#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2uwe s ILE 1 N 0.00 5.07 -0.15 1.12 1.01 -1.26 -5.07 121.20 121.92 2uwe s ILE 1 Ca 0.00 1.35 -0.01 0.00 0.00 0.00 0.00 60.65 61.99 2uwe s ILE 1 Cb 0.00 -4.00 -0.01 0.00 0.01 0.00 0.00 42.46 38.46 2uwe s ILE 1 CO 0.00 0.25 -0.11 -1.10 0.00 0.00 0.00 174.94 173.98 2uwe s GLN 2 N 0.88 3.39 -0.06 2.79 -0.21 -1.26 -4.49 119.66 120.69 2uwe s GLN 2 Ca 0.35 -0.67 0.02 0.00 0.02 0.00 0.00 55.36 55.08 2uwe s GLN 2 Cb -0.17 -2.71 0.01 0.00 1.00 0.00 0.00 33.01 31.14 2uwe s GLN 2 CO 0.16 0.13 -0.11 1.03 -2.12 0.00 0.00 175.29 174.38 2uwe s ARG 3 N 0.58 1.58 0.20 2.91 0.52 -0.17 -4.93 118.95 119.64 2uwe s ARG 3 Ca -0.07 -0.37 -0.30 0.00 -0.52 0.00 0.00 55.73 54.47 2uwe s ARG 3 Cb -0.15 -1.34 -0.08 0.00 0.52 0.00 0.00 34.95 33.90 2uwe s ARG 3 CO 0.03 0.00 0.98 -0.08 0.02 0.00 0.00 175.30 176.25 2uwe s THR 4 N 0.73 4.12 0.25 0.02 -1.32 -1.26 -1.81 115.64 116.37 2uwe s THR 4 Ca -0.13 1.98 -0.30 0.00 -1.21 0.00 0.00 61.69 62.02 2uwe s THR 4 Cb -0.15 -4.26 -0.10 0.00 -1.51 0.00 0.00 72.50 66.47 2uwe s THR 4 CO 0.03 0.41 1.47 -2.16 -2.21 0.00 0.00 174.62 172.16 2uwe s PRO 5 N -0.78 4.24 0.05 7.08 0.04 -1.26 -4.41 135.00 139.96 2uwe s PRO 5 Ca 0.44 2.36 -0.24 0.00 0.04 0.00 0.00 61.00 63.60 2uwe s PRO 5 Cb -0.26 -3.10 -0.06 0.00 0.04 0.00 0.00 34.50 31.13 2uwe s PRO 5 CO 0.33 -0.47 0.72 0.15 0.04 0.00 0.00 177.00 177.76 2uwe s LYS 6 N -0.33 4.45 -0.07 4.56 1.02 0.63 -4.92 119.74 125.07 2uwe s LYS 6 Ca 0.60 0.98 0.05 0.00 0.02 0.00 0.00 55.97 57.63 2uwe s LYS 6 Cb -0.43 -3.34 -0.01 0.00 -0.52 0.00 0.00 37.83 33.53 2uwe s LYS 6 CO 0.44 0.36 -0.24 0.42 -0.92 0.00 0.00 175.35 175.41 2uwe s ILE 7 N -0.28 2.14 -0.07 2.17 1.01 -1.26 -1.65 121.20 123.27 2uwe s ILE 7 Ca 0.36 -1.02 -0.00 0.00 0.00 0.00 0.00 60.65 59.99 2uwe s ILE 7 Cb -0.20 -1.80 0.02 0.00 0.01 0.00 0.00 42.46 40.50 2uwe s ILE 7 CO 0.22 0.57 -0.03 -1.10 0.00 0.00 0.00 174.94 174.59 2uwe s GLN 8 N -0.00 0.88 -0.15 2.79 -0.21 -0.34 -4.99 119.66 117.65 2uwe s GLN 8 Ca -0.08 -0.05 0.01 0.00 0.02 0.00 0.00 55.36 55.26 2uwe s GLN 8 Cb -0.15 -1.04 -0.00 0.00 1.00 0.00 0.00 33.01 32.82 2uwe s GLN 8 CO 0.05 -0.21 -0.17 0.54 -2.12 0.00 0.00 175.29 173.39 2uwe s VAL 9 N 1.50 2.57 0.15 1.09 0.11 -1.26 0.17 120.40 124.74 2uwe s VAL 9 Ca -0.01 -0.81 -0.24 0.00 -2.93 0.00 0.00 61.98 57.99 2uwe s VAL 9 Cb -0.13 -2.07 0.06 0.00 -1.53 0.00 0.00 36.38 32.71 2uwe s VAL 9 CO -0.04 0.52 0.75 -0.72 -3.33 0.00 0.00 175.10 172.29 2uwe s TYR 10 N 0.76 -0.34 0.06 1.54 1.13 -0.65 -4.58 117.35 115.27 2uwe s TYR 10 Ca -0.07 0.07 -0.02 0.00 -1.41 0.00 0.00 57.07 55.64 2uwe s TYR 10 Cb -0.16 0.61 -0.04 0.00 -1.10 0.00 0.00 41.96 41.27 2uwe s TYR 10 CO 0.01 -0.88 0.24 -1.54 -2.51 0.00 0.00 175.55 170.87 2uwe s SER 11 N -2.77 6.40 0.13 -0.18 1.04 -1.26 0.36 113.70 117.43 2uwe s SER 11 Ca 0.06 0.38 -0.20 0.00 0.48 0.00 0.00 55.95 56.67 2uwe s SER 11 Cb -0.02 -2.01 -0.02 0.00 0.10 0.00 0.00 66.02 64.07 2uwe s SER 11 CO -0.05 0.17 1.70 -0.09 0.98 0.00 0.00 173.24 175.96 2uwe h ARG 12 N 3.27 0.00 -6.45 4.02 2.43 -1.48 -3.44 114.38 112.73 2uwe h ARG 12 Ca -0.46 -0.00 -0.63 0.00 -0.81 0.00 0.00 59.98 58.08 2uwe h ARG 12 Cb 1.17 -0.00 -0.15 0.00 -0.42 0.00 0.00 29.97 30.57 2uwe h ARG 12 CO 0.73 0.00 -0.74 -1.01 -1.51 0.00 0.00 179.97 177.44 2uwe s HIS 13 N -6.20 2.54 0.02 2.20 3.76 -1.26 -5.05 115.29 111.30 2uwe s HIS 13 Ca -0.13 -0.26 -0.36 0.00 -0.15 0.00 0.00 55.06 54.15 2uwe s HIS 13 Cb 0.10 -1.23 -0.15 0.00 1.11 0.00 0.00 32.58 32.42 2uwe s HIS 13 CO 0.69 0.53 1.53 -2.30 -0.85 0.00 0.00 174.74 174.34 2uwe n PRO 14 N -0.02 1.51 -2.37 8.40 -0.02 -1.26 -4.85 135.00 136.39 2uwe n PRO 14 Ca -0.10 0.55 -0.43 0.00 -2.02 0.00 0.00 63.50 61.50 2uwe n PRO 14 Cb 0.56 -2.25 -0.02 0.00 -0.02 0.00 0.00 33.50 31.76 2uwe n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2uwe s ALA 15 N 1.51 3.59 -0.11 3.55 0.00 -1.26 -5.02 121.76 124.03 2uwe s ALA 15 Ca 0.86 0.62 0.03 0.00 0.00 0.00 0.00 51.96 53.47 2uwe s ALA 15 Cb -0.88 -3.59 0.01 0.00 0.00 0.00 0.00 23.12 18.66 2uwe s ALA 15 CO 0.48 -1.02 -0.20 -1.21 0.00 0.00 0.00 175.76 173.81 2uwe s GLU 16 N 2.96 2.71 0.15 0.00 2.02 -1.26 -5.10 118.70 120.17 2uwe s GLU 16 Ca 0.58 -0.75 -0.32 0.00 0.02 0.00 0.00 54.97 54.50 2uwe s GLU 16 Cb -0.25 -2.14 -0.12 0.00 0.10 0.00 0.00 34.13 31.72 2uwe s GLU 16 CO 0.20 0.07 1.76 0.09 0.02 0.00 0.00 175.26 177.40 2uwe n ASN 17 N 3.82 3.85 0.00 -0.19 3.02 -1.26 -2.05 115.26 122.44 2uwe n ASN 17 Ca -0.20 1.03 0.00 0.00 -0.03 0.00 0.00 54.58 55.38 2uwe n ASN 17 Cb 0.52 -1.53 0.00 0.00 -0.61 0.00 0.00 39.78 38.16 2uwe n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2uwe n GLY 18 N 4.02 0.72 3.38 7.41 0.00 -0.35 -5.01 105.19 115.36 2uwe n GLY 18 Ca 0.17 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.87 2uwe n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2uwe s LYS 19 N -0.32 3.34 0.43 1.61 -0.14 -0.87 -5.01 119.74 118.77 2uwe s LYS 19 Ca 0.00 -0.68 -0.25 0.00 -1.36 0.00 0.00 55.97 53.67 2uwe s LYS 19 Cb 0.00 -2.62 -0.10 0.00 -1.68 0.00 0.00 37.83 33.44 2uwe s LYS 19 CO 0.00 0.24 1.28 -1.13 -0.76 0.00 0.00 175.35 174.98 2uwe n SER 20 N 3.45 2.57 -1.80 2.83 3.41 -1.26 -4.10 113.62 118.71 2uwe n SER 20 Ca -0.18 1.10 -0.05 0.00 -0.26 0.00 0.00 58.87 59.49 2uwe n SER 20 Cb 0.53 -1.50 0.00 0.00 -0.26 0.00 0.00 64.21 62.98 2uwe n SER 20 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 2uwe n ASN 21 N 0.17 -0.85 -4.01 4.04 2.85 0.56 -4.99 115.26 113.03 2uwe n ASN 21 Ca 0.07 -1.73 -0.25 0.00 -0.11 0.00 0.00 54.58 52.55 2uwe n ASN 21 Cb 0.40 1.45 -0.17 0.00 1.24 0.00 0.00 39.78 42.70 2uwe n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 2uwe s PHE 22 N -5.37 1.48 -0.25 1.20 0.40 -1.26 -1.16 117.98 113.02 2uwe s PHE 22 Ca 0.09 -0.59 -0.15 0.00 -0.60 0.00 0.00 56.93 55.68 2uwe s PHE 22 Cb -0.02 -1.11 -0.04 0.00 0.51 0.00 0.00 43.02 42.37 2uwe s PHE 22 CO 0.07 -0.32 0.39 -1.17 0.70 0.00 0.00 175.22 174.88 2uwe s LEU 23 N 0.84 4.07 -0.03 -0.37 2.96 0.64 -1.07 118.68 125.73 2uwe s LEU 23 Ca -0.11 0.37 -0.00 0.00 -0.22 0.00 0.00 54.13 54.17 2uwe s LEU 23 Cb -0.15 -2.46 -0.04 0.00 0.50 0.00 0.00 46.19 44.04 2uwe s LEU 23 CO 0.02 -0.16 0.01 0.20 -1.32 0.00 0.00 176.35 175.10 2uwe s ASN 24 N 1.44 5.25 -0.21 3.68 0.01 0.16 -1.62 114.94 123.65 2uwe s ASN 24 Ca 0.16 0.07 0.01 0.00 -0.71 0.00 0.00 52.86 52.39 2uwe s ASN 24 Cb -0.15 -1.43 0.05 0.00 0.41 0.00 0.00 41.25 40.13 2uwe s ASN 24 CO 0.09 0.31 -0.07 0.00 -1.51 0.00 0.00 177.10 175.93 2uwe s TYR 26 N 1.43 3.25 -0.18 0.00 5.04 0.13 -1.09 117.35 125.93 2uwe s TYR 26 Ca -0.03 -0.79 -0.08 0.00 -2.44 0.00 0.00 57.07 53.72 2uwe s TYR 26 Cb -0.17 -2.57 -0.04 0.00 0.35 0.00 0.00 41.96 39.52 2uwe s TYR 26 CO -0.07 -0.63 0.10 0.14 -1.34 0.00 0.00 175.55 173.75 2uwe s VAL 27 N 1.62 5.18 0.16 3.14 -7.23 -0.54 -1.19 120.40 121.54 2uwe s VAL 27 Ca 0.04 0.10 -0.10 0.00 -1.81 0.00 0.00 61.98 60.22 2uwe s VAL 27 Cb -0.19 -3.33 -0.01 0.00 0.56 0.00 0.00 36.38 33.40 2uwe s VAL 27 CO 0.08 0.48 0.30 -0.94 -0.31 0.00 0.00 175.10 174.71 2uwe s SER 28 N 0.11 0.02 -0.38 4.85 1.04 -0.66 -0.24 113.70 118.45 2uwe s SER 28 Ca 0.08 -0.83 0.00 0.00 0.48 0.00 0.00 55.95 55.68 2uwe s SER 28 Cb -0.12 0.44 0.00 0.00 0.10 0.00 0.00 66.02 66.44 2uwe s SER 28 CO -0.00 -0.89 0.00 0.61 0.98 0.00 0.00 173.24 173.93 2uwe n GLY 29 N -0.21 0.66 3.81 7.32 0.00 -0.32 -0.27 105.19 116.18 2uwe n GLY 29 Ca -0.08 -0.66 -0.25 0.00 0.00 0.00 0.00 46.02 45.03 2uwe n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2uwe s PHE 30 N -2.08 3.17 -0.25 1.61 -0.71 -1.21 -4.41 117.98 114.09 2uwe s PHE 30 Ca 0.00 -0.02 -0.14 0.00 -1.04 0.00 0.00 56.93 55.72 2uwe s PHE 30 Cb 0.00 -1.50 0.07 0.00 -1.21 0.00 0.00 43.02 40.38 2uwe s PHE 30 CO 0.00 0.52 0.61 -1.58 -1.34 0.00 0.00 175.22 173.43 2uwe s HIS 31 N -1.82 -0.94 0.96 3.49 2.46 -0.75 -1.28 115.29 117.42 2uwe s HIS 31 Ca 0.32 1.90 -0.16 0.00 0.47 0.00 0.00 55.06 57.58 2uwe s HIS 31 Cb -0.10 0.53 0.23 0.00 -0.13 0.00 0.00 32.58 33.11 2uwe s HIS 31 CO 0.24 -0.48 1.21 -2.30 -2.47 0.00 0.00 174.74 170.94 2uwe n PRO 32 N 4.30 -1.56 0.08 2.88 -0.02 -1.26 -1.00 135.00 138.41 2uwe n PRO 32 Ca -0.21 -1.87 0.12 0.00 -2.02 0.00 0.00 63.50 59.51 2uwe n PRO 32 Cb 0.58 -1.33 0.45 0.00 -0.02 0.00 0.00 33.50 33.18 2uwe n PRO 32 CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 2uwe n SER 33 N -3.99 0.47 -4.60 2.55 3.41 -1.26 -4.73 113.62 105.46 2uwe n SER 33 Ca 0.15 0.58 -0.43 0.00 -0.26 0.00 0.00 58.87 58.91 2uwe n SER 33 Cb 0.54 -0.69 -0.03 0.00 -0.26 0.00 0.00 64.21 63.77 2uwe n SER 33 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 2uwe s ASP 34 N -3.88 5.69 -0.01 4.04 2.15 -1.26 -4.95 116.67 118.44 2uwe s ASP 34 Ca 0.08 1.72 -0.06 0.00 0.43 0.00 0.00 52.55 54.73 2uwe s ASP 34 Cb 0.12 -2.52 0.00 0.00 -0.30 0.00 0.00 42.92 40.22 2uwe s ASP 34 CO 0.45 -1.80 0.11 -0.51 -0.17 0.00 0.00 175.17 173.25 2uwe s ILE 35 N 7.52 0.07 -0.26 4.11 2.07 -1.26 -4.58 121.20 128.86 2uwe s ILE 35 Ca 0.92 -0.55 0.03 0.00 -1.41 0.00 0.00 60.65 59.63 2uwe s ILE 35 Cb -0.30 -0.35 0.06 0.00 0.13 0.00 0.00 42.46 42.01 2uwe s ILE 35 CO 0.35 -0.30 -0.10 -1.61 -1.91 0.00 0.00 174.94 171.37 2uwe s GLU 36 N -1.03 2.14 -0.14 3.50 2.02 -0.44 -5.00 118.70 119.75 2uwe s GLU 36 Ca -0.11 -1.32 0.02 0.00 0.02 0.00 0.00 54.97 53.58 2uwe s GLU 36 Cb -0.06 -2.86 0.01 0.00 0.10 0.00 0.00 34.13 31.32 2uwe s GLU 36 CO 0.01 -0.59 -0.20 0.08 0.02 0.00 0.00 175.26 174.58 2uwe s VAL 37 N 1.13 1.92 0.04 2.63 1.01 -1.26 -0.03 120.40 125.84 2uwe s VAL 37 Ca -0.08 -0.89 0.07 0.00 0.00 0.00 0.00 61.98 61.08 2uwe s VAL 37 Cb -0.20 -1.71 -0.02 0.00 0.00 0.00 0.00 36.38 34.44 2uwe s VAL 37 CO -0.05 0.52 -0.19 -1.81 0.00 0.00 0.00 175.10 173.57 2uwe s ASP 38 N 0.91 2.29 -0.12 3.32 1.01 0.43 -5.00 116.67 119.52 2uwe s ASP 38 Ca -0.06 -0.51 -0.06 0.00 0.71 0.00 0.00 52.55 52.64 2uwe s ASP 38 Cb -0.15 -0.18 -0.04 0.00 1.01 0.00 0.00 42.92 43.56 2uwe s ASP 38 CO -0.03 0.13 0.11 -0.76 0.21 0.00 0.00 175.17 174.83 2uwe s LEU 39 N -1.17 4.23 -0.03 1.23 1.43 -1.26 -0.26 118.68 122.85 2uwe s LEU 39 Ca 0.06 0.40 0.06 0.00 -1.03 0.00 0.00 54.13 53.62 2uwe s LEU 39 Cb -0.09 -2.02 -0.02 0.00 0.03 0.00 0.00 46.19 44.09 2uwe s LEU 39 CO 0.02 0.40 -0.19 -0.76 0.23 0.00 0.00 176.35 176.04 2uwe s LEU 40 N -0.95 2.44 -0.26 1.79 1.43 0.90 -0.26 118.68 123.77 2uwe s LEU 40 Ca 0.14 -0.32 0.03 0.00 -1.03 0.00 0.00 54.13 52.95 2uwe s LEU 40 Cb -0.12 -1.46 0.06 0.00 0.03 0.00 0.00 46.19 44.70 2uwe s LEU 40 CO 0.03 0.33 -0.11 -0.75 0.23 0.00 0.00 176.35 176.09 2uwe s LYS 41 N -0.73 2.27 -1.49 1.70 2.20 0.50 -2.14 119.74 122.05 2uwe s LYS 41 Ca 0.11 -1.33 -0.13 0.00 -0.36 0.00 0.00 55.97 54.27 2uwe s LYS 41 Cb -0.10 -2.89 0.07 0.00 -1.51 0.00 0.00 37.83 33.39 2uwe s LYS 41 CO 0.00 -0.56 1.04 0.09 -0.36 0.00 0.00 175.35 175.56 2uwe n ASN 42 N 4.44 -5.23 0.00 1.43 3.02 0.81 -1.59 115.26 118.14 2uwe n ASN 42 Ca -0.14 -0.72 0.00 0.00 -0.03 0.00 0.00 54.58 53.69 2uwe n ASN 42 Cb 0.42 -4.19 0.00 0.00 -0.61 0.00 0.00 39.78 35.41 2uwe n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2uwe n GLY 43 N -1.78 1.10 3.58 7.41 0.00 -1.26 -5.03 105.19 109.22 2uwe n GLY 43 Ca 0.03 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.71 2uwe n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2uwe s GLU 44 N -0.16 3.87 0.14 1.61 2.12 -0.62 -5.04 118.70 120.63 2uwe s GLU 44 Ca 0.00 -0.40 -0.33 0.00 0.36 0.00 0.00 54.97 54.60 2uwe s GLU 44 Cb 0.00 -3.17 -0.13 0.00 0.26 0.00 0.00 34.13 31.09 2uwe s GLU 44 CO 0.00 0.20 1.66 -2.13 -0.54 0.00 0.00 175.26 174.45 2uwe n ARG 45 N 3.73 2.32 -2.97 4.30 0.63 -1.26 -0.37 116.66 123.04 2uwe n ARG 45 Ca -0.17 0.84 -0.40 0.00 -0.92 0.00 0.00 57.85 57.21 2uwe n ARG 45 Cb 0.52 -2.64 -0.05 0.00 0.45 0.00 0.00 32.46 30.74 2uwe n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 2uwe s ILE 46 N 1.41 4.57 -0.04 5.15 1.01 0.63 -4.86 121.20 129.07 2uwe s ILE 46 Ca 0.80 1.68 -0.05 0.00 0.00 0.00 0.00 60.65 63.08 2uwe s ILE 46 Cb -0.63 -4.14 -0.03 0.00 0.01 0.00 0.00 42.46 37.68 2uwe s ILE 46 CO 0.38 0.43 0.26 -0.33 0.00 0.00 0.00 174.94 175.68 2uwe h GLU 47 N 5.09 -0.16 -2.44 2.79 4.39 -1.93 -3.40 114.58 118.92 2uwe h GLU 47 Ca -0.45 0.01 -0.51 0.00 0.34 0.00 0.00 59.36 58.74 2uwe h GLU 47 Cb 1.21 0.04 -0.07 0.00 -0.10 0.00 0.00 28.75 29.82 2uwe h GLU 47 CO 0.69 -0.11 1.68 1.63 -1.16 0.00 0.00 179.01 181.75 2uwe n LYS 48 N -3.85 3.16 -3.35 2.33 4.76 -1.26 -4.91 118.16 115.05 2uwe n LYS 48 Ca -0.02 -2.14 -0.39 0.00 -2.87 0.00 0.00 58.31 52.89 2uwe n LYS 48 Cb 0.06 -2.41 -0.08 0.00 -1.84 0.00 0.00 35.03 30.77 2uwe n LYS 48 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 2uwe s VAL 49 N 0.31 5.17 0.16 -0.18 1.01 -1.26 -4.79 120.40 120.82 2uwe s VAL 49 Ca 0.64 0.73 0.05 0.00 0.00 0.00 0.00 61.98 63.40 2uwe s VAL 49 Cb 0.26 -3.75 -0.04 0.00 0.00 0.00 0.00 36.38 32.85 2uwe s VAL 49 CO -0.08 0.20 0.16 -1.61 0.00 0.00 0.00 175.10 173.77 2uwe s GLU 50 N 1.63 2.97 0.13 2.72 2.02 -0.71 -4.92 118.70 122.54 2uwe s GLU 50 Ca 0.19 -0.83 0.05 0.00 0.02 0.00 0.00 54.97 54.40 2uwe s GLU 50 Cb -0.15 -2.69 -0.04 0.00 0.10 0.00 0.00 34.13 31.35 2uwe s GLU 50 CO 0.09 0.49 -0.11 -3.38 0.02 0.00 0.00 175.26 172.37 2uwe s HIS 51 N -1.75 1.24 0.87 1.61 -3.43 -1.26 -0.46 115.29 112.11 2uwe s HIS 51 Ca 0.31 -0.68 -0.12 0.00 -0.80 0.00 0.00 55.06 53.77 2uwe s HIS 51 Cb -0.10 -0.64 0.11 0.00 -1.43 0.00 0.00 32.58 30.52 2uwe s HIS 51 CO 0.24 0.07 1.10 -1.54 -2.00 0.00 0.00 174.74 172.62 2uwe s SER 52 N -2.81 3.81 0.18 7.38 1.04 -0.07 -4.99 113.70 118.24 2uwe s SER 52 Ca 0.12 1.28 -0.30 0.00 0.48 0.00 0.00 55.95 57.53 2uwe s SER 52 Cb -0.01 -1.96 -0.08 0.00 0.10 0.00 0.00 66.02 64.07 2uwe s SER 52 CO 0.01 -2.40 1.04 -1.81 0.98 0.00 0.00 173.24 171.05 2uwe s ASP 53 N -3.74 7.39 -0.02 7.02 1.01 -1.26 -4.75 116.67 122.33 2uwe s ASP 53 Ca 0.63 2.01 -0.33 0.00 0.71 0.00 0.00 52.55 55.57 2uwe s ASP 53 Cb -0.16 -2.60 -0.11 0.00 1.01 0.00 0.00 42.92 41.06 2uwe s ASP 53 CO 0.55 -0.11 1.89 -0.11 0.21 0.00 0.00 175.17 177.60 2uwe n LEU 54 N 2.22 3.71 0.00 1.23 7.94 -1.26 -4.98 117.00 125.86 2uwe n LEU 54 Ca 0.01 0.96 -0.25 0.00 -1.11 0.00 0.00 56.01 55.62 2uwe n LEU 54 Cb 0.47 -1.44 -0.07 0.00 0.53 0.00 0.00 43.42 42.91 2uwe n LEU 54 CO 0.52 0.03 -0.17 -0.24 -1.11 0.00 0.00 177.39 176.43 2uwe n SER 55 N 6.64 1.42 -3.95 1.96 2.88 -1.24 -5.06 113.62 116.27 2uwe n SER 55 Ca 0.21 -3.12 -0.09 0.00 -1.33 0.00 0.00 58.87 54.54 2uwe n SER 55 Cb 0.34 0.95 -0.08 0.00 -0.75 0.00 0.00 64.21 64.67 2uwe n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 2uwe s PHE 56 N -3.02 0.37 0.70 0.66 -0.71 -1.26 -2.23 117.98 112.49 2uwe s PHE 56 Ca 0.18 -0.77 0.02 0.00 -1.04 0.00 0.00 56.93 55.33 2uwe s PHE 56 Cb 0.01 -0.12 0.13 0.00 -1.21 0.00 0.00 43.02 41.83 2uwe s PHE 56 CO 0.13 -0.62 0.96 -1.12 -1.34 0.00 0.00 175.22 173.22 2uwe s SER 57 N -2.94 4.47 0.30 1.98 0.01 -0.34 -4.96 113.70 112.22 2uwe s SER 57 Ca 0.13 -0.56 -0.00 0.00 1.31 0.00 0.00 55.95 56.83 2uwe s SER 57 Cb 0.04 0.19 0.50 0.00 0.21 0.00 0.00 66.02 66.97 2uwe s SER 57 CO -0.04 -1.79 1.92 0.11 0.41 0.00 0.00 173.24 173.85 2uwe h LYS 58 N -0.38 1.03 0.00 12.44 1.57 -2.03 -0.80 116.57 128.41 2uwe h LYS 58 Ca -0.33 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.38 2uwe h LYS 58 Cb 1.27 -0.23 0.00 0.00 0.08 0.00 0.00 32.23 33.35 2uwe h LYS 58 CO 0.39 0.68 0.00 -0.40 -0.57 0.00 0.00 179.45 179.55 2uwe n ASP 59 N -4.47 0.00 0.00 0.86 5.75 -1.26 -4.86 116.55 112.58 2uwe n ASP 59 Ca 0.13 -1.23 0.00 0.00 -0.01 0.00 0.00 54.79 53.68 2uwe n ASP 59 Cb 0.16 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.25 2uwe n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 2uwe n TRP 60 N -0.71 0.00 -2.75 2.11 7.02 -0.31 -5.03 117.44 117.78 2uwe n TRP 60 Ca 0.08 0.00 -0.40 0.00 -1.02 0.00 0.00 57.50 56.15 2uwe n TRP 60 Cb 0.04 0.00 -0.05 0.00 -2.42 0.00 0.00 31.31 28.87 2uwe n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2uwe s SER 61 N -2.93 7.58 0.68 -0.99 1.04 -1.26 -4.71 113.70 113.10 2uwe s SER 61 Ca 0.00 1.88 -0.11 0.00 0.48 0.00 0.00 55.95 58.20 2uwe s SER 61 Cb 0.00 -2.60 -0.00 0.00 0.10 0.00 0.00 66.02 63.52 2uwe s SER 61 CO 0.00 0.07 1.05 -0.36 0.98 0.00 0.00 173.24 174.98 2uwe s PHE 62 N -0.69 3.27 -0.04 5.02 0.08 -0.40 -1.20 117.98 124.01 2uwe s PHE 62 Ca 0.43 1.36 -0.12 0.00 0.12 0.00 0.00 56.93 58.72 2uwe s PHE 62 Cb -0.25 -2.85 0.02 0.00 -0.57 0.00 0.00 43.02 39.38 2uwe s PHE 62 CO 0.31 -1.09 0.27 1.52 -0.10 0.00 0.00 175.22 176.14 2uwe s TYR 63 N -3.10 -0.19 -0.05 0.36 -0.85 -0.94 -1.17 117.35 111.40 2uwe s TYR 63 Ca 0.57 0.37 -0.06 0.00 -0.52 0.00 0.00 57.07 57.43 2uwe s TYR 63 Cb -0.13 0.08 0.01 0.00 0.38 0.00 0.00 41.96 42.30 2uwe s TYR 63 CO 0.55 -0.29 0.17 -0.51 -1.52 0.00 0.00 175.55 173.95 2uwe s LEU 64 N -0.83 1.36 -0.25 -3.49 1.43 0.67 -3.64 118.68 113.92 2uwe s LEU 64 Ca -0.09 0.25 -0.06 0.00 -1.03 0.00 0.00 54.13 53.20 2uwe s LEU 64 Cb -0.05 0.63 -0.01 0.00 0.03 0.00 0.00 46.19 46.80 2uwe s LEU 64 CO 0.02 -0.13 0.02 -0.22 0.23 0.00 0.00 176.35 176.28 2uwe s LEU 65 N -0.21 3.33 -0.15 1.79 2.96 -1.26 -1.47 118.68 123.67 2uwe s LEU 65 Ca -0.03 -0.44 -0.07 0.00 -0.22 0.00 0.00 54.13 53.37 2uwe s LEU 65 Cb -0.03 -1.83 -0.04 0.00 0.50 0.00 0.00 46.19 44.79 2uwe s LEU 65 CO 0.01 -0.07 0.09 -0.31 -1.32 0.00 0.00 176.35 174.74 2uwe s TYR 66 N 1.52 3.38 -0.02 5.38 1.51 -0.25 -0.89 117.35 127.99 2uwe s TYR 66 Ca 0.05 0.29 -0.13 0.00 -1.01 0.00 0.00 57.07 56.27 2uwe s TYR 66 Cb -0.15 -2.00 0.02 0.00 -0.11 0.00 0.00 41.96 39.72 2uwe s TYR 66 CO 0.00 0.43 0.27 1.52 -1.11 0.00 0.00 175.55 176.66 2uwe s TYR 67 N -0.32 -0.14 -0.03 2.71 1.13 0.39 0.49 117.35 121.57 2uwe s TYR 67 Ca 0.10 0.21 -0.14 0.00 -1.41 0.00 0.00 57.07 55.82 2uwe s TYR 67 Cb -0.12 0.07 0.02 0.00 -1.10 0.00 0.00 41.96 40.83 2uwe s TYR 67 CO 0.01 -0.35 0.31 -0.08 -2.51 0.00 0.00 175.55 172.93 2uwe s THR 68 N -1.25 0.05 0.05 -3.49 -1.32 -0.64 -1.74 115.64 107.30 2uwe s THR 68 Ca -0.13 -0.40 -0.30 0.00 -1.21 0.00 0.00 61.69 59.65 2uwe s THR 68 Cb -0.06 -0.59 -0.05 0.00 -1.51 0.00 0.00 72.50 70.29 2uwe s THR 68 CO 0.03 -0.22 1.16 -0.70 -2.21 0.00 0.00 174.62 172.69 2uwe s GLU 69 N -1.08 4.46 0.11 7.08 2.12 -1.26 -0.26 118.70 129.87 2uwe s GLU 69 Ca -0.11 1.71 -0.11 0.00 0.36 0.00 0.00 54.97 56.82 2uwe s GLU 69 Cb -0.05 -3.36 0.01 0.00 0.26 0.00 0.00 34.13 30.99 2uwe s GLU 69 CO 0.04 -0.21 0.26 -0.59 -0.54 0.00 0.00 175.26 174.21 2uwe s PHE 70 N 1.01 0.10 -0.32 5.30 -0.71 -0.31 -4.91 117.98 118.14 2uwe s PHE 70 Ca 0.57 -0.49 -0.01 0.00 -1.04 0.00 0.00 56.93 55.96 2uwe s PHE 70 Cb -0.28 0.03 0.06 0.00 -1.21 0.00 0.00 43.02 41.62 2uwe s PHE 70 CO 0.29 -0.61 0.03 0.99 -1.34 0.00 0.00 175.22 174.57 2uwe s THR 71 N -3.86 2.94 0.29 -4.49 2.01 -1.26 -0.32 115.64 110.95 2uwe s THR 71 Ca 0.06 -1.56 -0.29 0.00 0.31 0.00 0.00 61.69 60.21 2uwe s THR 71 Cb 0.04 -2.77 -0.10 0.00 0.01 0.00 0.00 72.50 69.67 2uwe s THR 71 CO -0.10 -0.22 1.41 -2.84 -0.69 0.00 0.00 174.62 172.18 2uwe s PRO 72 N 1.21 4.27 0.37 4.92 0.02 -1.26 -4.83 135.00 139.69 2uwe s PRO 72 Ca -0.02 2.32 0.03 0.00 0.02 0.00 0.00 61.00 63.35 2uwe s PRO 72 Cb -0.20 -3.08 -0.04 0.00 0.02 0.00 0.00 34.50 31.20 2uwe s PRO 72 CO -0.02 -0.37 0.10 0.95 -0.33 0.00 0.00 177.00 177.33 2uwe s THR 73 N -0.51 0.81 0.05 0.99 -4.23 -1.26 -1.21 115.64 110.28 2uwe s THR 73 Ca 0.55 -2.00 -0.22 0.00 -1.18 0.00 0.00 61.69 58.85 2uwe s THR 73 Cb -0.42 -2.53 -0.13 0.00 1.34 0.00 0.00 72.50 70.76 2uwe s THR 73 CO 0.49 0.00 1.48 -0.08 -0.54 0.00 0.00 174.62 175.97 2uwe h GLU 74 N 1.95 0.23 0.00 3.99 4.81 -1.98 -3.36 114.58 120.23 2uwe h GLU 74 Ca -0.38 -0.07 0.00 0.00 -0.13 0.00 0.00 59.36 58.78 2uwe h GLU 74 Cb 1.26 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 30.62 2uwe h GLU 74 CO 0.62 0.47 -1.04 1.63 -0.73 0.00 0.00 179.01 179.96 2uwe n LYS 75 N -4.78 0.52 -2.75 1.92 5.02 -1.26 -4.91 118.16 111.92 2uwe n LYS 75 Ca -0.06 0.07 -0.41 0.00 -2.02 0.00 0.00 58.31 55.90 2uwe n LYS 75 Cb 0.21 -1.75 -0.04 0.00 -0.02 0.00 0.00 35.03 33.43 2uwe n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 2uwe s ASP 76 N -4.93 7.47 -0.13 4.39 1.01 -1.26 -5.05 116.67 118.17 2uwe s ASP 76 Ca 0.00 1.75 -0.05 0.00 0.71 0.00 0.00 52.55 54.97 2uwe s ASP 76 Cb 0.11 -2.58 -0.04 0.00 1.01 0.00 0.00 42.92 41.43 2uwe s ASP 76 CO 0.79 -0.07 0.05 -1.61 0.21 0.00 0.00 175.17 174.54 2uwe s GLU 77 N 0.03 3.43 0.08 8.23 2.02 -1.26 -4.76 118.70 126.46 2uwe s GLU 77 Ca 0.46 -0.34 0.09 0.00 0.02 0.00 0.00 54.97 55.21 2uwe s GLU 77 Cb -0.23 -3.01 -0.03 0.00 0.10 0.00 0.00 34.13 30.96 2uwe s GLU 77 CO 0.29 0.56 -0.24 0.71 0.02 0.00 0.00 175.26 176.61 2uwe s TYR 78 N -0.46 2.04 0.19 1.61 1.51 -1.26 -0.14 117.35 120.85 2uwe s TYR 78 Ca 0.09 -0.39 -0.14 0.00 -1.01 0.00 0.00 57.07 55.62 2uwe s TYR 78 Cb -0.12 -1.17 0.01 0.00 -0.11 0.00 0.00 41.96 40.57 2uwe s TYR 78 CO 0.02 0.18 0.43 0.00 -1.11 0.00 0.00 175.55 175.07 2uwe s ALA 79 N -0.94 -0.51 -0.13 3.71 0.00 -0.91 -0.49 121.76 122.50 2uwe s ALA 79 Ca 0.10 -0.55 0.03 0.00 0.00 0.00 0.00 51.96 51.53 2uwe s ALA 79 Cb -0.10 0.88 0.01 0.00 0.00 0.00 0.00 23.12 23.91 2uwe s ALA 79 CO 0.03 -0.76 -0.21 0.00 0.00 0.00 0.00 175.76 174.83 2uwe s ARG 81 N 0.79 3.27 -0.08 0.00 3.52 0.64 -0.33 118.95 126.77 2uwe s ARG 81 Ca -0.08 -0.71 0.05 0.00 -0.13 0.00 0.00 55.73 54.86 2uwe s ARG 81 Cb -0.16 -3.12 -0.01 0.00 -1.56 0.00 0.00 34.95 30.11 2uwe s ARG 81 CO -0.01 -0.28 -0.24 0.08 -0.81 0.00 0.00 175.30 174.05 2uwe s VAL 82 N 1.48 2.13 0.06 7.11 1.01 0.46 -0.43 120.40 132.21 2uwe s VAL 82 Ca 0.04 -1.02 0.10 0.00 0.00 0.00 0.00 61.98 61.10 2uwe s VAL 82 Cb -0.15 -1.79 -0.03 0.00 0.00 0.00 0.00 36.38 34.40 2uwe s VAL 82 CO -0.01 0.56 -0.26 0.21 0.00 0.00 0.00 175.10 175.60 2uwe s ASN 83 N 0.09 3.17 0.17 3.32 3.04 0.95 0.09 114.94 125.78 2uwe s ASN 83 Ca -0.11 -0.62 -0.17 0.00 0.04 0.00 0.00 52.86 52.00 2uwe s ASN 83 Cb -0.16 -0.27 0.03 0.00 -1.54 0.00 0.00 41.25 39.31 2uwe s ASN 83 CO 0.06 0.24 0.47 -2.28 -3.04 0.00 0.00 177.10 172.55 2uwe s HIS 84 N -0.86 -0.12 0.41 0.43 2.46 -1.26 -1.33 115.29 115.02 2uwe s HIS 84 Ca 0.12 -0.21 0.07 0.00 0.47 0.00 0.00 55.06 55.51 2uwe s HIS 84 Cb -0.10 0.33 0.86 0.00 -0.13 0.00 0.00 32.58 33.53 2uwe s HIS 84 CO 0.03 -0.84 2.04 0.28 -2.47 0.00 0.00 174.74 173.78 2uwe h VAL 85 N 2.26 1.11 0.00 0.89 2.07 -1.95 -1.87 116.25 118.76 2uwe h VAL 85 Ca -0.31 -0.26 0.00 0.00 0.82 0.00 0.00 66.70 66.96 2uwe h VAL 85 Cb 1.26 0.60 0.00 0.00 -1.52 0.00 0.00 31.29 31.63 2uwe h VAL 85 CO 0.41 0.12 0.00 0.71 0.02 0.00 0.00 177.57 178.83 2uwe h THR 86 N 0.51 0.00 -3.39 2.57 1.35 -1.92 -3.44 112.91 108.59 2uwe h THR 86 Ca 0.13 -0.50 -0.61 0.00 -0.55 0.00 0.00 66.41 64.88 2uwe h THR 86 Cb -0.01 1.50 -0.13 0.00 -1.73 0.00 0.00 68.15 67.78 2uwe h THR 86 CO -0.02 0.00 -0.49 -0.76 -0.25 0.00 0.00 175.52 173.99 2uwe s LEU 87 N -6.15 4.17 0.34 3.87 1.43 -0.70 -4.97 118.68 116.68 2uwe s LEU 87 Ca 0.01 0.19 0.15 0.00 -1.03 0.00 0.00 54.13 53.45 2uwe s LEU 87 Cb 0.09 -2.10 0.60 0.00 0.03 0.00 0.00 46.19 44.81 2uwe s LEU 87 CO 0.54 0.14 1.72 0.28 0.23 0.00 0.00 176.35 179.26 2uwe h SER 88 N 6.99 0.00 -4.44 2.29 0.02 -1.85 -3.43 113.55 113.13 2uwe h SER 88 Ca -0.40 0.00 -0.28 0.00 -0.84 0.00 0.00 61.79 60.27 2uwe h SER 88 Cb 1.16 0.00 -0.24 0.00 0.14 0.00 0.00 62.40 63.46 2uwe h SER 88 CO 0.72 0.45 -0.74 -1.10 -1.14 0.00 0.00 176.83 175.03 2uwe s GLN 89 N -3.73 0.44 -0.09 3.45 -0.21 -1.26 -5.11 119.66 113.15 2uwe s GLN 89 Ca -0.01 -0.51 -0.31 0.00 0.02 0.00 0.00 55.36 54.55 2uwe s GLN 89 Cb 0.12 -0.28 -0.09 0.00 1.00 0.00 0.00 33.01 33.77 2uwe s GLN 89 CO 0.72 0.06 2.03 -0.35 -2.12 0.00 0.00 175.29 175.63 2uwe n PRO 90 N 2.07 2.35 -2.53 2.91 -0.04 -1.26 -4.89 135.00 133.62 2uwe n PRO 90 Ca -0.19 0.81 -0.42 0.00 -0.04 0.00 0.00 63.50 63.65 2uwe n PRO 90 Cb 0.56 -2.95 -0.03 0.00 -0.04 0.00 0.00 33.50 31.05 2uwe n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 2uwe s LYS 91 N 5.00 4.37 -0.18 0.54 2.20 0.11 -4.79 119.74 127.00 2uwe s LYS 91 Ca 0.94 1.59 -0.06 0.00 -0.36 0.00 0.00 55.97 58.08 2uwe s LYS 91 Cb -0.50 -3.55 -0.04 0.00 -1.51 0.00 0.00 37.83 32.23 2uwe s LYS 91 CO 0.43 -0.41 0.03 0.42 -0.36 0.00 0.00 175.35 175.47 2uwe s ILE 92 N 2.14 4.53 -0.17 5.43 1.01 -1.26 -0.41 121.20 132.47 2uwe s ILE 92 Ca 0.54 -0.13 0.00 0.00 0.00 0.00 0.00 60.65 61.06 2uwe s ILE 92 Cb -0.23 -3.03 0.04 0.00 0.01 0.00 0.00 42.46 39.25 2uwe s ILE 92 CO 0.21 0.47 -0.10 -0.69 0.00 0.00 0.00 174.94 174.83 2uwe s VAL 93 N 0.38 1.44 0.39 2.92 1.01 0.55 -4.96 120.40 122.14 2uwe s VAL 93 Ca 0.01 -0.78 -0.24 0.00 0.00 0.00 0.00 61.98 60.97 2uwe s VAL 93 Cb -0.13 -1.50 -0.09 0.00 0.00 0.00 0.00 36.38 34.66 2uwe s VAL 93 CO 0.01 0.23 1.03 -0.54 0.00 0.00 0.00 175.10 175.84 2uwe s LYS 94 N 1.50 4.22 -0.35 2.72 1.02 -1.26 -0.32 119.74 127.27 2uwe s LYS 94 Ca 0.01 1.47 -0.29 0.00 0.02 0.00 0.00 55.97 57.19 2uwe s LYS 94 Cb -0.15 -2.56 0.01 0.00 -0.52 0.00 0.00 37.83 34.61 2uwe s LYS 94 CO -0.09 -0.08 1.30 -0.46 -0.92 0.00 0.00 175.35 175.10 2uwe s TRP 95 N -1.67 2.66 -0.40 3.18 -0.00 0.36 -4.88 118.94 118.18 2uwe s TRP 95 Ca 0.57 0.82 -0.08 0.00 -0.00 0.00 0.00 56.10 57.41 2uwe s TRP 95 Cb -0.21 -4.06 0.07 0.00 -0.00 0.00 0.00 33.47 29.27 2uwe s TRP 95 CO 0.27 -1.67 0.21 0.34 -0.00 0.00 0.00 176.95 176.10 2uwe s ASP 96 N 2.97 5.51 0.21 5.86 2.15 -1.26 -4.80 116.67 127.31 2uwe s ASP 96 Ca 0.56 -1.47 0.09 0.00 0.43 0.00 0.00 52.55 52.16 2uwe s ASP 96 Cb -0.14 -1.94 0.12 0.00 -0.30 0.00 0.00 42.92 40.66 2uwe s ASP 96 CO 0.26 -0.48 1.48 0.08 -0.17 0.00 0.00 175.17 176.33 2uwe h ARG 97 N 8.31 0.00 -0.98 4.34 0.11 -1.94 -3.26 114.38 120.96 2uwe h ARG 97 Ca -0.22 0.00 -0.29 0.00 0.10 0.00 0.00 59.98 59.58 2uwe h ARG 97 Cb 1.08 0.00 -0.17 0.00 1.11 0.00 0.00 29.97 31.99 2uwe h ARG 97 CO 0.71 0.77 0.36 -0.25 0.10 0.00 0.00 179.97 181.66 2uwe n ASP 98 N -3.61 3.47 0.00 0.08 8.00 -1.26 -4.98 116.55 118.25 2uwe n ASP 98 Ca -0.01 -2.92 0.10 0.00 0.71 0.00 0.00 54.79 52.67 2uwe n ASP 98 Cb 0.75 -0.69 0.59 0.00 -0.02 0.00 0.00 41.12 41.74 2uwe n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61