#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2j8u s ILE 1 N 0.00 4.63 -0.16 1.12 1.01 -1.26 -5.09 121.20 121.44 2j8u s ILE 1 Ca 0.00 -0.08 -0.01 0.00 0.00 0.00 0.00 60.65 60.56 2j8u s ILE 1 Cb 0.00 -3.12 -0.01 0.00 0.01 0.00 0.00 42.46 39.34 2j8u s ILE 1 CO 0.00 0.40 -0.11 -1.10 0.00 0.00 0.00 174.94 174.13 2j8u s GLN 2 N 0.92 3.35 -0.06 2.79 -0.21 -1.26 -4.46 119.66 120.73 2j8u s GLN 2 Ca 0.04 -0.68 0.06 0.00 0.02 0.00 0.00 55.36 54.80 2j8u s GLN 2 Cb -0.14 -2.75 -0.01 0.00 1.00 0.00 0.00 33.01 31.11 2j8u s GLN 2 CO 0.03 0.04 -0.24 1.03 -2.12 0.00 0.00 175.29 174.03 2j8u s ARG 3 N 0.80 2.53 0.16 2.91 0.52 -0.61 -4.96 118.95 120.29 2j8u s ARG 3 Ca -0.04 -0.87 -0.30 0.00 -0.52 0.00 0.00 55.73 54.00 2j8u s ARG 3 Cb -0.15 -2.11 -0.07 0.00 0.52 0.00 0.00 34.95 33.14 2j8u s ARG 3 CO 0.01 0.34 1.06 -0.08 0.02 0.00 0.00 175.30 176.65 2j8u s THR 4 N -0.08 4.03 0.48 0.02 -1.32 -1.26 -2.92 115.64 114.58 2j8u s THR 4 Ca -0.05 1.74 -0.22 0.00 -1.21 0.00 0.00 61.69 61.94 2j8u s THR 4 Cb -0.14 -4.11 -0.07 0.00 -1.51 0.00 0.00 72.50 66.67 2j8u s THR 4 CO 0.04 0.29 1.15 -2.84 -2.21 0.00 0.00 174.62 171.06 2j8u s PRO 5 N -0.29 3.67 -0.32 7.08 0.02 -1.26 -4.49 135.00 139.41 2j8u s PRO 5 Ca 0.49 1.72 -0.09 0.00 0.02 0.00 0.00 61.00 63.13 2j8u s PRO 5 Cb -0.28 -2.30 0.00 0.00 0.02 0.00 0.00 34.50 31.94 2j8u s PRO 5 CO 0.33 -0.61 0.14 0.15 -0.33 0.00 0.00 177.00 176.69 2j8u s LYS 6 N -2.85 3.16 -0.18 5.54 1.02 0.00 -4.94 119.74 121.49 2j8u s LYS 6 Ca 0.66 -0.84 -0.08 0.00 0.02 0.00 0.00 55.97 55.73 2j8u s LYS 6 Cb -0.27 -3.55 -0.04 0.00 -0.52 0.00 0.00 37.83 33.45 2j8u s LYS 6 CO 0.32 -0.48 0.07 0.42 -0.92 0.00 0.00 175.35 174.76 2j8u s ILE 7 N 1.57 4.87 -0.13 2.17 1.01 -1.26 -2.03 121.20 127.40 2j8u s ILE 7 Ca 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 60.65 60.67 2j8u s ILE 7 Cb -0.18 -3.20 0.04 0.00 0.01 0.00 0.00 42.46 39.13 2j8u s ILE 7 CO 0.05 0.46 -0.03 -1.10 0.00 0.00 0.00 174.94 174.33 2j8u s GLN 8 N 0.35 1.07 -0.20 2.79 -0.21 -0.89 -4.99 119.66 117.58 2j8u s GLN 8 Ca 0.04 -0.23 -0.07 0.00 0.02 0.00 0.00 55.36 55.12 2j8u s GLN 8 Cb -0.12 -1.59 -0.03 0.00 1.00 0.00 0.00 33.01 32.27 2j8u s GLN 8 CO -0.00 -0.38 0.04 0.08 -2.12 0.00 0.00 175.29 172.91 2j8u s VAL 9 N 1.80 4.45 0.26 1.09 1.01 -1.26 -0.91 120.40 126.84 2j8u s VAL 9 Ca 0.03 -0.14 -0.22 0.00 0.00 0.00 0.00 61.98 61.65 2j8u s VAL 9 Cb -0.14 -3.02 0.03 0.00 0.00 0.00 0.00 36.38 33.25 2j8u s VAL 9 CO -0.07 0.43 0.75 -0.72 0.00 0.00 0.00 175.10 175.48 2j8u s TYR 10 N 0.77 -0.20 0.16 5.22 1.13 -0.43 -4.54 117.35 119.46 2j8u s TYR 10 Ca 0.02 -0.23 0.05 0.00 -1.41 0.00 0.00 57.07 55.50 2j8u s TYR 10 Cb -0.14 0.69 -0.04 0.00 -1.10 0.00 0.00 41.96 41.38 2j8u s TYR 10 CO 0.02 -1.17 0.15 -1.54 -2.51 0.00 0.00 175.55 170.50 2j8u s SER 11 N -2.91 5.61 0.05 -0.18 1.04 -1.26 0.08 113.70 116.12 2j8u s SER 11 Ca 0.11 -0.09 -0.24 0.00 0.48 0.00 0.00 55.95 56.21 2j8u s SER 11 Cb -0.05 -1.49 -0.16 0.00 0.10 0.00 0.00 66.02 64.41 2j8u s SER 11 CO 0.06 0.07 1.54 -0.09 0.98 0.00 0.00 173.24 175.80 2j8u h ARG 12 N 2.41 0.04 -6.43 4.02 2.43 -1.76 -3.45 114.38 111.65 2j8u h ARG 12 Ca -0.48 -0.01 -0.62 0.00 -0.81 0.00 0.00 59.98 58.06 2j8u h ARG 12 Cb 1.20 -0.01 -0.14 0.00 -0.42 0.00 0.00 29.97 30.60 2j8u h ARG 12 CO 0.64 0.24 -0.72 -1.01 -1.51 0.00 0.00 179.97 177.61 2j8u s HIS 13 N -5.35 2.62 -0.08 2.20 3.76 -1.26 -5.07 115.29 112.11 2j8u s HIS 13 Ca -0.14 -0.23 -0.38 0.00 -0.15 0.00 0.00 55.06 54.16 2j8u s HIS 13 Cb 0.04 -1.27 -0.16 0.00 1.11 0.00 0.00 32.58 32.30 2j8u s HIS 13 CO 0.67 0.52 1.54 -2.30 -0.85 0.00 0.00 174.74 174.32 2j8u n PRO 14 N -0.01 1.18 -1.78 8.40 -0.02 -1.26 -4.82 135.00 136.69 2j8u n PRO 14 Ca -0.10 0.43 -0.42 0.00 -2.02 0.00 0.00 63.50 61.39 2j8u n PRO 14 Cb 0.56 -2.10 -0.03 0.00 -0.02 0.00 0.00 33.50 31.91 2j8u n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2j8u s ALA 15 N 1.94 3.82 -0.03 3.55 0.00 -1.26 -5.00 121.76 124.78 2j8u s ALA 15 Ca 0.91 1.46 -0.01 0.00 0.00 0.00 0.00 51.96 54.31 2j8u s ALA 15 Cb -1.00 -3.71 0.03 0.00 0.00 0.00 0.00 23.12 18.44 2j8u s ALA 15 CO 0.55 -1.03 0.05 -2.00 0.00 0.00 0.00 175.76 173.33 2j8u s GLU 16 N 1.90 -0.03 0.16 0.00 2.12 -1.26 -5.13 118.70 116.45 2j8u s GLU 16 Ca 0.76 0.30 -0.32 0.00 0.36 0.00 0.00 54.97 56.08 2j8u s GLU 16 Cb -0.46 -0.44 -0.10 0.00 0.26 0.00 0.00 34.13 33.39 2j8u s GLU 16 CO 0.33 -0.27 1.55 -0.80 -0.54 0.00 0.00 175.26 175.53 2j8u s ASN 17 N 1.78 6.61 0.00 -1.70 0.01 -1.26 -2.76 114.94 117.63 2j8u s ASN 17 Ca 0.00 2.58 0.00 0.00 -0.71 0.00 0.00 52.86 54.73 2j8u s ASN 17 Cb -0.12 -2.59 0.00 0.00 0.41 0.00 0.00 41.25 38.94 2j8u s ASN 17 CO -0.03 -0.80 0.00 0.61 -1.51 0.00 0.00 177.10 175.37 2j8u n GLY 18 N 3.72 3.23 3.81 0.66 0.00 -1.04 -5.03 105.19 110.55 2j8u n GLY 18 Ca 0.14 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.79 2j8u n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2j8u s LYS 19 N -0.51 3.80 0.54 1.61 1.02 -1.11 -4.99 119.74 120.10 2j8u s LYS 19 Ca 0.00 -0.06 -0.21 0.00 0.02 0.00 0.00 55.97 55.72 2j8u s LYS 19 Cb 0.00 -3.29 -0.05 0.00 -0.52 0.00 0.00 37.83 33.97 2j8u s LYS 19 CO 0.00 0.57 1.24 -1.54 -0.92 0.00 0.00 175.35 174.70 2j8u s SER 20 N -0.46 5.53 0.15 2.83 1.04 -1.26 -4.23 113.70 117.30 2j8u s SER 20 Ca 0.14 2.47 -0.02 0.00 0.48 0.00 0.00 55.95 59.02 2j8u s SER 20 Cb -0.12 -2.61 0.01 0.00 0.10 0.00 0.00 66.02 63.39 2j8u s SER 20 CO 0.03 -1.37 0.24 -3.20 0.98 0.00 0.00 173.24 169.92 2j8u n ASN 21 N -1.07 -0.66 -4.07 7.02 2.85 0.50 -5.00 115.26 114.83 2j8u n ASN 21 Ca 0.11 -1.78 -0.27 0.00 -0.11 0.00 0.00 54.58 52.53 2j8u n ASN 21 Cb 0.48 1.20 -0.17 0.00 1.24 0.00 0.00 39.78 42.53 2j8u n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 2j8u s PHE 22 N -4.57 1.76 -0.27 1.20 0.40 -1.26 -1.14 117.98 114.09 2j8u s PHE 22 Ca 0.11 -0.69 -0.16 0.00 -0.60 0.00 0.00 56.93 55.59 2j8u s PHE 22 Cb -0.01 -1.25 -0.03 0.00 0.51 0.00 0.00 43.02 42.24 2j8u s PHE 22 CO 0.08 -0.33 0.45 -1.17 0.70 0.00 0.00 175.22 174.95 2j8u s LEU 23 N 0.62 4.08 -0.08 -0.37 2.96 0.54 -1.82 118.68 124.60 2j8u s LEU 23 Ca -0.15 0.35 -0.01 0.00 -0.22 0.00 0.00 54.13 54.10 2j8u s LEU 23 Cb -0.16 -2.54 -0.03 0.00 0.50 0.00 0.00 46.19 43.96 2j8u s LEU 23 CO 0.04 -0.26 -0.03 0.20 -1.32 0.00 0.00 176.35 174.99 2j8u s ASN 24 N 1.61 4.97 -0.22 3.68 0.01 0.11 -2.02 114.94 123.08 2j8u s ASN 24 Ca 0.18 0.06 0.00 0.00 -0.71 0.00 0.00 52.86 52.39 2j8u s ASN 24 Cb -0.16 -1.38 0.06 0.00 0.41 0.00 0.00 41.25 40.19 2j8u s ASN 24 CO 0.10 0.35 -0.04 0.00 -1.51 0.00 0.00 177.10 176.00 2j8u s TYR 26 N 1.48 3.31 -0.18 0.00 5.04 -0.08 -1.25 117.35 125.66 2j8u s TYR 26 Ca -0.05 -1.42 -0.12 0.00 -2.44 0.00 0.00 57.07 53.05 2j8u s TYR 26 Cb -0.18 -2.72 -0.05 0.00 0.35 0.00 0.00 41.96 39.36 2j8u s TYR 26 CO -0.07 -0.79 0.21 0.14 -1.34 0.00 0.00 175.55 173.70 2j8u s VAL 27 N 1.44 5.36 0.07 3.14 -7.23 -0.77 -2.09 120.40 120.32 2j8u s VAL 27 Ca 0.02 0.36 -0.11 0.00 -1.81 0.00 0.00 61.98 60.44 2j8u s VAL 27 Cb -0.22 -3.55 0.01 0.00 0.56 0.00 0.00 36.38 33.19 2j8u s VAL 27 CO 0.03 0.42 0.25 -0.94 -0.31 0.00 0.00 175.10 174.55 2j8u s SER 28 N 0.39 -0.01 -0.40 4.85 1.04 -0.86 -0.33 113.70 118.38 2j8u s SER 28 Ca 0.12 -0.40 0.00 0.00 0.48 0.00 0.00 55.95 56.15 2j8u s SER 28 Cb -0.12 0.35 0.00 0.00 0.10 0.00 0.00 66.02 66.35 2j8u s SER 28 CO 0.01 -0.66 0.00 0.61 0.98 0.00 0.00 173.24 174.18 2j8u n GLY 29 N 0.31 0.50 3.81 7.32 0.00 0.44 -0.82 105.19 116.76 2j8u n GLY 29 Ca -0.17 -0.82 -0.30 0.00 0.00 0.00 0.00 46.02 44.73 2j8u n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2j8u s PHE 30 N -2.17 3.25 -0.26 1.61 -0.71 -1.21 -4.42 117.98 114.07 2j8u s PHE 30 Ca 0.00 0.09 -0.15 0.00 -1.04 0.00 0.00 56.93 55.83 2j8u s PHE 30 Cb 0.00 -1.63 0.07 0.00 -1.21 0.00 0.00 43.02 40.26 2j8u s PHE 30 CO 0.00 0.53 0.63 -1.58 -1.34 0.00 0.00 175.22 173.46 2j8u s HIS 31 N -1.47 -0.96 0.69 3.49 2.46 -1.15 -2.41 115.29 115.93 2j8u s HIS 31 Ca 0.31 1.95 -0.12 0.00 0.47 0.00 0.00 55.06 57.67 2j8u s HIS 31 Cb -0.12 0.55 0.16 0.00 -0.13 0.00 0.00 32.58 33.04 2j8u s HIS 31 CO 0.23 -0.48 0.77 -0.35 -2.47 0.00 0.00 174.74 172.44 2j8u n PRO 32 N 4.25 -1.49 0.22 2.88 -0.04 -1.26 -1.58 135.00 137.98 2j8u n PRO 32 Ca -0.20 -1.21 0.09 0.00 -0.04 0.00 0.00 63.50 62.13 2j8u n PRO 32 Cb 0.58 -0.94 0.46 0.00 -0.04 0.00 0.00 33.50 33.56 2j8u n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 2j8u h SER 33 N -1.54 0.00 -2.43 3.54 4.64 -2.00 -3.44 113.55 112.32 2j8u h SER 33 Ca -0.27 0.00 -0.55 0.00 -0.47 0.00 0.00 61.79 60.50 2j8u h SER 33 Cb 0.77 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.85 2j8u h SER 33 CO 0.18 0.26 1.24 -0.62 -0.87 0.00 0.00 176.83 177.02 2j8u s ASP 34 N -6.30 6.26 -0.04 4.97 2.15 -1.26 -4.96 116.67 117.49 2j8u s ASP 34 Ca -0.00 2.17 -0.18 0.00 0.43 0.00 0.00 52.55 54.97 2j8u s ASP 34 Cb 0.11 -2.53 0.03 0.00 -0.30 0.00 0.00 42.92 40.24 2j8u s ASP 34 CO 0.65 -1.27 0.39 -0.51 -0.17 0.00 0.00 175.17 174.26 2j8u s ILE 35 N 5.38 0.04 -0.17 4.11 2.07 -1.26 -4.62 121.20 126.74 2j8u s ILE 35 Ca 0.84 -0.31 -0.00 0.00 -1.41 0.00 0.00 60.65 59.76 2j8u s ILE 35 Cb -0.34 -0.68 0.00 0.00 0.13 0.00 0.00 42.46 41.57 2j8u s ILE 35 CO 0.35 -0.17 -0.14 -1.61 -1.91 0.00 0.00 174.94 171.46 2j8u s GLU 36 N -1.05 3.21 -0.09 3.50 2.02 -0.48 -5.00 118.70 120.81 2j8u s GLU 36 Ca -0.11 -0.74 -0.01 0.00 0.02 0.00 0.00 54.97 54.13 2j8u s GLU 36 Cb -0.04 -2.69 0.03 0.00 0.10 0.00 0.00 34.13 31.53 2j8u s GLU 36 CO 0.05 -0.06 -0.04 0.08 0.02 0.00 0.00 175.26 175.31 2j8u s VAL 37 N 1.00 0.69 -0.02 2.63 1.01 -1.26 -0.41 120.40 124.05 2j8u s VAL 37 Ca -0.02 -0.08 0.05 0.00 0.00 0.00 0.00 61.98 61.94 2j8u s VAL 37 Cb -0.15 -0.78 -0.01 0.00 0.00 0.00 0.00 36.38 35.44 2j8u s VAL 37 CO -0.03 0.31 -0.18 -1.81 0.00 0.00 0.00 175.10 173.39 2j8u s ASP 38 N 1.82 2.12 -0.09 3.32 1.01 0.23 -5.00 116.67 120.08 2j8u s ASP 38 Ca 0.05 -0.33 -0.13 0.00 0.71 0.00 0.00 52.55 52.85 2j8u s ASP 38 Cb -0.12 -0.28 -0.05 0.00 1.01 0.00 0.00 42.92 43.48 2j8u s ASP 38 CO -0.06 0.21 0.31 -0.76 0.21 0.00 0.00 175.17 175.08 2j8u s LEU 39 N -0.37 4.37 0.02 1.23 1.43 -1.26 0.14 118.68 124.23 2j8u s LEU 39 Ca 0.06 0.69 0.06 0.00 -1.03 0.00 0.00 54.13 53.90 2j8u s LEU 39 Cb -0.07 -2.40 -0.03 0.00 0.03 0.00 0.00 46.19 43.72 2j8u s LEU 39 CO -0.00 0.25 -0.15 -0.76 0.23 0.00 0.00 176.35 175.92 2j8u s LEU 40 N -0.45 2.77 -0.31 1.79 1.43 0.66 -1.45 118.68 123.12 2j8u s LEU 40 Ca 0.19 -0.32 0.02 0.00 -1.03 0.00 0.00 54.13 52.99 2j8u s LEU 40 Cb -0.14 -1.61 0.09 0.00 0.03 0.00 0.00 46.19 44.56 2j8u s LEU 40 CO 0.08 0.27 0.05 -0.75 0.23 0.00 0.00 176.35 176.23 2j8u s LYS 41 N -1.36 1.25 -1.64 1.70 2.20 0.96 -1.96 119.74 120.89 2j8u s LYS 41 Ca 0.15 -1.47 -0.03 0.00 -0.36 0.00 0.00 55.97 54.26 2j8u s LYS 41 Cb -0.11 -2.70 0.00 0.00 -1.51 0.00 0.00 37.83 33.52 2j8u s LYS 41 CO 0.05 -0.90 0.41 0.09 -0.36 0.00 0.00 175.35 174.64 2j8u n ASN 42 N 4.52 -6.10 0.00 1.43 3.02 0.28 -2.02 115.26 116.38 2j8u n ASN 42 Ca -0.01 -0.20 0.00 0.00 -0.03 0.00 0.00 54.58 54.35 2j8u n ASN 42 Cb 0.42 -4.98 0.00 0.00 -0.61 0.00 0.00 39.78 34.62 2j8u n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2j8u n GLY 43 N -1.36 1.12 3.80 7.41 0.00 -1.26 -5.05 105.19 109.85 2j8u n GLY 43 Ca -0.16 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.50 2j8u n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2j8u s GLU 44 N -0.55 3.67 0.15 1.61 2.12 -0.86 -5.04 118.70 119.81 2j8u s GLU 44 Ca 0.00 -0.19 -0.30 0.00 0.36 0.00 0.00 54.97 54.84 2j8u s GLU 44 Cb 0.00 -3.23 -0.08 0.00 0.26 0.00 0.00 34.13 31.08 2j8u s GLU 44 CO 0.00 0.60 1.28 0.50 -0.54 0.00 0.00 175.26 177.10 2j8u s ARG 45 N -0.51 4.40 -0.01 4.30 3.52 -1.26 -0.02 118.95 129.37 2j8u s ARG 45 Ca 0.12 1.97 -0.24 0.00 -0.13 0.00 0.00 55.73 57.45 2j8u s ARG 45 Cb -0.12 -3.24 -0.05 0.00 -1.56 0.00 0.00 34.95 29.99 2j8u s ARG 45 CO 0.02 -0.26 0.72 0.42 -0.81 0.00 0.00 175.30 175.39 2j8u s ILE 46 N 0.45 4.90 -0.01 4.11 1.01 -0.53 -4.89 121.20 126.24 2j8u s ILE 46 Ca 0.58 1.51 -0.04 0.00 0.00 0.00 0.00 60.65 62.69 2j8u s ILE 46 Cb -0.34 -4.06 -0.02 0.00 0.01 0.00 0.00 42.46 38.04 2j8u s ILE 46 CO 0.35 0.32 0.53 -0.33 0.00 0.00 0.00 174.94 175.80 2j8u h GLU 47 N 6.16 -0.14 -5.30 2.79 4.39 -1.95 -3.40 114.58 117.13 2j8u h GLU 47 Ca -0.43 0.01 -0.59 0.00 0.34 0.00 0.00 59.36 58.69 2j8u h GLU 47 Cb 1.20 0.03 -0.05 0.00 -0.10 0.00 0.00 28.75 29.84 2j8u h GLU 47 CO 0.73 -0.10 2.07 0.36 -1.16 0.00 0.00 179.01 180.91 2j8u n LYS 48 N -2.75 2.54 -3.99 2.33 2.85 -1.26 -4.90 118.16 112.98 2j8u n LYS 48 Ca -0.02 -2.80 -0.34 0.00 -1.05 0.00 0.00 58.31 54.10 2j8u n LYS 48 Cb 0.06 -3.47 -0.15 0.00 -0.65 0.00 0.00 35.03 30.83 2j8u n LYS 48 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 2j8u s VAL 49 N 5.96 2.77 -0.05 0.58 1.01 -1.26 -4.67 120.40 124.74 2j8u s VAL 49 Ca 0.57 -0.92 -0.02 0.00 0.00 0.00 0.00 61.98 61.60 2j8u s VAL 49 Cb 0.06 -2.34 -0.04 0.00 0.00 0.00 0.00 36.38 34.06 2j8u s VAL 49 CO 0.07 0.31 0.09 -1.61 0.00 0.00 0.00 175.10 173.96 2j8u s GLU 50 N 1.34 3.17 0.15 2.72 2.02 -0.70 -4.93 118.70 122.47 2j8u s GLU 50 Ca 0.02 -0.37 0.10 0.00 0.02 0.00 0.00 54.97 54.74 2j8u s GLU 50 Cb -0.15 -2.95 -0.04 0.00 0.10 0.00 0.00 34.13 31.09 2j8u s GLU 50 CO -0.06 0.69 -0.19 -3.38 0.02 0.00 0.00 175.26 172.35 2j8u s HIS 51 N -1.11 2.48 0.73 1.61 -3.43 -1.26 -0.86 115.29 113.45 2j8u s HIS 51 Ca 0.20 -0.29 -0.11 0.00 -0.80 0.00 0.00 55.06 54.06 2j8u s HIS 51 Cb -0.12 -1.28 0.03 0.00 -1.43 0.00 0.00 32.58 29.79 2j8u s HIS 51 CO 0.10 0.43 1.07 -1.54 -2.00 0.00 0.00 174.74 172.81 2j8u s SER 52 N -2.40 5.01 0.33 7.38 1.04 0.77 -4.98 113.70 120.84 2j8u s SER 52 Ca 0.20 1.63 -0.27 0.00 0.48 0.00 0.00 55.95 57.98 2j8u s SER 52 Cb -0.09 -2.44 -0.09 0.00 0.10 0.00 0.00 66.02 63.49 2j8u s SER 52 CO 0.11 -1.68 1.08 -1.81 0.98 0.00 0.00 173.24 171.91 2j8u s ASP 53 N -3.70 7.04 0.13 7.02 1.01 -1.26 -4.63 116.67 122.29 2j8u s ASP 53 Ca 0.59 2.18 -0.31 0.00 0.71 0.00 0.00 52.55 55.72 2j8u s ASP 53 Cb -0.15 -2.61 -0.10 0.00 1.01 0.00 0.00 42.92 41.07 2j8u s ASP 53 CO 0.55 -0.29 1.71 -0.22 0.21 0.00 0.00 175.17 177.13 2j8u s LEU 54 N -1.94 4.38 0.14 1.23 2.96 -1.26 -4.94 118.68 119.25 2j8u s LEU 54 Ca 0.50 2.67 -0.05 0.00 -0.22 0.00 0.00 54.13 57.03 2j8u s LEU 54 Cb -0.28 -3.58 -0.02 0.00 0.50 0.00 0.00 46.19 42.81 2j8u s LEU 54 CO 0.36 -0.93 0.17 -0.55 -1.32 0.00 0.00 176.35 174.07 2j8u s SER 55 N 2.06 0.18 0.21 3.68 0.15 -1.24 -5.07 113.70 113.67 2j8u s SER 55 Ca 0.76 -1.03 0.02 0.00 0.70 0.00 0.00 55.95 56.40 2j8u s SER 55 Cb -0.44 0.36 -0.05 0.00 -1.71 0.00 0.00 66.02 64.18 2j8u s SER 55 CO 0.33 -0.81 0.03 0.72 1.20 0.00 0.00 173.24 174.72 2j8u s PHE 56 N -4.00 1.37 0.31 3.44 -0.71 -1.26 -1.34 117.98 115.79 2j8u s PHE 56 Ca 0.20 -1.06 0.00 0.00 -1.04 0.00 0.00 56.93 55.03 2j8u s PHE 56 Cb 0.05 -0.79 0.06 0.00 -1.21 0.00 0.00 43.02 41.14 2j8u s PHE 56 CO 0.00 -0.23 0.42 0.43 -1.34 0.00 0.00 175.22 174.51 2j8u n SER 57 N -0.34 0.60 0.08 1.98 7.64 0.31 -4.92 113.62 118.97 2j8u n SER 57 Ca -0.04 -1.50 0.01 0.00 1.01 0.00 0.00 58.87 58.35 2j8u n SER 57 Cb 0.64 -0.27 0.33 0.00 -1.01 0.00 0.00 64.21 63.90 2j8u n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 2j8u h LYS 58 N 0.00 0.32 -0.75 1.43 1.63 -2.03 -2.19 116.57 114.99 2j8u h LYS 58 Ca -0.14 -0.09 0.00 0.00 -0.85 0.00 0.00 60.65 59.57 2j8u h LYS 58 Cb 0.53 -0.04 0.00 0.00 -0.60 0.00 0.00 32.23 32.12 2j8u h LYS 58 CO 0.15 0.48 0.00 -0.40 -3.45 0.00 0.00 179.45 176.23 2j8u n ASP 59 N -4.23 2.88 -0.32 4.20 5.75 -1.26 -4.89 116.55 118.69 2j8u n ASP 59 Ca -0.00 -2.35 -0.04 0.00 -0.01 0.00 0.00 54.79 52.39 2j8u n ASP 59 Cb 0.30 -0.53 -0.02 0.00 -1.03 0.00 0.00 41.12 39.85 2j8u n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 2j8u n TRP 60 N 0.30 0.00 -2.96 2.11 7.02 -0.82 -4.99 117.44 118.09 2j8u n TRP 60 Ca 0.12 0.00 -0.40 0.00 -1.02 0.00 0.00 57.50 56.20 2j8u n TRP 60 Cb 0.61 -1.55 -0.04 0.00 -2.42 0.00 0.00 31.31 27.91 2j8u n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2j8u s SER 61 N -2.30 7.11 0.60 -0.99 1.04 -1.26 -4.73 113.70 113.18 2j8u s SER 61 Ca 0.00 1.34 -0.15 0.00 0.48 0.00 0.00 55.95 57.62 2j8u s SER 61 Cb 0.00 -2.46 -0.03 0.00 0.10 0.00 0.00 66.02 63.63 2j8u s SER 61 CO 0.00 -0.12 1.05 -0.36 0.98 0.00 0.00 173.24 174.79 2j8u s PHE 62 N 0.65 3.07 -0.10 5.02 0.08 -1.01 -0.53 117.98 125.16 2j8u s PHE 62 Ca 0.41 1.49 -0.11 0.00 0.12 0.00 0.00 56.93 58.84 2j8u s PHE 62 Cb -0.19 -2.96 0.03 0.00 -0.57 0.00 0.00 43.02 39.33 2j8u s PHE 62 CO 0.21 -1.04 0.29 1.52 -0.10 0.00 0.00 175.22 176.10 2j8u s TYR 63 N -2.57 -0.30 0.03 0.36 -0.85 -0.45 -0.42 117.35 113.15 2j8u s TYR 63 Ca 0.62 0.72 0.01 0.00 -0.52 0.00 0.00 57.07 57.90 2j8u s TYR 63 Cb -0.15 0.10 -0.02 0.00 0.38 0.00 0.00 41.96 42.27 2j8u s TYR 63 CO 0.39 -0.18 -0.05 -0.51 -1.52 0.00 0.00 175.55 173.69 2j8u s LEU 64 N -0.01 2.23 -0.24 -3.49 1.43 0.55 -3.68 118.68 115.47 2j8u s LEU 64 Ca -0.02 -0.49 0.02 0.00 -1.03 0.00 0.00 54.13 52.62 2j8u s LEU 64 Cb -0.02 -0.01 0.05 0.00 0.03 0.00 0.00 46.19 46.24 2j8u s LEU 64 CO 0.01 -0.24 -0.12 -0.22 0.23 0.00 0.00 176.35 176.00 2j8u s LEU 65 N -1.42 3.13 -0.17 1.79 2.96 -1.26 -1.84 118.68 121.88 2j8u s LEU 65 Ca -0.13 -1.24 -0.09 0.00 -0.22 0.00 0.00 54.13 52.45 2j8u s LEU 65 Cb -0.09 -1.50 -0.05 0.00 0.50 0.00 0.00 46.19 45.05 2j8u s LEU 65 CO -0.00 -0.16 0.15 -0.31 -1.32 0.00 0.00 176.35 174.70 2j8u s TYR 66 N 1.16 3.48 -0.01 5.38 1.51 -0.38 -0.17 117.35 128.34 2j8u s TYR 66 Ca -0.06 0.43 -0.13 0.00 -1.01 0.00 0.00 57.07 56.30 2j8u s TYR 66 Cb -0.19 -2.10 0.02 0.00 -0.11 0.00 0.00 41.96 39.58 2j8u s TYR 66 CO -0.06 0.45 0.26 1.52 -1.11 0.00 0.00 175.55 176.60 2j8u s TYR 67 N -0.14 -0.11 -0.06 2.71 1.13 -0.04 -0.10 117.35 120.75 2j8u s TYR 67 Ca 0.11 0.13 -0.15 0.00 -1.41 0.00 0.00 57.07 55.75 2j8u s TYR 67 Cb -0.12 0.05 0.03 0.00 -1.10 0.00 0.00 41.96 40.83 2j8u s TYR 67 CO 0.01 -0.37 0.35 -0.08 -2.51 0.00 0.00 175.55 172.95 2j8u s THR 68 N -1.43 0.04 0.05 -3.49 -1.32 -0.86 -1.72 115.64 106.90 2j8u s THR 68 Ca -0.13 -0.30 -0.30 0.00 -1.21 0.00 0.00 61.69 59.75 2j8u s THR 68 Cb -0.06 -0.60 -0.05 0.00 -1.51 0.00 0.00 72.50 70.28 2j8u s THR 68 CO 0.03 -0.16 1.08 -0.70 -2.21 0.00 0.00 174.62 172.66 2j8u s GLU 69 N -0.82 4.52 0.06 7.08 2.12 -1.26 -0.34 118.70 130.06 2j8u s GLU 69 Ca -0.09 1.60 -0.12 0.00 0.36 0.00 0.00 54.97 56.72 2j8u s GLU 69 Cb -0.04 -3.39 0.01 0.00 0.26 0.00 0.00 34.13 30.97 2j8u s GLU 69 CO 0.03 -0.10 0.26 -0.59 -0.54 0.00 0.00 175.26 174.33 2j8u s PHE 70 N 0.83 -0.02 -0.40 5.30 -0.71 -0.29 -4.92 117.98 117.76 2j8u s PHE 70 Ca 0.54 -0.22 -0.07 0.00 -1.04 0.00 0.00 56.93 56.14 2j8u s PHE 70 Cb -0.25 0.05 0.08 0.00 -1.21 0.00 0.00 43.02 41.68 2j8u s PHE 70 CO 0.29 -0.52 0.22 0.99 -1.34 0.00 0.00 175.22 174.86 2j8u s THR 71 N -2.98 3.94 0.36 -4.49 2.01 -1.26 -0.37 115.64 112.85 2j8u s THR 71 Ca -0.02 -1.48 -0.28 0.00 0.31 0.00 0.00 61.69 60.22 2j8u s THR 71 Cb 0.01 -3.43 -0.10 0.00 0.01 0.00 0.00 72.50 68.99 2j8u s THR 71 CO -0.06 -0.48 1.37 -2.16 -0.69 0.00 0.00 174.62 172.60 2j8u s PRO 72 N 1.36 4.18 0.17 4.92 0.04 -1.26 -4.88 135.00 139.53 2j8u s PRO 72 Ca 0.03 2.32 -0.07 0.00 0.04 0.00 0.00 61.00 63.32 2j8u s PRO 72 Cb -0.22 -2.96 -0.02 0.00 0.04 0.00 0.00 34.50 31.34 2j8u s PRO 72 CO 0.01 -0.38 0.26 -0.08 0.04 0.00 0.00 177.00 176.85 2j8u s THR 73 N -1.16 0.06 0.12 1.26 -1.32 -1.26 -2.50 115.64 110.83 2j8u s THR 73 Ca 0.52 -1.54 -0.22 0.00 -1.21 0.00 0.00 61.69 59.23 2j8u s THR 73 Cb -0.42 -1.99 -0.07 0.00 -1.51 0.00 0.00 72.50 68.51 2j8u s THR 73 CO 0.56 -0.25 1.69 -0.08 -2.21 0.00 0.00 174.62 174.33 2j8u h GLU 74 N 2.57 -0.13 0.00 7.08 4.81 -1.99 -3.25 114.58 123.66 2j8u h GLU 74 Ca -0.32 0.01 0.00 0.00 -0.13 0.00 0.00 59.36 58.92 2j8u h GLU 74 Cb 1.23 0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.64 2j8u h GLU 74 CO 0.49 -0.09 -0.69 0.87 -0.73 0.00 0.00 179.01 178.86 2j8u h LYS 75 N -0.14 0.00 -6.31 1.92 1.57 -2.02 -3.46 116.57 108.13 2j8u h LYS 75 Ca 0.06 0.00 -0.54 0.00 -1.87 0.00 0.00 60.65 58.30 2j8u h LYS 75 Cb 0.22 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.49 2j8u h LYS 75 CO -0.15 0.00 0.18 -0.51 -0.57 0.00 0.00 179.45 178.40 2j8u s ASP 76 N -4.96 7.23 -0.07 0.86 1.11 -1.23 -5.07 116.67 114.54 2j8u s ASP 76 Ca 0.04 1.47 -0.02 0.00 0.18 0.00 0.00 52.55 54.22 2j8u s ASP 76 Cb 0.11 -2.48 -0.04 0.00 1.07 0.00 0.00 42.92 41.58 2j8u s ASP 76 CO 0.74 -0.01 0.04 -1.61 1.18 0.00 0.00 175.17 175.51 2j8u s GLU 77 N 0.02 3.06 0.01 8.23 2.02 -1.26 -4.75 118.70 126.02 2j8u s GLU 77 Ca 0.40 -0.39 0.06 0.00 0.02 0.00 0.00 54.97 55.05 2j8u s GLU 77 Cb -0.21 -2.86 -0.02 0.00 0.10 0.00 0.00 34.13 31.14 2j8u s GLU 77 CO 0.23 0.70 -0.17 0.71 0.02 0.00 0.00 175.26 176.75 2j8u s TYR 78 N -0.98 1.54 0.26 1.61 1.51 -1.26 -0.56 117.35 119.46 2j8u s TYR 78 Ca 0.16 -0.32 -0.09 0.00 -1.01 0.00 0.00 57.07 55.81 2j8u s TYR 78 Cb -0.12 -0.95 -0.01 0.00 -0.11 0.00 0.00 41.96 40.77 2j8u s TYR 78 CO 0.05 0.02 0.41 0.00 -1.11 0.00 0.00 175.55 174.92 2j8u s ALA 79 N -0.59 0.21 -0.09 3.71 0.00 -0.83 -1.03 121.76 123.15 2j8u s ALA 79 Ca 0.06 -1.15 0.02 0.00 0.00 0.00 0.00 51.96 50.88 2j8u s ALA 79 Cb -0.07 1.15 0.01 0.00 0.00 0.00 0.00 23.12 24.21 2j8u s ALA 79 CO 0.00 -0.79 -0.13 0.00 0.00 0.00 0.00 175.76 174.84 2j8u s ARG 81 N 0.90 3.50 -0.07 0.00 3.52 0.12 -1.42 118.95 125.50 2j8u s ARG 81 Ca -0.09 -0.58 0.04 0.00 -0.13 0.00 0.00 55.73 54.96 2j8u s ARG 81 Cb -0.15 -3.34 0.00 0.00 -1.56 0.00 0.00 34.95 29.90 2j8u s ARG 81 CO 0.01 -0.26 -0.19 0.08 -0.81 0.00 0.00 175.30 174.12 2j8u s VAL 82 N 1.59 1.67 -0.03 7.11 1.01 0.24 -0.60 120.40 131.39 2j8u s VAL 82 Ca 0.05 -0.81 0.05 0.00 0.00 0.00 0.00 61.98 61.28 2j8u s VAL 82 Cb -0.16 -1.46 -0.01 0.00 0.00 0.00 0.00 36.38 34.76 2j8u s VAL 82 CO 0.03 0.47 -0.19 0.21 0.00 0.00 0.00 175.10 175.63 2j8u s ASN 83 N 0.33 2.29 0.22 3.32 3.04 0.45 -0.72 114.94 123.87 2j8u s ASN 83 Ca -0.13 -0.36 -0.06 0.00 0.04 0.00 0.00 52.86 52.34 2j8u s ASN 83 Cb -0.16 -0.43 -0.02 0.00 -1.54 0.00 0.00 41.25 39.10 2j8u s ASN 83 CO 0.06 0.21 0.28 -2.28 -3.04 0.00 0.00 177.10 172.32 2j8u s HIS 84 N -0.24 0.80 0.14 0.43 2.46 -1.26 -1.38 115.29 116.23 2j8u s HIS 84 Ca 0.02 -1.08 0.22 0.00 0.47 0.00 0.00 55.06 54.69 2j8u s HIS 84 Cb -0.09 -0.23 0.83 0.00 -0.13 0.00 0.00 32.58 32.95 2j8u s HIS 84 CO 0.01 -0.79 1.79 -0.39 -2.47 0.00 0.00 174.74 172.89 2j8u h VAL 85 N 2.47 0.66 0.00 0.89 -1.51 -1.96 -2.80 116.25 114.00 2j8u h VAL 85 Ca -0.32 -1.25 -0.14 0.00 -1.23 0.00 0.00 66.70 63.76 2j8u h VAL 85 Cb 1.25 1.82 -0.02 0.00 -2.13 0.00 0.00 31.29 32.21 2j8u h VAL 85 CO 0.46 0.27 -0.66 0.71 -1.23 0.00 0.00 177.57 177.12 2j8u h THR 86 N 0.00 1.28 -3.35 7.19 1.35 -1.92 -3.44 112.91 114.03 2j8u h THR 86 Ca -0.00 -2.40 -0.56 0.00 -0.55 0.00 0.00 66.41 62.89 2j8u h THR 86 Cb 0.80 2.37 -0.06 0.00 -1.73 0.00 0.00 68.15 69.53 2j8u h THR 86 CO 0.04 0.64 0.01 -0.76 -0.25 0.00 0.00 175.52 175.20 2j8u s LEU 87 N -6.98 4.31 0.21 3.87 1.43 -1.06 -4.97 118.68 115.50 2j8u s LEU 87 Ca 0.01 1.07 0.09 0.00 -1.03 0.00 0.00 54.13 54.27 2j8u s LEU 87 Cb 0.10 -2.95 0.14 0.00 0.03 0.00 0.00 46.19 43.51 2j8u s LEU 87 CO 0.76 -0.07 1.48 -1.28 0.23 0.00 0.00 176.35 177.48 2j8u h SER 88 N 6.68 0.00 -4.80 2.29 0.87 -1.86 -3.41 113.55 113.32 2j8u h SER 88 Ca -0.41 0.00 -0.24 0.00 -1.23 0.00 0.00 61.79 59.91 2j8u h SER 88 Cb 1.19 0.00 -0.20 0.00 -0.44 0.00 0.00 62.40 62.96 2j8u h SER 88 CO 0.75 0.76 -0.72 -1.10 -0.53 0.00 0.00 176.83 176.00 2j8u s GLN 89 N -3.25 0.56 -0.15 2.24 -0.21 -1.26 -5.11 119.66 112.48 2j8u s GLN 89 Ca -0.00 -0.88 -0.29 0.00 0.02 0.00 0.00 55.36 54.22 2j8u s GLN 89 Cb 0.12 -0.18 -0.06 0.00 1.00 0.00 0.00 33.01 33.88 2j8u s GLN 89 CO 0.78 0.01 2.15 -1.25 -2.12 0.00 0.00 175.29 174.86 2j8u s PRO 90 N -2.14 3.42 0.14 2.91 0.04 -1.26 -4.86 135.00 133.24 2j8u s PRO 90 Ca -0.06 2.19 -0.30 0.00 0.04 0.00 0.00 61.00 62.88 2j8u s PRO 90 Cb -0.06 -4.31 -0.06 0.00 0.04 0.00 0.00 34.50 30.10 2j8u s PRO 90 CO -0.01 -1.78 1.00 0.21 0.04 0.00 0.00 177.00 176.46 2j8u s LYS 91 N 5.80 4.68 -0.18 4.56 2.20 0.11 -4.82 119.74 132.09 2j8u s LYS 91 Ca 0.97 1.53 -0.01 0.00 -0.36 0.00 0.00 55.97 58.09 2j8u s LYS 91 Cb -0.36 -3.34 -0.00 0.00 -1.51 0.00 0.00 37.83 32.61 2j8u s LYS 91 CO 0.37 0.19 -0.12 0.42 -0.36 0.00 0.00 175.35 175.85 2j8u s ILE 92 N -0.12 2.90 -0.15 5.43 1.01 -1.26 -0.59 121.20 128.42 2j8u s ILE 92 Ca 0.47 -0.68 0.01 0.00 0.00 0.00 0.00 60.65 60.45 2j8u s ILE 92 Cb -0.25 -2.26 0.00 0.00 0.01 0.00 0.00 42.46 39.96 2j8u s ILE 92 CO 0.31 0.49 -0.17 -0.69 0.00 0.00 0.00 174.94 174.89 2j8u s VAL 93 N 1.02 2.55 0.18 2.92 1.01 -0.51 -4.98 120.40 122.58 2j8u s VAL 93 Ca -0.01 -0.81 -0.17 0.00 0.00 0.00 0.00 61.98 60.99 2j8u s VAL 93 Cb -0.15 -2.06 -0.07 0.00 0.00 0.00 0.00 36.38 34.09 2j8u s VAL 93 CO -0.02 0.52 0.63 -0.54 0.00 0.00 0.00 175.10 175.69 2j8u s LYS 94 N 0.81 4.11 0.05 2.72 1.02 -1.26 -0.74 119.74 126.45 2j8u s LYS 94 Ca -0.06 0.67 -0.30 0.00 0.02 0.00 0.00 55.97 56.30 2j8u s LYS 94 Cb -0.15 -2.92 -0.05 0.00 -0.52 0.00 0.00 37.83 34.19 2j8u s LYS 94 CO -0.00 0.45 1.05 -0.46 -0.92 0.00 0.00 175.35 175.46 2j8u s TRP 95 N -1.48 3.61 -0.17 3.18 -0.00 -0.20 -4.89 118.94 118.99 2j8u s TRP 95 Ca 0.40 1.59 -0.00 0.00 -0.00 0.00 0.00 56.10 58.08 2j8u s TRP 95 Cb -0.16 -3.21 0.04 0.00 -0.00 0.00 0.00 33.47 30.14 2j8u s TRP 95 CO 0.20 -0.40 -0.05 0.34 -0.00 0.00 0.00 176.95 177.04 2j8u s ASP 96 N 0.77 2.94 0.24 5.86 2.15 -1.26 -4.80 116.67 122.57 2j8u s ASP 96 Ca 0.53 -0.72 0.13 0.00 0.43 0.00 0.00 52.55 52.92 2j8u s ASP 96 Cb -0.25 -0.94 0.02 0.00 -0.30 0.00 0.00 42.92 41.45 2j8u s ASP 96 CO 0.29 -0.19 1.41 0.08 -0.17 0.00 0.00 175.17 176.59 2j8u h ARG 97 N 8.10 0.00 -0.00 4.34 0.11 -1.96 -3.30 114.38 121.67 2j8u h ARG 97 Ca -0.24 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.84 2j8u h ARG 97 Cb 1.11 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.19 2j8u h ARG 97 CO 0.40 0.65 -0.02 -0.25 0.10 0.00 0.00 179.97 180.85 2j8u n ASP 98 N -3.29 0.47 0.00 0.08 8.00 -1.26 -4.94 116.55 115.61 2j8u n ASP 98 Ca 0.01 -1.00 0.03 0.00 0.71 0.00 0.00 54.79 54.54 2j8u n ASP 98 Cb 0.78 -0.03 0.20 0.00 -0.02 0.00 0.00 41.12 42.06 2j8u n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61