#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fg2 s GLN 2 N 0.00 0.80 -0.16 9.51 -2.07 -1.26 -4.60 119.66 121.88 1fg2 s GLN 2 Ca 0.00 0.48 -0.06 0.00 -1.82 0.00 0.00 55.36 53.96 1fg2 s GLN 2 Cb 0.00 0.38 -0.04 0.00 -1.09 0.00 0.00 33.01 32.26 1fg2 s GLN 2 CO 0.00 -0.18 0.05 0.15 -1.32 0.00 0.00 175.29 173.99 1fg2 s LYS 3 N -0.43 3.75 0.19 9.60 1.02 -0.63 -4.95 119.74 128.29 1fg2 s LYS 3 Ca -0.06 -0.35 -0.30 0.00 0.02 0.00 0.00 55.97 55.29 1fg2 s LYS 3 Cb -0.03 -3.12 -0.08 0.00 -0.52 0.00 0.00 37.83 34.08 1fg2 s LYS 3 CO 0.04 0.39 1.02 -0.08 -0.92 0.00 0.00 175.35 175.80 1fg2 s THR 4 N 0.04 4.03 0.42 2.17 -1.32 -1.26 -2.85 115.64 116.86 1fg2 s THR 4 Ca 0.05 1.83 -0.25 0.00 -1.21 0.00 0.00 61.69 62.12 1fg2 s THR 4 Cb -0.12 -4.17 -0.08 0.00 -1.51 0.00 0.00 72.50 66.62 1fg2 s THR 4 CO 0.01 0.35 1.23 -2.16 -2.21 0.00 0.00 174.62 171.84 1fg2 s PRO 5 N -0.62 3.90 -0.19 7.08 0.04 -1.26 -4.61 135.00 139.34 1fg2 s PRO 5 Ca 0.46 1.96 -0.06 0.00 0.04 0.00 0.00 61.00 63.40 1fg2 s PRO 5 Cb -0.27 -2.62 -0.03 0.00 0.04 0.00 0.00 34.50 31.61 1fg2 s PRO 5 CO 0.34 -0.49 0.04 -0.65 0.04 0.00 0.00 177.00 176.28 1fg2 s GLN 6 N -2.40 3.80 0.08 4.56 -1.52 -0.45 -4.96 119.66 118.78 1fg2 s GLN 6 Ca 0.59 -0.43 0.07 0.00 -1.95 0.00 0.00 55.36 53.64 1fg2 s GLN 6 Cb -0.33 -3.16 -0.04 0.00 -0.22 0.00 0.00 33.01 29.26 1fg2 s GLN 6 CO 0.42 0.13 -0.13 0.42 -0.25 0.00 0.00 175.29 175.88 1fg2 s ILE 7 N 0.73 3.16 -0.04 1.08 1.09 -1.26 -1.50 121.20 124.46 1fg2 s ILE 7 Ca 0.02 -1.24 -0.01 0.00 -1.10 0.00 0.00 60.65 58.31 1fg2 s ILE 7 Cb -0.14 -2.43 0.03 0.00 -1.06 0.00 0.00 42.46 38.87 1fg2 s ILE 7 CO 0.02 0.19 0.08 -1.10 -0.10 0.00 0.00 174.94 174.04 1fg2 s GLN 8 N -1.93 0.01 -0.25 2.79 -0.21 -0.47 -4.97 119.66 114.63 1fg2 s GLN 8 Ca 0.19 0.30 0.01 0.00 0.02 0.00 0.00 55.36 55.88 1fg2 s GLN 8 Cb -0.11 -0.25 0.05 0.00 1.00 0.00 0.00 33.01 33.70 1fg2 s GLN 8 CO 0.10 -0.19 -0.11 0.08 -2.12 0.00 0.00 175.29 173.05 1fg2 s VAL 9 N 1.31 2.36 0.13 1.09 1.01 -1.26 -0.41 120.40 124.63 1fg2 s VAL 9 Ca -0.07 -1.39 -0.14 0.00 0.00 0.00 0.00 61.98 60.38 1fg2 s VAL 9 Cb -0.12 -2.29 0.02 0.00 0.00 0.00 0.00 36.38 33.99 1fg2 s VAL 9 CO -0.04 0.10 0.36 -0.72 0.00 0.00 0.00 175.10 174.79 1fg2 s TYR 10 N 1.19 -0.08 0.20 5.22 1.13 -0.55 -4.29 117.35 120.16 1fg2 s TYR 10 Ca -0.05 -0.27 -0.10 0.00 -1.41 0.00 0.00 57.07 55.24 1fg2 s TYR 10 Cb -0.18 0.18 -0.07 0.00 -1.10 0.00 0.00 41.96 40.79 1fg2 s TYR 10 CO -0.06 -0.69 0.53 -1.54 -2.51 0.00 0.00 175.55 171.28 1fg2 s SER 11 N -2.83 6.66 0.07 -0.18 1.04 -1.26 0.12 113.70 117.31 1fg2 s SER 11 Ca 0.05 0.92 -0.23 0.00 0.48 0.00 0.00 55.95 57.18 1fg2 s SER 11 Cb 0.02 -2.23 -0.14 0.00 0.10 0.00 0.00 66.02 63.78 1fg2 s SER 11 CO -0.10 -0.01 1.60 -0.09 0.98 0.00 0.00 173.24 175.62 1fg2 h ARG 12 N 2.86 0.11 -6.29 4.02 2.43 -1.20 -3.44 114.38 112.87 1fg2 h ARG 12 Ca -0.47 -0.02 -0.59 0.00 -0.81 0.00 0.00 59.98 58.09 1fg2 h ARG 12 Cb 1.18 -0.02 -0.10 0.00 -0.42 0.00 0.00 29.97 30.61 1fg2 h ARG 12 CO 0.68 0.23 -0.63 -1.01 -1.51 0.00 0.00 179.97 177.74 1fg2 s HIS 13 N -5.56 2.94 0.18 2.20 3.76 -1.26 -5.05 115.29 112.49 1fg2 s HIS 13 Ca -0.14 -0.10 -0.33 0.00 -0.15 0.00 0.00 55.06 54.34 1fg2 s HIS 13 Cb 0.06 -1.42 -0.14 0.00 1.11 0.00 0.00 32.58 32.19 1fg2 s HIS 13 CO 0.68 0.52 1.52 -0.35 -0.85 0.00 0.00 174.74 176.26 1fg2 n PRO 14 N -0.21 2.10 -1.77 8.40 -0.04 -1.26 -4.89 135.00 137.34 1fg2 n PRO 14 Ca -0.09 0.76 -0.39 0.00 -0.04 0.00 0.00 63.50 63.73 1fg2 n PRO 14 Cb 0.55 -2.49 0.03 0.00 -0.04 0.00 0.00 33.50 31.55 1fg2 n PRO 14 CO 0.00 0.00 0.00 -1.25 -0.04 0.00 0.00 175.50 174.21 1fg2 s PRO 15 N 0.50 3.36 -0.24 0.54 0.04 -1.26 -5.02 135.00 132.91 1fg2 s PRO 15 Ca 0.76 2.34 -0.04 0.00 0.04 0.00 0.00 61.00 64.09 1fg2 s PRO 15 Cb -0.67 -2.43 0.12 0.00 0.04 0.00 0.00 34.50 31.56 1fg2 s PRO 15 CO 0.42 -1.05 0.43 -2.00 0.04 0.00 0.00 177.00 174.83 1fg2 s GLU 16 N -2.72 0.37 0.08 4.56 2.12 -1.26 -5.12 118.70 116.74 1fg2 s GLU 16 Ca 0.67 0.82 -0.36 0.00 0.36 0.00 0.00 54.97 56.46 1fg2 s GLU 16 Cb -0.42 0.01 -0.16 0.00 0.26 0.00 0.00 34.13 33.82 1fg2 s GLU 16 CO 0.52 -0.47 1.44 0.09 -0.54 0.00 0.00 175.26 176.30 1fg2 n ASN 17 N 5.39 2.13 0.00 -1.70 3.02 -1.26 -1.55 115.26 121.29 1fg2 n ASN 17 Ca -0.06 1.10 0.00 0.00 -0.03 0.00 0.00 54.58 55.60 1fg2 n ASN 17 Cb 0.50 -1.26 0.00 0.00 -0.61 0.00 0.00 39.78 38.41 1fg2 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1fg2 n GLY 18 N 2.90 2.92 3.67 7.41 0.00 0.19 -4.98 105.19 117.30 1fg2 n GLY 18 Ca 0.19 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.79 1fg2 n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1fg2 s LYS 19 N -0.17 4.27 0.51 1.61 2.20 -0.59 -4.92 119.74 122.65 1fg2 s LYS 19 Ca 0.00 0.99 -0.21 0.00 -0.36 0.00 0.00 55.97 56.39 1fg2 s LYS 19 Cb 0.00 -3.59 -0.09 0.00 -1.51 0.00 0.00 37.83 32.65 1fg2 s LYS 19 CO 0.00 -0.36 0.83 -2.30 -0.36 0.00 0.00 175.35 173.17 1fg2 n PRO 20 N 5.35 0.94 -3.12 4.03 -0.02 -1.26 -4.34 135.00 136.59 1fg2 n PRO 20 Ca 0.04 0.35 -0.07 0.00 -2.02 0.00 0.00 63.50 61.80 1fg2 n PRO 20 Cb 0.49 -1.94 0.02 0.00 -0.02 0.00 0.00 33.50 32.04 1fg2 n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1fg2 n ASN 21 N 0.23 -1.63 -4.05 2.55 2.85 0.93 -4.98 115.26 111.16 1fg2 n ASN 21 Ca 0.11 -2.23 -0.24 0.00 -0.11 0.00 0.00 54.58 52.12 1fg2 n ASN 21 Cb 0.43 2.74 -0.16 0.00 1.24 0.00 0.00 39.78 44.04 1fg2 n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1fg2 s ILE 22 N -2.38 1.12 -0.17 -1.44 1.01 -1.26 -1.12 121.20 116.96 1fg2 s ILE 22 Ca 0.13 -0.52 -0.07 0.00 0.00 0.00 0.00 60.65 60.20 1fg2 s ILE 22 Cb -0.03 -1.00 -0.04 0.00 0.01 0.00 0.00 42.46 41.40 1fg2 s ILE 22 CO 0.10 0.34 0.05 -0.22 0.00 0.00 0.00 174.94 175.21 1fg2 s LEU 23 N 0.35 3.73 0.12 2.97 2.96 -0.75 -0.55 118.68 127.51 1fg2 s LEU 23 Ca -0.08 0.07 0.07 0.00 -0.22 0.00 0.00 54.13 53.96 1fg2 s LEU 23 Cb -0.12 -1.93 -0.04 0.00 0.50 0.00 0.00 46.19 44.59 1fg2 s LEU 23 CO 0.02 0.19 -0.06 0.20 -1.32 0.00 0.00 176.35 175.39 1fg2 s ASN 24 N 0.25 4.62 -0.30 3.68 0.01 0.32 -1.52 114.94 121.98 1fg2 s ASN 24 Ca 0.03 -0.35 -0.00 0.00 -0.71 0.00 0.00 52.86 51.83 1fg2 s ASN 24 Cb -0.13 -0.95 0.10 0.00 0.41 0.00 0.00 41.25 40.68 1fg2 s ASN 24 CO 0.01 0.15 0.08 0.00 -1.51 0.00 0.00 177.10 175.83 1fg2 s TYR 26 N 1.51 3.21 -0.24 0.00 5.04 0.45 -1.03 117.35 126.30 1fg2 s TYR 26 Ca 0.09 0.39 -0.01 0.00 -2.44 0.00 0.00 57.07 55.10 1fg2 s TYR 26 Cb -0.18 -2.84 0.03 0.00 0.35 0.00 0.00 41.96 39.33 1fg2 s TYR 26 CO -0.21 -0.42 -0.09 0.08 -1.34 0.00 0.00 175.55 173.57 1fg2 s VAL 27 N 2.36 2.67 0.38 3.14 1.01 -0.34 -1.36 120.40 128.26 1fg2 s VAL 27 Ca 0.20 -1.09 0.04 0.00 0.00 0.00 0.00 61.98 61.13 1fg2 s VAL 27 Cb -0.15 -2.35 -0.03 0.00 0.00 0.00 0.00 36.38 33.84 1fg2 s VAL 27 CO 0.12 0.22 0.12 0.42 0.00 0.00 0.00 175.10 175.97 1fg2 s THR 28 N 1.29 0.69 -1.62 3.92 -4.23 -0.56 -0.74 115.64 114.40 1fg2 s THR 28 Ca -0.00 -2.00 -0.02 0.00 -1.18 0.00 0.00 61.69 58.49 1fg2 s THR 28 Cb -0.17 -2.47 0.00 0.00 1.34 0.00 0.00 72.50 71.21 1fg2 s THR 28 CO -0.06 0.00 0.22 1.67 -0.54 0.00 0.00 174.62 175.91 1fg2 n GLN 29 N -0.82 -2.75 -4.23 3.99 -0.06 -1.00 -1.34 117.38 111.18 1fg2 n GLN 29 Ca -0.04 0.93 -0.24 0.00 -2.00 0.00 0.00 57.00 55.65 1fg2 n GLN 29 Cb 0.65 -5.59 -0.07 0.00 -4.06 0.00 0.00 30.24 21.17 1fg2 n GLN 29 CO 0.00 0.00 0.00 -0.59 -0.20 0.00 0.00 177.06 176.27 1fg2 s PHE 30 N -3.05 2.63 -0.29 3.69 -0.12 -1.06 -4.29 117.98 115.48 1fg2 s PHE 30 Ca 0.11 -0.40 -0.21 0.00 -0.05 0.00 0.00 56.93 56.38 1fg2 s PHE 30 Cb -0.05 -1.53 0.14 0.00 -0.63 0.00 0.00 43.02 40.96 1fg2 s PHE 30 CO 0.13 0.43 1.07 -1.58 -0.05 0.00 0.00 175.22 175.22 1fg2 s HIS 31 N -2.46 -0.45 1.01 3.49 2.46 -1.13 -0.64 115.29 117.57 1fg2 s HIS 31 Ca 0.36 0.98 -0.12 0.00 0.47 0.00 0.00 55.06 56.75 1fg2 s HIS 31 Cb -0.02 0.35 0.20 0.00 -0.13 0.00 0.00 32.58 32.98 1fg2 s HIS 31 CO 0.21 -0.22 1.08 -2.14 -2.47 0.00 0.00 174.74 171.20 1fg2 s PRO 32 N 0.70 0.32 0.62 2.88 0.02 -1.26 -1.61 135.00 136.67 1fg2 s PRO 32 Ca -0.02 0.76 0.38 0.00 0.02 0.00 0.00 61.00 62.15 1fg2 s PRO 32 Cb -0.04 -1.70 2.05 0.00 0.02 0.00 0.00 34.50 34.83 1fg2 s PRO 32 CO -0.11 -2.87 2.26 -1.00 -0.33 0.00 0.00 177.00 174.95 1fg2 h PRO 33 N -2.00 0.00 -6.37 5.54 0.13 -1.99 -3.43 132.00 123.88 1fg2 h PRO 33 Ca -0.54 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.05 1fg2 h PRO 33 Cb 1.31 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.46 1fg2 h PRO 33 CO 0.54 0.02 1.15 -1.58 -0.23 0.00 0.00 178.00 177.89 1fg2 s HIS 34 N -4.17 1.73 -0.17 1.56 2.46 -1.26 -4.96 115.29 110.48 1fg2 s HIS 34 Ca -0.04 -0.13 -0.17 0.00 0.47 0.00 0.00 55.06 55.19 1fg2 s HIS 34 Cb 0.13 -4.12 0.05 0.00 -0.13 0.00 0.00 32.58 28.51 1fg2 s HIS 34 CO 0.48 -4.81 0.49 -1.50 -2.47 0.00 0.00 174.74 166.92 1fg2 s ILE 35 N 3.86 0.00 -0.28 0.89 2.07 -1.26 -4.52 121.20 121.97 1fg2 s ILE 35 Ca 0.82 -0.03 -0.09 0.00 -1.41 0.00 0.00 60.65 59.94 1fg2 s ILE 35 Cb -0.40 -0.69 -0.03 0.00 0.13 0.00 0.00 42.46 41.47 1fg2 s ILE 35 CO 0.37 -0.02 0.13 -1.61 -1.91 0.00 0.00 174.94 171.90 1fg2 s GLU 36 N 0.11 3.61 -0.15 3.50 2.02 -0.39 -4.99 118.70 122.41 1fg2 s GLU 36 Ca -0.01 -0.53 0.01 0.00 0.02 0.00 0.00 54.97 54.46 1fg2 s GLU 36 Cb -0.03 -3.48 -0.00 0.00 0.10 0.00 0.00 34.13 30.71 1fg2 s GLU 36 CO 0.01 -0.27 -0.17 0.42 0.02 0.00 0.00 175.26 175.27 1fg2 s ILE 37 N 1.65 2.52 -0.02 -1.63 1.01 -1.26 -0.87 121.20 122.60 1fg2 s ILE 37 Ca 0.06 -0.82 0.05 0.00 0.00 0.00 0.00 60.65 59.93 1fg2 s ILE 37 Cb -0.16 -2.05 -0.01 0.00 0.01 0.00 0.00 42.46 40.25 1fg2 s ILE 37 CO 0.06 0.53 -0.17 -1.58 0.00 0.00 0.00 174.94 173.78 1fg2 s GLN 38 N 0.74 1.46 -0.09 2.79 0.74 0.19 -4.98 119.66 120.51 1fg2 s GLN 38 Ca -0.07 -0.60 0.00 0.00 0.05 0.00 0.00 55.36 54.75 1fg2 s GLN 38 Cb -0.16 -1.37 -0.03 0.00 1.10 0.00 0.00 33.01 32.56 1fg2 s GLN 38 CO 0.01 0.33 -0.09 -1.64 -0.55 0.00 0.00 175.29 173.35 1fg2 s MET 39 N -0.28 2.95 -0.01 1.67 -1.94 -1.26 0.11 119.30 120.53 1fg2 s MET 39 Ca 0.04 -0.59 0.06 0.00 -1.71 0.00 0.00 55.69 53.49 1fg2 s MET 39 Cb -0.08 -2.61 -0.01 0.00 2.01 0.00 0.00 34.83 34.14 1fg2 s MET 39 CO 0.00 0.53 -0.19 -0.51 -0.01 0.00 0.00 175.02 174.84 1fg2 s LEU 40 N -0.44 2.04 -0.22 -0.03 1.43 0.33 -0.84 118.68 120.96 1fg2 s LEU 40 Ca 0.06 -0.35 -0.00 0.00 -1.03 0.00 0.00 54.13 52.82 1fg2 s LEU 40 Cb -0.12 -0.95 0.03 0.00 0.03 0.00 0.00 46.19 45.18 1fg2 s LEU 40 CO 0.02 0.22 -0.12 -0.75 0.23 0.00 0.00 176.35 175.95 1fg2 s LYS 41 N -0.48 2.83 -1.61 1.70 2.20 -0.21 -0.89 119.74 123.27 1fg2 s LYS 41 Ca 0.07 -0.96 -0.13 0.00 -0.36 0.00 0.00 55.97 54.59 1fg2 s LYS 41 Cb -0.07 -2.81 0.11 0.00 -1.51 0.00 0.00 37.83 33.54 1fg2 s LYS 41 CO -0.01 -0.34 0.71 0.09 -0.36 0.00 0.00 175.35 175.45 1fg2 n ASN 42 N 4.62 -2.71 0.00 1.43 3.02 0.20 -1.70 115.26 120.11 1fg2 n ASN 42 Ca -0.18 -0.99 0.00 0.00 -0.03 0.00 0.00 54.58 53.38 1fg2 n ASN 42 Cb 0.48 -2.95 0.00 0.00 -0.61 0.00 0.00 39.78 36.70 1fg2 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1fg2 n GLY 43 N -1.59 3.16 3.91 7.41 0.00 -1.26 -5.04 105.19 111.78 1fg2 n GLY 43 Ca -0.03 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.68 1fg2 n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1fg2 s LYS 44 N -0.44 3.42 0.17 1.61 2.20 -0.69 -5.01 119.74 120.99 1fg2 s LYS 44 Ca 0.00 -0.42 -0.32 0.00 -0.36 0.00 0.00 55.97 54.87 1fg2 s LYS 44 Cb 0.00 -3.04 -0.10 0.00 -1.51 0.00 0.00 37.83 33.18 1fg2 s LYS 44 CO 0.00 0.62 1.61 0.21 -0.36 0.00 0.00 175.35 177.44 1fg2 s LYS 45 N -2.37 4.19 -0.09 4.03 2.20 -1.26 -1.05 119.74 125.40 1fg2 s LYS 45 Ca 0.33 2.42 -0.30 0.00 -0.36 0.00 0.00 55.97 58.06 1fg2 s LYS 45 Cb -0.13 -3.17 -0.02 0.00 -1.51 0.00 0.00 37.83 33.00 1fg2 s LYS 45 CO 0.26 -0.65 1.09 0.42 -0.36 0.00 0.00 175.35 176.10 1fg2 s ILE 46 N 1.27 4.56 0.00 5.43 1.01 -0.02 -4.86 121.20 128.60 1fg2 s ILE 46 Ca 0.72 1.85 0.00 0.00 0.00 0.00 0.00 60.65 63.22 1fg2 s ILE 46 Cb -0.45 -4.19 0.00 0.00 0.01 0.00 0.00 42.46 37.83 1fg2 s ILE 46 CO 0.32 -0.00 0.32 -0.81 0.00 0.00 0.00 174.94 174.76 1fg2 n PRO 47 N 5.11 0.00 -2.63 2.79 -0.04 -1.26 -4.48 135.00 134.49 1fg2 n PRO 47 Ca 0.10 0.18 -0.43 0.00 -0.04 0.00 0.00 63.50 63.31 1fg2 n PRO 47 Cb 0.48 -0.82 -0.02 0.00 -0.04 0.00 0.00 33.50 33.09 1fg2 n PRO 47 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 1fg2 s LYS 48 N -0.64 3.73 -0.11 0.54 2.47 -1.26 -5.00 119.74 119.47 1fg2 s LYS 48 Ca 0.00 0.56 0.00 0.00 -1.56 0.00 0.00 55.97 54.97 1fg2 s LYS 48 Cb 0.00 -3.90 0.02 0.00 -1.46 0.00 0.00 37.83 32.50 1fg2 s LYS 48 CO 0.00 -1.33 -0.08 0.08 0.16 0.00 0.00 175.35 174.18 1fg2 s VAL 49 N 4.33 1.04 0.19 4.02 1.01 -1.26 -4.68 120.40 125.04 1fg2 s VAL 49 Ca 0.47 -0.32 -0.30 0.00 0.00 0.00 0.00 61.98 61.83 1fg2 s VAL 49 Cb -0.08 -1.04 -0.08 0.00 0.00 0.00 0.00 36.38 35.18 1fg2 s VAL 49 CO 0.30 0.37 1.11 -1.61 0.00 0.00 0.00 175.10 175.26 1fg2 s GLU 50 N 1.53 4.59 -0.11 2.72 0.41 -0.14 -4.91 118.70 122.79 1fg2 s GLU 50 Ca 0.02 1.74 0.01 0.00 -0.41 0.00 0.00 54.97 56.32 1fg2 s GLU 50 Cb -0.13 -3.27 0.02 0.00 -1.78 0.00 0.00 34.13 28.97 1fg2 s GLU 50 CO -0.06 0.07 -0.11 1.41 -0.49 0.00 0.00 175.26 176.08 1fg2 s MET 51 N -0.44 1.83 0.91 1.61 1.75 -1.26 -1.43 119.30 122.27 1fg2 s MET 51 Ca 0.49 -0.40 -0.12 0.00 -1.25 0.00 0.00 55.69 54.41 1fg2 s MET 51 Cb -0.30 -1.70 0.14 0.00 2.84 0.00 0.00 34.83 35.81 1fg2 s MET 51 CO 0.35 -0.16 1.10 -1.54 -0.65 0.00 0.00 175.02 174.13 1fg2 s SER 52 N 1.30 3.43 0.41 1.11 1.04 -0.70 -5.02 113.70 115.26 1fg2 s SER 52 Ca -0.02 1.27 -0.12 0.00 0.48 0.00 0.00 55.95 57.56 1fg2 s SER 52 Cb -0.14 -1.94 -0.07 0.00 0.10 0.00 0.00 66.02 63.97 1fg2 s SER 52 CO -0.05 -2.64 0.80 -1.81 0.98 0.00 0.00 173.24 170.52 1fg2 s ASP 53 N -3.64 6.58 0.17 7.02 1.01 -1.26 -4.77 116.67 121.78 1fg2 s ASP 53 Ca 0.63 1.22 -0.33 0.00 0.71 0.00 0.00 52.55 54.78 1fg2 s ASP 53 Cb -0.17 -2.36 -0.15 0.00 1.01 0.00 0.00 42.92 41.25 1fg2 s ASP 53 CO 0.56 -0.39 1.32 1.15 0.21 0.00 0.00 175.17 178.01 1fg2 n MET 54 N -1.18 1.49 -3.70 8.23 0.00 -1.26 -4.92 117.12 115.78 1fg2 n MET 54 Ca 0.03 0.53 -0.12 0.00 0.00 0.00 0.00 57.70 58.14 1fg2 n MET 54 Cb 0.54 -2.14 -0.07 0.00 0.00 0.00 0.00 33.22 31.55 1fg2 n MET 54 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 175.97 174.85 1fg2 s SER 55 N 0.30 -0.23 0.09 3.17 0.01 -1.25 -5.07 113.70 110.72 1fg2 s SER 55 Ca 0.75 -0.04 0.03 0.00 1.31 0.00 0.00 55.95 58.00 1fg2 s SER 55 Cb -0.81 0.39 -0.04 0.00 0.21 0.00 0.00 66.02 65.78 1fg2 s SER 55 CO 0.48 -0.63 -0.09 0.72 0.41 0.00 0.00 173.24 174.14 1fg2 s PHE 56 N -2.36 0.97 0.56 2.43 -0.12 -1.26 -1.91 117.98 116.27 1fg2 s PHE 56 Ca -0.06 -0.70 -0.01 0.00 -0.05 0.00 0.00 56.93 56.10 1fg2 s PHE 56 Cb -0.01 -0.54 0.02 0.00 -0.63 0.00 0.00 43.02 41.86 1fg2 s PHE 56 CO -0.02 -0.05 0.81 -1.12 -0.05 0.00 0.00 175.22 174.79 1fg2 s SER 57 N -2.49 5.39 0.00 1.98 0.01 0.38 -4.92 113.70 114.05 1fg2 s SER 57 Ca 0.05 0.24 0.00 0.00 1.31 0.00 0.00 55.95 57.56 1fg2 s SER 57 Cb -0.02 -1.20 0.00 0.00 0.21 0.00 0.00 66.02 65.02 1fg2 s SER 57 CO -0.01 -1.09 0.85 2.29 0.41 0.00 0.00 173.24 175.69 1fg2 n LYS 58 N -2.40 0.00 -0.30 12.44 2.85 -1.26 0.38 118.16 129.87 1fg2 n LYS 58 Ca 0.06 0.35 0.09 0.00 -1.05 0.00 0.00 58.31 57.77 1fg2 n LYS 58 Cb 0.59 -1.63 0.26 0.00 -0.65 0.00 0.00 35.03 33.60 1fg2 n LYS 58 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 177.40 176.95 1fg2 n ASP 59 N -1.35 3.57 0.00 -5.58 5.75 -1.26 -4.96 116.55 112.72 1fg2 n ASP 59 Ca 0.00 -2.01 0.00 0.00 -0.01 0.00 0.00 54.79 52.77 1fg2 n ASP 59 Cb 0.13 -0.39 0.00 0.00 -1.03 0.00 0.00 41.12 39.83 1fg2 n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1fg2 n TRP 60 N 1.20 0.00 -2.09 2.11 5.03 0.16 -5.03 117.44 118.82 1fg2 n TRP 60 Ca 0.20 0.00 -0.34 0.00 3.03 0.00 0.00 57.50 60.39 1fg2 n TRP 60 Cb 0.55 0.00 0.01 0.00 -1.03 0.00 0.00 31.31 30.84 1fg2 n TRP 60 CO 0.00 0.00 0.00 -1.54 -0.03 0.00 0.00 177.69 176.12 1fg2 s SER 61 N -1.98 5.63 0.29 -0.99 1.04 -1.26 -4.65 113.70 111.79 1fg2 s SER 61 Ca 0.00 2.00 0.03 0.00 0.48 0.00 0.00 55.95 58.46 1fg2 s SER 61 Cb 0.00 -2.56 -0.03 0.00 0.10 0.00 0.00 66.02 63.53 1fg2 s SER 61 CO 0.00 -1.28 0.45 -0.36 0.98 0.00 0.00 173.24 173.04 1fg2 s PHE 62 N -2.15 3.46 0.03 5.02 0.40 0.19 -0.47 117.98 124.47 1fg2 s PHE 62 Ca 0.68 0.15 -0.13 0.00 -0.60 0.00 0.00 56.93 57.03 1fg2 s PHE 62 Cb -0.20 -1.74 0.02 0.00 0.51 0.00 0.00 43.02 41.61 1fg2 s PHE 62 CO 0.33 0.27 0.27 1.52 0.70 0.00 0.00 175.22 178.31 1fg2 s TYR 63 N -2.15 -0.07 -0.07 0.36 1.13 -0.80 -2.36 117.35 113.39 1fg2 s TYR 63 Ca 0.37 -0.06 -0.07 0.00 -1.41 0.00 0.00 57.07 55.91 1fg2 s TYR 63 Cb -0.09 0.06 0.02 0.00 -1.10 0.00 0.00 41.96 40.84 1fg2 s TYR 63 CO 0.32 -0.46 0.19 0.42 -2.51 0.00 0.00 175.55 173.51 1fg2 s ILE 64 N -2.35 0.01 -0.18 -3.49 -1.09 0.08 -3.89 121.20 110.29 1fg2 s ILE 64 Ca -0.06 -0.06 -0.03 0.00 -2.23 0.00 0.00 60.65 58.27 1fg2 s ILE 64 Cb -0.02 -0.29 -0.02 0.00 -1.58 0.00 0.00 42.46 40.55 1fg2 s ILE 64 CO -0.02 -0.03 -0.06 -0.22 -1.23 0.00 0.00 174.94 173.37 1fg2 s LEU 65 N -0.03 2.96 -0.01 2.97 2.96 -1.26 -1.20 118.68 125.07 1fg2 s LEU 65 Ca -0.01 -0.30 0.06 0.00 -0.22 0.00 0.00 54.13 53.66 1fg2 s LEU 65 Cb -0.02 -1.72 -0.03 0.00 0.50 0.00 0.00 46.19 44.92 1fg2 s LEU 65 CO 0.00 0.08 -0.18 0.00 -1.32 0.00 0.00 176.35 174.94 1fg2 s ALA 66 N 0.89 2.55 0.22 5.97 0.00 -0.19 -1.73 121.76 129.46 1fg2 s ALA 66 Ca -0.01 -1.08 -0.10 0.00 0.00 0.00 0.00 51.96 50.76 1fg2 s ALA 66 Cb -0.15 -0.81 -0.01 0.00 0.00 0.00 0.00 23.12 22.15 1fg2 s ALA 66 CO 0.01 0.56 0.39 -3.38 0.00 0.00 0.00 175.76 173.34 1fg2 s HIS 67 N -0.78 0.47 -0.03 0.00 -3.43 -0.52 0.55 115.29 111.56 1fg2 s HIS 67 Ca 0.12 -0.81 -0.29 0.00 -0.80 0.00 0.00 55.06 53.29 1fg2 s HIS 67 Cb -0.10 0.04 0.09 0.00 -1.43 0.00 0.00 32.58 31.17 1fg2 s HIS 67 CO 0.02 -0.88 0.76 -0.08 -2.00 0.00 0.00 174.74 172.56 1fg2 s THR 68 N -4.02 0.00 0.30 -5.38 -1.32 -0.58 -0.96 115.64 103.68 1fg2 s THR 68 Ca 0.23 0.00 -0.29 0.00 -1.21 0.00 0.00 61.69 60.42 1fg2 s THR 68 Cb 0.01 -1.00 -0.10 0.00 -1.51 0.00 0.00 72.50 69.90 1fg2 s THR 68 CO 0.07 0.00 1.38 -1.61 -2.21 0.00 0.00 174.62 172.25 1fg2 s GLU 69 N -1.91 4.29 -0.14 7.08 0.41 -1.26 -1.81 118.70 125.37 1fg2 s GLU 69 Ca -0.05 2.29 -0.29 0.00 -0.41 0.00 0.00 54.97 56.51 1fg2 s GLU 69 Cb -0.00 -3.07 0.10 0.00 -1.78 0.00 0.00 34.13 29.37 1fg2 s GLU 69 CO 0.01 -0.32 0.83 -0.59 -0.49 0.00 0.00 175.26 174.71 1fg2 s PHE 70 N -0.70 -0.55 -0.28 1.61 -0.71 -0.28 -4.88 117.98 112.20 1fg2 s PHE 70 Ca 0.53 1.04 0.03 0.00 -1.04 0.00 0.00 56.93 57.49 1fg2 s PHE 70 Cb -0.41 0.40 0.07 0.00 -1.21 0.00 0.00 43.02 41.87 1fg2 s PHE 70 CO 0.50 -0.45 -0.06 0.99 -1.34 0.00 0.00 175.22 174.87 1fg2 s THR 71 N -0.85 2.03 0.34 -4.49 2.01 -1.26 -0.05 115.64 113.37 1fg2 s THR 71 Ca -0.05 -1.72 -0.28 0.00 0.31 0.00 0.00 61.69 59.95 1fg2 s THR 71 Cb -0.01 -2.26 -0.10 0.00 0.01 0.00 0.00 72.50 70.13 1fg2 s THR 71 CO 0.04 -0.20 1.32 -2.16 -0.69 0.00 0.00 174.62 172.94 1fg2 s PRO 72 N 1.13 4.31 0.29 4.92 0.04 -1.26 -4.74 135.00 139.68 1fg2 s PRO 72 Ca -0.03 2.24 0.09 0.00 0.04 0.00 0.00 61.00 63.34 1fg2 s PRO 72 Cb -0.19 -3.04 -0.06 0.00 0.04 0.00 0.00 34.50 31.25 1fg2 s PRO 72 CO -0.07 -0.24 -0.12 0.95 0.04 0.00 0.00 177.00 177.57 1fg2 s THR 73 N -1.15 2.05 0.23 1.26 -4.23 -1.26 0.55 115.64 113.08 1fg2 s THR 73 Ca 0.50 -2.23 0.28 0.00 -1.18 0.00 0.00 61.69 59.06 1fg2 s THR 73 Cb -0.40 -2.41 0.30 0.00 1.34 0.00 0.00 72.50 71.33 1fg2 s THR 73 CO 0.54 -0.34 1.96 1.05 -0.54 0.00 0.00 174.62 177.28 1fg2 h GLU 74 N 2.24 0.00 0.01 3.99 9.09 -1.97 -3.34 114.58 124.61 1fg2 h GLU 74 Ca -0.40 0.00 -0.26 0.00 0.05 0.00 0.00 59.36 58.74 1fg2 h GLU 74 Cb 1.24 0.00 -0.04 0.00 -1.65 0.00 0.00 28.75 28.31 1fg2 h GLU 74 CO 0.66 0.13 -1.43 2.41 0.05 0.00 0.00 179.01 180.82 1fg2 n THR 75 N -3.36 1.56 -1.64 -1.06 -1.04 -1.26 -4.96 114.28 102.52 1fg2 n THR 75 Ca -0.00 -0.11 -0.44 0.00 -2.04 0.00 0.00 64.05 61.45 1fg2 n THR 75 Cb 0.33 -2.00 -0.01 0.00 -1.82 0.00 0.00 70.33 66.83 1fg2 n THR 75 CO 0.00 0.00 0.00 0.47 -0.64 0.00 0.00 175.07 174.90 1fg2 n ASP 76 N -4.33 2.00 -4.30 8.00 8.00 -1.25 -5.00 116.55 119.67 1fg2 n ASP 76 Ca -0.34 1.19 -0.32 0.00 0.71 0.00 0.00 54.79 56.03 1fg2 n ASP 76 Cb 0.73 -1.38 -0.16 0.00 -0.02 0.00 0.00 41.12 40.30 1fg2 n ASP 76 CO 0.00 0.00 0.00 0.42 -0.39 0.00 0.00 177.20 177.23 1fg2 s THR 77 N -0.96 2.36 0.22 -3.53 -4.23 -1.26 -4.78 115.64 103.47 1fg2 s THR 77 Ca 0.59 -0.94 0.08 0.00 -1.18 0.00 0.00 61.69 60.24 1fg2 s THR 77 Cb -0.65 -1.90 -0.04 0.00 1.34 0.00 0.00 72.50 71.25 1fg2 s THR 77 CO 0.60 0.56 0.02 -0.31 -0.54 0.00 0.00 174.62 174.95 1fg2 s TYR 78 N -0.05 2.80 0.15 3.99 1.51 -1.26 -0.63 117.35 123.85 1fg2 s TYR 78 Ca -0.06 -0.18 -0.23 0.00 -1.01 0.00 0.00 57.07 55.59 1fg2 s TYR 78 Cb -0.15 -1.29 0.07 0.00 -0.11 0.00 0.00 41.96 40.48 1fg2 s TYR 78 CO 0.05 0.56 0.61 0.00 -1.11 0.00 0.00 175.55 175.66 1fg2 s ALA 79 N -2.04 -1.61 -0.10 3.71 0.00 -0.07 -0.78 121.76 120.86 1fg2 s ALA 79 Ca 0.30 0.54 0.04 0.00 0.00 0.00 0.00 51.96 52.83 1fg2 s ALA 79 Cb -0.08 0.84 -0.00 0.00 0.00 0.00 0.00 23.12 23.88 1fg2 s ALA 79 CO 0.20 -0.75 -0.23 0.00 0.00 0.00 0.00 175.76 174.97 1fg2 s ARG 81 N 0.34 3.22 -0.08 0.00 3.52 0.29 -1.24 118.95 124.99 1fg2 s ARG 81 Ca -0.19 -0.72 0.01 0.00 -0.13 0.00 0.00 55.73 54.71 1fg2 s ARG 81 Cb -0.18 -2.79 -0.03 0.00 -1.56 0.00 0.00 34.95 30.39 1fg2 s ARG 81 CO 0.09 -0.17 -0.10 0.08 -0.81 0.00 0.00 175.30 174.40 1fg2 s VAL 82 N 1.30 3.44 -0.14 7.11 1.01 0.78 -0.64 120.40 133.26 1fg2 s VAL 82 Ca 0.04 -0.57 0.02 0.00 0.00 0.00 0.00 61.98 61.47 1fg2 s VAL 82 Cb -0.14 -2.41 0.02 0.00 0.00 0.00 0.00 36.38 33.85 1fg2 s VAL 82 CO -0.06 0.58 -0.18 -0.75 0.00 0.00 0.00 175.10 174.68 1fg2 s LYS 83 N -0.50 2.68 0.01 2.72 2.20 -0.04 -1.03 119.74 125.77 1fg2 s LYS 83 Ca 0.07 -0.72 -0.01 0.00 -0.36 0.00 0.00 55.97 54.95 1fg2 s LYS 83 Cb -0.12 -2.26 -0.01 0.00 -1.51 0.00 0.00 37.83 33.93 1fg2 s LYS 83 CO 0.02 -0.10 0.00 -1.58 -0.36 0.00 0.00 175.35 173.33 1fg2 s HIS 84 N 1.06 0.14 0.63 4.03 2.46 -1.26 -1.26 115.29 121.08 1fg2 s HIS 84 Ca -0.03 -0.28 0.27 0.00 0.47 0.00 0.00 55.06 55.49 1fg2 s HIS 84 Cb -0.14 -0.11 1.43 0.00 -0.13 0.00 0.00 32.58 33.63 1fg2 s HIS 84 CO -0.05 -0.13 1.83 -0.44 -2.47 0.00 0.00 174.74 173.47 1fg2 h ASP 85 N 5.14 0.00 0.63 9.88 3.32 -1.93 0.16 116.42 133.63 1fg2 h ASP 85 Ca -0.29 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.76 1fg2 h ASP 85 Cb 1.21 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.76 1fg2 h ASP 85 CO 0.44 0.00 -0.06 -1.54 -1.72 0.00 0.00 179.24 176.36 1fg2 n SER 86 N -3.28 0.14 -4.20 6.45 3.41 -1.26 -4.78 113.62 110.09 1fg2 n SER 86 Ca 0.04 -0.07 -0.31 0.00 -0.26 0.00 0.00 58.87 58.27 1fg2 n SER 86 Cb 0.60 -0.26 -0.17 0.00 -0.26 0.00 0.00 64.21 64.12 1fg2 n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1fg2 s MET 87 N -2.70 2.87 0.19 4.33 -1.94 0.57 -4.89 119.30 117.74 1fg2 s MET 87 Ca 0.23 -0.83 -0.12 0.00 -1.71 0.00 0.00 55.69 53.26 1fg2 s MET 87 Cb 0.20 -2.19 0.12 0.00 2.01 0.00 0.00 34.83 34.96 1fg2 s MET 87 CO 0.50 0.18 1.86 0.00 -0.01 0.00 0.00 175.02 177.54 1fg2 h ALA 88 N 6.70 0.81 -2.04 3.03 0.00 -1.86 -3.43 119.26 122.46 1fg2 h ALA 88 Ca -0.21 -0.04 -0.61 0.00 0.00 0.00 0.00 54.91 54.05 1fg2 h ALA 88 Cb 1.23 -0.25 -0.14 0.00 0.00 0.00 0.00 17.79 18.64 1fg2 h ALA 88 CO 0.47 0.22 -0.71 -1.21 0.00 0.00 0.00 179.25 178.02 1fg2 s GLU 89 N -6.14 1.78 0.21 0.00 0.41 -1.26 -5.08 118.70 108.62 1fg2 s GLU 89 Ca -0.13 -1.86 -0.30 0.00 -0.41 0.00 0.00 54.97 52.27 1fg2 s GLU 89 Cb 0.14 -1.74 -0.08 0.00 -1.78 0.00 0.00 34.13 30.66 1fg2 s GLU 89 CO 0.76 0.22 1.02 -2.14 -0.49 0.00 0.00 175.26 174.62 1fg2 s PRO 90 N -3.58 4.72 0.06 0.39 0.02 -1.26 -4.82 135.00 130.53 1fg2 s PRO 90 Ca 0.32 1.61 -0.13 0.00 0.02 0.00 0.00 61.00 62.81 1fg2 s PRO 90 Cb -0.01 -3.28 -0.06 0.00 0.02 0.00 0.00 34.50 31.18 1fg2 s PRO 90 CO 0.16 0.29 0.44 0.21 -0.33 0.00 0.00 177.00 177.78 1fg2 s LYS 91 N -0.84 3.89 -0.12 5.54 2.20 -0.19 -4.86 119.74 125.35 1fg2 s LYS 91 Ca 0.45 0.36 0.02 0.00 -0.36 0.00 0.00 55.97 56.44 1fg2 s LYS 91 Cb -0.28 -3.08 0.01 0.00 -1.51 0.00 0.00 37.83 32.97 1fg2 s LYS 91 CO 0.34 0.60 -0.18 0.99 -0.36 0.00 0.00 175.35 176.74 1fg2 s THR 92 N -1.27 1.71 -0.07 3.43 2.01 -1.26 -0.16 115.64 120.03 1fg2 s THR 92 Ca 0.30 -0.77 0.05 0.00 0.31 0.00 0.00 61.69 61.57 1fg2 s THR 92 Cb -0.16 -1.54 -0.00 0.00 0.01 0.00 0.00 72.50 70.81 1fg2 s THR 92 CO 0.16 0.48 -0.22 0.54 -0.69 0.00 0.00 174.62 174.90 1fg2 s VAL 93 N 0.88 1.87 0.36 3.82 0.11 -0.38 -4.97 120.40 122.09 1fg2 s VAL 93 Ca -0.08 -0.94 -0.11 0.00 -2.93 0.00 0.00 61.98 57.92 1fg2 s VAL 93 Cb -0.15 -1.60 -0.07 0.00 -1.53 0.00 0.00 36.38 33.02 1fg2 s VAL 93 CO -0.01 0.52 0.73 -0.31 -3.33 0.00 0.00 175.10 172.70 1fg2 s TYR 94 N 0.12 3.44 0.11 1.54 1.51 -1.26 -1.39 117.35 121.42 1fg2 s TYR 94 Ca -0.10 1.05 -0.30 0.00 -1.01 0.00 0.00 57.07 56.71 1fg2 s TYR 94 Cb -0.15 -2.43 -0.06 0.00 -0.11 0.00 0.00 41.96 39.21 1fg2 s TYR 94 CO 0.05 0.00 1.04 -0.46 -1.11 0.00 0.00 175.55 175.07 1fg2 s TRP 95 N -2.19 3.68 -0.34 2.71 -0.00 0.04 -4.82 118.94 118.03 1fg2 s TRP 95 Ca 0.51 1.67 -0.00 0.00 -0.00 0.00 0.00 56.10 58.28 1fg2 s TRP 95 Cb -0.10 -3.17 0.08 0.00 -0.00 0.00 0.00 33.47 30.27 1fg2 s TRP 95 CO 0.26 -0.25 0.06 0.34 -0.00 0.00 0.00 176.95 177.36 1fg2 s ASP 96 N 0.20 4.91 0.61 5.86 -1.08 -1.26 -4.76 116.67 121.15 1fg2 s ASP 96 Ca 0.50 -1.71 0.29 0.00 -0.52 0.00 0.00 52.55 51.11 1fg2 s ASP 96 Cb -0.26 -1.71 1.52 0.00 -1.46 0.00 0.00 42.92 41.01 1fg2 s ASP 96 CO 0.31 -0.36 1.91 0.08 0.52 0.00 0.00 175.17 177.63 1fg2 h ARG 97 N 7.90 0.00 -0.17 4.34 0.11 -1.94 -0.30 114.38 124.31 1fg2 h ARG 97 Ca -0.15 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.93 1fg2 h ARG 97 Cb 1.05 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.13 1fg2 h ARG 97 CO 0.57 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.39 1fg2 n ASP 98 N -3.48 1.43 0.00 0.08 9.92 -1.26 -4.73 116.55 118.51 1fg2 n ASP 98 Ca 0.05 -1.72 0.00 0.00 -0.53 0.00 0.00 54.79 52.58 1fg2 n ASP 98 Cb 0.56 -0.11 0.00 0.00 -0.64 0.00 0.00 41.12 40.94 1fg2 n ASP 98 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56