#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gsu s ILE 1 N 0.00 3.82 -0.05 1.12 -4.36 -1.26 -5.06 121.20 115.41 3gsu s ILE 1 Ca 0.00 1.72 -0.00 0.00 -0.26 0.00 0.00 60.65 62.11 3gsu s ILE 1 Cb 0.00 -4.09 0.03 0.00 1.25 0.00 0.00 42.46 39.64 3gsu s ILE 1 CO 0.00 0.36 -0.01 -1.10 0.24 0.00 0.00 174.94 174.43 3gsu s GLN 2 N -0.94 0.57 -0.05 0.37 -0.21 -1.26 -4.42 119.66 113.72 3gsu s GLN 2 Ca 0.45 0.04 0.04 0.00 0.02 0.00 0.00 55.36 55.91 3gsu s GLN 2 Cb -0.29 -0.77 -0.00 0.00 1.00 0.00 0.00 33.01 32.95 3gsu s GLN 2 CO 0.36 -0.18 -0.18 1.03 -2.12 0.00 0.00 175.29 174.21 3gsu s ARG 3 N 1.35 1.87 0.15 2.91 0.52 -0.08 -4.95 118.95 120.72 3gsu s ARG 3 Ca -0.05 -0.62 -0.22 0.00 -0.52 0.00 0.00 55.73 54.31 3gsu s ARG 3 Cb -0.13 -1.61 -0.08 0.00 0.52 0.00 0.00 34.95 33.65 3gsu s ARG 3 CO -0.02 0.23 0.71 -0.08 0.02 0.00 0.00 175.30 176.16 3gsu s THR 4 N 0.08 4.51 0.31 0.02 -1.32 -1.26 -2.05 115.64 115.93 3gsu s THR 4 Ca -0.05 1.48 -0.29 0.00 -1.21 0.00 0.00 61.69 61.62 3gsu s THR 4 Cb -0.12 -4.02 -0.10 0.00 -1.51 0.00 0.00 72.50 66.75 3gsu s THR 4 CO 0.03 0.47 1.21 -2.16 -2.21 0.00 0.00 174.62 171.96 3gsu s PRO 5 N -1.30 4.48 0.31 7.08 0.04 -1.26 -4.35 135.00 140.00 3gsu s PRO 5 Ca 0.35 2.03 -0.14 0.00 0.04 0.00 0.00 61.00 63.28 3gsu s PRO 5 Cb -0.21 -3.13 -0.09 0.00 0.04 0.00 0.00 34.50 31.12 3gsu s PRO 5 CO 0.23 -0.01 0.71 0.15 0.04 0.00 0.00 177.00 178.13 3gsu s LYS 6 N -1.60 3.98 -0.04 4.56 1.02 0.67 -4.90 119.74 123.42 3gsu s LYS 6 Ca 0.47 0.62 0.01 0.00 0.02 0.00 0.00 55.97 57.09 3gsu s LYS 6 Cb -0.36 -2.46 0.02 0.00 -0.52 0.00 0.00 37.83 34.52 3gsu s LYS 6 CO 0.47 0.17 -0.03 0.42 -0.92 0.00 0.00 175.35 175.47 3gsu s ILE 7 N -1.97 0.41 -0.04 2.17 1.01 -1.26 -1.76 121.20 119.77 3gsu s ILE 7 Ca 0.53 -0.04 0.05 0.00 0.00 0.00 0.00 60.65 61.19 3gsu s ILE 7 Cb -0.10 -0.47 -0.01 0.00 0.01 0.00 0.00 42.46 41.89 3gsu s ILE 7 CO 0.18 0.20 -0.18 -1.10 0.00 0.00 0.00 174.94 174.04 3gsu s GLN 8 N 1.06 1.83 -0.11 2.79 -0.21 -0.57 -5.00 119.66 119.44 3gsu s GLN 8 Ca -0.09 -0.64 0.03 0.00 0.02 0.00 0.00 55.36 54.67 3gsu s GLN 8 Cb -0.14 -1.60 -0.00 0.00 1.00 0.00 0.00 33.01 32.27 3gsu s GLN 8 CO -0.01 0.27 -0.21 0.08 -2.12 0.00 0.00 175.29 173.31 3gsu s VAL 9 N -0.03 2.35 0.03 1.09 1.01 -1.26 -0.81 120.40 122.78 3gsu s VAL 9 Ca -0.03 -0.91 -0.28 0.00 0.00 0.00 0.00 61.98 60.76 3gsu s VAL 9 Cb -0.11 -1.93 0.09 0.00 0.00 0.00 0.00 36.38 34.43 3gsu s VAL 9 CO 0.02 0.55 0.96 -0.72 0.00 0.00 0.00 175.10 175.91 3gsu s TYR 10 N 0.34 -0.24 0.23 5.22 1.13 -0.69 -4.61 117.35 118.74 3gsu s TYR 10 Ca -0.17 0.06 -0.05 0.00 -1.41 0.00 0.00 57.07 55.50 3gsu s TYR 10 Cb -0.17 0.57 -0.05 0.00 -1.10 0.00 0.00 41.96 41.20 3gsu s TYR 10 CO 0.08 -0.59 0.49 -1.54 -2.51 0.00 0.00 175.55 171.47 3gsu s SER 11 N -2.64 6.48 0.10 -0.18 1.04 -1.26 0.13 113.70 117.36 3gsu s SER 11 Ca 0.08 0.67 -0.18 0.00 0.48 0.00 0.00 55.95 57.01 3gsu s SER 11 Cb -0.01 -2.12 -0.06 0.00 0.10 0.00 0.00 66.02 63.93 3gsu s SER 11 CO -0.05 -0.10 1.56 -0.09 0.98 0.00 0.00 173.24 175.55 3gsu h ARG 12 N 2.13 0.49 -6.06 4.02 2.43 -1.39 -3.46 114.38 112.55 3gsu h ARG 12 Ca -0.47 -0.14 -0.58 0.00 -0.81 0.00 0.00 59.98 57.98 3gsu h ARG 12 Cb 1.18 -0.05 -0.11 0.00 -0.42 0.00 0.00 29.97 30.57 3gsu h ARG 12 CO 0.68 0.61 -0.63 -1.01 -1.51 0.00 0.00 179.97 178.11 3gsu s HIS 13 N -5.12 2.55 0.21 2.20 3.76 -1.26 -5.04 115.29 112.58 3gsu s HIS 13 Ca -0.13 -0.40 -0.32 0.00 -0.15 0.00 0.00 55.06 54.06 3gsu s HIS 13 Cb 0.08 -1.41 -0.14 0.00 1.11 0.00 0.00 32.58 32.22 3gsu s HIS 13 CO 0.75 0.51 1.28 -2.30 -0.85 0.00 0.00 174.74 174.14 3gsu n PRO 14 N -0.92 1.61 -2.99 8.40 -0.02 -1.26 -4.88 135.00 134.94 3gsu n PRO 14 Ca -0.05 0.57 -0.41 0.00 -2.02 0.00 0.00 63.50 61.60 3gsu n PRO 14 Cb 0.62 -2.15 -0.05 0.00 -0.02 0.00 0.00 33.50 31.90 3gsu n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3gsu s ALA 15 N -0.13 3.58 -0.03 3.55 0.00 -1.26 -5.04 121.76 122.42 3gsu s ALA 15 Ca 0.70 -0.17 0.01 0.00 0.00 0.00 0.00 51.96 52.50 3gsu s ALA 15 Cb -0.75 -3.14 0.02 0.00 0.00 0.00 0.00 23.12 19.26 3gsu s ALA 15 CO 0.51 -0.72 -0.02 -1.21 0.00 0.00 0.00 175.76 174.31 3gsu s GLU 16 N 2.33 0.48 0.26 0.00 2.02 -1.26 -5.13 118.70 117.40 3gsu s GLU 16 Ca 0.33 -0.02 -0.31 0.00 0.02 0.00 0.00 54.97 54.99 3gsu s GLU 16 Cb -0.16 -0.58 -0.13 0.00 0.10 0.00 0.00 34.13 33.37 3gsu s GLU 16 CO 0.10 -0.08 1.50 0.09 0.02 0.00 0.00 175.26 176.89 3gsu n ASN 17 N 3.94 3.27 0.00 -0.19 3.02 -1.26 -1.87 115.26 122.18 3gsu n ASN 17 Ca -0.25 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.44 3gsu n ASN 17 Cb 0.51 -1.50 0.00 0.00 -0.61 0.00 0.00 39.78 38.18 3gsu n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3gsu n GLY 18 N 2.25 1.00 3.19 7.41 0.00 -0.48 -5.00 105.19 113.57 3gsu n GLY 18 Ca 0.11 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.79 3gsu n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3gsu s LYS 19 N -0.19 3.08 0.44 1.61 1.02 -0.78 -5.00 119.74 119.91 3gsu s LYS 19 Ca 0.00 -0.80 -0.24 0.00 0.02 0.00 0.00 55.97 54.95 3gsu s LYS 19 Cb 0.00 -2.79 -0.10 0.00 -0.52 0.00 0.00 37.83 34.42 3gsu s LYS 19 CO 0.00 -0.25 1.16 0.45 -0.92 0.00 0.00 175.35 175.80 3gsu n SER 20 N 4.68 1.99 -2.30 2.83 2.88 -1.26 -4.26 113.62 118.17 3gsu n SER 20 Ca -0.19 1.06 -0.07 0.00 -1.33 0.00 0.00 58.87 58.34 3gsu n SER 20 Cb 0.50 -1.44 0.02 0.00 -0.75 0.00 0.00 64.21 62.53 3gsu n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3gsu n ASN 21 N 0.21 -1.58 -4.16 -3.46 2.85 0.49 -4.99 115.26 104.61 3gsu n ASN 21 Ca 0.08 -2.18 -0.27 0.00 -0.11 0.00 0.00 54.58 52.11 3gsu n ASN 21 Cb 0.40 2.66 -0.16 0.00 1.24 0.00 0.00 39.78 43.92 3gsu n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3gsu s PHE 22 N -4.01 1.83 -0.22 1.20 0.40 -1.26 -1.04 117.98 114.87 3gsu s PHE 22 Ca 0.13 -0.51 -0.11 0.00 -0.60 0.00 0.00 56.93 55.84 3gsu s PHE 22 Cb -0.03 -1.22 -0.05 0.00 0.51 0.00 0.00 43.02 42.23 3gsu s PHE 22 CO 0.09 -0.16 0.16 -1.17 0.70 0.00 0.00 175.22 174.84 3gsu s LEU 23 N -0.05 4.16 -0.03 -0.37 2.96 0.15 -0.89 118.68 124.61 3gsu s LEU 23 Ca -0.02 0.18 0.02 0.00 -0.22 0.00 0.00 54.13 54.09 3gsu s LEU 23 Cb -0.11 -2.12 -0.03 0.00 0.50 0.00 0.00 46.19 44.43 3gsu s LEU 23 CO 0.02 0.11 -0.07 0.20 -1.32 0.00 0.00 176.35 175.29 3gsu s ASN 24 N 0.75 4.58 -0.22 3.68 0.01 0.12 -1.79 114.94 122.07 3gsu s ASN 24 Ca 0.08 -0.10 0.01 0.00 -0.71 0.00 0.00 52.86 52.14 3gsu s ASN 24 Cb -0.12 -1.09 0.05 0.00 0.41 0.00 0.00 41.25 40.50 3gsu s ASN 24 CO 0.02 0.32 -0.06 0.00 -1.51 0.00 0.00 177.10 175.86 3gsu s TYR 26 N 1.42 3.22 -0.09 0.00 5.04 0.01 -0.53 117.35 126.41 3gsu s TYR 26 Ca -0.04 0.09 0.03 0.00 -2.44 0.00 0.00 57.07 54.70 3gsu s TYR 26 Cb -0.18 -2.36 -0.01 0.00 0.35 0.00 0.00 41.96 39.76 3gsu s TYR 26 CO -0.07 -0.16 -0.19 0.14 -1.34 0.00 0.00 175.55 173.94 3gsu s VAL 27 N 1.69 2.59 0.22 3.14 -7.23 -0.14 -1.52 120.40 119.15 3gsu s VAL 27 Ca 0.07 -0.85 -0.11 0.00 -1.81 0.00 0.00 61.98 59.28 3gsu s VAL 27 Cb -0.16 -2.02 -0.01 0.00 0.56 0.00 0.00 36.38 34.75 3gsu s VAL 27 CO 0.10 0.55 0.40 -0.94 -0.31 0.00 0.00 175.10 174.90 3gsu s SER 28 N 0.06 -0.05 -0.84 4.85 1.04 -0.72 -0.82 113.70 117.22 3gsu s SER 28 Ca -0.08 -0.94 0.00 0.00 0.48 0.00 0.00 55.95 55.41 3gsu s SER 28 Cb -0.15 0.53 0.00 0.00 0.10 0.00 0.00 66.02 66.50 3gsu s SER 28 CO 0.05 -1.04 0.00 0.61 0.98 0.00 0.00 173.24 173.84 3gsu n GLY 29 N -0.33 0.98 3.86 7.32 0.00 -0.56 -0.24 105.19 116.22 3gsu n GLY 29 Ca -0.03 -0.57 -0.22 0.00 0.00 0.00 0.00 46.02 45.20 3gsu n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3gsu s PHE 30 N -2.25 3.20 -0.28 1.61 -0.71 -1.20 -4.24 117.98 114.11 3gsu s PHE 30 Ca 0.00 -0.08 -0.21 0.00 -1.04 0.00 0.00 56.93 55.60 3gsu s PHE 30 Cb 0.00 -1.46 0.11 0.00 -1.21 0.00 0.00 43.02 40.46 3gsu s PHE 30 CO 0.00 0.50 0.90 -1.58 -1.34 0.00 0.00 175.22 173.70 3gsu s HIS 31 N -2.06 -0.66 1.18 3.49 2.46 -0.87 -1.07 115.29 117.77 3gsu s HIS 31 Ca 0.33 1.46 -0.20 0.00 0.47 0.00 0.00 55.06 57.12 3gsu s HIS 31 Cb -0.08 0.39 0.30 0.00 -0.13 0.00 0.00 32.58 33.05 3gsu s HIS 31 CO 0.26 -0.32 1.01 -0.35 -2.47 0.00 0.00 174.74 172.87 3gsu n PRO 32 N 3.03 -3.21 0.17 2.88 -0.04 -1.26 -0.90 135.00 135.67 3gsu n PRO 32 Ca -0.16 -1.62 0.05 0.00 -0.04 0.00 0.00 63.50 61.73 3gsu n PRO 32 Cb 0.57 -1.57 0.14 0.00 -0.04 0.00 0.00 33.50 32.60 3gsu n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3gsu h SER 33 N -2.73 0.00 -2.56 3.54 4.64 -2.00 -3.45 113.55 111.00 3gsu h SER 33 Ca -0.39 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.40 3gsu h SER 33 Cb 1.19 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 63.30 3gsu h SER 33 CO 0.25 0.38 1.10 -1.81 -0.87 0.00 0.00 176.83 175.88 3gsu s ASP 34 N -6.38 6.55 -0.01 4.97 1.01 -1.26 -4.96 116.67 116.59 3gsu s ASP 34 Ca 0.03 2.52 -0.15 0.00 0.71 0.00 0.00 52.55 55.66 3gsu s ASP 34 Cb 0.08 -2.55 0.02 0.00 1.01 0.00 0.00 42.92 41.48 3gsu s ASP 34 CO 0.71 -0.96 0.32 -0.51 0.21 0.00 0.00 175.17 174.94 3gsu s ILE 35 N 3.44 0.06 -0.17 0.77 2.07 -1.26 -4.63 121.20 121.48 3gsu s ILE 35 Ca 0.79 -0.47 -0.00 0.00 -1.41 0.00 0.00 60.65 59.55 3gsu s ILE 35 Cb -0.40 -0.64 0.00 0.00 0.13 0.00 0.00 42.46 41.55 3gsu s ILE 35 CO 0.35 -0.26 -0.14 -0.70 -1.91 0.00 0.00 174.94 172.27 3gsu s GLU 36 N -1.39 3.20 -0.08 3.50 2.12 -0.06 -5.01 118.70 120.98 3gsu s GLU 36 Ca -0.13 -0.74 0.00 0.00 0.36 0.00 0.00 54.97 54.46 3gsu s GLU 36 Cb -0.05 -2.67 0.02 0.00 0.26 0.00 0.00 34.13 31.69 3gsu s GLU 36 CO 0.04 -0.05 -0.06 0.08 -0.54 0.00 0.00 175.26 174.73 3gsu s VAL 37 N 1.00 0.80 0.04 3.70 1.01 -1.26 -0.99 120.40 124.69 3gsu s VAL 37 Ca -0.02 -0.19 0.08 0.00 0.00 0.00 0.00 61.98 61.85 3gsu s VAL 37 Cb -0.15 -0.83 -0.03 0.00 0.00 0.00 0.00 36.38 35.38 3gsu s VAL 37 CO -0.03 0.31 -0.23 -1.81 0.00 0.00 0.00 175.10 173.34 3gsu s ASP 38 N 1.44 2.79 -0.13 3.32 1.11 0.08 -4.99 116.67 120.31 3gsu s ASP 38 Ca -0.01 -0.54 -0.11 0.00 0.18 0.00 0.00 52.55 52.07 3gsu s ASP 38 Cb -0.13 -0.25 -0.05 0.00 1.07 0.00 0.00 42.92 43.56 3gsu s ASP 38 CO -0.04 0.22 0.24 -0.76 1.18 0.00 0.00 175.17 176.01 3gsu s LEU 39 N -1.12 4.33 -0.05 1.23 1.43 -1.26 -0.12 118.68 123.12 3gsu s LEU 39 Ca 0.09 0.53 0.05 0.00 -1.03 0.00 0.00 54.13 53.77 3gsu s LEU 39 Cb -0.09 -2.27 -0.02 0.00 0.03 0.00 0.00 46.19 43.83 3gsu s LEU 39 CO 0.02 0.25 -0.18 -0.76 0.23 0.00 0.00 176.35 175.90 3gsu s LEU 40 N -0.29 2.48 -0.25 1.79 1.43 0.05 -0.45 118.68 123.43 3gsu s LEU 40 Ca 0.16 -0.32 -0.02 0.00 -1.03 0.00 0.00 54.13 52.92 3gsu s LEU 40 Cb -0.13 -1.48 0.03 0.00 0.03 0.00 0.00 46.19 44.63 3gsu s LEU 40 CO 0.05 0.31 -0.06 -0.75 0.23 0.00 0.00 176.35 176.12 3gsu s LYS 41 N -0.51 2.82 -1.54 1.70 2.20 0.61 -1.88 119.74 123.14 3gsu s LYS 41 Ca 0.07 -0.98 -0.12 0.00 -0.36 0.00 0.00 55.97 54.57 3gsu s LYS 41 Cb -0.11 -2.98 0.09 0.00 -1.51 0.00 0.00 37.83 33.31 3gsu s LYS 41 CO 0.01 -0.40 0.87 0.09 -0.36 0.00 0.00 175.35 175.56 3gsu n ASN 42 N 4.66 -3.74 0.00 1.43 3.02 0.57 -1.38 115.26 119.82 3gsu n ASN 42 Ca -0.16 -0.85 0.00 0.00 -0.03 0.00 0.00 54.58 53.54 3gsu n ASN 42 Cb 0.47 -3.60 0.00 0.00 -0.61 0.00 0.00 39.78 36.04 3gsu n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3gsu n GLY 43 N -1.64 1.14 3.52 7.41 0.00 -1.26 -5.03 105.19 109.33 3gsu n GLY 43 Ca -0.02 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.67 3gsu n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3gsu s GLU 44 N -0.20 3.13 0.10 1.61 0.41 -0.48 -5.03 118.70 118.25 3gsu s GLU 44 Ca 0.00 -0.56 -0.31 0.00 -0.41 0.00 0.00 54.97 53.69 3gsu s GLU 44 Cb 0.00 -2.70 -0.10 0.00 -1.78 0.00 0.00 34.13 29.56 3gsu s GLU 44 CO 0.00 0.46 1.75 0.50 -0.49 0.00 0.00 175.26 177.48 3gsu s ARG 45 N -0.27 4.16 0.09 1.61 3.52 -1.26 -0.28 118.95 126.53 3gsu s ARG 45 Ca 0.04 2.48 -0.30 0.00 -0.13 0.00 0.00 55.73 57.82 3gsu s ARG 45 Cb -0.13 -3.57 -0.06 0.00 -1.56 0.00 0.00 34.95 29.64 3gsu s ARG 45 CO 0.03 -0.79 1.03 0.42 -0.81 0.00 0.00 175.30 175.18 3gsu s ILE 46 N 2.60 4.37 -0.01 4.11 1.01 0.40 -4.89 121.20 128.78 3gsu s ILE 46 Ca 0.77 1.87 -0.15 0.00 0.00 0.00 0.00 60.65 63.14 3gsu s ILE 46 Cb -0.43 -4.20 -0.33 0.00 0.01 0.00 0.00 42.46 37.51 3gsu s ILE 46 CO 0.34 0.24 0.85 -0.33 0.00 0.00 0.00 174.94 176.05 3gsu h GLU 47 N 5.92 0.45 -4.68 2.79 5.08 -1.94 -3.41 114.58 118.78 3gsu h GLU 47 Ca -0.43 -0.76 -0.74 0.00 -1.00 0.00 0.00 59.36 56.43 3gsu h GLU 47 Cb 1.21 0.28 -0.19 0.00 0.50 0.00 0.00 28.75 30.56 3gsu h GLU 47 CO 0.74 1.37 1.21 0.15 -1.00 0.00 0.00 179.01 181.48 3gsu s LYS 48 N -2.56 4.04 -0.12 2.33 1.02 -1.26 -4.96 119.74 118.23 3gsu s LYS 48 Ca -0.13 -2.54 0.02 0.00 0.02 0.00 0.00 55.97 53.35 3gsu s LYS 48 Cb 0.04 -5.00 0.01 0.00 -0.52 0.00 0.00 37.83 32.36 3gsu s LYS 48 CO 0.89 -1.72 -0.18 0.08 -0.92 0.00 0.00 175.35 173.49 3gsu s VAL 49 N 1.47 1.74 0.32 3.17 1.01 -1.26 -4.65 120.40 122.19 3gsu s VAL 49 Ca 0.40 -0.80 0.07 0.00 0.00 0.00 0.00 61.98 61.66 3gsu s VAL 49 Cb -0.04 -1.56 -0.03 0.00 0.00 0.00 0.00 36.38 34.76 3gsu s VAL 49 CO -0.02 0.49 0.31 -1.61 0.00 0.00 0.00 175.10 174.27 3gsu s GLU 50 N 0.83 2.85 0.05 2.72 2.02 -0.60 -4.93 118.70 121.65 3gsu s GLU 50 Ca -0.09 -1.19 -0.06 0.00 0.02 0.00 0.00 54.97 53.66 3gsu s GLU 50 Cb -0.16 -2.56 -0.01 0.00 0.10 0.00 0.00 34.13 31.50 3gsu s GLU 50 CO -0.00 0.15 0.11 -3.38 0.02 0.00 0.00 175.26 172.16 3gsu s HIS 51 N -2.24 0.23 0.97 1.61 -3.43 -1.26 -0.92 115.29 110.25 3gsu s HIS 51 Ca 0.40 -0.61 -0.12 0.00 -0.80 0.00 0.00 55.06 53.94 3gsu s HIS 51 Cb -0.07 -0.16 0.17 0.00 -1.43 0.00 0.00 32.58 31.10 3gsu s HIS 51 CO 0.27 -0.42 1.08 -1.54 -2.00 0.00 0.00 174.74 172.14 3gsu s SER 52 N -2.45 2.78 0.07 7.38 1.04 -0.10 -4.99 113.70 117.42 3gsu s SER 52 Ca -0.00 1.51 -0.30 0.00 0.48 0.00 0.00 55.95 57.64 3gsu s SER 52 Cb 0.02 -2.18 -0.05 0.00 0.10 0.00 0.00 66.02 63.90 3gsu s SER 52 CO -0.07 -3.08 1.13 -1.81 0.98 0.00 0.00 173.24 170.39 3gsu s ASP 53 N -3.18 7.18 0.09 7.02 -0.00 -1.26 -4.78 116.67 121.75 3gsu s ASP 53 Ca 0.65 1.95 -0.36 0.00 -0.00 0.00 0.00 52.55 54.79 3gsu s ASP 53 Cb -0.20 -2.58 -0.16 0.00 -0.00 0.00 0.00 42.92 39.98 3gsu s ASP 53 CO 0.59 -0.37 1.46 -0.11 -0.00 0.00 0.00 175.17 176.73 3gsu n LEU 54 N 3.60 2.24 0.00 1.23 7.94 -1.26 -4.96 117.00 125.80 3gsu n LEU 54 Ca 0.07 1.10 -0.15 0.00 -1.11 0.00 0.00 56.01 55.92 3gsu n LEU 54 Cb 0.47 -1.28 -0.05 0.00 0.53 0.00 0.00 43.42 43.10 3gsu n LEU 54 CO 0.54 -0.72 0.04 -0.24 -1.11 0.00 0.00 177.39 175.89 3gsu n SER 55 N 3.06 -0.93 -3.79 1.96 2.88 -1.23 -5.05 113.62 110.51 3gsu n SER 55 Ca 0.18 -2.82 -0.10 0.00 -1.33 0.00 0.00 58.87 54.80 3gsu n SER 55 Cb 0.23 1.90 -0.06 0.00 -0.75 0.00 0.00 64.21 65.52 3gsu n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3gsu s PHE 56 N -3.16 0.06 0.67 0.66 -0.12 -1.26 -1.84 117.98 112.98 3gsu s PHE 56 Ca 0.31 -0.43 -0.01 0.00 -0.05 0.00 0.00 56.93 56.74 3gsu s PHE 56 Cb 0.00 0.09 0.09 0.00 -0.63 0.00 0.00 43.02 42.57 3gsu s PHE 56 CO 0.22 -0.67 0.93 -1.54 -0.05 0.00 0.00 175.22 174.11 3gsu s SER 57 N -2.87 4.68 0.36 1.98 1.04 -0.15 -4.94 113.70 113.80 3gsu s SER 57 Ca 0.07 -0.16 0.11 0.00 0.48 0.00 0.00 55.95 56.45 3gsu s SER 57 Cb 0.03 -0.40 0.88 0.00 0.10 0.00 0.00 66.02 66.63 3gsu s SER 57 CO -0.08 -1.61 1.83 0.11 0.98 0.00 0.00 173.24 174.46 3gsu h LYS 58 N -0.35 0.60 0.00 4.02 1.79 -2.03 0.13 116.57 120.74 3gsu h LYS 58 Ca -0.39 -0.04 0.00 0.00 -2.18 0.00 0.00 60.65 58.04 3gsu h LYS 58 Cb 1.28 -0.14 0.00 0.00 -1.58 0.00 0.00 32.23 31.80 3gsu h LYS 58 CO 0.46 0.40 0.00 -0.40 -1.08 0.00 0.00 179.45 178.83 3gsu n ASP 59 N -4.62 0.00 0.00 0.86 5.75 -1.26 -4.88 116.55 112.40 3gsu n ASP 59 Ca 0.21 -1.17 0.00 0.00 -0.01 0.00 0.00 54.79 53.81 3gsu n ASP 59 Cb 0.60 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.69 3gsu n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3gsu n TRP 60 N -0.81 0.00 -2.65 2.11 7.02 0.47 -5.03 117.44 118.55 3gsu n TRP 60 Ca 0.13 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.25 3gsu n TRP 60 Cb 0.06 -0.00 -0.05 0.00 -2.42 0.00 0.00 31.31 28.89 3gsu n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3gsu s SER 61 N -2.93 6.80 0.37 -0.99 1.04 -1.26 -4.71 113.70 112.02 3gsu s SER 61 Ca 0.00 1.90 -0.07 0.00 0.48 0.00 0.00 55.95 58.26 3gsu s SER 61 Cb 0.00 -2.57 -0.05 0.00 0.10 0.00 0.00 66.02 63.50 3gsu s SER 61 CO 0.00 -0.46 0.68 -0.36 0.98 0.00 0.00 173.24 174.08 3gsu s PHE 62 N -1.85 3.49 0.00 5.02 0.08 -0.24 -0.98 117.98 123.50 3gsu s PHE 62 Ca 0.60 0.83 -0.03 0.00 0.12 0.00 0.00 56.93 58.45 3gsu s PHE 62 Cb -0.17 -2.27 -0.01 0.00 -0.57 0.00 0.00 43.02 40.00 3gsu s PHE 62 CO 0.22 -0.02 0.06 1.52 -0.10 0.00 0.00 175.22 176.89 3gsu s TYR 63 N -2.33 0.09 -0.02 0.36 -0.85 -0.77 -1.50 117.35 112.34 3gsu s TYR 63 Ca 0.47 -0.20 -0.06 0.00 -0.52 0.00 0.00 57.07 56.77 3gsu s TYR 63 Cb -0.10 -0.08 0.01 0.00 0.38 0.00 0.00 41.96 42.16 3gsu s TYR 63 CO 0.33 -0.19 0.13 -0.51 -1.52 0.00 0.00 175.55 173.80 3gsu s LEU 64 N -1.04 1.53 -0.20 -3.49 1.43 -0.00 -3.52 118.68 113.38 3gsu s LEU 64 Ca -0.11 0.02 -0.04 0.00 -1.03 0.00 0.00 54.13 52.96 3gsu s LEU 64 Cb -0.07 0.57 -0.02 0.00 0.03 0.00 0.00 46.19 46.70 3gsu s LEU 64 CO 0.00 -0.21 -0.02 -0.22 0.23 0.00 0.00 176.35 176.12 3gsu s LEU 65 N -0.69 3.10 -0.08 1.79 2.96 -1.26 -0.96 118.68 123.53 3gsu s LEU 65 Ca -0.08 -0.27 -0.03 0.00 -0.22 0.00 0.00 54.13 53.53 3gsu s LEU 65 Cb -0.05 -1.78 -0.04 0.00 0.50 0.00 0.00 46.19 44.83 3gsu s LEU 65 CO 0.01 0.05 0.04 -0.31 -1.32 0.00 0.00 176.35 174.82 3gsu s TYR 66 N 1.09 3.27 -0.02 5.38 2.02 0.31 -0.93 117.35 128.47 3gsu s TYR 66 Ca 0.02 0.27 -0.20 0.00 -0.37 0.00 0.00 57.07 56.78 3gsu s TYR 66 Cb -0.15 -1.81 0.04 0.00 -0.40 0.00 0.00 41.96 39.64 3gsu s TYR 66 CO 0.01 0.54 0.43 1.52 -1.57 0.00 0.00 175.55 176.48 3gsu s TYR 67 N -0.96 -0.33 -0.03 2.71 -0.85 -0.09 -0.33 117.35 117.46 3gsu s TYR 67 Ca 0.15 0.52 -0.10 0.00 -0.52 0.00 0.00 57.07 57.12 3gsu s TYR 67 Cb -0.12 0.20 0.01 0.00 0.38 0.00 0.00 41.96 42.44 3gsu s TYR 67 CO 0.04 -0.47 0.23 -0.08 -1.52 0.00 0.00 175.55 173.75 3gsu s THR 68 N -1.40 0.05 0.19 -3.49 -1.32 -0.74 -1.55 115.64 107.38 3gsu s THR 68 Ca -0.12 -0.45 -0.30 0.00 -1.21 0.00 0.00 61.69 59.61 3gsu s THR 68 Cb -0.03 -0.48 -0.08 0.00 -1.51 0.00 0.00 72.50 70.40 3gsu s THR 68 CO 0.05 -0.25 1.21 -0.70 -2.21 0.00 0.00 174.62 172.73 3gsu s GLU 69 N -1.00 4.48 0.05 7.08 2.12 -1.26 -0.67 118.70 129.49 3gsu s GLU 69 Ca -0.11 1.90 -0.13 0.00 0.36 0.00 0.00 54.97 57.00 3gsu s GLU 69 Cb -0.05 -3.23 0.02 0.00 0.26 0.00 0.00 34.13 31.12 3gsu s GLU 69 CO 0.02 -0.11 0.28 -0.59 -0.54 0.00 0.00 175.26 174.32 3gsu s PHE 70 N -0.04 -0.06 -0.31 5.30 -0.71 -0.21 -4.88 117.98 117.06 3gsu s PHE 70 Ca 0.53 -0.14 -0.02 0.00 -1.04 0.00 0.00 56.93 56.27 3gsu s PHE 70 Cb -0.33 0.07 0.06 0.00 -1.21 0.00 0.00 43.02 41.60 3gsu s PHE 70 CO 0.37 -0.51 0.02 0.99 -1.34 0.00 0.00 175.22 174.75 3gsu s THR 71 N -2.77 3.03 0.48 -4.49 2.01 -1.26 -0.38 115.64 112.26 3gsu s THR 71 Ca -0.03 -1.45 -0.24 0.00 0.31 0.00 0.00 61.69 60.27 3gsu s THR 71 Cb -0.00 -2.78 -0.08 0.00 0.01 0.00 0.00 72.50 69.65 3gsu s THR 71 CO -0.05 -0.17 1.40 -2.65 -0.69 0.00 0.00 174.62 172.47 3gsu n PRO 72 N 4.62 2.08 -4.39 4.92 -0.02 -1.26 -4.80 135.00 136.16 3gsu n PRO 72 Ca -0.12 0.75 -0.19 0.00 -2.02 0.00 0.00 63.50 61.91 3gsu n PRO 72 Cb 0.43 -2.60 -0.10 0.00 -0.02 0.00 0.00 33.50 31.21 3gsu n PRO 72 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 3gsu s THR 73 N -1.22 1.37 0.30 3.45 -4.23 -1.26 -1.38 115.64 112.67 3gsu s THR 73 Ca 0.64 -2.08 -0.02 0.00 -1.18 0.00 0.00 61.69 59.05 3gsu s THR 73 Cb -0.44 -2.41 0.25 0.00 1.34 0.00 0.00 72.50 71.24 3gsu s THR 73 CO 0.55 -0.31 1.96 -0.08 -0.54 0.00 0.00 174.62 176.21 3gsu h GLU 74 N 2.36 1.06 0.00 3.99 4.22 -1.98 -3.28 114.58 120.94 3gsu h GLU 74 Ca -0.39 -0.07 -0.24 0.00 0.08 0.00 0.00 59.36 58.73 3gsu h GLU 74 Cb 1.23 -0.23 -0.04 0.00 0.50 0.00 0.00 28.75 30.20 3gsu h GLU 74 CO 0.66 0.71 -1.71 0.36 -2.18 0.00 0.00 179.01 176.85 3gsu n LYS 75 N -4.40 0.64 -2.35 1.92 2.85 -1.26 -4.93 118.16 110.63 3gsu n LYS 75 Ca 0.09 0.20 -0.42 0.00 -1.05 0.00 0.00 58.31 57.13 3gsu n LYS 75 Cb 0.04 -1.74 -0.03 0.00 -0.65 0.00 0.00 35.03 32.64 3gsu n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 3gsu s ASP 76 N -5.80 7.03 -0.11 -5.58 1.01 -1.24 -5.03 116.67 106.96 3gsu s ASP 76 Ca -0.05 2.20 -0.03 0.00 0.71 0.00 0.00 52.55 55.39 3gsu s ASP 76 Cb 0.08 -2.60 -0.03 0.00 1.01 0.00 0.00 42.92 41.38 3gsu s ASP 76 CO 0.82 -0.45 0.00 -1.61 0.21 0.00 0.00 175.17 174.15 3gsu s GLU 77 N 0.28 3.21 0.14 8.23 0.41 -1.26 -4.79 118.70 124.93 3gsu s GLU 77 Ca 0.56 -0.42 0.09 0.00 -0.41 0.00 0.00 54.97 54.80 3gsu s GLU 77 Cb -0.33 -2.86 -0.04 0.00 -1.78 0.00 0.00 34.13 29.12 3gsu s GLU 77 CO 0.34 0.58 -0.21 0.71 -0.49 0.00 0.00 175.26 176.19 3gsu s TYR 78 N -0.54 1.95 0.25 1.61 2.02 -1.26 -0.32 117.35 121.05 3gsu s TYR 78 Ca 0.09 -0.42 -0.16 0.00 -0.37 0.00 0.00 57.07 56.21 3gsu s TYR 78 Cb -0.12 -1.01 0.01 0.00 -0.40 0.00 0.00 41.96 40.44 3gsu s TYR 78 CO 0.02 0.32 0.57 0.00 -1.57 0.00 0.00 175.55 174.89 3gsu s ALA 79 N -1.58 -0.71 -0.09 3.71 0.00 -0.79 -0.50 121.76 121.81 3gsu s ALA 79 Ca 0.13 -0.55 0.03 0.00 0.00 0.00 0.00 51.96 51.57 3gsu s ALA 79 Cb -0.08 0.95 0.01 0.00 0.00 0.00 0.00 23.12 24.00 3gsu s ALA 79 CO 0.06 -0.91 -0.19 0.00 0.00 0.00 0.00 175.76 174.73 3gsu s ARG 81 N 0.51 3.51 -0.12 0.00 3.52 0.83 -1.45 118.95 125.75 3gsu s ARG 81 Ca -0.16 -0.57 0.03 0.00 -0.13 0.00 0.00 55.73 54.90 3gsu s ARG 81 Cb -0.17 -3.02 0.00 0.00 -1.56 0.00 0.00 34.95 30.20 3gsu s ARG 81 CO 0.06 -0.05 -0.23 0.08 -0.81 0.00 0.00 175.30 174.35 3gsu s VAL 82 N 1.13 2.06 0.03 7.11 1.01 0.17 -0.74 120.40 131.18 3gsu s VAL 82 Ca 0.02 -1.00 0.08 0.00 0.00 0.00 0.00 61.98 61.08 3gsu s VAL 82 Cb -0.15 -1.80 -0.02 0.00 0.00 0.00 0.00 36.38 34.41 3gsu s VAL 82 CO 0.00 0.56 -0.24 0.21 0.00 0.00 0.00 175.10 175.63 3gsu s ASN 83 N 0.54 2.82 0.11 3.32 3.84 -0.16 -0.44 114.94 124.97 3gsu s ASN 83 Ca -0.14 -0.53 -0.18 0.00 0.21 0.00 0.00 52.86 52.23 3gsu s ASN 83 Cb -0.17 -0.26 0.04 0.00 -0.55 0.00 0.00 41.25 40.31 3gsu s ASN 83 CO 0.04 0.23 0.44 -2.28 -2.79 0.00 0.00 177.10 172.74 3gsu s HIS 84 N -0.74 -0.28 0.46 0.43 5.65 -1.26 -0.88 115.29 118.68 3gsu s HIS 84 Ca 0.10 0.05 0.20 0.00 0.25 0.00 0.00 55.06 55.65 3gsu s HIS 84 Cb -0.09 0.30 1.19 0.00 -1.18 0.00 0.00 32.58 32.80 3gsu s HIS 84 CO 0.01 -0.70 1.93 -0.24 -0.65 0.00 0.00 174.74 175.09 3gsu h VAL 85 N 2.44 0.74 0.00 0.89 3.04 -1.95 -0.39 116.25 121.01 3gsu h VAL 85 Ca -0.33 -0.09 0.00 0.00 -1.01 0.00 0.00 66.70 65.27 3gsu h VAL 85 Cb 1.25 0.45 0.00 0.00 -2.01 0.00 0.00 31.29 30.99 3gsu h VAL 85 CO 0.45 0.05 0.00 0.35 -1.01 0.00 0.00 177.57 177.40 3gsu n THR 86 N -4.43 0.48 -4.26 3.17 -2.24 -1.26 -4.77 114.28 100.96 3gsu n THR 86 Ca 0.14 0.12 -0.34 0.00 -2.27 0.00 0.00 64.05 61.70 3gsu n THR 86 Cb 0.62 -0.74 -0.11 0.00 -2.10 0.00 0.00 70.33 67.99 3gsu n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3gsu s LEU 87 N -2.95 3.48 0.11 3.22 1.43 -0.16 -5.00 118.68 118.81 3gsu s LEU 87 Ca 0.12 -0.03 -0.12 0.00 -1.03 0.00 0.00 54.13 53.07 3gsu s LEU 87 Cb 0.14 -1.85 -0.12 0.00 0.03 0.00 0.00 46.19 44.40 3gsu s LEU 87 CO 0.39 0.19 1.36 0.28 0.23 0.00 0.00 176.35 178.81 3gsu h SER 88 N 6.53 0.96 -4.08 2.29 0.02 -1.86 -3.44 113.55 113.98 3gsu h SER 88 Ca -0.35 -0.57 -0.38 0.00 -0.84 0.00 0.00 61.79 59.64 3gsu h SER 88 Cb 1.18 -0.28 -0.18 0.00 0.14 0.00 0.00 62.40 63.27 3gsu h SER 88 CO 0.65 1.36 -0.75 -1.10 -1.14 0.00 0.00 176.83 175.85 3gsu s GLN 89 N -3.97 1.00 0.38 3.45 1.11 -1.26 -5.12 119.66 115.23 3gsu s GLN 89 Ca -0.11 -1.26 -0.26 0.00 0.01 0.00 0.00 55.36 53.74 3gsu s GLN 89 Cb 0.09 -0.79 -0.11 0.00 -1.01 0.00 0.00 33.01 31.19 3gsu s GLN 89 CO 0.90 0.14 1.19 -2.30 0.01 0.00 0.00 175.29 175.22 3gsu n PRO 90 N 0.41 1.81 -3.62 2.91 -0.02 -1.26 -4.94 135.00 130.27 3gsu n PRO 90 Ca -0.15 0.64 -0.36 0.00 -2.02 0.00 0.00 63.50 61.61 3gsu n PRO 90 Cb 0.58 -2.22 -0.08 0.00 -0.02 0.00 0.00 33.50 31.76 3gsu n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3gsu s LYS 91 N -1.97 4.20 -0.17 -0.52 2.20 0.41 -4.90 119.74 118.99 3gsu s LYS 91 Ca 0.59 -0.08 -0.03 0.00 -0.36 0.00 0.00 55.97 56.08 3gsu s LYS 91 Cb -0.56 -3.45 -0.02 0.00 -1.51 0.00 0.00 37.83 32.29 3gsu s LYS 91 CO 0.60 0.22 -0.05 0.42 -0.36 0.00 0.00 175.35 176.17 3gsu s ILE 92 N 0.58 3.66 -0.13 5.43 1.01 -1.26 -0.65 121.20 129.84 3gsu s ILE 92 Ca 0.12 -0.43 0.03 0.00 0.00 0.00 0.00 60.65 60.37 3gsu s ILE 92 Cb -0.12 -2.61 0.01 0.00 0.01 0.00 0.00 42.46 39.74 3gsu s ILE 92 CO 0.02 0.48 -0.22 -0.69 0.00 0.00 0.00 174.94 174.52 3gsu s VAL 93 N 0.66 2.09 0.27 2.92 1.01 -0.53 -4.98 120.40 121.84 3gsu s VAL 93 Ca -0.03 -0.98 -0.21 0.00 0.00 0.00 0.00 61.98 60.76 3gsu s VAL 93 Cb -0.15 -1.82 -0.09 0.00 0.00 0.00 0.00 36.38 34.32 3gsu s VAL 93 CO 0.02 0.55 0.79 -0.54 0.00 0.00 0.00 175.10 175.93 3gsu s LYS 94 N 0.66 4.30 -0.10 2.72 1.02 -1.26 -0.82 119.74 126.26 3gsu s LYS 94 Ca -0.11 0.97 -0.30 0.00 0.02 0.00 0.00 55.97 56.55 3gsu s LYS 94 Cb -0.16 -2.77 -0.03 0.00 -0.52 0.00 0.00 37.83 34.35 3gsu s LYS 94 CO 0.02 0.31 1.29 -0.46 -0.92 0.00 0.00 175.35 175.59 3gsu s TRP 95 N -1.64 2.89 -0.34 3.18 -0.00 0.34 -4.87 118.94 118.50 3gsu s TRP 95 Ca 0.47 0.98 -0.03 0.00 -0.00 0.00 0.00 56.10 57.52 3gsu s TRP 95 Cb -0.16 -3.53 0.06 0.00 -0.00 0.00 0.00 33.47 29.84 3gsu s TRP 95 CO 0.21 -1.85 0.08 0.34 -0.00 0.00 0.00 176.95 175.73 3gsu s ASP 96 N 1.91 5.11 0.34 5.86 -1.08 -1.26 -4.73 116.67 122.82 3gsu s ASP 96 Ca 0.58 -1.44 0.18 0.00 -0.52 0.00 0.00 52.55 51.35 3gsu s ASP 96 Cb -0.25 -1.79 0.29 0.00 -1.46 0.00 0.00 42.92 39.71 3gsu s ASP 96 CO 0.20 -0.36 1.55 0.08 0.52 0.00 0.00 175.17 177.16 3gsu h ARG 97 N 8.08 0.00 -0.00 4.34 0.11 -1.96 -3.23 114.38 121.72 3gsu h ARG 97 Ca -0.20 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.88 3gsu h ARG 97 Cb 1.06 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.14 3gsu h ARG 97 CO 0.60 0.35 -0.10 -0.25 0.10 0.00 0.00 179.97 180.66 3gsu n ASP 98 N -3.23 0.22 0.00 0.08 10.43 -1.26 -4.96 116.55 117.82 3gsu n ASP 98 Ca 0.02 -0.10 0.00 0.00 2.57 0.00 0.00 54.79 57.28 3gsu n ASP 98 Cb 0.63 -0.21 0.00 0.00 1.84 0.00 0.00 41.12 43.39 3gsu n ASP 98 CO 0.00 0.00 0.00 0.80 -1.07 0.00 0.00 177.20 176.93