#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1uxw s ILE 1 N 0.00 4.75 0.16 1.12 1.01 -1.26 -5.06 121.20 121.92 1uxw s ILE 1 Ca 0.00 1.36 0.10 0.00 0.00 0.00 0.00 60.65 62.11 1uxw s ILE 1 Cb 0.00 -3.98 -0.04 0.00 0.01 0.00 0.00 42.46 38.45 1uxw s ILE 1 CO 0.00 0.47 -0.20 -1.10 0.00 0.00 0.00 174.94 174.11 1uxw s GLN 2 N -0.60 1.67 -0.05 2.79 -0.21 -1.26 -4.75 119.66 117.26 1uxw s GLN 2 Ca 0.32 -1.36 0.01 0.00 0.02 0.00 0.00 55.36 54.35 1uxw s GLN 2 Cb -0.20 -1.98 0.02 0.00 1.00 0.00 0.00 33.01 31.85 1uxw s GLN 2 CO 0.20 0.43 -0.05 1.03 -2.12 0.00 0.00 175.29 174.78 1uxw s ARG 3 N -2.47 0.92 0.26 2.91 0.52 -0.18 -4.94 118.95 115.97 1uxw s ARG 3 Ca 0.20 -0.14 -0.20 0.00 -0.52 0.00 0.00 55.73 55.06 1uxw s ARG 3 Cb -0.09 -0.89 -0.09 0.00 0.52 0.00 0.00 34.95 34.41 1uxw s ARG 3 CO 0.10 -0.06 0.78 -0.08 0.02 0.00 0.00 175.30 176.05 1uxw s THR 4 N 0.86 4.51 0.35 0.02 -1.32 -1.26 -1.74 115.64 117.06 1uxw s THR 4 Ca -0.12 1.35 -0.28 0.00 -1.21 0.00 0.00 61.69 61.43 1uxw s THR 4 Cb -0.15 -3.85 -0.10 0.00 -1.51 0.00 0.00 72.50 66.90 1uxw s THR 4 CO 0.01 0.13 1.26 -2.16 -2.21 0.00 0.00 174.62 171.65 1uxw s PRO 5 N -2.16 4.29 0.38 7.08 0.04 -1.26 -4.41 135.00 138.95 1uxw s PRO 5 Ca 0.46 2.11 -0.25 0.00 0.04 0.00 0.00 61.00 63.37 1uxw s PRO 5 Cb -0.16 -2.98 -0.09 0.00 0.04 0.00 0.00 34.50 31.31 1uxw s PRO 5 CO 0.21 -0.21 1.04 0.15 0.04 0.00 0.00 177.00 178.23 1uxw s LYS 6 N -1.89 4.24 -0.05 4.56 1.02 0.31 -4.91 119.74 123.03 1uxw s LYS 6 Ca 0.51 1.52 0.00 0.00 0.02 0.00 0.00 55.97 58.01 1uxw s LYS 6 Cb -0.37 -2.62 0.03 0.00 -0.52 0.00 0.00 37.83 34.35 1uxw s LYS 6 CO 0.49 -0.07 -0.02 0.42 -0.92 0.00 0.00 175.35 175.25 1uxw s ILE 7 N -1.62 0.36 -0.03 2.17 1.01 -1.26 -1.78 121.20 120.06 1uxw s ILE 7 Ca 0.56 0.02 0.04 0.00 0.00 0.00 0.00 60.65 61.28 1uxw s ILE 7 Cb -0.22 -0.45 -0.01 0.00 0.01 0.00 0.00 42.46 41.79 1uxw s ILE 7 CO 0.28 0.21 -0.16 -1.10 0.00 0.00 0.00 174.94 174.17 1uxw s GLN 8 N 1.27 1.55 -0.08 2.79 -0.21 -0.59 -5.01 119.66 119.38 1uxw s GLN 8 Ca -0.06 -0.58 0.04 0.00 0.02 0.00 0.00 55.36 54.79 1uxw s GLN 8 Cb -0.13 -1.41 -0.00 0.00 1.00 0.00 0.00 33.01 32.47 1uxw s GLN 8 CO -0.02 0.27 -0.22 0.08 -2.12 0.00 0.00 175.29 173.28 1uxw s VAL 9 N -0.10 1.90 0.02 1.09 1.01 -1.26 -0.65 120.40 122.40 1uxw s VAL 9 Ca -0.00 -0.94 -0.29 0.00 0.00 0.00 0.00 61.98 60.75 1uxw s VAL 9 Cb -0.09 -1.64 0.10 0.00 0.00 0.00 0.00 36.38 34.74 1uxw s VAL 9 CO 0.01 0.53 1.04 -0.72 0.00 0.00 0.00 175.10 175.96 1uxw s TYR 10 N 0.26 -0.18 0.13 5.22 1.13 -0.58 -4.59 117.35 118.76 1uxw s TYR 10 Ca -0.14 -0.00 0.03 0.00 -1.41 0.00 0.00 57.07 55.54 1uxw s TYR 10 Cb -0.16 0.57 -0.04 0.00 -1.10 0.00 0.00 41.96 41.23 1uxw s TYR 10 CO 0.07 -0.54 0.23 -1.54 -2.51 0.00 0.00 175.55 171.26 1uxw s SER 11 N -2.70 6.14 0.18 -0.18 1.04 -1.26 -0.04 113.70 116.88 1uxw s SER 11 Ca 0.10 0.12 -0.11 0.00 0.48 0.00 0.00 55.95 56.54 1uxw s SER 11 Cb 0.00 -1.81 0.09 0.00 0.10 0.00 0.00 66.02 64.40 1uxw s SER 11 CO -0.03 0.08 1.73 -0.09 0.98 0.00 0.00 173.24 175.91 1uxw h ARG 12 N 2.42 0.95 -6.49 4.02 2.43 -1.59 -3.44 114.38 112.68 1uxw h ARG 12 Ca -0.48 -0.18 -0.64 0.00 -0.81 0.00 0.00 59.98 57.88 1uxw h ARG 12 Cb 1.19 -0.15 -0.17 0.00 -0.42 0.00 0.00 29.97 30.42 1uxw h ARG 12 CO 0.69 0.81 -0.79 -1.01 -1.51 0.00 0.00 179.97 178.15 1uxw s HIS 13 N -5.52 2.35 0.33 2.20 3.76 -1.26 -5.04 115.29 112.11 1uxw s HIS 13 Ca -0.13 -0.33 -0.28 0.00 -0.15 0.00 0.00 55.06 54.17 1uxw s HIS 13 Cb 0.13 -1.12 -0.13 0.00 1.11 0.00 0.00 32.58 32.58 1uxw s HIS 13 CO 0.81 0.56 1.25 -2.30 -0.85 0.00 0.00 174.74 174.20 1uxw n PRO 14 N -0.01 2.01 -2.53 8.40 -0.02 -1.26 -4.86 135.00 136.73 1uxw n PRO 14 Ca -0.10 0.70 -0.41 0.00 -2.02 0.00 0.00 63.50 61.67 1uxw n PRO 14 Cb 0.57 -2.26 -0.04 0.00 -0.02 0.00 0.00 33.50 31.75 1uxw n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1uxw s ALA 15 N -1.06 3.37 -0.08 3.55 0.00 -1.26 -5.03 121.76 121.25 1uxw s ALA 15 Ca 0.56 0.81 -0.00 0.00 0.00 0.00 0.00 51.96 53.33 1uxw s ALA 15 Cb -0.59 -3.33 0.02 0.00 0.00 0.00 0.00 23.12 19.22 1uxw s ALA 15 CO 0.62 -0.16 -0.05 -2.00 0.00 0.00 0.00 175.76 174.17 1uxw s GLU 16 N -0.66 1.12 0.22 0.00 2.12 -1.26 -5.12 118.70 115.13 1uxw s GLU 16 Ca 0.47 -0.12 -0.32 0.00 0.36 0.00 0.00 54.97 55.37 1uxw s GLU 16 Cb -0.29 -1.24 -0.13 0.00 0.26 0.00 0.00 34.13 32.72 1uxw s GLU 16 CO 0.36 -0.22 1.45 0.09 -0.54 0.00 0.00 175.26 176.40 1uxw n ASN 17 N 4.77 2.88 0.00 -1.70 3.02 -1.26 -1.77 115.26 121.19 1uxw n ASN 17 Ca -0.14 1.13 0.00 0.00 -0.03 0.00 0.00 54.58 55.54 1uxw n ASN 17 Cb 0.50 -1.44 0.00 0.00 -0.61 0.00 0.00 39.78 38.24 1uxw n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1uxw n GLY 18 N 2.42 1.80 3.54 7.41 0.00 -0.44 -5.01 105.19 114.91 1uxw n GLY 18 Ca 0.13 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.79 1uxw n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1uxw s LYS 19 N -0.33 3.80 0.46 1.61 -0.14 -0.73 -4.98 119.74 119.44 1uxw s LYS 19 Ca 0.00 -0.42 -0.23 0.00 -1.36 0.00 0.00 55.97 53.96 1uxw s LYS 19 Cb 0.00 -3.22 -0.10 0.00 -1.68 0.00 0.00 37.83 32.84 1uxw s LYS 19 CO 0.00 0.08 0.92 0.45 -0.76 0.00 0.00 175.35 176.04 1uxw n SER 20 N 4.10 0.78 -1.66 2.83 2.88 -1.26 -4.17 113.62 117.12 1uxw n SER 20 Ca -0.16 0.96 -0.03 0.00 -1.33 0.00 0.00 58.87 58.31 1uxw n SER 20 Cb 0.52 -1.32 0.01 0.00 -0.75 0.00 0.00 64.21 62.67 1uxw n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 1uxw n ASN 21 N 0.37 -0.79 -4.17 -3.46 2.85 0.36 -4.98 115.26 105.45 1uxw n ASN 21 Ca 0.10 -1.53 -0.27 0.00 -0.11 0.00 0.00 54.58 52.77 1uxw n ASN 21 Cb 0.41 1.31 -0.16 0.00 1.24 0.00 0.00 39.78 42.59 1uxw n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1uxw s PHE 22 N -6.31 1.82 -0.24 1.20 0.40 -1.26 -1.54 117.98 112.05 1uxw s PHE 22 Ca 0.06 -0.49 -0.11 0.00 -0.60 0.00 0.00 56.93 55.79 1uxw s PHE 22 Cb -0.02 -1.21 -0.05 0.00 0.51 0.00 0.00 43.02 42.25 1uxw s PHE 22 CO 0.04 -0.15 0.19 -1.17 0.70 0.00 0.00 175.22 174.83 1uxw s LEU 23 N -0.08 4.11 -0.02 -0.37 2.96 0.44 -1.30 118.68 124.41 1uxw s LEU 23 Ca -0.02 0.15 0.04 0.00 -0.22 0.00 0.00 54.13 54.08 1uxw s LEU 23 Cb -0.11 -2.15 -0.03 0.00 0.50 0.00 0.00 46.19 44.40 1uxw s LEU 23 CO 0.02 0.04 -0.14 0.20 -1.32 0.00 0.00 176.35 175.15 1uxw s ASN 24 N 1.10 4.08 -0.19 3.68 0.01 0.94 -1.96 114.94 122.60 1uxw s ASN 24 Ca 0.09 -0.24 -0.00 0.00 -0.71 0.00 0.00 52.86 52.00 1uxw s ASN 24 Cb -0.14 -0.83 0.05 0.00 0.41 0.00 0.00 41.25 40.74 1uxw s ASN 24 CO 0.05 0.32 -0.05 0.00 -1.51 0.00 0.00 177.10 175.91 1uxw s TYR 26 N 1.57 3.11 -0.12 0.00 5.04 0.17 -1.08 117.35 126.04 1uxw s TYR 26 Ca -0.02 -0.56 -0.01 0.00 -2.44 0.00 0.00 57.07 54.05 1uxw s TYR 26 Cb -0.17 -2.26 -0.02 0.00 0.35 0.00 0.00 41.96 39.86 1uxw s TYR 26 CO -0.07 -0.42 -0.09 0.14 -1.34 0.00 0.00 175.55 173.77 1uxw s VAL 27 N 1.59 3.48 0.19 3.14 -7.23 -0.46 -1.54 120.40 119.58 1uxw s VAL 27 Ca 0.05 -0.52 -0.12 0.00 -1.81 0.00 0.00 61.98 59.58 1uxw s VAL 27 Cb -0.16 -2.47 0.00 0.00 0.56 0.00 0.00 36.38 34.32 1uxw s VAL 27 CO 0.04 0.54 0.40 -0.94 -0.31 0.00 0.00 175.10 174.82 1uxw s SER 28 N 0.01 -0.08 -0.94 4.85 1.04 -0.73 -0.94 113.70 116.91 1uxw s SER 28 Ca -0.02 -0.78 0.00 0.00 0.48 0.00 0.00 55.95 55.64 1uxw s SER 28 Cb -0.14 0.51 0.00 0.00 0.10 0.00 0.00 66.02 66.49 1uxw s SER 28 CO 0.03 -1.00 0.00 0.61 0.98 0.00 0.00 173.24 173.87 1uxw n GLY 29 N -0.29 0.85 3.73 7.32 0.00 -0.45 -0.53 105.19 115.82 1uxw n GLY 29 Ca -0.07 -0.59 -0.24 0.00 0.00 0.00 0.00 46.02 45.12 1uxw n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1uxw s PHE 30 N -2.37 2.94 -0.27 1.61 -0.71 -1.19 -4.42 117.98 113.57 1uxw s PHE 30 Ca 0.00 -0.13 -0.23 0.00 -1.04 0.00 0.00 56.93 55.53 1uxw s PHE 30 Cb 0.00 -1.37 0.08 0.00 -1.21 0.00 0.00 43.02 40.52 1uxw s PHE 30 CO 0.00 0.54 0.76 -1.58 -1.34 0.00 0.00 175.22 173.60 1uxw s HIS 31 N -1.98 -0.79 0.89 3.49 2.46 -0.71 -1.25 115.29 117.40 1uxw s HIS 31 Ca 0.30 1.85 -0.15 0.00 0.47 0.00 0.00 55.06 57.53 1uxw s HIS 31 Cb -0.08 0.35 0.22 0.00 -0.13 0.00 0.00 32.58 32.94 1uxw s HIS 31 CO 0.22 -0.38 0.81 -0.35 -2.47 0.00 0.00 174.74 172.56 1uxw n PRO 32 N 2.95 -2.51 0.18 2.88 -0.04 -1.26 -1.01 135.00 136.18 1uxw n PRO 32 Ca -0.15 -1.29 0.09 0.00 -0.04 0.00 0.00 63.50 62.11 1uxw n PRO 32 Cb 0.56 -1.19 0.10 0.00 -0.04 0.00 0.00 33.50 32.93 1uxw n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1uxw h SER 33 N -2.22 0.00 -3.31 3.54 4.64 -1.99 -3.45 113.55 110.75 1uxw h SER 33 Ca -0.30 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.49 1uxw h SER 33 Cb 0.92 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 63.02 1uxw h SER 33 CO 0.20 0.15 0.59 -1.81 -0.87 0.00 0.00 176.83 175.09 1uxw s ASP 34 N -6.14 7.04 -0.05 4.97 1.01 -1.26 -4.97 116.67 117.27 1uxw s ASP 34 Ca 0.05 2.18 -0.23 0.00 0.71 0.00 0.00 52.55 55.26 1uxw s ASP 34 Cb 0.06 -2.59 0.05 0.00 1.01 0.00 0.00 42.92 41.45 1uxw s ASP 34 CO 0.71 -0.45 0.51 -0.51 0.21 0.00 0.00 175.17 175.64 1uxw s ILE 35 N 0.50 0.02 -0.19 0.77 2.07 -1.26 -4.65 121.20 118.47 1uxw s ILE 35 Ca 0.57 -0.20 0.01 0.00 -1.41 0.00 0.00 60.65 59.62 1uxw s ILE 35 Cb -0.32 -0.82 0.02 0.00 0.13 0.00 0.00 42.46 41.47 1uxw s ILE 35 CO 0.33 -0.11 -0.19 -0.70 -1.91 0.00 0.00 174.94 172.37 1uxw s GLU 36 N -1.12 2.92 -0.09 3.50 2.12 -0.59 -4.99 118.70 120.44 1uxw s GLU 36 Ca -0.11 -0.88 0.02 0.00 0.36 0.00 0.00 54.97 54.35 1uxw s GLU 36 Cb -0.03 -2.61 0.02 0.00 0.26 0.00 0.00 34.13 31.77 1uxw s GLU 36 CO 0.07 -0.25 -0.13 0.08 -0.54 0.00 0.00 175.26 174.49 1uxw s VAL 37 N 1.27 1.27 0.03 3.70 1.01 -1.26 -0.94 120.40 125.49 1uxw s VAL 37 Ca 0.04 -0.52 0.08 0.00 0.00 0.00 0.00 61.98 61.58 1uxw s VAL 37 Cb -0.14 -1.18 -0.03 0.00 0.00 0.00 0.00 36.38 35.03 1uxw s VAL 37 CO -0.12 0.39 -0.24 -1.81 0.00 0.00 0.00 175.10 173.33 1uxw s ASP 38 N 0.95 3.37 -0.13 3.32 1.01 -0.05 -4.99 116.67 120.14 1uxw s ASP 38 Ca -0.08 -0.52 -0.06 0.00 0.71 0.00 0.00 52.55 52.60 1uxw s ASP 38 Cb -0.15 -0.40 -0.04 0.00 1.01 0.00 0.00 42.92 43.34 1uxw s ASP 38 CO -0.00 0.27 0.08 -0.76 0.21 0.00 0.00 175.17 174.97 1uxw s LEU 39 N -1.21 4.01 -0.02 1.23 1.43 -1.26 -0.57 118.68 122.28 1uxw s LEU 39 Ca 0.12 0.26 0.08 0.00 -1.03 0.00 0.00 54.13 53.56 1uxw s LEU 39 Cb -0.10 -1.98 -0.02 0.00 0.03 0.00 0.00 46.19 44.12 1uxw s LEU 39 CO 0.03 0.32 -0.26 -0.76 0.23 0.00 0.00 176.35 175.91 1uxw s LEU 40 N -0.50 2.05 -0.17 1.79 1.43 -0.05 -0.64 118.68 122.59 1uxw s LEU 40 Ca 0.11 -0.47 0.01 0.00 -1.03 0.00 0.00 54.13 52.75 1uxw s LEU 40 Cb -0.12 -1.33 0.02 0.00 0.03 0.00 0.00 46.19 44.79 1uxw s LEU 40 CO 0.02 0.31 -0.18 -0.75 0.23 0.00 0.00 176.35 175.98 1uxw s LYS 41 N -0.58 2.77 -1.62 1.70 2.20 0.33 -1.94 119.74 122.59 1uxw s LYS 41 Ca 0.09 -0.74 -0.08 0.00 -0.36 0.00 0.00 55.97 54.88 1uxw s LYS 41 Cb -0.10 -2.42 0.07 0.00 -1.51 0.00 0.00 37.83 33.87 1uxw s LYS 41 CO -0.01 -0.21 0.30 0.09 -0.36 0.00 0.00 175.35 175.16 1uxw n ASN 42 N 4.66 -0.38 0.00 1.43 3.02 0.07 -1.83 115.26 122.23 1uxw n ASN 42 Ca -0.20 -1.20 0.00 0.00 -0.03 0.00 0.00 54.58 53.16 1uxw n ASN 42 Cb 0.50 -1.97 0.00 0.00 -0.61 0.00 0.00 39.78 37.70 1uxw n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1uxw n GLY 43 N -2.00 1.65 3.71 7.41 0.00 -1.26 -5.03 105.19 109.67 1uxw n GLY 43 Ca -0.18 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.54 1uxw n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1uxw s GLU 44 N -0.08 2.64 0.11 1.61 8.01 -0.76 -5.03 118.70 125.22 1uxw s GLU 44 Ca 0.00 -0.79 -0.31 0.00 0.01 0.00 0.00 54.97 53.88 1uxw s GLU 44 Cb 0.00 -2.60 -0.08 0.00 -4.31 0.00 0.00 34.13 27.15 1uxw s GLU 44 CO 0.00 0.55 1.41 0.50 0.01 0.00 0.00 175.26 177.72 1uxw s ARG 45 N -2.32 4.31 0.06 1.61 3.52 -1.26 -0.52 118.95 124.35 1uxw s ARG 45 Ca 0.27 2.09 -0.30 0.00 -0.13 0.00 0.00 55.73 57.66 1uxw s ARG 45 Cb -0.12 -3.26 -0.05 0.00 -1.56 0.00 0.00 34.95 29.96 1uxw s ARG 45 CO 0.19 -0.46 1.10 0.42 -0.81 0.00 0.00 175.30 175.74 1uxw s ILE 46 N 1.18 4.33 0.46 4.11 1.01 0.18 -4.85 121.20 127.62 1uxw s ILE 46 Ca 0.65 1.72 -0.09 0.00 0.00 0.00 0.00 60.65 62.94 1uxw s ILE 46 Cb -0.37 -4.10 -0.05 0.00 0.01 0.00 0.00 42.46 37.94 1uxw s ILE 46 CO 0.30 0.16 0.80 -1.61 0.00 0.00 0.00 174.94 174.60 1uxw s GLU 47 N 0.81 3.68 -1.14 2.79 2.02 -1.26 -4.28 118.70 121.31 1uxw s GLU 47 Ca 0.55 0.40 0.00 0.00 0.02 0.00 0.00 54.97 55.94 1uxw s GLU 47 Cb -0.26 -2.35 0.00 0.00 0.10 0.00 0.00 34.13 31.62 1uxw s GLU 47 CO 0.29 -0.15 0.00 1.63 0.02 0.00 0.00 175.26 177.05 1uxw n LYS 48 N -1.80 -0.90 -2.07 1.61 5.02 -1.26 -4.97 118.16 113.79 1uxw n LYS 48 Ca 0.02 0.74 -0.41 0.00 -2.02 0.00 0.00 58.31 56.64 1uxw n LYS 48 Cb 0.54 -4.84 -0.02 0.00 -0.02 0.00 0.00 35.03 30.70 1uxw n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1uxw s VAL 49 N -2.53 2.67 0.35 -0.18 1.01 -1.26 -4.96 120.40 115.50 1uxw s VAL 49 Ca 0.00 0.63 0.07 0.00 0.00 0.00 0.00 61.98 62.69 1uxw s VAL 49 Cb 0.00 -3.40 -0.01 0.00 0.00 0.00 0.00 36.38 32.96 1uxw s VAL 49 CO 0.00 0.14 0.42 -1.61 0.00 0.00 0.00 175.10 174.05 1uxw s GLU 50 N -1.37 2.91 0.05 2.72 2.02 -0.43 -4.93 118.70 119.67 1uxw s GLU 50 Ca 0.52 -1.17 -0.14 0.00 0.02 0.00 0.00 54.97 54.20 1uxw s GLU 50 Cb -0.41 -2.67 0.02 0.00 0.10 0.00 0.00 34.13 31.18 1uxw s GLU 50 CO 0.51 0.01 0.32 -3.38 0.02 0.00 0.00 175.26 172.73 1uxw s HIS 51 N -2.26 -0.12 0.88 1.61 -3.43 -1.26 -1.08 115.29 109.62 1uxw s HIS 51 Ca 0.45 -0.02 -0.12 0.00 -0.80 0.00 0.00 55.06 54.58 1uxw s HIS 51 Cb -0.08 0.11 0.12 0.00 -1.43 0.00 0.00 32.58 31.30 1uxw s HIS 51 CO 0.30 -0.52 1.09 -1.54 -2.00 0.00 0.00 174.74 172.07 1uxw s SER 52 N -2.11 3.67 0.25 7.38 1.04 -0.09 -5.00 113.70 118.84 1uxw s SER 52 Ca -0.04 1.43 -0.23 0.00 0.48 0.00 0.00 55.95 57.58 1uxw s SER 52 Cb -0.01 -2.12 -0.09 0.00 0.10 0.00 0.00 66.02 63.91 1uxw s SER 52 CO -0.04 -2.51 0.81 -1.81 0.98 0.00 0.00 173.24 170.68 1uxw s ASP 53 N -3.54 7.21 0.01 7.02 1.01 -1.26 -4.78 116.67 122.34 1uxw s ASP 53 Ca 0.63 1.61 -0.36 0.00 0.71 0.00 0.00 52.55 55.14 1uxw s ASP 53 Cb -0.17 -2.49 -0.15 0.00 1.01 0.00 0.00 42.92 41.12 1uxw s ASP 53 CO 0.56 0.02 1.60 -0.11 0.21 0.00 0.00 175.17 177.46 1uxw n LEU 54 N 0.79 2.64 -4.22 1.23 7.94 -1.26 -4.95 117.00 119.17 1uxw n LEU 54 Ca -0.01 1.07 -0.18 0.00 -1.11 0.00 0.00 56.01 55.78 1uxw n LEU 54 Cb 0.50 -1.30 -0.07 0.00 0.53 0.00 0.00 43.42 43.08 1uxw n LEU 54 CO 0.44 -0.48 -0.04 -0.55 -1.11 0.00 0.00 177.39 175.66 1uxw s SER 55 N 1.93 1.36 0.10 1.96 0.15 -1.23 -5.06 113.70 112.91 1uxw s SER 55 Ca 0.87 -1.65 -0.14 0.00 0.70 0.00 0.00 55.95 55.73 1uxw s SER 55 Cb -0.83 0.58 0.02 0.00 -1.71 0.00 0.00 66.02 64.09 1uxw s SER 55 CO 0.48 -1.13 0.33 0.72 1.20 0.00 0.00 173.24 174.84 1uxw s PHE 56 N -3.36 -0.10 0.70 3.44 -0.12 -1.26 -1.62 117.98 115.67 1uxw s PHE 56 Ca 0.37 -0.22 -0.02 0.00 -0.05 0.00 0.00 56.93 57.02 1uxw s PHE 56 Cb 0.02 0.15 0.10 0.00 -0.63 0.00 0.00 43.02 42.66 1uxw s PHE 56 CO 0.25 -0.63 0.97 -1.12 -0.05 0.00 0.00 175.22 174.64 1uxw s SER 57 N -2.69 4.51 0.38 1.98 0.01 0.22 -4.93 113.70 113.18 1uxw s SER 57 Ca 0.02 -0.14 0.10 0.00 1.31 0.00 0.00 55.95 57.24 1uxw s SER 57 Cb 0.02 -0.36 0.88 0.00 0.21 0.00 0.00 66.02 66.77 1uxw s SER 57 CO -0.10 -1.74 1.90 0.11 0.41 0.00 0.00 173.24 173.82 1uxw h LYS 58 N -0.49 0.60 -0.36 12.44 1.57 -2.03 0.06 116.57 128.36 1uxw h LYS 58 Ca -0.39 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.35 1uxw h LYS 58 Cb 1.28 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 33.45 1uxw h LYS 58 CO 0.45 0.40 0.00 -0.40 -0.57 0.00 0.00 179.45 179.33 1uxw n ASP 59 N -4.52 0.94 0.00 0.86 5.68 -1.26 -4.88 116.55 113.37 1uxw n ASP 59 Ca 0.15 -2.04 0.00 0.00 -0.50 0.00 0.00 54.79 52.40 1uxw n ASP 59 Cb 0.44 -0.21 0.00 0.00 -1.14 0.00 0.00 41.12 40.21 1uxw n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1uxw n TRP 60 N -0.09 0.00 -2.35 2.11 7.02 0.01 -5.02 117.44 119.12 1uxw n TRP 60 Ca 0.04 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.17 1uxw n TRP 60 Cb 0.18 -0.19 -0.01 0.00 -2.42 0.00 0.00 31.31 28.88 1uxw n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1uxw s SER 61 N -3.50 5.96 0.33 -0.99 1.04 -1.26 -4.61 113.70 110.66 1uxw s SER 61 Ca 0.00 2.11 -0.06 0.00 0.48 0.00 0.00 55.95 58.48 1uxw s SER 61 Cb 0.00 -2.58 -0.05 0.00 0.10 0.00 0.00 66.02 63.49 1uxw s SER 61 CO 0.00 -1.05 0.62 -0.36 0.98 0.00 0.00 173.24 173.43 1uxw s PHE 62 N -1.81 3.48 -0.00 5.02 0.08 -0.38 -0.61 117.98 123.76 1uxw s PHE 62 Ca 0.70 0.75 -0.06 0.00 0.12 0.00 0.00 56.93 58.44 1uxw s PHE 62 Cb -0.22 -2.20 0.00 0.00 -0.57 0.00 0.00 43.02 40.03 1uxw s PHE 62 CO 0.26 0.08 0.11 1.52 -0.10 0.00 0.00 175.22 177.09 1uxw s TYR 63 N -2.19 0.04 -0.02 0.36 -0.85 -0.64 -1.34 117.35 112.71 1uxw s TYR 63 Ca 0.46 -0.11 -0.10 0.00 -0.52 0.00 0.00 57.07 56.80 1uxw s TYR 63 Cb -0.11 -0.05 0.01 0.00 0.38 0.00 0.00 41.96 42.20 1uxw s TYR 63 CO 0.31 -0.24 0.22 -0.51 -1.52 0.00 0.00 175.55 173.81 1uxw s LEU 64 N -1.16 1.22 -0.17 -3.49 1.43 -0.11 -3.50 118.68 112.90 1uxw s LEU 64 Ca -0.13 0.02 -0.01 0.00 -1.03 0.00 0.00 54.13 52.99 1uxw s LEU 64 Cb -0.07 0.91 -0.00 0.00 0.03 0.00 0.00 46.19 47.06 1uxw s LEU 64 CO 0.01 -0.34 -0.13 -0.22 0.23 0.00 0.00 176.35 175.89 1uxw s LEU 65 N -1.09 2.56 -0.12 1.79 2.96 -1.26 -1.35 118.68 122.18 1uxw s LEU 65 Ca -0.12 -0.45 -0.02 0.00 -0.22 0.00 0.00 54.13 53.32 1uxw s LEU 65 Cb -0.06 -1.60 -0.03 0.00 0.50 0.00 0.00 46.19 45.01 1uxw s LEU 65 CO 0.02 0.07 -0.03 -0.31 -1.32 0.00 0.00 176.35 174.78 1uxw s TYR 66 N 0.92 3.06 0.05 5.38 1.51 -0.24 -0.91 117.35 127.11 1uxw s TYR 66 Ca -0.03 -0.05 -0.16 0.00 -1.01 0.00 0.00 57.07 55.81 1uxw s TYR 66 Cb -0.15 -1.86 0.03 0.00 -0.11 0.00 0.00 41.96 39.87 1uxw s TYR 66 CO -0.01 0.21 0.37 1.52 -1.11 0.00 0.00 175.55 176.53 1uxw s TYR 67 N -0.28 -0.20 -0.01 2.71 1.13 -0.24 -0.91 117.35 119.55 1uxw s TYR 67 Ca 0.05 0.11 -0.22 0.00 -1.41 0.00 0.00 57.07 55.60 1uxw s TYR 67 Cb -0.12 0.17 0.05 0.00 -1.10 0.00 0.00 41.96 40.95 1uxw s TYR 67 CO 0.02 -0.55 0.49 -0.08 -2.51 0.00 0.00 175.55 172.92 1uxw s THR 68 N -2.58 0.03 0.33 -3.49 -1.32 -0.83 -1.31 115.64 106.48 1uxw s THR 68 Ca -0.05 -0.27 -0.29 0.00 -1.21 0.00 0.00 61.69 59.87 1uxw s THR 68 Cb -0.01 -0.86 -0.11 0.00 -1.51 0.00 0.00 72.50 70.02 1uxw s THR 68 CO -0.03 -0.15 1.43 -1.61 -2.21 0.00 0.00 174.62 172.05 1uxw s GLU 69 N -1.65 4.21 0.09 7.08 2.02 -1.26 -0.42 118.70 128.77 1uxw s GLU 69 Ca -0.10 2.42 -0.18 0.00 0.02 0.00 0.00 54.97 57.12 1uxw s GLU 69 Cb -0.02 -3.03 0.04 0.00 0.10 0.00 0.00 34.13 31.22 1uxw s GLU 69 CO 0.04 -0.42 0.44 -0.59 0.02 0.00 0.00 175.26 174.76 1uxw s PHE 70 N -0.83 -0.29 -0.30 1.61 -0.71 -0.59 -4.79 117.98 112.08 1uxw s PHE 70 Ca 0.54 0.13 0.03 0.00 -1.04 0.00 0.00 56.93 56.58 1uxw s PHE 70 Cb -0.44 0.28 0.08 0.00 -1.21 0.00 0.00 43.02 41.74 1uxw s PHE 70 CO 0.55 -0.66 -0.01 0.99 -1.34 0.00 0.00 175.22 174.75 1uxw s THR 71 N -3.16 2.10 0.52 -4.49 2.01 -1.26 -0.48 115.64 110.87 1uxw s THR 71 Ca -0.01 -1.95 -0.21 0.00 0.31 0.00 0.00 61.69 59.82 1uxw s THR 71 Cb 0.00 -2.41 -0.06 0.00 0.01 0.00 0.00 72.50 70.04 1uxw s THR 71 CO -0.07 -0.36 1.21 -2.16 -0.69 0.00 0.00 174.62 172.54 1uxw s PRO 72 N 1.05 3.38 0.37 4.92 0.04 -1.26 -4.81 135.00 138.69 1uxw s PRO 72 Ca 0.03 1.86 0.04 0.00 0.04 0.00 0.00 61.00 62.97 1uxw s PRO 72 Cb -0.19 -2.21 -0.03 0.00 0.04 0.00 0.00 34.50 32.11 1uxw s PRO 72 CO -0.08 -0.88 0.13 0.95 0.04 0.00 0.00 177.00 177.16 1uxw s THR 73 N -1.53 0.61 0.27 1.26 -4.23 -1.26 -1.33 115.64 109.42 1uxw s THR 73 Ca 0.70 -2.00 -0.03 0.00 -1.18 0.00 0.00 61.69 59.18 1uxw s THR 73 Cb -0.31 -2.46 0.19 0.00 1.34 0.00 0.00 72.50 71.26 1uxw s THR 73 CO 0.36 0.00 1.86 -0.08 -0.54 0.00 0.00 174.62 176.22 1uxw h GLU 74 N 1.95 1.01 0.02 3.99 4.57 -1.98 -3.35 114.58 120.79 1uxw h GLU 74 Ca -0.35 -0.15 -0.36 0.00 -1.18 0.00 0.00 59.36 57.31 1uxw h GLU 74 Cb 1.26 -0.18 -0.06 0.00 -0.16 0.00 0.00 28.75 29.61 1uxw h GLU 74 CO 0.57 0.80 -2.24 0.36 -1.18 0.00 0.00 179.01 177.32 1uxw n LYS 75 N -4.32 0.68 -2.19 1.92 2.85 -1.26 -4.95 118.16 110.90 1uxw n LYS 75 Ca 0.06 0.14 -0.41 0.00 -1.05 0.00 0.00 58.31 57.05 1uxw n LYS 75 Cb 0.15 -1.60 -0.03 0.00 -0.65 0.00 0.00 35.03 32.91 1uxw n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1uxw s ASP 76 N -6.20 6.87 -0.23 -5.58 1.01 -1.26 -5.00 116.67 106.29 1uxw s ASP 76 Ca -0.20 2.48 -0.08 0.00 0.71 0.00 0.00 52.55 55.46 1uxw s ASP 76 Cb 0.07 -2.62 -0.04 0.00 1.01 0.00 0.00 42.92 41.35 1uxw s ASP 76 CO 0.74 -0.52 0.09 -1.61 0.21 0.00 0.00 175.17 174.08 1uxw s GLU 77 N -0.55 3.85 0.09 8.23 0.41 -1.26 -4.71 118.70 124.76 1uxw s GLU 77 Ca 0.55 -0.39 0.06 0.00 -0.41 0.00 0.00 54.97 54.78 1uxw s GLU 77 Cb -0.37 -3.34 -0.04 0.00 -1.78 0.00 0.00 34.13 28.59 1uxw s GLU 77 CO 0.42 0.01 -0.05 0.71 -0.49 0.00 0.00 175.26 175.86 1uxw s TYR 78 N 1.11 2.86 0.22 1.61 2.02 -1.26 -0.75 117.35 123.15 1uxw s TYR 78 Ca 0.05 -0.09 -0.15 0.00 -0.37 0.00 0.00 57.07 56.50 1uxw s TYR 78 Cb -0.14 -1.49 0.01 0.00 -0.40 0.00 0.00 41.96 39.94 1uxw s TYR 78 CO 0.04 0.45 0.50 0.00 -1.57 0.00 0.00 175.55 174.96 1uxw s ALA 79 N -1.24 -0.65 -0.09 3.71 0.00 -0.82 -0.67 121.76 122.00 1uxw s ALA 79 Ca 0.23 -0.50 0.05 0.00 0.00 0.00 0.00 51.96 51.73 1uxw s ALA 79 Cb -0.11 0.91 -0.00 0.00 0.00 0.00 0.00 23.12 23.92 1uxw s ALA 79 CO 0.15 -0.82 -0.24 0.00 0.00 0.00 0.00 175.76 174.85 1uxw s ARG 81 N 0.20 3.55 -0.08 0.00 3.52 0.26 -0.70 118.95 125.71 1uxw s ARG 81 Ca -0.14 -0.56 0.03 0.00 -0.13 0.00 0.00 55.73 54.92 1uxw s ARG 81 Cb -0.17 -2.97 0.01 0.00 -1.56 0.00 0.00 34.95 30.26 1uxw s ARG 81 CO 0.07 0.05 -0.17 0.08 -0.81 0.00 0.00 175.30 174.52 1uxw s VAL 82 N 0.86 1.51 0.04 7.11 1.01 0.02 -0.87 120.40 130.08 1uxw s VAL 82 Ca -0.01 -0.70 0.07 0.00 0.00 0.00 0.00 61.98 61.34 1uxw s VAL 82 Cb -0.15 -1.34 -0.02 0.00 0.00 0.00 0.00 36.38 34.87 1uxw s VAL 82 CO 0.02 0.44 -0.19 0.21 0.00 0.00 0.00 175.10 175.58 1uxw s ASN 83 N 0.51 2.25 0.06 3.32 2.47 -0.12 -0.69 114.94 122.73 1uxw s ASN 83 Ca -0.16 -0.49 -0.23 0.00 0.42 0.00 0.00 52.86 52.40 1uxw s ASN 83 Cb -0.16 -0.18 0.06 0.00 -1.45 0.00 0.00 41.25 39.51 1uxw s ASN 83 CO 0.06 0.13 0.54 -2.28 -3.72 0.00 0.00 177.10 171.83 1uxw s HIS 84 N -0.79 -0.45 0.57 0.43 5.65 -1.26 -1.54 115.29 117.89 1uxw s HIS 84 Ca 0.06 0.49 0.26 0.00 0.25 0.00 0.00 55.06 56.12 1uxw s HIS 84 Cb -0.08 0.38 1.55 0.00 -1.18 0.00 0.00 32.58 33.24 1uxw s HIS 84 CO 0.01 -0.67 2.08 -0.24 -0.65 0.00 0.00 174.74 175.27 1uxw h VAL 85 N 2.67 0.60 0.00 0.89 3.04 -1.95 -0.67 116.25 120.82 1uxw h VAL 85 Ca -0.31 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.38 1uxw h VAL 85 Cb 1.22 0.83 0.00 0.00 -2.01 0.00 0.00 31.29 31.33 1uxw h VAL 85 CO 0.41 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.32 1uxw n THR 86 N -4.02 0.58 -4.06 3.17 -2.24 -1.26 -4.75 114.28 101.69 1uxw n THR 86 Ca 0.03 0.11 -0.35 0.00 -2.27 0.00 0.00 64.05 61.57 1uxw n THR 86 Cb 0.36 -0.80 -0.09 0.00 -2.10 0.00 0.00 70.33 67.70 1uxw n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1uxw s LEU 87 N -3.27 3.81 0.37 3.22 1.43 -0.26 -5.00 118.68 118.98 1uxw s LEU 87 Ca 0.10 0.12 0.18 0.00 -1.03 0.00 0.00 54.13 53.50 1uxw s LEU 87 Cb 0.13 -1.95 0.62 0.00 0.03 0.00 0.00 46.19 45.03 1uxw s LEU 87 CO 0.40 0.23 1.70 0.77 0.23 0.00 0.00 176.35 179.68 1uxw h SER 88 N 6.31 0.00 -5.17 2.29 4.64 -1.85 -3.44 113.55 116.33 1uxw h SER 88 Ca -0.40 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 60.83 1uxw h SER 88 Cb 1.18 0.00 -0.13 0.00 -0.31 0.00 0.00 62.40 63.13 1uxw h SER 88 CO 0.67 0.39 -0.30 0.00 -0.87 0.00 0.00 176.83 176.71 1uxw s GLN 89 N -3.54 0.96 0.46 4.77 -2.07 -1.26 -5.14 119.66 113.84 1uxw s GLN 89 Ca 0.00 -0.97 -0.25 0.00 -1.82 0.00 0.00 55.36 52.33 1uxw s GLN 89 Cb 0.11 0.37 -0.08 0.00 -1.09 0.00 0.00 33.01 32.32 1uxw s GLN 89 CO 0.69 -0.33 1.36 -2.30 -1.32 0.00 0.00 175.29 173.39 1uxw n PRO 90 N -0.13 2.02 -4.06 9.60 -0.02 -1.26 -4.92 135.00 136.24 1uxw n PRO 90 Ca -0.13 0.72 -0.35 0.00 -2.02 0.00 0.00 63.50 61.73 1uxw n PRO 90 Cb 0.63 -2.53 -0.10 0.00 -0.02 0.00 0.00 33.50 31.48 1uxw n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1uxw s LYS 91 N -2.45 3.86 -0.17 -0.52 2.20 0.13 -4.91 119.74 117.88 1uxw s LYS 91 Ca 0.63 -0.35 -0.04 0.00 -0.36 0.00 0.00 55.97 55.85 1uxw s LYS 91 Cb -0.46 -3.16 -0.02 0.00 -1.51 0.00 0.00 37.83 32.67 1uxw s LYS 91 CO 0.56 0.33 -0.03 0.42 -0.36 0.00 0.00 175.35 176.27 1uxw s ILE 92 N 0.20 3.84 -0.19 5.43 1.01 -1.26 -0.80 121.20 129.43 1uxw s ILE 92 Ca 0.04 -0.37 -0.01 0.00 0.00 0.00 0.00 60.65 60.31 1uxw s ILE 92 Cb -0.12 -2.70 0.01 0.00 0.01 0.00 0.00 42.46 39.66 1uxw s ILE 92 CO 0.01 0.47 -0.15 -0.69 0.00 0.00 0.00 174.94 174.58 1uxw s VAL 93 N 0.60 2.51 0.38 2.92 1.01 0.13 -4.98 120.40 122.97 1uxw s VAL 93 Ca -0.02 -0.79 -0.25 0.00 0.00 0.00 0.00 61.98 60.92 1uxw s VAL 93 Cb -0.14 -2.09 -0.09 0.00 0.00 0.00 0.00 36.38 34.06 1uxw s VAL 93 CO 0.02 0.50 1.06 -0.54 0.00 0.00 0.00 175.10 176.15 1uxw s LYS 94 N 1.32 4.23 0.03 2.72 1.02 -1.26 -1.09 119.74 126.70 1uxw s LYS 94 Ca 0.05 1.56 -0.30 0.00 0.02 0.00 0.00 55.97 57.30 1uxw s LYS 94 Cb -0.14 -2.64 -0.05 0.00 -0.52 0.00 0.00 37.83 34.48 1uxw s LYS 94 CO -0.09 -0.10 1.24 -0.46 -0.92 0.00 0.00 175.35 175.02 1uxw s TRP 95 N -1.58 3.27 -0.17 3.18 -0.00 0.15 -4.87 118.94 118.92 1uxw s TRP 95 Ca 0.56 1.18 0.00 0.00 -0.00 0.00 0.00 56.10 57.84 1uxw s TRP 95 Cb -0.24 -3.48 0.03 0.00 -0.00 0.00 0.00 33.47 29.79 1uxw s TRP 95 CO 0.30 -1.54 -0.11 0.34 -0.00 0.00 0.00 176.95 175.93 1uxw s ASP 96 N 1.29 2.97 0.23 5.86 -1.08 -1.26 -4.72 116.67 119.96 1uxw s ASP 96 Ca 0.59 -0.67 0.19 0.00 -0.52 0.00 0.00 52.55 52.15 1uxw s ASP 96 Cb -0.29 -1.15 0.91 0.00 -1.46 0.00 0.00 42.92 40.92 1uxw s ASP 96 CO 0.27 -0.11 1.58 -2.11 0.52 0.00 0.00 175.17 175.32 1uxw n ARG 97 N 4.76 0.13 -0.23 4.34 1.85 -1.26 -1.20 116.66 125.05 1uxw n ARG 97 Ca -0.15 0.50 0.09 0.00 -1.00 0.00 0.00 57.85 57.29 1uxw n ARG 97 Cb 0.48 -1.83 0.25 0.00 -1.05 0.00 0.00 32.46 30.32 1uxw n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1uxw n ASP 98 N -2.09 2.74 0.00 2.89 8.00 -1.26 -4.79 116.55 122.04 1uxw n ASP 98 Ca 0.01 -1.96 0.00 0.00 0.71 0.00 0.00 54.79 53.55 1uxw n ASP 98 Cb 0.12 -0.30 0.00 0.00 -0.02 0.00 0.00 41.12 40.91 1uxw n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04