CO 0.20 -0.48 -0.23 0.42 -0.54 0.00 0.00 175.26 174.63 1xiw s ILE 36 N -1.52 2.36 0.21 -3.70 -1.09 -1.26 -1.54 121.20 114.66 1xiw s ILE 36 Ca 0.62 -1.07 0.09 0.00 -2.23 0.00 0.00 60.65 58.06 1xiw s ILE 36 Cb -0.29 -1.87 -0.05 0.00 -1.58 0.00 0.00 42.46 38.67 1xiw s ILE 36 CO 0.35 0.53 -0.18 -0.76 -1.23 0.00 0.00 174.94 173.65 1xiw s LEU 37 N -0.80 2.51 0.11 2.97 1.43 0.19 -4.94 118.68 120.15 1xiw s LEU 37 Ca 0.11 -0.95 0.04 0.00 -1.03 0.00 0.00 54.13 52.30 1xiw s LEU 37 Cb -0.10 -0.89 -0.04 0.00 0.03 0.00 0.00 46.19 45.19 1xiw s LEU 37 CO 0.00 -0.04 -0.10 0.26 0.23 0.00 0.00 176.35 176.70 1xiw s TRP 38 N -2.40 1.12 0.01 0.29 0.52 -1.26 -1.25 118.94 115.99 1xiw s TRP 38 Ca 0.22 -0.68 0.01 0.00 0.02 0.00 0.00 56.10 55.67 1xiw s TRP 38 Cb -0.04 -0.60 -0.01 0.00 -1.15 0.00 0.00 33.47 31.66 1xiw s TRP 38 CO 0.09 0.02 -0.05 -0.65 0.02 0.00 0.00 176.95 176.38 1xiw s GLN 39 N -3.04 0.37 -0.17 4.98 -0.21 -0.63 -2.34 119.66 118.63 1xiw s GLN 39 Ca 0.08 -0.35 0.00 0.00 0.02 0.00 0.00 55.36 55.12 1xiw s GLN 39 Cb -0.01 -0.26 0.03 0.00 1.00 0.00 0.00 33.01 33.77 1xiw s GLN 39 CO 0.00 0.06 -0.11 -1.58 -2.12 0.00 0.00 175.29 171.54 1xiw s HIS 40 N -0.57 2.13 -1.38 0.91 5.65 0.51 -1.82 115.29 120.72 1xiw s HIS 40 Ca -0.03 -1.30 -0.00 0.00 0.25 0.00 0.00 55.06 53.97 1xiw s HIS 40 Cb -0.05 -1.54 -0.00 0.00 -1.18 0.00 0.00 32.58 29.82 1xiw s HIS 40 CO -0.00 -0.68 0.48 0.09 -0.65 0.00 0.00 174.74 173.98 1xiw n ASN 41 N 4.77 -0.56 -0.63 9.88 3.02 -0.01 -1.02 115.26 130.71 1xiw n ASN 41 Ca -0.15 -0.97 -0.08 0.00 -0.03 0.00 0.00 54.58 53.35 1xiw n ASN 41 Cb 0.48 -3.27 -0.04 0.00 -0.61 0.00 0.00 39.78 36.35 1xiw n ASN 41 CO 0.00 0.00 0.00 0.47 -2.62 0.00 0.00 177.26 175.11 1xiw n ASP 42 N -3.00 -5.22 -4.41 6.41 8.00 -1.26 -4.99 116.55 112.09 1xiw n ASP 42 Ca -0.31 0.20 -0.33 0.00 0.71 0.00 0.00 54.79 55.07 1xiw n ASP 42 Cb 0.68 -3.44 -0.14 0.00 -0.02 0.00 0.00 41.12 38.21 1xiw n ASP 42 CO 0.00 0.00 0.00 -0.75 -0.39 0.00 0.00 177.20 176.06 1xiw s LYS 43 N -2.49 3.29 0.24 -1.24 2.20 -0.19 -5.08 119.74 116.47 1xiw s LYS 43 Ca 0.00 -0.66 -0.30 0.00 -0.36 0.00 0.00 55.97 54.65 1xiw s LYS 43 Cb 0.00 -2.63 -0.10 0.00 -1.51 0.00 0.00 37.83 33.58 1xiw s LYS 43 CO 0.00 0.29 1.51 -0.80 -0.36 0.00 0.00 175.35 175.98 1xiw s ASN 44 N 0.17 6.57 0.13 1.43 0.01 -1.26 -0.36 114.94 121.63 1xiw s ASN 44 Ca -0.06 2.73 -0.08 0.00 -0.71 0.00 0.00 52.86 54.73 1xiw s ASN 44 Cb -0.15 -2.62 -0.01 0.00 0.41 0.00 0.00 41.25 38.88 1xiw s ASN 44 CO 0.05 -0.78 0.22 0.27 -1.51 0.00 0.00 177.10 175.34 1xiw s ILE 45 N 0.24 0.10 0.00 0.60 -4.36 -0.99 -4.88 121.20 111.91 1xiw s ILE 45 Ca 0.63 -1.40 0.00 0.00 -0.26 0.00 0.00 60.65 59.62 1xiw s ILE 45 Cb -0.44 -1.70 0.00 0.00 1.25 0.00 0.00 42.46 41.57 1xiw s ILE 45 CO 0.42 -0.45 0.00 0.61 0.24 0.00 0.00 174.94 175.76 1xiw n GLY 46 N -0.14 0.45 0.00 6.27 0.00 -1.26 -4.00 105.19 106.50 1xiw n GLY 46 Ca -0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.92 1xiw n GLY 46 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1xiw n GLY 47 N -1.65 1.29 2.44 -0.02 0.00 -1.26 -4.15 105.19 101.83 1xiw n GLY 47 Ca 0.00 -1.84 -0.27 0.00 0.00 0.00 0.00 46.02 43.91 1xiw n GLY 47 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1xiw n ASP 48 N 0.00 6.56 -4.87 1.61 2.03 -1.26 -4.96 116.55 115.67 1xiw n ASP 48 Ca 0.00 -3.12 -0.25 0.00 0.52 0.00 0.00 54.79 51.93 1xiw n ASP 48 Cb 0.00 -1.27 0.07 0.00 -0.72 0.00 0.00 41.12 39.21 1xiw n ASP 48 CO 0.00 0.00 0.00 -1.61 -1.92 0.00 0.00 177.20 173.67 1xiw s GLU 49 N -1.35 2.11 0.28 -0.67 8.01 -1.26 -5.00 118.70 120.82 1xiw s GLU 49 Ca 0.59 -0.41 0.03 0.00 0.01 0.00 0.00 54.97 55.19 1xiw s GLU 49 Cb 0.35 -2.21 0.67 0.00 -4.31 0.00 0.00 34.13 28.63 1xiw s GLU 49 CO -0.19 -1.26 1.73 -0.44 0.01 0.00 0.00 175.26 175.12 1xiw h ASP 50 N -0.56 0.47 -2.24 -0.19 3.32 -2.01 -3.39 116.42 111.82 1xiw h ASP 50 Ca -0.43 0.12 -0.52 0.00 0.02 0.00 0.00 57.03 56.22 1xiw h ASP 50 Cb 1.30 0.06 -0.06 0.00 0.22 0.00 0.00 39.33 40.86 1xiw h ASP 50 CO 0.56 0.12 1.18 -0.62 -1.72 0.00 0.00 179.24 178.76 1xiw s ASP 51 N -5.29 5.80 0.00 6.45 3.68 -1.26 -4.87 116.67 121.18 1xiw s ASP 51 Ca -0.12 -0.08 0.00 0.00 2.13 0.00 0.00 52.55 54.49 1xiw s ASP 51 Cb 0.24 -2.55 0.02 0.00 -1.45 0.00 0.00 42.92 39.18 1xiw s ASP 51 CO 0.78 -2.05 0.96 0.29 0.13 0.00 0.00 175.17 175.29 1xiw n LYS 52 N 9.25 0.95 -0.06 4.34 4.76 -1.26 -2.66 118.16 133.49 1xiw n LYS 52 Ca 0.11 0.00 0.12 0.00 -2.87 0.00 0.00 58.31 55.67 1xiw n LYS 52 Cb 0.50 -1.01 0.19 0.00 -1.84 0.00 0.00 35.03 32.88 1xiw n LYS 52 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 1xiw n ASN 53 N -0.51 2.91 -4.24 4.39 3.02 -1.26 -4.79 115.26 114.78 1xiw n ASN 53 Ca 0.00 -1.93 -0.35 0.00 -0.03 0.00 0.00 54.58 52.27 1xiw n ASN 53 Cb 0.00 -0.08 -0.14 0.00 -0.61 0.00 0.00 39.78 38.96 1xiw n ASN 53 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 1xiw s ILE 54 N -1.85 3.16 -0.01 2.41 1.01 -1.09 -0.73 121.20 124.10 1xiw s ILE 54 Ca 0.32 -0.90 0.04 0.00 0.00 0.00 0.00 60.65 60.11 1xiw s ILE 54 Cb 0.21 -2.60 -0.01 0.00 0.01 0.00 0.00 42.46 40.07 1xiw s ILE 54 CO 0.31 0.19 -0.14 -0.83 0.00 0.00 0.00 174.94 174.47 1xiw s GLY 55 N 1.38 0.67 -0.14 6.18 0.00 0.17 -4.80 107.32 110.78 1xiw s GLY 55 Ca 0.01 -0.60 0.02 0.00 0.00 0.00 0.00 44.72 44.15 1xiw s GLY 55 CO -0.03 -0.51 -0.20 -0.45 0.00 0.00 0.00 173.10 171.92 1xiw s SER 56 N -0.39 3.35 -0.12 1.64 0.15 -1.26 0.92 113.70 118.00 1xiw s SER 56 Ca 0.05 -0.53 -0.05 0.00 0.70 0.00 0.00 55.95 56.12 1xiw s SER 56 Cb -0.05 -1.49 0.06 0.00 -1.71 0.00 0.00 66.02 62.83 1xiw s SER 56 CO -0.00 0.10 0.25 -1.81 1.20 0.00 0.00 173.24 172.97 1xiw s ASP 57 N 0.70 0.25 1.66 5.45 1.01 -0.27 -5.02 116.67 120.44 1xiw s ASP 57 Ca -0.09 0.54 0.00 0.00 0.71 0.00 0.00 52.55 53.72 1xiw s ASP 57 Cb -0.16 0.58 0.00 0.00 1.01 0.00 0.00 42.92 44.35 1xiw s ASP 57 CO 0.01 -0.22 0.00 -0.62 0.21 0.00 0.00 175.17 174.55 1xiw n GLU 58 N 5.08 0.00 -0.27 8.23 1.02 -1.26 -0.87 120.64 132.57 1xiw n GLU 58 Ca -0.11 0.00 0.08 0.00 -0.02 0.00 0.00 57.16 57.11 1xiw n GLU 58 Cb 0.50 0.00 0.22 0.00 -0.02 0.00 0.00 31.44 32.15 1xiw n GLU 58 CO 0.00 0.00 0.00 -0.40 1.18 0.00 0.00 177.13 177.91 1xiw n ASP 59 N 5.10 2.74 -4.72 1.62 5.75 -1.26 -4.33 116.55 121.46 1xiw n ASP 59 Ca 0.00 -2.03 -0.33 0.00 -0.01 0.00 0.00 54.79 52.43 1xiw n ASP 59 Cb 0.00 -0.35 -0.08 0.00 -1.03 0.00 0.00 41.12 39.66 1xiw n ASP 59 CO 0.00 0.00 0.00 -1.00 -0.11 0.00 0.00 177.20 176.09 1xiw s HIS 60 N -1.36 3.15 -0.20 2.11 3.76 -0.05 -0.69 115.29 122.02 1xiw s HIS 60 Ca 0.34 0.13 0.01 0.00 -0.15 0.00 0.00 55.06 55.39 1xiw s HIS 60 Cb 0.18 -1.70 0.03 0.00 1.11 0.00 0.00 32.58 32.21 1xiw s HIS 60 CO 0.22 0.50 -0.15 -1.17 -0.85 0.00 0.00 174.74 173.29 1xiw s LEU 61 N -1.61 2.39 -0.21 0.89 2.96 0.38 -1.11 118.68 122.36 1xiw s LEU 61 Ca 0.21 -0.85 -0.07 0.00 -0.22 0.00 0.00 54.13 53.19 1xiw s LEU 61 Cb -0.12 -1.39 -0.04 0.00 0.50 0.00 0.00 46.19 45.14 1xiw s LEU 61 CO 0.11 -0.08 0.07 -0.44 -1.32 0.00 0.00 176.35 174.69 1xiw s SER 62 N 1.30 5.41 -0.50 3.68 0.01 0.26 -1.03 113.70 122.83 1xiw s SER 62 Ca 0.00 -0.05 -0.00 0.00 1.31 0.00 0.00 55.95 57.21 1xiw s SER 62 Cb -0.15 -1.95 0.13 0.00 0.21 0.00 0.00 66.02 64.26 1xiw s SER 62 CO -0.10 0.08 0.27 -0.76 0.41 0.00 0.00 173.24 173.14 1xiw s LEU 63 N 0.95 4.94 0.40 2.44 1.43 0.89 -0.66 118.68 129.07 1xiw s LEU 63 Ca 0.04 -2.58 -0.21 0.00 -1.03 0.00 0.00 54.13 50.35 1xiw s LEU 63 Cb -0.14 -1.76 -0.11 0.00 0.03 0.00 0.00 46.19 44.22 1xiw s LEU 63 CO 0.03 -0.38 0.93 -0.54 0.23 0.00 0.00 176.35 176.61 1xiw s LYS 64 N 0.33 4.28 -1.44 1.70 1.02 0.09 -1.15 119.74 124.56 1xiw s LYS 64 Ca 0.14 1.12 -0.01 0.00 0.02 0.00 0.00 55.97 57.23 1xiw s LYS 64 Cb -0.22 -2.34 0.01 0.00 -0.52 0.00 0.00 37.83 34.76 1xiw s LYS 64 CO -0.04 0.05 0.38 0.39 -0.92 0.00 0.00 175.35 175.22 1xiw n GLU 65 N -0.36 -3.00 -1.63 1.68 1.02 -0.68 -4.81 120.64 112.86 1xiw n GLU 65 Ca 0.06 0.36 -0.47 0.00 -0.02 0.00 0.00 57.16 57.09 1xiw n GLU 65 Cb 0.53 -4.44 -0.04 0.00 -0.02 0.00 0.00 31.44 27.47 1xiw n GLU 65 CO 0.00 0.00 0.00 0.34 1.18 0.00 0.00 177.13 178.65 1xiw n PHE 66 N -4.42 1.84 -3.83 -0.32 7.35 -0.25 -4.99 117.46 112.84 1xiw n PHE 66 Ca -0.29 0.50 -0.36 0.00 -0.76 0.00 0.00 57.45 56.54 1xiw n PHE 66 Cb 0.68 -2.41 -0.13 0.00 0.35 0.00 0.00 39.48 37.97 1xiw n PHE 66 CO 0.00 0.00 0.00 0.45 -0.76 0.00 0.00 176.76 176.45 1xiw s SER 67 N 0.37 4.89 0.19 -2.13 0.15 -1.26 -4.84 113.70 111.06 1xiw s SER 67 Ca 0.74 -0.80 -0.13 0.00 0.70 0.00 0.00 55.95 56.47 1xiw s SER 67 Cb -0.76 -1.81 0.20 0.00 -1.71 0.00 0.00 66.02 61.94 1xiw s SER 67 CO 0.47 -0.18 1.71 -0.08 1.20 0.00 0.00 173.24 176.36 1xiw h GLU 68 N 8.16 0.20 -0.82 5.44 4.81 -1.94 0.58 114.58 131.01 1xiw h GLU 68 Ca -0.31 -0.01 -0.04 0.00 -0.13 0.00 0.00 59.36 58.87 1xiw h GLU 68 Cb 1.12 -0.05 -0.04 0.00 0.63 0.00 0.00 28.75 30.41 1xiw h GLU 68 CO 0.59 0.13 0.35 1.25 -0.73 0.00 0.00 179.01 180.60 1xiw h LEU 69 N 0.21 1.11 0.00 1.64 5.85 -1.95 -2.35 115.31 119.82 1xiw h LEU 69 Ca 0.26 -0.16 -0.01 0.00 0.84 0.00 0.00 57.88 58.81 1xiw h LEU 69 Cb 0.36 -0.29 -0.00 0.00 0.37 0.00 0.00 40.66 41.10 1xiw h LEU 69 CO -0.36 0.97 -1.81 -0.62 -0.34 0.00 0.00 178.44 176.28 1xiw n GLU 70 N -4.29 0.65 0.00 1.25 1.02 -1.01 -4.56 120.64 113.71 1xiw n GLU 70 Ca 0.08 -0.13 0.05 0.00 -0.02 0.00 0.00 57.16 57.13 1xiw n GLU 70 Cb 0.17 -1.58 0.04 0.00 -0.02 0.00 0.00 31.44 30.05 1xiw n GLU 70 CO 0.00 0.00 0.00 1.04 1.18 0.00 0.00 177.13 179.35 1xiw n GLN 71 N -2.35 0.49 -1.39 3.49 6.02 0.20 -4.97 117.38 118.86 1xiw n GLN 71 Ca -0.04 -1.09 -0.30 0.00 -0.01 0.00 0.00 57.00 55.57 1xiw n GLN 71 Cb 0.57 -1.19 0.10 0.00 1.02 0.00 0.00 30.24 30.74 1xiw n GLN 71 CO 0.00 0.00 0.00 -1.12 -1.01 0.00 0.00 177.06 174.93 1xiw s SER 72 N -0.87 4.28 0.00 1.08 0.01 -0.88 -4.92 113.70 112.40 1xiw s SER 72 Ca 0.12 1.49 0.00 0.00 1.31 0.00 0.00 55.95 58.87 1xiw s SER 72 Cb 0.08 -2.22 0.00 0.00 0.21 0.00 0.00 66.02 64.09 1xiw s SER 72 CO 0.13 -2.13 0.00 0.61 0.41 0.00 0.00 173.24 172.27 1xiw n GLY 73 N -1.62 0.65 3.73 3.44 0.00 0.83 -4.97 105.19 107.26 1xiw n GLY 73 Ca 0.07 -2.12 -0.40 0.00 0.00 0.00 0.00 46.02 43.57 1xiw n GLY 73 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1xiw s TYR 74 N -1.10 3.66 0.06 1.61 2.02 -1.26 -0.80 117.35 121.55 1xiw s TYR 74 Ca 0.00 1.36 0.08 0.00 -0.37 0.00 0.00 57.07 58.13 1xiw s TYR 74 Cb 0.00 -2.80 -0.03 0.00 -0.40 0.00 0.00 41.96 38.74 1xiw s TYR 74 CO 0.00 0.20 -0.21 0.71 -1.57 0.00 0.00 175.55 174.68 1xiw s TYR 75 N 0.30 1.82 -0.12 2.71 2.02 0.32 -0.83 117.35 123.57 1xiw s TYR 75 Ca 0.38 -0.39 -0.14 0.00 -0.37 0.00 0.00 57.07 56.55 1xiw s TYR 75 Cb -0.19 -1.06 0.04 0.00 -0.40 0.00 0.00 41.96 40.34 1xiw s TYR 75 CO 0.20 0.12 0.37 0.54 -1.57 0.00 0.00 175.55 175.22 1xiw s VAL 76 N -0.90 0.01 0.19 0.71 0.11 -0.76 -0.56 120.40 119.21 1xiw s VAL 76 Ca 0.07 -0.08 0.11 0.00 -2.93 0.00 0.00 61.98 59.15 1xiw s VAL 76 Cb -0.09 -0.55 -0.04 0.00 -1.53 0.00 0.00 36.38 34.16 1xiw s VAL 76 CO 0.02 -0.04 -0.22 0.00 -3.33 0.00 0.00 175.10 171.53 1xiw s TYR 78 N -1.88 -0.44 0.47 0.00 -0.85 -0.38 -4.97 117.35 109.30 1xiw s TYR 78 Ca 0.20 0.63 -0.19 0.00 -0.52 0.00 0.00 57.07 57.18 1xiw s TYR 78 Cb -0.07 0.31 -0.09 0.00 0.38 0.00 0.00 41.96 42.49 1xiw s TYR 78 CO 0.09 -0.58 0.98 -1.25 -1.52 0.00 0.00 175.55 173.27 1xiw s PRO 79 N -1.85 4.01 0.31 -3.49 0.04 -1.26 -0.63 135.00 132.12 1xiw s PRO 79 Ca -0.09 1.13 -0.29 0.00 0.04 0.00 0.00 61.00 61.80 1xiw s PRO 79 Cb -0.01 -2.14 -0.12 0.00 0.04 0.00 0.00 34.50 32.26 1xiw s PRO 79 CO 0.03 -0.22 1.36 -2.13 0.04 0.00 0.00 177.00 176.07 1xiw n ARG 80 N -1.03 2.17 0.00 4.56 3.00 -0.59 -1.18 116.66 123.60 1xiw n ARG 80 Ca 0.07 0.77 0.00 0.00 -0.00 0.00 0.00 57.85 58.69 1xiw n ARG 80 Cb 0.54 -2.39 0.00 0.00 0.00 0.00 0.00 32.46 30.60 1xiw n ARG 80 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1xiw n GLY 81 N 1.27 2.70 4.00 5.14 0.00 -1.26 -4.92 105.19 112.10 1xiw n GLY 81 Ca 0.07 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.90 1xiw n GLY 81 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1xiw s SER 82 N -0.67 5.62 -0.06 1.61 0.01 -0.33 -5.13 113.70 114.76 1xiw s SER 82 Ca 0.00 -0.25 0.03 0.00 1.31 0.00 0.00 55.95 57.04 1xiw s SER 82 Cb 0.00 -0.84 -0.02 0.00 0.21 0.00 0.00 66.02 65.36 1xiw s SER 82 CO 0.00 -0.80 -0.14 -0.54 0.41 0.00 0.00 173.24 172.17 1xiw s LYS 83 N -4.43 2.63 0.26 12.44 -0.14 -1.26 -4.92 119.74 124.31 1xiw s LYS 83 Ca 0.54 -0.69 -0.02 0.00 -1.36 0.00 0.00 55.97 54.44 1xiw s LYS 83 Cb -0.10 -2.42 0.43 0.00 -1.68 0.00 0.00 37.83 34.06 1xiw s LYS 83 CO 0.34 0.57 1.85 -1.35 -0.76 0.00 0.00 175.35 176.01 1xiw h PRO 84 N 5.51 1.01 -0.43 -1.68 0.11 -1.98 -1.17 132.00 133.38 1xiw h PRO 84 Ca -0.44 -0.06 0.12 0.00 0.11 0.00 0.00 66.00 65.74 1xiw h PRO 84 Cb 1.16 -0.23 -0.02 0.00 0.11 0.00 0.00 31.00 32.03 1xiw h PRO 84 CO 0.51 0.67 0.38 1.05 -0.21 0.00 0.00 178.00 180.40 1xiw h GLU 85 N 1.04 0.00 0.00 1.05 9.09 -2.04 -0.00 114.58 123.72 1xiw h GLU 85 Ca 0.43 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.84 1xiw h GLU 85 Cb 0.28 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.38 1xiw h GLU 85 CO -0.21 0.00 -0.57 -0.25 0.05 0.00 0.00 179.01 178.03 1xiw n ASP 86 N -3.99 0.70 -4.71 3.06 8.00 -0.45 -4.89 116.55 114.27 1xiw n ASP 86 Ca 0.08 0.15 -0.43 0.00 0.71 0.00 0.00 54.79 55.30 1xiw n ASP 86 Cb 0.57 0.09 -0.02 0.00 -0.02 0.00 0.00 41.12 41.74 1xiw n ASP 86 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1xiw n ALA 87 N -1.82 1.98 -0.32 2.24 0.00 -0.02 -4.89 120.51 117.68 1xiw n ALA 87 Ca 0.03 0.39 0.00 0.00 0.00 0.00 0.00 53.44 53.87 1xiw n ALA 87 Cb 0.44 -2.39 0.00 0.00 0.00 0.00 0.00 19.45 17.49 1xiw n ALA 87 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1xiw n ASN 88 N 2.37 1.03 -3.88 0.00 0.23 -1.26 -4.96 115.26 108.78 1xiw n ASN 88 Ca 0.11 -1.35 -0.30 0.00 -0.53 0.00 0.00 54.58 52.50 1xiw n ASN 88 Cb 0.34 0.00 -0.15 0.00 -2.08 0.00 0.00 39.78 37.89 1xiw n ASN 88 CO 0.00 0.00 0.00 0.12 -0.93 0.00 0.00 177.26 176.45 1xiw s PHE 89 N -0.35 2.57 0.18 -2.53 5.36 -1.26 -5.12 117.98 116.82 1xiw s PHE 89 Ca 0.00 -2.16 0.05 0.00 -0.96 0.00 0.00 56.93 53.87 1xiw s PHE 89 Cb 0.00 -2.08 -0.04 0.00 -0.34 0.00 0.00 43.02 40.56 1xiw s PHE 89 CO 0.00 -0.87 0.15 0.71 -1.46 0.00 0.00 175.22 173.75 1xiw s TYR 90 N 1.32 3.15 -0.13 10.12 2.02 -1.26 -4.66 117.35 127.92 1xiw s TYR 90 Ca 0.06 -0.03 -0.02 0.00 -0.37 0.00 0.00 57.07 56.71 1xiw s TYR 90 Cb -0.18 -1.50 -0.03 0.00 -0.40 0.00 0.00 41.96 39.85 1xiw s TYR 90 CO -0.14 0.52 -0.05 -1.17 -1.57 0.00 0.00 175.55 173.13 1xiw s LEU 91 N -3.24 3.17 -0.35 -1.29 2.96 0.27 -4.96 118.68 115.24 1xiw s LEU 91 Ca 0.31 -0.13 -0.02 0.00 -0.22 0.00 0.00 54.13 54.07 1xiw s LEU 91 Cb -0.10 -1.74 0.08 0.00 0.50 0.00 0.00 46.19 44.93 1xiw s LEU 91 CO 0.24 0.21 0.10 -0.47 -1.32 0.00 0.00 176.35 175.11 1xiw s TYR 92 N 0.10 3.42 -0.21 5.38 5.04 -1.26 -0.52 117.35 129.30 1xiw s TYR 92 Ca -0.02 -2.10 -0.08 0.00 -2.44 0.00 0.00 57.07 52.43 1xiw s TYR 92 Cb -0.14 -2.63 -0.04 0.00 0.35 0.00 0.00 41.96 39.51 1xiw s TYR 92 CO 0.03 -0.87 0.08 -1.17 -1.34 0.00 0.00 175.55 172.27 1xiw s LEU 93 N 1.21 3.71 -0.31 6.97 2.96 0.02 -4.94 118.68 128.29 1xiw s LEU 93 Ca 0.01 -0.02 -0.01 0.00 -0.22 0.00 0.00 54.13 53.89 1xiw s LEU 93 Cb -0.21 -1.97 0.10 0.00 0.50 0.00 0.00 46.19 44.62 1xiw s LEU 93 CO -0.02 0.08 0.11 -0.13 -1.32 0.00 0.00 176.35 175.07 1xiw s ARG 94 N 0.93 0.65 0.04 1.98 1.81 -1.26 -0.12 118.95 122.98 1xiw s ARG 94 Ca 0.04 -1.03 0.02 0.00 -1.72 0.00 0.00 55.73 53.05 1xiw s ARG 94 Cb -0.14 -1.87 -0.02 0.00 -0.45 0.00 0.00 34.95 32.47 1xiw s ARG 94 CO 0.03 -1.00 -0.08 0.00 -0.68 0.00 0.00 175.30 173.57 1xiw s ALA 95 N 1.64 0.56 0.01 2.13 0.00 -1.26 -5.10 121.76 119.73 1xiw s ALA 95 Ca 0.10 -0.76 0.08 0.00 0.00 0.00 0.00 51.96 51.38 1xiw s ALA 95 Cb -0.17 0.05 -0.02 0.00 0.00 0.00 0.00 23.12 22.97 1xiw s ALA 95 CO -0.26 -0.03 -0.26 1.03 0.00 0.00 0.00 175.76 176.25 1xiw s ARG 96 N -1.58 1.99 -0.63 0.00 0.52 -1.26 -4.37 118.95 113.61 1xiw s ARG 96 Ca -0.10 -1.00 0.02 0.00 -0.52 0.00 0.00 55.73 54.13 1xiw s ARG 96 Cb -0.10 -2.03 0.38 0.00 0.52 0.00 0.00 34.95 33.72 1xiw s ARG 96 CO 0.00 0.54 1.42 1.33 0.02 0.00 0.00 175.30 178.62 1xiw n VAL 97 N 2.13 3.17 -2.46 3.52 0.24 -1.26 -5.04 118.33 118.64 1xiw n VAL 97 Ca -0.16 -4.94 -0.38 0.00 -2.04 0.00 0.00 64.34 56.82 1xiw n VAL 97 Cb 0.51 -1.31 -0.03 0.00 -1.47 0.00 0.00 33.84 31.54 1xiw n VAL 97 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1xiw n GLU 99 N 0.27 2.37 -3.76 0.00 2.13 -1.26 -1.93 120.64 118.47 1xiw n GLU 99 Ca 0.03 0.85 -0.23 0.00 0.66 0.00 0.00 57.16 58.47 1xiw n GLU 99 Cb 0.48 -2.59 0.02 0.00 0.27 0.00 0.00 31.44 29.61 1xiw n GLU 99 CO 0.00 0.00 0.00 0.09 -0.41 0.00 0.00 177.13 176.81 1xiw n ASN 100 N 2.69 -1.48 0.05 4.31 3.02 -1.26 -4.88 115.26 117.71 1xiw n ASN 100 Ca 0.12 -0.89 -0.12 0.00 -0.03 0.00 0.00 54.58 53.67 1xiw n ASN 100 Cb 0.33 -3.74 -0.06 0.00 -0.61 0.00 0.00 39.78 35.69 1xiw n ASN 100 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64