#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ihj s GLU 13 N 0.00 2.99 -0.18 1.61 2.02 -1.26 -0.47 118.70 123.41 1ihj s GLU 13 Ca 0.00 -0.50 -0.19 0.00 0.02 0.00 0.00 54.97 54.31 1ihj s GLU 13 Cb 0.00 -2.53 0.05 0.00 0.10 0.00 0.00 34.13 31.75 1ihj s GLU 13 CO 0.00 -0.35 0.52 -1.17 0.02 0.00 0.00 175.26 174.28 1ihj s LEU 14 N -4.61 0.00 -0.21 1.80 2.96 0.18 -4.88 118.68 113.93 1ihj s LEU 14 Ca 0.50 1.01 -0.08 0.00 -0.22 0.00 0.00 54.13 55.34 1ihj s LEU 14 Cb -0.10 1.81 -0.04 0.00 0.50 0.00 0.00 46.19 48.36 1ihj s LEU 14 CO 0.38 -0.21 0.08 -0.63 -1.32 0.00 0.00 176.35 174.66 1ihj s ILE 15 N 0.16 4.70 0.22 6.68 1.01 -1.26 -0.67 121.20 132.05 1ihj s ILE 15 Ca -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 60.65 60.57 1ihj s ILE 15 Cb -0.04 -3.16 -0.03 0.00 0.01 0.00 0.00 42.46 39.24 1ihj s ILE 15 CO 0.01 0.40 0.19 -1.38 0.00 0.00 0.00 174.94 174.16 1ihj s HIS 16 N 0.92 1.11 -0.11 3.97 -3.43 0.46 -4.97 115.29 113.24 1ihj s HIS 16 Ca 0.04 -1.32 -0.02 0.00 -0.80 0.00 0.00 55.06 52.96 1ihj s HIS 16 Cb -0.14 -0.47 -0.03 0.00 -1.43 0.00 0.00 32.58 30.51 1ihj s HIS 16 CO 0.03 -0.71 -0.01 -1.64 -2.00 0.00 0.00 174.74 170.40 1ihj s MET 17 N -4.07 3.22 -0.08 -0.38 -1.94 -1.26 -0.46 119.30 114.33 1ihj s MET 17 Ca 0.37 -0.45 0.00 0.00 -1.71 0.00 0.00 55.69 53.90 1ihj s MET 17 Cb 0.06 -2.83 0.02 0.00 2.01 0.00 0.00 34.83 34.08 1ihj s MET 17 CO 0.13 0.54 -0.06 0.08 -0.01 0.00 0.00 175.02 175.70 1ihj s VAL 18 N -0.44 0.77 -0.20 -6.03 1.01 -0.03 -4.98 120.40 110.51 1ihj s VAL 18 Ca 0.08 -0.19 -0.06 0.00 0.00 0.00 0.00 61.98 61.80 1ihj s VAL 18 Cb -0.12 -0.80 -0.03 0.00 0.00 0.00 0.00 36.38 35.42 1ihj s VAL 18 CO 0.02 0.30 0.04 -0.89 0.00 0.00 0.00 175.10 174.57 1ihj s THR 19 N 1.35 4.38 -0.13 3.92 2.01 -1.26 0.02 115.64 125.93 1ihj s THR 19 Ca -0.03 -0.17 -0.03 0.00 0.31 0.00 0.00 61.69 61.77 1ihj s THR 19 Cb -0.14 -2.98 -0.03 0.00 0.01 0.00 0.00 72.50 69.36 1ihj s THR 19 CO -0.03 0.43 -0.04 -0.76 -0.69 0.00 0.00 174.62 173.53 1ihj s LEU 20 N 0.75 3.26 -0.19 4.42 1.43 -0.25 -4.97 118.68 123.13 1ihj s LEU 20 Ca 0.02 -0.09 0.01 0.00 -1.03 0.00 0.00 54.13 53.05 1ihj s LEU 20 Cb -0.14 -1.77 0.03 0.00 0.03 0.00 0.00 46.19 44.34 1ihj s LEU 20 CO 0.02 0.22 -0.17 -0.62 0.23 0.00 0.00 176.35 176.03 1ihj s ASP 21 N 0.05 3.36 -0.41 2.29 -1.08 -1.26 -1.25 116.67 118.37 1ihj s ASP 21 Ca 0.00 -0.80 0.05 0.00 -0.52 0.00 0.00 52.55 51.28 1ihj s ASP 21 Cb -0.13 -1.45 0.66 0.00 -1.46 0.00 0.00 42.92 40.53 1ihj s ASP 21 CO 0.03 -0.05 1.87 2.29 0.52 0.00 0.00 175.17 179.82 1ihj n LYS 22 N 4.60 2.42 -1.68 4.34 2.85 0.45 -4.81 118.16 126.32 1ihj n LYS 22 Ca -0.19 -2.90 -0.46 0.00 -1.05 0.00 0.00 58.31 53.71 1ihj n LYS 22 Cb 0.48 -2.14 -0.04 0.00 -0.65 0.00 0.00 35.03 32.68 1ihj n LYS 22 CO 0.00 0.00 0.00 2.41 -0.05 0.00 0.00 177.40 179.76 1ihj n THR 23 N -0.94 0.26 -1.09 0.58 -1.04 -1.26 -0.47 114.28 110.32 1ihj n THR 23 Ca 0.55 -0.05 -0.03 0.00 -2.04 0.00 0.00 64.05 62.48 1ihj n THR 23 Cb 1.59 -1.79 -0.01 0.00 -1.82 0.00 0.00 70.33 68.30 1ihj n THR 23 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1ihj n GLY 24 N 3.91 0.59 3.36 3.41 0.00 -1.26 -5.01 105.19 110.19 1ihj n GLY 24 Ca 0.19 -0.31 -0.20 0.00 0.00 0.00 0.00 46.02 45.70 1ihj n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1ihj s LYS 25 N -1.51 1.37 0.31 1.61 -0.14 0.39 -5.06 119.74 116.71 1ihj s LYS 25 Ca 0.00 -1.60 0.20 0.00 -1.36 0.00 0.00 55.97 53.21 1ihj s LYS 25 Cb 0.00 -1.23 0.14 0.00 -1.68 0.00 0.00 37.83 35.06 1ihj s LYS 25 CO 0.00 0.21 1.38 1.57 -0.76 0.00 0.00 175.35 177.76 1ihj h LYS 26 N 2.59 0.00 -2.63 1.68 2.10 -1.95 -3.48 116.57 114.88 1ihj h LYS 26 Ca -0.39 0.00 0.12 0.00 -2.00 0.00 0.00 60.65 58.38 1ihj h LYS 26 Cb 1.22 0.00 -0.04 0.00 -0.90 0.00 0.00 32.23 32.51 1ihj h LYS 26 CO 0.61 0.20 0.44 -1.54 -2.00 0.00 0.00 179.45 177.15 1ihj s SER 27 N -6.12 -0.09 0.16 7.07 1.04 -1.26 -5.04 113.70 109.46 1ihj s SER 27 Ca 0.04 -0.68 0.03 0.00 0.48 0.00 0.00 55.95 55.82 1ihj s SER 27 Cb 0.07 0.60 -0.04 0.00 0.10 0.00 0.00 66.02 66.75 1ihj s SER 27 CO 0.73 -1.16 1.36 -0.26 0.98 0.00 0.00 173.24 174.88 1ihj h PHE 28 N 2.00 0.23 0.00 5.02 -1.00 -1.95 -3.39 116.94 117.85 1ihj h PHE 28 Ca -0.26 -0.14 0.00 0.00 2.81 0.00 0.00 57.97 60.38 1ihj h PHE 28 Cb 1.23 -0.02 0.00 0.00 3.61 0.00 0.00 35.95 40.77 1ihj h PHE 28 CO 0.91 0.98 0.00 0.41 -1.61 0.00 0.00 178.31 179.00 1ihj n GLY 29 N 0.97 1.43 3.29 -1.45 0.00 -1.26 -1.13 105.19 107.04 1ihj n GLY 29 Ca -0.03 -0.20 -0.29 0.00 0.00 0.00 0.00 46.02 45.50 1ihj n GLY 29 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 1ihj s ILE 30 N -2.00 1.91 -0.07 -0.61 -4.36 -1.26 -0.71 121.20 114.09 1ihj s ILE 30 Ca 0.00 -1.18 0.05 0.00 -0.26 0.00 0.00 60.65 59.26 1ihj s ILE 30 Cb 0.00 -1.62 -0.01 0.00 1.25 0.00 0.00 42.46 42.08 1ihj s ILE 30 CO 0.00 0.40 -0.23 0.00 0.24 0.00 0.00 174.94 175.35 1ihj s ILE 32 N -0.03 2.17 0.05 0.00 -4.36 -1.26 -0.20 121.20 117.58 1ihj s ILE 32 Ca -0.07 -2.25 -0.12 0.00 -0.26 0.00 0.00 60.65 57.95 1ihj s ILE 32 Cb -0.15 -2.47 0.01 0.00 1.25 0.00 0.00 42.46 41.10 1ihj s ILE 32 CO 0.05 -0.30 0.26 0.68 0.24 0.00 0.00 174.94 175.87 1ihj s VAL 33 N -2.67 0.10 -0.02 8.37 -7.23 -0.57 -4.80 120.40 113.57 1ihj s VAL 33 Ca 0.31 -0.80 -0.20 0.00 -1.81 0.00 0.00 61.98 59.48 1ihj s VAL 33 Cb 0.00 -0.98 -0.05 0.00 0.56 0.00 0.00 36.38 35.91 1ihj s VAL 33 CO 0.15 -0.44 0.56 -0.60 -0.31 0.00 0.00 175.10 174.46 1ihj s ARG 34 N -2.75 4.28 0.19 4.82 3.52 -1.26 -0.62 118.95 127.13 1ihj s ARG 34 Ca -0.04 0.66 -0.02 0.00 -0.13 0.00 0.00 55.73 56.21 1ihj s ARG 34 Cb -0.00 -3.34 0.01 0.00 -1.56 0.00 0.00 34.95 30.05 1ihj s ARG 34 CO -0.05 0.37 0.29 0.41 -0.81 0.00 0.00 175.30 175.51 1ihj n GLY 35 N 2.50 2.42 3.18 8.12 0.00 0.71 -4.94 105.19 117.19 1ihj n GLY 35 Ca -0.08 -1.45 -0.09 0.00 0.00 0.00 0.00 46.02 44.40 1ihj n GLY 35 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1ihj s GLU 36 N -2.37 0.88 -0.07 1.61 -1.05 -1.26 0.21 118.70 116.64 1ihj s GLU 36 Ca 0.15 -1.26 -0.30 0.00 -0.15 0.00 0.00 54.97 53.40 1ihj s GLU 36 Cb -0.01 0.28 0.07 0.00 -0.44 0.00 0.00 34.13 34.03 1ihj s GLU 36 CO 0.10 -0.26 0.67 0.14 0.95 0.00 0.00 175.26 176.87 1ihj s VAL 37 N -3.97 0.00 -0.25 1.83 -7.23 -0.50 -4.97 120.40 105.32 1ihj s VAL 37 Ca 0.16 -0.02 -0.29 0.00 -1.81 0.00 0.00 61.98 60.02 1ihj s VAL 37 Cb 0.06 -0.99 -0.00 0.00 0.56 0.00 0.00 36.38 36.02 1ihj s VAL 37 CO -0.03 -0.01 1.26 -0.54 -0.31 0.00 0.00 175.10 175.47 1ihj s LYS 38 N -1.01 4.06 0.00 4.82 1.02 -1.26 -1.13 119.74 126.24 1ihj s LYS 38 Ca -0.10 1.40 0.21 0.00 0.02 0.00 0.00 55.97 57.51 1ihj s LYS 38 Cb -0.01 -3.82 0.58 0.00 -0.52 0.00 0.00 37.83 34.07 1ihj s LYS 38 CO 0.09 -0.93 1.47 -0.40 -0.92 0.00 0.00 175.35 174.65 1ihj n ASP 39 N 7.15 2.47 -3.67 2.83 5.75 -1.15 -4.93 116.55 125.01 1ihj n ASP 39 Ca 0.14 -1.85 -0.02 0.00 -0.01 0.00 0.00 54.79 53.05 1ihj n ASP 39 Cb 0.46 -0.17 -0.01 0.00 -1.03 0.00 0.00 41.12 40.36 1ihj n ASP 39 CO 0.00 0.00 0.00 -0.94 -0.11 0.00 0.00 177.20 176.15 1ihj s SER 40 N -1.51 -0.14 0.46 -1.12 1.04 -1.24 -4.99 113.70 106.20 1ihj s SER 40 Ca 0.35 -0.23 0.11 0.00 0.48 0.00 0.00 55.95 56.65 1ihj s SER 40 Cb 0.20 0.32 1.03 0.00 0.10 0.00 0.00 66.02 67.66 1ihj s SER 40 CO 0.28 -0.58 2.10 1.55 0.98 0.00 0.00 173.24 177.57 1ihj h PRO 41 N 2.00 0.32 -0.04 4.02 0.13 -2.03 -3.15 132.00 133.25 1ihj h PRO 41 Ca -0.26 -0.02 0.00 0.00 -0.87 0.00 0.00 66.00 64.85 1ihj h PRO 41 Cb 1.21 -0.07 0.00 0.00 0.13 0.00 0.00 31.00 32.27 1ihj h PRO 41 CO 0.27 0.21 0.00 0.09 -0.23 0.00 0.00 178.00 178.34 1ihj n ASN 42 N -4.50 2.57 -3.97 1.44 3.02 -1.26 -5.04 115.26 107.53 1ihj n ASN 42 Ca 0.01 -3.03 -0.08 0.00 -0.03 0.00 0.00 54.58 51.45 1ihj n ASN 42 Cb 0.08 -0.43 -0.08 0.00 -0.61 0.00 0.00 39.78 38.74 1ihj n ASN 42 CO 0.00 0.00 0.00 0.42 -2.62 0.00 0.00 177.26 175.06 1ihj s THR 43 N -2.78 0.15 0.11 3.41 -4.23 -1.19 -5.12 115.64 105.99 1ihj s THR 43 Ca 0.32 -1.46 0.03 0.00 -1.18 0.00 0.00 61.69 59.40 1ihj s THR 43 Cb 0.28 -1.53 -0.04 0.00 1.34 0.00 0.00 72.50 72.54 1ihj s THR 43 CO 0.04 -0.68 -0.08 -0.54 -0.54 0.00 0.00 174.62 172.81 1ihj s LYS 44 N -3.91 0.90 -0.03 3.99 1.02 -1.26 -2.92 119.74 117.53 1ihj s LYS 44 Ca 0.09 -1.32 0.01 0.00 0.02 0.00 0.00 55.97 54.77 1ihj s LYS 44 Cb 0.06 -0.40 0.01 0.00 -0.52 0.00 0.00 37.83 36.98 1ihj s LYS 44 CO -0.08 0.03 -0.05 -0.08 -0.92 0.00 0.00 175.35 174.26 1ihj s THR 45 N -3.25 0.49 -0.20 2.17 -1.32 -0.28 -4.83 115.64 108.42 1ihj s THR 45 Ca 0.12 -0.15 -0.05 0.00 -1.21 0.00 0.00 61.69 60.39 1ihj s THR 45 Cb 0.02 -0.48 -0.02 0.00 -1.51 0.00 0.00 72.50 70.51 1ihj s THR 45 CO -0.02 0.19 0.00 -0.89 -2.21 0.00 0.00 174.62 171.69 1ihj s THR 46 N 0.55 3.95 0.00 5.08 2.01 -1.26 -1.40 115.64 124.56 1ihj s THR 46 Ca -0.07 -0.31 0.00 0.00 0.31 0.00 0.00 61.69 61.62 1ihj s THR 46 Cb -0.10 -2.79 0.00 0.00 0.01 0.00 0.00 72.50 69.62 1ihj s THR 46 CO -0.00 0.42 0.00 0.61 -0.69 0.00 0.00 174.62 174.96 1ihj n GLY 47 N 4.32 3.91 3.66 4.40 0.00 0.13 -4.72 105.19 116.88 1ihj n GLY 47 Ca -0.17 -1.47 -0.38 0.00 0.00 0.00 0.00 46.02 44.00 1ihj n GLY 47 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1ihj s ILE 48 N -2.00 5.22 0.17 -0.61 -1.09 -1.26 -0.21 121.20 121.42 1ihj s ILE 48 Ca 0.00 0.60 0.11 0.00 -2.23 0.00 0.00 60.65 59.12 1ihj s ILE 48 Cb 0.00 -3.69 -0.04 0.00 -1.58 0.00 0.00 42.46 37.15 1ihj s ILE 48 CO 0.00 0.25 -0.24 -0.36 -1.23 0.00 0.00 174.94 173.36 1ihj s PHE 49 N 1.42 2.20 -0.26 3.97 0.40 0.21 -0.58 117.98 125.34 1ihj s PHE 49 Ca 0.16 -0.38 -0.28 0.00 -0.60 0.00 0.00 56.93 55.83 1ihj s PHE 49 Cb -0.15 -1.13 0.01 0.00 0.51 0.00 0.00 43.02 42.27 1ihj s PHE 49 CO 0.08 0.42 1.00 0.42 0.70 0.00 0.00 175.22 177.83 1ihj s ILE 50 N -1.52 4.67 -0.11 0.64 1.01 0.02 -1.51 121.20 124.39 1ihj s ILE 50 Ca 0.17 1.83 0.21 0.00 0.00 0.00 0.00 60.65 62.86 1ihj s ILE 50 Cb -0.08 -4.30 -0.24 0.00 0.01 0.00 0.00 42.46 37.85 1ihj s ILE 50 CO 0.08 -0.25 0.56 1.17 0.00 0.00 0.00 174.94 176.50 1ihj n LYS 51 N 6.41 0.65 -3.50 2.79 3.00 0.73 -0.60 118.16 127.64 1ihj n LYS 51 Ca 0.10 -0.06 -0.12 0.00 -0.00 0.00 0.00 58.31 58.24 1ihj n LYS 51 Cb 0.47 -1.61 -0.04 0.00 0.00 0.00 0.00 35.03 33.85 1ihj n LYS 51 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.40 177.60 1ihj s GLY 52 N -4.68 -0.50 -0.05 3.14 0.00 -1.01 -4.89 107.32 99.32 1ihj s GLY 52 Ca -0.06 1.15 0.04 0.00 0.00 0.00 0.00 44.72 45.84 1ihj s GLY 52 CO 0.86 0.59 -0.16 -0.42 0.00 0.00 0.00 173.10 173.97 1ihj s ILE 53 N -2.39 1.37 -0.07 0.90 1.01 -1.26 -1.13 121.20 119.63 1ihj s ILE 53 Ca -0.02 -0.66 -0.30 0.00 0.00 0.00 0.00 60.65 59.68 1ihj s ILE 53 Cb -0.01 -1.20 -0.02 0.00 0.01 0.00 0.00 42.46 41.24 1ihj s ILE 53 CO -0.03 0.40 1.06 -0.69 0.00 0.00 0.00 174.94 175.68 1ihj s VAL 54 N 0.26 4.62 0.35 2.92 1.01 0.11 -4.99 120.40 124.68 1ihj s VAL 54 Ca -0.09 1.90 -0.28 0.00 0.00 0.00 0.00 61.98 63.51 1ihj s VAL 54 Cb -0.13 -4.22 -0.12 0.00 0.00 0.00 0.00 36.38 31.91 1ihj s VAL 54 CO 0.03 0.03 1.46 -0.81 0.00 0.00 0.00 175.10 175.81 1ihj n PRO 55 N 4.85 2.54 -1.04 2.72 -0.04 -1.26 -2.07 135.00 140.69 1ihj n PRO 55 Ca 0.09 0.89 -0.01 0.00 -0.04 0.00 0.00 63.50 64.43 1ihj n PRO 55 Cb 0.48 -2.60 -0.01 0.00 -0.04 0.00 0.00 33.50 31.34 1ihj n PRO 55 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1ihj n ASP 56 N 0.89 -4.33 -4.96 3.54 4.64 -1.26 -5.02 116.55 110.06 1ihj n ASP 56 Ca 0.04 0.03 -0.22 0.00 -1.38 0.00 0.00 54.79 53.26 1ihj n ASP 56 Cb 0.38 -1.95 0.05 0.00 -1.04 0.00 0.00 41.12 38.55 1ihj n ASP 56 CO 0.00 0.00 0.00 -0.94 -0.82 0.00 0.00 177.20 175.44 1ihj s SER 57 N -2.13 5.15 0.26 1.67 1.04 -0.88 -4.82 113.70 113.98 1ihj s SER 57 Ca 0.00 0.09 -0.03 0.00 0.48 0.00 0.00 55.95 56.49 1ihj s SER 57 Cb 0.00 -0.90 0.42 0.00 0.10 0.00 0.00 66.02 65.64 1ihj s SER 57 CO 0.00 -1.26 1.84 -0.65 0.98 0.00 0.00 173.24 174.15 1ihj h PRO 58 N -0.10 0.94 -0.86 4.02 0.11 -1.74 0.17 132.00 134.55 1ihj h PRO 58 Ca -0.42 -0.06 -0.01 0.00 0.11 0.00 0.00 66.00 65.62 1ihj h PRO 58 Cb 1.30 -0.21 -0.04 0.00 0.11 0.00 0.00 31.00 32.16 1ihj h PRO 58 CO 0.54 0.62 0.50 0.00 -0.21 0.00 0.00 178.00 179.45 1ihj h ALA 59 N 1.46 1.10 -0.04 -0.75 0.00 -1.41 0.12 119.26 119.74 1ihj h ALA 59 Ca 0.43 -0.11 -0.04 0.00 0.00 0.00 0.00 54.91 55.19 1ihj h ALA 59 Cb 0.31 -0.35 0.00 0.00 0.00 0.00 0.00 17.79 17.75 1ihj h ALA 59 CO -0.22 0.58 -0.13 1.25 0.00 0.00 0.00 179.25 180.73 1ihj h HIS 60 N 1.19 0.20 -0.18 0.00 6.17 -1.51 -3.25 115.15 117.77 1ihj h HIS 60 Ca 0.31 -0.08 -0.04 0.00 0.71 0.00 0.00 60.37 61.26 1ihj h HIS 60 Cb -0.02 -0.03 -0.01 0.00 2.52 0.00 0.00 27.41 29.87 1ihj h HIS 60 CO 0.00 0.76 -0.07 -0.07 0.71 0.00 0.00 177.93 179.26 1ihj h LEU 61 N -0.42 0.26 -0.56 0.26 3.38 -0.58 -2.71 115.31 114.94 1ihj h LEU 61 Ca -0.01 -0.04 0.10 0.00 0.09 0.00 0.00 57.88 58.02 1ihj h LEU 61 Cb 0.77 -0.07 -0.08 0.00 0.09 0.00 0.00 40.66 41.38 1ihj h LEU 61 CO 0.03 0.37 0.14 0.00 0.09 0.00 0.00 178.44 179.07 1ihj n GLY 63 N -1.30 1.62 1.02 0.00 0.00 -1.03 -4.83 105.19 100.69 1ihj n GLY 63 Ca 0.07 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.19 1ihj n GLY 63 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1ihj n ARG 64 N -2.00 2.53 -5.13 1.61 5.12 -1.26 -4.91 116.66 112.61 1ihj n ARG 64 Ca 0.00 -2.27 -0.32 0.00 -1.93 0.00 0.00 57.85 53.33 1ihj n ARG 64 Cb 0.00 -1.44 -0.16 0.00 -1.16 0.00 0.00 32.46 29.70 1ihj n ARG 64 CO 0.00 0.00 0.00 -0.51 -1.93 0.00 0.00 177.63 175.19 1ihj s LEU 65 N -1.14 2.24 0.06 0.55 1.43 -1.26 -5.02 118.68 115.55 1ihj s LEU 65 Ca 0.36 -0.47 0.09 0.00 -1.03 0.00 0.00 54.13 53.08 1ihj s LEU 65 Cb 0.20 -1.44 -0.03 0.00 0.03 0.00 0.00 46.19 44.94 1ihj s LEU 65 CO 0.26 0.21 -0.25 -0.54 0.23 0.00 0.00 176.35 176.26 1ihj s LYS 66 N 0.07 1.60 0.31 1.70 3.01 -1.26 -4.97 119.74 120.20 1ihj s LYS 66 Ca -0.09 -1.12 -0.29 0.00 -1.01 0.00 0.00 55.97 53.45 1ihj s LYS 66 Cb -0.15 -1.82 -0.11 0.00 -1.01 0.00 0.00 37.83 34.73 1ihj s LYS 66 CO 0.06 0.46 1.52 0.08 0.51 0.00 0.00 175.35 177.98 1ihj s VAL 67 N -0.87 2.18 0.00 3.17 1.01 -1.26 -1.56 120.40 123.08 1ihj s VAL 67 Ca 0.11 0.17 0.00 0.00 0.00 0.00 0.00 61.98 62.25 1ihj s VAL 67 Cb -0.10 -3.11 0.00 0.00 0.00 0.00 0.00 36.38 33.18 1ihj s VAL 67 CO 0.03 0.03 0.00 0.61 0.00 0.00 0.00 175.10 175.77 1ihj n GLY 68 N 1.59 2.26 3.77 4.51 0.00 0.24 -5.00 105.19 112.55 1ihj n GLY 68 Ca 0.05 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.72 1ihj n GLY 68 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1ihj s ASP 69 N -1.45 5.60 -0.07 1.61 1.01 -0.60 -4.71 116.67 118.07 1ihj s ASP 69 Ca 0.00 2.29 -0.04 0.00 0.71 0.00 0.00 52.55 55.51 1ihj s ASP 69 Cb 0.00 -2.59 -0.04 0.00 1.01 0.00 0.00 42.92 41.30 1ihj s ASP 69 CO 0.00 -1.30 0.12 -0.60 0.21 0.00 0.00 175.17 173.60 1ihj s ARG 70 N -3.19 3.32 -0.32 8.23 3.52 -0.67 -0.80 118.95 129.04 1ihj s ARG 70 Ca 0.73 -0.27 -0.12 0.00 -0.13 0.00 0.00 55.73 55.94 1ihj s ARG 70 Cb -0.27 -3.06 -0.03 0.00 -1.56 0.00 0.00 34.95 30.03 1ihj s ARG 70 CO 0.31 0.72 0.21 0.42 -0.81 0.00 0.00 175.30 176.15 1ihj s ILE 71 N -1.10 5.18 -0.07 4.11 1.01 0.25 -1.47 121.20 129.10 1ihj s ILE 71 Ca 0.19 -0.13 -0.03 0.00 0.00 0.00 0.00 60.65 60.68 1ihj s ILE 71 Cb -0.12 -3.59 -0.27 0.00 0.01 0.00 0.00 42.46 38.49 1ihj s ILE 71 CO 0.09 0.09 0.57 -0.07 0.00 0.00 0.00 174.94 175.61 1ihj h LEU 72 N 8.43 0.37 -7.41 2.97 3.38 -1.11 -3.40 115.31 118.55 1ihj h LEU 72 Ca -0.33 -0.70 -0.06 0.00 0.09 0.00 0.00 57.88 56.88 1ihj h LEU 72 Cb 1.17 -0.12 -0.14 0.00 0.09 0.00 0.00 40.66 41.65 1ihj h LEU 72 CO 0.61 1.61 -0.10 -0.94 0.09 0.00 0.00 178.44 179.70 1ihj s SER 73 N -6.90 -0.23 -0.13 -0.43 1.04 -1.23 -1.66 113.70 104.16 1ihj s SER 73 Ca -0.15 -0.21 -0.01 0.00 0.48 0.00 0.00 55.95 56.06 1ihj s SER 73 Cb 0.07 0.45 0.03 0.00 0.10 0.00 0.00 66.02 66.66 1ihj s SER 73 CO 0.81 -0.77 -0.05 -0.22 0.98 0.00 0.00 173.24 173.99 1ihj s LEU 74 N -2.48 1.26 -1.57 2.42 1.98 0.15 -1.69 118.68 118.76 1ihj s LEU 74 Ca -0.00 -0.43 -0.15 0.00 -2.89 0.00 0.00 54.13 50.66 1ihj s LEU 74 Cb 0.01 -0.81 0.10 0.00 0.66 0.00 0.00 46.19 46.15 1ihj s LEU 74 CO -0.08 -0.16 0.94 0.59 -1.89 0.00 0.00 176.35 175.76 1ihj n ASN 75 N 4.95 -4.47 0.00 3.68 3.02 0.29 -0.89 115.26 121.83 1ihj n ASN 75 Ca -0.11 -0.83 0.00 0.00 -0.03 0.00 0.00 54.58 53.61 1ihj n ASN 75 Cb 0.49 -3.65 0.00 0.00 -0.61 0.00 0.00 39.78 36.01 1ihj n ASN 75 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1ihj n GLY 76 N -1.63 2.39 3.68 7.41 0.00 -1.26 -5.02 105.19 110.76 1ihj n GLY 76 Ca 0.05 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.67 1ihj n GLY 76 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1ihj s LYS 77 N -0.34 4.28 0.02 1.61 2.20 -0.07 -5.02 119.74 122.42 1ihj s LYS 77 Ca 0.00 0.67 -0.30 0.00 -0.36 0.00 0.00 55.97 55.98 1ihj s LYS 77 Cb 0.00 -3.53 -0.07 0.00 -1.51 0.00 0.00 37.83 32.72 1ihj s LYS 77 CO 0.00 -0.13 1.56 0.34 -0.36 0.00 0.00 175.35 176.76 1ihj s ASP 78 N 1.04 6.71 -0.05 1.43 2.15 -1.26 -0.68 116.67 126.00 1ihj s ASP 78 Ca 0.31 2.30 0.08 0.00 0.43 0.00 0.00 52.55 55.66 1ihj s ASP 78 Cb -0.16 -2.56 0.13 0.00 -0.30 0.00 0.00 42.92 40.04 1ihj s ASP 78 CO 0.12 -0.83 1.08 1.33 -0.17 0.00 0.00 175.17 176.69 1ihj n VAL 79 N 4.85 1.37 -0.33 1.11 0.24 -0.66 -4.77 118.33 120.14 1ihj n VAL 79 Ca 0.15 -1.50 0.17 0.00 -2.04 0.00 0.00 64.34 61.12 1ihj n VAL 79 Cb 0.42 0.20 0.40 0.00 -1.47 0.00 0.00 33.84 33.40 1ihj n VAL 79 CO 0.00 0.00 0.00 0.03 -2.14 0.00 0.00 176.83 174.72 1ihj h ARG 80 N 0.12 0.58 -0.22 7.34 3.08 -1.79 -1.85 114.38 121.65 1ihj h ARG 80 Ca 0.00 -0.03 -0.03 0.00 0.07 0.00 0.00 59.98 59.99 1ihj h ARG 80 Cb 0.72 -0.13 -0.02 0.00 0.08 0.00 0.00 29.97 30.62 1ihj h ARG 80 CO 0.01 0.38 -0.02 0.09 -1.07 0.00 0.00 179.97 179.36 1ihj n ASN 81 N -4.70 3.30 -4.86 7.04 4.13 -1.26 -4.31 115.26 114.60 1ihj n ASN 81 Ca 0.23 -3.17 -0.31 0.00 1.68 0.00 0.00 54.58 53.01 1ihj n ASN 81 Cb 0.68 -0.54 -0.03 0.00 -1.54 0.00 0.00 39.78 38.36 1ihj n ASN 81 CO 0.00 0.00 0.00 -0.44 0.28 0.00 0.00 177.26 177.10 1ihj s SER 82 N -2.26 6.53 0.72 6.41 0.01 -0.70 -5.06 113.70 119.36 1ihj s SER 82 Ca 0.40 1.41 -0.11 0.00 1.31 0.00 0.00 55.95 58.96 1ihj s SER 82 Cb 0.34 -2.44 0.02 0.00 0.21 0.00 0.00 66.02 64.15 1ihj s SER 82 CO 0.06 -0.57 1.08 0.42 0.41 0.00 0.00 173.24 174.64 1ihj s THR 83 N -2.63 3.68 0.10 1.44 -4.23 -1.26 -4.88 115.64 107.85 1ihj s THR 83 Ca 0.56 0.55 -0.20 0.00 -1.18 0.00 0.00 61.69 61.42 1ihj s THR 83 Cb -0.10 -3.41 -0.08 0.00 1.34 0.00 0.00 72.50 70.25 1ihj s THR 83 CO 0.35 -0.71 1.66 -0.33 -0.54 0.00 0.00 174.62 175.04 1ihj h GLU 84 N -0.75 0.30 -0.87 3.99 3.07 -1.96 -2.82 114.58 115.55 1ihj h GLU 84 Ca -0.45 -0.05 0.06 0.00 -0.50 0.00 0.00 59.36 58.42 1ihj h GLU 84 Cb 1.24 -0.05 -0.05 0.00 -0.84 0.00 0.00 28.75 29.04 1ihj h GLU 84 CO 0.61 0.34 0.57 0.37 -1.40 0.00 0.00 179.01 179.49 1ihj h GLN 85 N 0.19 0.97 -0.90 2.33 5.75 -1.98 -1.29 115.11 120.18 1ihj h GLN 85 Ca 0.07 -0.06 0.01 0.00 -0.15 0.00 0.00 58.65 58.52 1ihj h GLN 85 Cb 0.14 -0.22 -0.04 0.00 1.07 0.00 0.00 27.48 28.43 1ihj h GLN 85 CO -0.01 0.64 0.59 0.00 -2.65 0.00 0.00 178.83 177.40 1ihj h ALA 86 N 1.52 1.14 -0.38 3.38 0.00 -1.88 0.32 119.26 123.36 1ihj h ALA 86 Ca 0.37 -0.07 -0.11 0.00 0.00 0.00 0.00 54.91 55.10 1ihj h ALA 86 Cb 0.17 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 1ihj h ALA 86 CO -0.13 0.55 -0.19 0.28 0.00 0.00 0.00 179.25 179.76 1ihj h VAL 87 N 1.22 1.28 -0.54 0.00 2.07 -1.06 -2.09 116.25 117.12 1ihj h VAL 87 Ca 0.33 -1.32 0.00 0.00 0.82 0.00 0.00 66.70 66.53 1ihj h VAL 87 Cb -0.13 1.33 -0.03 0.00 -1.52 0.00 0.00 31.29 30.95 1ihj h VAL 87 CO -0.07 0.44 0.34 0.40 0.02 0.00 0.00 177.57 178.70 1ihj h ILE 88 N 0.59 1.15 -0.42 4.57 1.08 -0.86 -0.43 117.51 123.19 1ihj h ILE 88 Ca 0.08 -0.31 0.03 0.00 -0.39 0.00 0.00 64.86 64.27 1ihj h ILE 88 Cb 0.74 0.38 -0.04 0.00 -3.07 0.00 0.00 36.82 34.84 1ihj h ILE 88 CO 0.06 0.15 0.21 0.44 -0.69 0.00 0.00 178.15 178.32 1ihj h ASP 89 N 0.74 0.31 -0.55 1.72 3.32 -0.82 0.35 116.42 121.48 1ihj h ASP 89 Ca 0.20 0.02 0.03 0.00 0.02 0.00 0.00 57.03 57.30 1ihj h ASP 89 Cb -0.05 -0.04 -0.04 0.00 0.22 0.00 0.00 39.33 39.43 1ihj h ASP 89 CO -0.04 0.22 0.33 -0.07 -1.72 0.00 0.00 179.24 177.96 1ihj h LEU 90 N 0.43 0.53 -0.61 1.55 3.38 -0.84 -1.40 115.31 118.33 1ihj h LEU 90 Ca 0.18 0.01 -0.03 0.00 0.09 0.00 0.00 57.88 58.13 1ihj h LEU 90 Cb 0.09 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 40.71 1ihj h LEU 90 CO -0.13 0.37 0.26 0.40 0.09 0.00 0.00 178.44 179.44 1ihj h ILE 91 N 0.65 1.22 0.00 1.22 2.04 -0.43 -2.32 117.51 119.89 1ihj h ILE 91 Ca 0.22 -0.67 0.00 0.00 1.00 0.00 0.00 64.86 65.41 1ihj h ILE 91 Cb 0.03 0.53 0.00 0.00 -0.74 0.00 0.00 36.82 36.64 1ihj h ILE 91 CO -0.10 0.27 0.00 0.11 0.00 0.00 0.00 178.15 178.42 1ihj h LYS 92 N 0.84 0.00 0.00 2.37 1.57 -0.58 -1.84 116.57 118.93 1ihj h LYS 92 Ca 0.21 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.99 1ihj h LYS 92 Cb 0.17 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.48 1ihj h LYS 92 CO -0.02 0.00 0.00 0.93 -0.57 0.00 0.00 179.45 179.79 1ihj h GLU 93 N 0.00 0.00 -6.99 3.15 5.08 -0.69 -3.45 114.58 111.68 1ihj h GLU 93 Ca 0.00 0.00 -0.50 0.00 -1.00 0.00 0.00 59.36 57.86 1ihj h GLU 93 Cb 0.48 0.00 0.05 0.00 0.50 0.00 0.00 28.75 29.78 1ihj h GLU 93 CO 0.00 0.00 0.47 0.00 -1.00 0.00 0.00 179.01 178.48 1ihj s ALA 94 N -3.19 3.01 -0.05 3.43 0.00 -0.69 -5.00 121.76 119.27 1ihj s ALA 94 Ca 0.08 0.89 -0.11 0.00 0.00 0.00 0.00 51.96 52.82 1ihj s ALA 94 Cb 0.11 -3.36 -0.06 0.00 0.00 0.00 0.00 23.12 19.81 1ihj s ALA 94 CO 0.56 -0.56 0.47 0.22 0.00 0.00 0.00 175.76 176.45 1ihj h ASP 95 N 2.17 -0.33 0.00 0.00 1.82 -1.87 -3.45 116.42 114.75 1ihj h ASP 95 Ca -0.49 0.01 0.00 0.00 -0.39 0.00 0.00 57.03 56.16 1ihj h ASP 95 Cb 1.24 0.09 0.00 0.00 0.68 0.00 0.00 39.33 41.34 1ihj h ASP 95 CO 0.61 0.08 0.00 2.22 -1.61 0.00 0.00 179.24 180.54 1ihj n PHE 96 N -4.80 0.00 -3.93 0.28 1.16 -1.26 -5.03 117.46 103.88 1ihj n PHE 96 Ca -0.05 0.00 -0.10 0.00 -1.87 0.00 0.00 57.45 55.43 1ihj n PHE 96 Cb 0.15 0.00 -0.10 0.00 -1.61 0.00 0.00 39.48 37.93 1ihj n PHE 96 CO 0.00 0.00 0.00 -1.59 -1.87 0.00 0.00 176.76 173.30 1ihj s LYS 97 N 0.00 0.48 -0.01 3.97 -2.85 -1.26 -0.42 119.74 119.66 1ihj s LYS 97 Ca 0.00 -0.61 0.02 0.00 -1.00 0.00 0.00 55.97 54.37 1ihj s LYS 97 Cb 0.00 0.19 0.00 0.00 -2.06 0.00 0.00 37.83 35.96 1ihj s LYS 97 CO 0.00 -0.11 -0.05 0.96 0.10 0.00 0.00 175.35 176.25 1ihj s ILE 98 N -1.94 0.42 -0.29 3.79 -4.36 -0.38 -4.90 121.20 113.54 1ihj s ILE 98 Ca -0.11 -0.19 -0.10 0.00 -0.26 0.00 0.00 60.65 59.99 1ihj s ILE 98 Cb -0.05 -0.37 -0.03 0.00 1.25 0.00 0.00 42.46 43.25 1ihj s ILE 98 CO -0.02 0.13 0.16 -1.61 0.24 0.00 0.00 174.94 173.85 1ihj s GLU 99 N 0.07 3.69 -0.14 0.37 2.02 -1.26 -1.09 118.70 122.35 1ihj s GLU 99 Ca -0.00 -0.49 -0.03 0.00 0.02 0.00 0.00 54.97 54.47 1ihj s GLU 99 Cb -0.04 -3.58 -0.03 0.00 0.10 0.00 0.00 34.13 30.58 1ihj s GLU 99 CO -0.00 -0.27 -0.04 -0.51 0.02 0.00 0.00 175.26 174.46 1ihj s LEU 100 N 1.69 3.24 -0.37 1.80 1.43 0.10 -0.55 118.68 126.02 1ihj s LEU 100 Ca 0.06 -0.10 -0.17 0.00 -1.03 0.00 0.00 54.13 52.89 1ihj s LEU 100 Cb -0.16 -1.77 0.00 0.00 0.03 0.00 0.00 46.19 44.29 1ihj s LEU 100 CO 0.08 0.21 0.45 -0.70 0.23 0.00 0.00 176.35 176.62 1ihj s GLU 101 N 0.12 3.45 -0.07 1.70 2.12 -0.68 -0.85 118.70 124.49 1ihj s GLU 101 Ca -0.01 -0.41 0.02 0.00 0.36 0.00 0.00 54.97 54.92 1ihj s GLU 101 Cb -0.14 -3.86 -0.03 0.00 0.26 0.00 0.00 34.13 30.37 1ihj s GLU 101 CO 0.03 -0.68 -0.10 0.42 -0.54 0.00 0.00 175.26 174.39 1ihj s ILE 102 N 2.24 3.46 -0.25 -3.70 -1.09 0.39 -0.50 121.20 121.74 1ihj s ILE 102 Ca 0.15 -0.57 -0.03 0.00 -2.23 0.00 0.00 60.65 57.97 1ihj s ILE 102 Cb -0.16 -2.40 0.02 0.00 -1.58 0.00 0.00 42.46 38.33 1ihj s ILE 102 CO 0.13 0.59 -0.04 -1.58 -1.23 0.00 0.00 174.94 172.81 1ihj s GLN 103 N -0.68 3.01 0.37 2.79 0.74 -0.54 -0.40 119.66 124.94 1ihj s GLN 103 Ca 0.10 -0.87 0.04 0.00 0.05 0.00 0.00 55.36 54.68 1ihj s GLN 103 Cb -0.11 -3.03 -0.05 0.00 1.10 0.00 0.00 33.01 30.92 1ihj s GLN 103 CO 0.01 -0.35 0.07 -0.08 -0.55 0.00 0.00 175.29 174.39 1ihj s THR 104 N 1.38 1.06 -0.11 -0.34 -1.32 0.16 -1.68 115.64 114.80 1ihj s THR 104 Ca 0.02 -2.00 -0.04 0.00 -1.21 0.00 0.00 61.69 58.46 1ihj s THR 104 Cb -0.16 -2.62 -0.04 0.00 -1.51 0.00 0.00 72.50 68.17 1ihj s THR 104 CO -0.04 0.00 0.06 0.72 -2.21 0.00 0.00 174.62 173.16 1ihj s PHE 105 N -3.20 3.35 0.00 9.09 -0.71 -1.26 -0.64 117.98 124.60 1ihj s PHE 105 Ca 0.30 0.32 0.00 0.00 -1.04 0.00 0.00 56.93 56.51 1ihj s PHE 105 Cb 0.06 -1.87 0.00 0.00 -1.21 0.00 0.00 43.02 40.00 1ihj s PHE 105 CO 0.14 0.56 0.00 -0.40 -1.34 0.00 0.00 175.22 174.18