#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 0.86 -0.17 9.51 -2.07 -1.26 -4.61 119.66 121.92 1fg2 s GLN 2 Ca 0.00 0.56 -0.07 0.00 -1.82 0.00 0.00 55.36 54.03 1fg2 s GLN 2 Cb 0.00 0.41 -0.04 0.00 -1.09 0.00 0.00 33.01 32.29 1fg2 s GLN 2 CO 0.00 -0.19 0.05 0.15 -1.32 0.00 0.00 175.29 173.98 1fg2 s LYS 3 N -0.39 3.87 0.17 9.60 1.02 -0.72 -4.95 119.74 128.35 1fg2 s LYS 3 Ca -0.05 -0.37 -0.30 0.00 0.02 0.00 0.00 55.97 55.27 1fg2 s LYS 3 Cb -0.03 -3.15 -0.07 0.00 -0.52 0.00 0.00 37.83 34.06 1fg2 s LYS 3 CO 0.05 0.31 1.06 -0.08 -0.92 0.00 0.00 175.35 175.76 1fg2 s THR 4 N 0.25 4.01 0.38 2.17 -1.32 -1.26 -2.75 115.64 117.12 1fg2 s THR 4 Ca 0.03 1.75 -0.27 0.00 -1.21 0.00 0.00 61.69 61.99 1fg2 s THR 4 Cb -0.13 -4.11 -0.09 0.00 -1.51 0.00 0.00 72.50 66.66 1fg2 s THR 4 CO 0.01 0.31 1.29 -2.16 -2.21 0.00 0.00 174.62 171.85 1fg2 s PRO 5 N -0.38 4.09 -0.21 7.08 0.04 -1.26 -4.62 135.00 139.74 1fg2 s PRO 5 Ca 0.48 2.13 -0.08 0.00 0.04 0.00 0.00 61.00 63.57 1fg2 s PRO 5 Cb -0.28 -2.84 -0.04 0.00 0.04 0.00 0.00 34.50 31.38 1fg2 s PRO 5 CO 0.34 -0.38 0.09 -0.65 0.04 0.00 0.00 177.00 176.44 1fg2 s GLN 6 N -2.12 3.94 0.07 4.56 -1.52 -0.39 -4.95 119.66 119.24 1fg2 s GLN 6 Ca 0.55 -0.35 0.06 0.00 -1.95 0.00 0.00 55.36 53.67 1fg2 s GLN 6 Cb -0.38 -3.33 -0.04 0.00 -0.22 0.00 0.00 33.01 29.04 1fg2 s GLN 6 CO 0.49 0.11 -0.11 0.42 -0.25 0.00 0.00 175.29 175.95 1fg2 s ILE 7 N 0.84 3.34 -0.04 1.08 1.09 -1.26 -1.52 121.20 124.72 1fg2 s ILE 7 Ca 0.05 -1.14 -0.01 0.00 -1.10 0.00 0.00 60.65 58.44 1fg2 s ILE 7 Cb -0.13 -2.51 0.03 0.00 -1.06 0.00 0.00 42.46 38.79 1fg2 s ILE 7 CO 0.02 0.21 0.07 -1.10 -0.10 0.00 0.00 174.94 174.05 1fg2 s GLN 8 N -1.90 -0.02 -0.26 2.79 -0.21 -0.35 -4.97 119.66 114.73 1fg2 s GLN 8 Ca 0.19 0.31 -0.01 0.00 0.02 0.00 0.00 55.36 55.88 1fg2 s GLN 8 Cb -0.11 -0.30 0.04 0.00 1.00 0.00 0.00 33.01 33.64 1fg2 s GLN 8 CO 0.11 -0.22 -0.06 0.08 -2.12 0.00 0.00 175.29 173.07 1fg2 s VAL 9 N 1.50 2.70 0.13 1.09 1.01 -1.26 -0.17 120.40 125.39 1fg2 s VAL 9 Ca -0.04 -1.24 -0.14 0.00 0.00 0.00 0.00 61.98 60.55 1fg2 s VAL 9 Cb -0.12 -2.45 0.02 0.00 0.00 0.00 0.00 36.38 33.83 1fg2 s VAL 9 CO -0.04 0.09 0.36 -0.72 0.00 0.00 0.00 175.10 174.79 1fg2 s TYR 10 N 1.26 -0.09 0.20 5.22 1.13 -0.42 -4.33 117.35 120.31 1fg2 s TYR 10 Ca -0.03 -0.26 -0.11 0.00 -1.41 0.00 0.00 57.07 55.26 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 -0.04 -0.69 0.54 -1.54 -2.51 0.00 0.00 175.55 171.31 1fg2 s SER 11 N -2.83 6.68 0.07 -0.18 1.04 -1.26 0.12 113.70 117.33 1fg2 s SER 11 Ca 0.05 0.95 -0.22 0.00 0.48 0.00 0.00 55.95 57.20 1fg2 s SER 11 Cb 0.02 -2.24 -0.13 0.00 0.10 0.00 0.00 66.02 63.77 1fg2 s SER 11 CO -0.10 -0.01 1.58 -0.09 0.98 0.00 0.00 173.24 175.59 1fg2 h ARG 12 N 2.88 0.14 -6.29 4.02 2.43 -1.23 -3.43 114.38 112.89 1fg2 h ARG 12 Ca -0.47 -0.03 -0.60 0.00 -0.81 0.00 0.00 59.98 58.07 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 0.29 -0.63 -1.01 -1.51 0.00 0.00 179.97 177.79 1fg2 s HIS 13 N -5.43 2.96 0.18 2.20 3.76 -1.26 -5.05 115.29 112.65 1fg2 s HIS 13 Ca -0.14 -0.08 -0.33 0.00 -0.15 0.00 0.00 55.06 54.36 1fg2 s HIS 13 Cb 0.06 -1.44 -0.14 0.00 1.11 0.00 0.00 32.58 32.16 1fg2 s HIS 13 CO 0.69 0.51 1.49 -0.35 -0.85 0.00 0.00 174.74 176.23 1fg2 n PRO 14 N -0.09 1.97 -1.78 8.40 -0.04 -1.26 -4.89 135.00 137.31 1fg2 n PRO 14 Ca -0.09 0.71 -0.39 0.00 -0.04 0.00 0.00 63.50 63.68 1fg2 n PRO 14 Cb 0.54 -2.42 0.03 0.00 -0.04 0.00 0.00 33.50 31.61 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 0.45 3.47 -0.23 0.54 0.04 -1.26 -5.02 135.00 132.99 1fg2 s PRO 15 Ca 0.76 2.37 -0.06 0.00 0.04 0.00 0.00 61.00 64.10 1fg2 s PRO 15 Cb -0.71 -2.51 0.11 0.00 0.04 0.00 0.00 34.50 31.43 1fg2 s PRO 15 CO 0.43 -0.97 0.46 -2.00 0.04 0.00 0.00 177.00 174.96 1fg2 s GLU 16 N -2.62 0.38 0.15 4.56 2.12 -1.26 -5.12 118.70 116.91 1fg2 s GLU 16 Ca 0.65 1.02 -0.34 0.00 0.36 0.00 0.00 54.97 56.66 1fg2 s GLU 16 Cb -0.43 0.31 -0.14 0.00 0.26 0.00 0.00 34.13 34.13 1fg2 s GLU 16 CO 0.54 -0.32 1.57 0.09 -0.54 0.00 0.00 175.26 176.59 1fg2 n ASN 17 N 5.40 2.98 0.00 -1.70 3.02 -1.26 -1.74 115.26 121.97 1fg2 n ASN 17 Ca -0.08 1.08 0.00 0.00 -0.03 0.00 0.00 54.58 55.55 1fg2 n ASN 17 Cb 0.50 -1.41 0.00 0.00 -0.61 0.00 0.00 39.78 38.26 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 3.37 2.86 3.68 7.41 0.00 0.16 -4.98 105.19 117.68 1fg2 n GLY 18 Ca 0.17 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.77 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 -0.10 4.33 0.53 1.61 2.20 -0.71 -4.91 119.74 122.69 1fg2 s LYS 19 Ca 0.00 1.14 -0.20 0.00 -0.36 0.00 0.00 55.97 56.55 1fg2 s LYS 19 Cb 0.00 -3.56 -0.08 0.00 -1.51 0.00 0.00 37.83 32.68 1fg2 s LYS 19 CO 0.00 -0.33 0.88 -2.30 -0.36 0.00 0.00 175.35 173.23 1fg2 n PRO 20 N 5.19 0.96 -2.38 4.03 -0.02 -1.26 -4.33 135.00 137.19 1fg2 n PRO 20 Ca 0.06 0.36 -0.05 0.00 -2.02 0.00 0.00 63.50 61.85 1fg2 n PRO 20 Cb 0.49 -2.01 0.01 0.00 -0.02 0.00 0.00 33.50 31.97 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 -0.01 -1.08 -4.01 2.55 2.85 0.58 -4.98 115.26 111.15 1fg2 n ASN 21 Ca 0.12 -1.79 -0.22 0.00 -0.11 0.00 0.00 54.58 52.58 1fg2 n ASN 21 Cb 0.44 1.81 -0.16 0.00 1.24 0.00 0.00 39.78 43.12 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 -2.57 0.90 -0.17 -1.44 1.01 -1.26 -1.46 121.20 116.20 1fg2 s ILE 22 Ca 0.08 -0.40 -0.06 0.00 0.00 0.00 0.00 60.65 60.28 1fg2 s ILE 22 Cb -0.02 -0.81 -0.04 0.00 0.01 0.00 0.00 42.46 41.60 1fg2 s ILE 22 CO 0.06 0.28 0.03 -0.22 0.00 0.00 0.00 174.94 175.09 1fg2 s LEU 23 N 0.35 3.62 0.12 2.97 2.96 -0.75 -0.60 118.68 127.35 1fg2 s LEU 23 Ca -0.07 0.01 0.06 0.00 -0.22 0.00 0.00 54.13 53.92 1fg2 s LEU 23 Cb -0.11 -1.90 -0.04 0.00 0.50 0.00 0.00 46.19 44.64 1fg2 s LEU 23 CO 0.01 0.18 -0.04 0.20 -1.32 0.00 0.00 176.35 175.38 1fg2 s ASN 24 N 0.35 4.68 -0.33 3.68 0.01 0.32 -1.62 114.94 122.03 1fg2 s ASN 24 Ca 0.01 -0.33 0.00 0.00 -0.71 0.00 0.00 52.86 51.83 1fg2 s ASN 24 Cb -0.13 -0.99 0.10 0.00 0.41 0.00 0.00 41.25 40.64 1fg2 s ASN 24 CO 0.01 0.15 0.11 0.00 -1.51 0.00 0.00 177.10 175.86 1fg2 s TYR 26 N 1.34 3.22 -0.24 0.00 5.04 0.76 -1.56 117.35 125.91 1fg2 s TYR 26 Ca 0.11 0.52 -0.01 0.00 -2.44 0.00 0.00 57.07 55.25 1fg2 s TYR 26 Cb -0.18 -2.91 0.03 0.00 0.35 0.00 0.00 41.96 39.24 1fg2 s TYR 26 CO -0.19 -0.44 -0.08 0.08 -1.34 0.00 0.00 175.55 173.58 1fg2 s VAL 27 N 2.49 2.74 0.36 3.14 1.01 -0.48 -1.21 120.40 128.45 1fg2 s VAL 27 Ca 0.23 -1.04 0.03 0.00 0.00 0.00 0.00 61.98 61.20 1fg2 s VAL 27 Cb -0.15 -2.38 -0.04 0.00 0.00 0.00 0.00 36.38 33.81 1fg2 s VAL 27 CO 0.11 0.23 0.11 0.42 0.00 0.00 0.00 175.10 175.98 1fg2 s THR 28 N 1.31 0.71 -1.57 3.92 -4.23 -0.58 -0.50 115.64 114.70 1fg2 s THR 28 Ca 0.00 -2.00 -0.01 0.00 -1.18 0.00 0.00 61.69 58.50 1fg2 s THR 28 Cb -0.16 -2.51 0.00 0.00 1.34 0.00 0.00 72.50 71.17 1fg2 s THR 28 CO -0.05 0.00 0.19 1.67 -0.54 0.00 0.00 174.62 175.89 1fg2 n GLN 29 N -0.77 -2.55 -4.20 3.99 -0.06 -1.00 -1.26 117.38 111.52 1fg2 n GLN 29 Ca -0.04 0.90 -0.24 0.00 -2.00 0.00 0.00 57.00 55.63 1fg2 n GLN 29 Cb 0.65 -5.51 -0.07 0.00 -4.06 0.00 0.00 30.24 21.25 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 -3.02 2.63 -0.29 3.69 -0.12 -1.11 -4.30 117.98 115.47 1fg2 s PHE 30 Ca 0.09 -0.44 -0.21 0.00 -0.05 0.00 0.00 56.93 56.32 1fg2 s PHE 30 Cb -0.04 -1.63 0.14 0.00 -0.63 0.00 0.00 43.02 40.86 1fg2 s PHE 30 CO 0.12 0.37 1.08 -1.58 -0.05 0.00 0.00 175.22 175.15 1fg2 s HIS 31 N -2.49 -0.43 1.07 3.49 2.46 -1.11 -0.84 115.29 117.43 1fg2 s HIS 31 Ca 0.37 0.97 -0.13 0.00 0.47 0.00 0.00 55.06 56.74 1fg2 s HIS 31 Cb -0.00 0.36 0.23 0.00 -0.13 0.00 0.00 32.58 33.03 1fg2 s HIS 31 CO 0.21 -0.21 1.07 -2.14 -2.47 0.00 0.00 174.74 171.20 1fg2 s PRO 32 N 0.64 -0.12 0.59 2.88 0.02 -1.26 -1.75 135.00 135.99 1fg2 s PRO 32 Ca -0.01 0.61 0.35 0.00 0.02 0.00 0.00 61.00 61.97 1fg2 s PRO 32 Cb -0.04 -1.66 1.81 0.00 0.02 0.00 0.00 34.50 34.62 1fg2 s PRO 32 CO -0.11 -3.13 2.17 -1.00 -0.33 0.00 0.00 177.00 174.60 1fg2 h PRO 33 N -2.18 0.00 -6.39 5.54 0.13 -1.99 -3.44 132.00 123.67 1fg2 h PRO 33 Ca -0.57 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.02 1fg2 h PRO 33 Cb 1.33 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.48 1fg2 h PRO 33 CO 0.55 0.04 1.19 -1.58 -0.23 0.00 0.00 178.00 177.97 1fg2 s HIS 34 N -4.08 1.57 -0.15 1.56 2.46 -1.26 -4.96 115.29 110.44 1fg2 s HIS 34 Ca -0.03 -0.28 -0.17 0.00 0.47 0.00 0.00 55.06 55.05 1fg2 s HIS 34 Cb 0.12 -4.20 0.04 0.00 -0.13 0.00 0.00 32.58 28.42 1fg2 s HIS 34 CO 0.51 -5.22 0.46 -1.50 -2.47 0.00 0.00 174.74 166.52 1fg2 s ILE 35 N 3.97 0.01 -0.30 0.89 2.07 -1.26 -4.52 121.20 122.06 1fg2 s ILE 35 Ca 0.85 -0.06 -0.09 0.00 -1.41 0.00 0.00 60.65 59.94 1fg2 s ILE 35 Cb -0.43 -0.66 -0.01 0.00 0.13 0.00 0.00 42.46 41.49 1fg2 s ILE 35 CO 0.39 -0.03 0.14 -1.61 -1.91 0.00 0.00 174.94 171.92 1fg2 s GLU 36 N -0.02 3.43 -0.13 3.50 2.02 -0.43 -4.99 118.70 122.09 1fg2 s GLU 36 Ca -0.02 -0.65 0.01 0.00 0.02 0.00 0.00 54.97 54.33 1fg2 s GLU 36 Cb -0.03 -3.52 -0.01 0.00 0.10 0.00 0.00 34.13 30.67 1fg2 s GLU 36 CO 0.02 -0.36 -0.15 0.42 0.02 0.00 0.00 175.26 175.21 1fg2 s ILE 37 N 1.62 2.82 -0.02 -1.63 1.01 -1.26 -0.95 121.20 122.79 1fg2 s ILE 37 Ca 0.05 -0.74 0.03 0.00 0.00 0.00 0.00 60.65 59.99 1fg2 s ILE 37 Cb -0.17 -2.17 -0.01 0.00 0.01 0.00 0.00 42.46 40.13 1fg2 s ILE 37 CO 0.06 0.53 -0.12 -1.58 0.00 0.00 0.00 174.94 173.83 1fg2 s GLN 38 N 0.39 1.04 -0.07 2.79 0.74 0.11 -4.98 119.66 119.67 1fg2 s GLN 38 Ca -0.12 -0.41 0.01 0.00 0.05 0.00 0.00 55.36 54.89 1fg2 s GLN 38 Cb -0.16 -0.98 -0.03 0.00 1.10 0.00 0.00 33.01 32.94 1fg2 s GLN 38 CO 0.06 0.22 -0.08 -1.64 -0.55 0.00 0.00 175.29 173.29 1fg2 s MET 39 N -0.12 2.80 -0.01 1.67 -1.94 -1.26 0.10 119.30 120.55 1fg2 s MET 39 Ca 0.02 -0.58 0.05 0.00 -1.71 0.00 0.00 55.69 53.47 1fg2 s MET 39 Cb -0.06 -2.58 -0.01 0.00 2.01 0.00 0.00 34.83 34.19 1fg2 s MET 39 CO 0.00 0.60 -0.16 -0.51 -0.01 0.00 0.00 175.02 174.95 1fg2 s LEU 40 N -0.65 2.03 -0.24 -0.03 1.43 0.23 -0.94 118.68 120.52 1fg2 s LEU 40 Ca 0.10 -0.29 -0.00 0.00 -1.03 0.00 0.00 54.13 52.91 1fg2 s LEU 40 Cb -0.11 -0.80 0.03 0.00 0.03 0.00 0.00 46.19 45.33 1fg2 s LEU 40 CO 0.02 0.19 -0.10 -0.75 0.23 0.00 0.00 176.35 175.94 1fg2 s LYS 41 N -0.39 2.76 -1.61 1.70 2.20 -0.38 -0.87 119.74 123.15 1fg2 s LYS 41 Ca 0.06 -1.01 -0.14 0.00 -0.36 0.00 0.00 55.97 54.51 1fg2 s LYS 41 Cb -0.06 -2.88 0.11 0.00 -1.51 0.00 0.00 37.83 33.49 1fg2 s LYS 41 CO -0.01 -0.39 0.80 0.09 -0.36 0.00 0.00 175.35 175.49 1fg2 n ASN 42 N 4.62 -3.35 0.00 1.43 3.02 0.28 -1.71 115.26 119.54 1fg2 n ASN 42 Ca -0.17 -0.93 0.00 0.00 -0.03 0.00 0.00 54.58 53.45 1fg2 n ASN 42 Cb 0.47 -3.18 0.00 0.00 -0.61 0.00 0.00 39.78 36.46 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 -1.57 3.06 3.91 7.41 0.00 -1.26 -5.04 105.19 111.69 1fg2 n GLY 43 Ca 0.01 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.29 3.51 0.17 1.61 2.20 -0.70 -5.01 119.74 121.23 1fg2 s LYS 44 Ca 0.00 -0.27 -0.32 0.00 -0.36 0.00 0.00 55.97 55.03 1fg2 s LYS 44 Cb 0.00 -3.01 -0.10 0.00 -1.51 0.00 0.00 37.83 33.21 1fg2 s LYS 44 CO 0.00 0.59 1.59 0.21 -0.36 0.00 0.00 175.35 177.39 1fg2 s LYS 45 N -2.30 4.20 -0.11 4.03 2.20 -1.26 -1.25 119.74 125.25 1fg2 s LYS 45 Ca 0.34 2.39 -0.30 0.00 -0.36 0.00 0.00 55.97 58.04 1fg2 s LYS 45 Cb -0.13 -3.16 -0.02 0.00 -1.51 0.00 0.00 37.83 33.02 1fg2 s LYS 45 CO 0.23 -0.63 1.11 0.42 -0.36 0.00 0.00 175.35 176.13 1fg2 s ILE 46 N 1.19 4.52 0.00 5.43 1.01 -0.12 -4.87 121.20 128.36 1fg2 s ILE 46 Ca 0.71 1.81 0.00 0.00 0.00 0.00 0.00 60.65 63.17 1fg2 s ILE 46 Cb -0.44 -4.17 0.00 0.00 0.01 0.00 0.00 42.46 37.86 1fg2 s ILE 46 CO 0.31 -0.03 0.35 -0.81 0.00 0.00 0.00 174.94 174.76 1fg2 n PRO 47 N 5.38 0.00 -2.66 2.79 -0.04 -1.26 -4.46 135.00 134.75 1fg2 n PRO 47 Ca 0.10 0.22 -0.43 0.00 -0.04 0.00 0.00 63.50 63.36 1fg2 n PRO 47 Cb 0.47 -0.85 -0.03 0.00 -0.04 0.00 0.00 33.50 33.05 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 -0.70 3.69 -0.11 0.54 2.47 -1.26 -5.00 119.74 119.37 1fg2 s LYS 48 Ca 0.00 0.48 0.00 0.00 -1.56 0.00 0.00 55.97 54.89 1fg2 s LYS 48 Cb 0.00 -3.91 0.02 0.00 -1.46 0.00 0.00 37.83 32.49 1fg2 s LYS 48 CO 0.00 -1.32 -0.10 0.08 0.16 0.00 0.00 175.35 174.17 1fg2 s VAL 49 N 4.24 1.12 0.18 4.02 1.01 -1.26 -4.69 120.40 125.02 1fg2 s VAL 49 Ca 0.45 -0.38 -0.30 0.00 0.00 0.00 0.00 61.98 61.75 1fg2 s VAL 49 Cb -0.08 -1.10 -0.08 0.00 0.00 0.00 0.00 36.38 35.13 1fg2 s VAL 49 CO 0.30 0.38 1.09 -1.61 0.00 0.00 0.00 175.10 175.26 1fg2 s GLU 50 N 1.42 4.60 -0.11 2.72 0.41 -0.04 -4.91 118.70 122.79 1fg2 s GLU 50 Ca 0.00 1.71 0.00 0.00 -0.41 0.00 0.00 54.97 56.27 1fg2 s GLU 50 Cb -0.13 -3.28 0.02 0.00 -1.78 0.00 0.00 34.13 28.96 1fg2 s GLU 50 CO -0.06 0.09 -0.10 1.41 -0.49 0.00 0.00 175.26 176.11 1fg2 s MET 51 N -0.38 1.75 0.92 1.61 1.75 -1.26 -1.35 119.30 122.33 1fg2 s MET 51 Ca 0.49 -0.35 -0.12 0.00 -1.25 0.00 0.00 55.69 54.46 1fg2 s MET 51 Cb -0.29 -1.68 0.14 0.00 2.84 0.00 0.00 34.83 35.84 1fg2 s MET 51 CO 0.35 -0.21 1.09 -1.54 -0.65 0.00 0.00 175.02 174.06 1fg2 s SER 52 N 1.47 3.27 0.41 1.11 1.04 -0.67 -5.02 113.70 115.32 1fg2 s SER 52 Ca 0.01 1.39 -0.13 0.00 0.48 0.00 0.00 55.95 57.70 1fg2 s SER 52 Cb -0.13 -2.06 -0.07 0.00 0.10 0.00 0.00 66.02 63.85 1fg2 s SER 52 CO -0.07 -2.75 0.81 -1.81 0.98 0.00 0.00 173.24 170.40 1fg2 s ASP 53 N -3.46 6.61 0.15 7.02 1.01 -1.26 -4.76 116.67 121.98 1fg2 s ASP 53 Ca 0.64 1.26 -0.34 0.00 0.71 0.00 0.00 52.55 54.82 1fg2 s ASP 53 Cb -0.18 -2.37 -0.15 0.00 1.01 0.00 0.00 42.92 41.22 1fg2 s ASP 53 CO 0.57 -0.39 1.37 1.15 0.21 0.00 0.00 175.17 178.08 1fg2 n MET 54 N -1.11 1.55 -3.75 8.23 0.00 -1.26 -4.92 117.12 115.86 1fg2 n MET 54 Ca 0.04 0.56 -0.11 0.00 0.00 0.00 0.00 57.70 58.19 1fg2 n MET 54 Cb 0.54 -2.20 -0.07 0.00 0.00 0.00 0.00 33.22 31.49 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 0.44 -0.08 0.08 3.17 0.01 -1.25 -5.06 113.70 111.00 1fg2 s SER 55 Ca 0.77 -0.34 0.02 0.00 1.31 0.00 0.00 55.95 57.71 1fg2 s SER 55 Cb -0.81 0.38 -0.04 0.00 0.21 0.00 0.00 66.02 65.77 1fg2 s SER 55 CO 0.46 -0.70 -0.08 0.72 0.41 0.00 0.00 173.24 174.05 1fg2 s PHE 56 N -3.20 0.87 0.62 2.43 -0.12 -1.26 -2.07 117.98 115.26 1fg2 s PHE 56 Ca -0.00 -0.72 -0.02 0.00 -0.05 0.00 0.00 56.93 56.13 1fg2 s PHE 56 Cb 0.01 -0.50 0.05 0.00 -0.63 0.00 0.00 43.02 41.95 1fg2 s PHE 56 CO -0.07 -0.09 0.89 -1.12 -0.05 0.00 0.00 175.22 174.77 1fg2 s SER 57 N -2.45 5.03 0.00 1.98 0.01 0.38 -4.91 113.70 113.73 1fg2 s SER 57 Ca 0.04 0.16 0.00 0.00 1.31 0.00 0.00 55.95 57.46 1fg2 s SER 57 Cb -0.01 -0.92 0.00 0.00 0.21 0.00 0.00 66.02 65.30 1fg2 s SER 57 CO -0.02 -1.37 0.88 2.29 0.41 0.00 0.00 173.24 175.43 1fg2 n LYS 58 N -2.61 0.00 -0.27 12.44 2.85 -1.26 0.01 118.16 129.32 1fg2 n LYS 58 Ca 0.08 0.39 0.09 0.00 -1.05 0.00 0.00 58.31 57.82 1fg2 n LYS 58 Cb 0.60 -1.59 0.24 0.00 -0.65 0.00 0.00 35.03 33.63 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 -1.38 3.47 0.00 -5.58 5.75 -1.26 -4.96 116.55 112.58 1fg2 n ASP 59 Ca 0.00 -1.98 0.00 0.00 -0.01 0.00 0.00 54.79 52.80 1fg2 n ASP 59 Cb 0.09 -0.35 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 -2.19 2.11 7.02 0.10 -5.03 117.44 120.65 1fg2 n TRP 60 Ca 0.19 0.00 -0.33 0.00 -1.02 0.00 0.00 57.50 56.34 1fg2 n TRP 60 Cb 0.54 0.00 -0.00 0.00 -2.42 0.00 0.00 31.31 29.43 1fg2 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1fg2 s SER 61 N -3.05 5.98 0.29 -0.99 1.04 -1.26 -4.67 113.70 111.05 1fg2 s SER 61 Ca 0.00 1.83 0.04 0.00 0.48 0.00 0.00 55.95 58.30 1fg2 s SER 61 Cb 0.00 -2.54 -0.02 0.00 0.10 0.00 0.00 66.02 63.56 1fg2 s SER 61 CO 0.00 -1.03 0.43 -0.36 0.98 0.00 0.00 173.24 173.26 1fg2 s PHE 62 N -2.35 3.36 0.02 5.02 0.40 -0.02 -0.47 117.98 123.93 1fg2 s PHE 62 Ca 0.64 -0.00 -0.14 0.00 -0.60 0.00 0.00 56.93 56.83 1fg2 s PHE 62 Cb -0.16 -1.77 0.02 0.00 0.51 0.00 0.00 43.02 41.63 1fg2 s PHE 62 CO 0.32 0.23 0.31 1.52 0.70 0.00 0.00 175.22 178.30 1fg2 s TYR 63 N -2.11 -0.14 -0.04 0.36 1.13 -0.88 -2.38 117.35 113.30 1fg2 s TYR 63 Ca 0.38 0.11 -0.04 0.00 -1.41 0.00 0.00 57.07 56.11 1fg2 s TYR 63 Cb -0.09 0.09 0.01 0.00 -1.10 0.00 0.00 41.96 40.87 1fg2 s TYR 63 CO 0.31 -0.45 0.11 0.42 -2.51 0.00 0.00 175.55 173.43 1fg2 s ILE 64 N -1.96 0.01 -0.17 -3.49 -1.09 0.34 -3.90 121.20 110.95 1fg2 s ILE 64 Ca -0.09 -0.10 -0.02 0.00 -2.23 0.00 0.00 60.65 58.21 1fg2 s ILE 64 Cb -0.03 -0.20 -0.01 0.00 -1.58 0.00 0.00 42.46 40.64 1fg2 s ILE 64 CO 0.00 -0.06 -0.09 -0.22 -1.23 0.00 0.00 174.94 173.35 1fg2 s LEU 65 N -0.13 2.84 -0.03 2.97 2.96 -1.26 -1.38 118.68 124.64 1fg2 s LEU 65 Ca -0.02 -0.33 0.05 0.00 -0.22 0.00 0.00 54.13 53.61 1fg2 s LEU 65 Cb -0.02 -1.68 -0.03 0.00 0.50 0.00 0.00 46.19 44.97 1fg2 s LEU 65 CO 0.00 0.09 -0.18 0.00 -1.32 0.00 0.00 176.35 174.94 1fg2 s ALA 66 N 0.80 2.50 0.22 5.97 0.00 -0.60 -1.66 121.76 128.99 1fg2 s ALA 66 Ca -0.03 -1.06 -0.12 0.00 0.00 0.00 0.00 51.96 50.76 1fg2 s ALA 66 Cb -0.15 -0.80 -0.00 0.00 0.00 0.00 0.00 23.12 22.16 1fg2 s ALA 66 CO 0.01 0.55 0.42 -3.38 0.00 0.00 0.00 175.76 173.36 1fg2 s HIS 67 N -0.72 0.38 -0.03 0.00 -3.43 -0.46 0.16 115.29 111.19 1fg2 s HIS 67 Ca 0.11 -0.73 -0.29 0.00 -0.80 0.00 0.00 55.06 53.35 1fg2 s HIS 67 Cb -0.10 0.10 0.09 0.00 -1.43 0.00 0.00 32.58 31.24 1fg2 s HIS 67 CO 0.01 -0.90 0.76 -0.08 -2.00 0.00 0.00 174.74 172.52 1fg2 s THR 68 N -4.00 0.00 0.28 -5.38 -1.32 -0.64 -0.86 115.64 103.72 1fg2 s THR 68 Ca 0.21 0.00 -0.29 0.00 -1.21 0.00 0.00 61.69 60.40 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 0.06 0.00 1.36 -1.61 -2.21 0.00 0.00 174.62 172.23 1fg2 s GLU 69 N -1.90 4.32 -0.10 7.08 0.41 -1.26 -1.80 118.70 125.45 1fg2 s GLU 69 Ca -0.05 2.23 -0.30 0.00 -0.41 0.00 0.00 54.97 56.44 1fg2 s GLU 69 Cb -0.00 -3.10 0.09 0.00 -1.78 0.00 0.00 34.13 29.33 1fg2 s GLU 69 CO 0.02 -0.29 0.80 -0.59 -0.49 0.00 0.00 175.26 174.70 1fg2 s PHE 70 N -0.48 -0.55 -0.28 1.61 -0.71 -0.54 -4.89 117.98 112.14 1fg2 s PHE 70 Ca 0.54 0.97 0.02 0.00 -1.04 0.00 0.00 56.93 57.43 1fg2 s PHE 70 Cb -0.40 0.42 0.07 0.00 -1.21 0.00 0.00 43.02 41.90 1fg2 s PHE 70 CO 0.47 -0.50 -0.04 0.99 -1.34 0.00 0.00 175.22 174.80 1fg2 s THR 71 N -1.10 1.93 0.35 -4.49 2.01 -1.26 -0.31 115.64 112.77 1fg2 s THR 71 Ca -0.07 -1.69 -0.28 0.00 0.31 0.00 0.00 61.69 59.96 1fg2 s THR 71 Cb -0.00 -2.21 -0.10 0.00 0.01 0.00 0.00 72.50 70.20 1fg2 s THR 71 CO 0.06 -0.25 1.37 -2.16 -0.69 0.00 0.00 174.62 172.96 1fg2 s PRO 72 N 1.17 4.24 0.30 4.92 0.04 -1.26 -4.74 135.00 139.66 1fg2 s PRO 72 Ca -0.02 2.34 0.09 0.00 0.04 0.00 0.00 61.00 63.45 1fg2 s PRO 72 Cb -0.19 -3.01 -0.06 0.00 0.04 0.00 0.00 34.50 31.28 1fg2 s PRO 72 CO -0.08 -0.34 -0.11 0.95 0.04 0.00 0.00 177.00 177.47 1fg2 s THR 73 N -1.14 2.06 0.14 1.26 -4.23 -1.26 0.39 115.64 112.85 1fg2 s THR 73 Ca 0.51 -2.22 0.34 0.00 -1.18 0.00 0.00 61.69 59.13 1fg2 s THR 73 Cb -0.42 -2.46 0.39 0.00 1.34 0.00 0.00 72.50 71.35 1fg2 s THR 73 CO 0.56 -0.31 2.00 1.05 -0.54 0.00 0.00 174.62 177.38 1fg2 h GLU 74 N 2.20 0.00 0.03 3.99 9.09 -1.96 -3.33 114.58 124.60 1fg2 h GLU 74 Ca -0.41 0.00 -0.34 0.00 0.05 0.00 0.00 59.36 58.66 1fg2 h GLU 74 Cb 1.24 0.00 -0.04 0.00 -1.65 0.00 0.00 28.75 28.30 1fg2 h GLU 74 CO 0.66 0.01 -1.90 2.41 0.05 0.00 0.00 179.01 180.25 1fg2 n THR 75 N -3.12 1.59 -1.66 -1.06 -1.04 -1.26 -4.96 114.28 102.77 1fg2 n THR 75 Ca 0.00 -0.34 -0.44 0.00 -2.04 0.00 0.00 64.05 61.24 1fg2 n THR 75 Cb 0.30 -1.85 -0.01 0.00 -1.82 0.00 0.00 70.33 66.95 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 -4.00 2.30 -4.32 8.00 8.00 -1.25 -5.00 116.55 120.28 1fg2 n ASP 76 Ca -0.39 1.19 -0.32 0.00 0.71 0.00 0.00 54.79 55.97 1fg2 n ASP 76 Cb 0.86 -1.41 -0.16 0.00 -0.02 0.00 0.00 41.12 40.40 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 -0.86 2.44 0.23 -3.53 -4.23 -1.26 -4.78 115.64 103.65 1fg2 s THR 77 Ca 0.59 -0.91 0.09 0.00 -1.18 0.00 0.00 61.69 60.28 1fg2 s THR 77 Cb -0.63 -1.94 -0.04 0.00 1.34 0.00 0.00 72.50 71.23 1fg2 s THR 77 CO 0.59 0.56 0.01 -0.31 -0.54 0.00 0.00 174.62 174.93 1fg2 s TYR 78 N -0.05 2.78 0.18 3.99 1.51 -1.26 -0.55 117.35 123.94 1fg2 s TYR 78 Ca -0.05 -0.19 -0.22 0.00 -1.01 0.00 0.00 57.07 55.60 1fg2 s TYR 78 Cb -0.14 -1.27 0.06 0.00 -0.11 0.00 0.00 41.96 40.49 1fg2 s TYR 78 CO 0.05 0.57 0.61 0.00 -1.11 0.00 0.00 175.55 175.67 1fg2 s ALA 79 N -2.10 -1.49 -0.10 3.71 0.00 -0.05 -1.01 121.76 120.72 1fg2 s ALA 79 Ca 0.30 0.30 0.03 0.00 0.00 0.00 0.00 51.96 52.60 1fg2 s ALA 79 Cb -0.08 0.88 0.00 0.00 0.00 0.00 0.00 23.12 23.92 1fg2 s ALA 79 CO 0.20 -0.82 -0.22 0.00 0.00 0.00 0.00 175.76 174.93 1fg2 s ARG 81 N 0.46 3.32 -0.08 0.00 3.52 0.29 -1.42 118.95 125.04 1fg2 s ARG 81 Ca -0.17 -0.67 0.02 0.00 -0.13 0.00 0.00 55.73 54.78 1fg2 s ARG 81 Cb -0.17 -2.85 -0.02 0.00 -1.56 0.00 0.00 34.95 30.35 1fg2 s ARG 81 CO 0.07 -0.10 -0.12 0.08 -0.81 0.00 0.00 175.30 174.42 1fg2 s VAL 82 N 1.18 3.22 -0.17 7.11 1.01 0.78 -0.71 120.40 132.81 1fg2 s VAL 82 Ca 0.02 -0.64 0.01 0.00 0.00 0.00 0.00 61.98 61.36 1fg2 s VAL 82 Cb -0.14 -2.31 0.02 0.00 0.00 0.00 0.00 36.38 33.95 1fg2 s VAL 82 CO -0.03 0.57 -0.18 -0.75 0.00 0.00 0.00 175.10 174.71 1fg2 s LYS 83 N -0.37 2.79 0.02 2.72 2.20 -0.12 -1.14 119.74 125.83 1fg2 s LYS 83 Ca 0.04 -0.76 0.01 0.00 -0.36 0.00 0.00 55.97 54.90 1fg2 s LYS 83 Cb -0.12 -2.45 -0.01 0.00 -1.51 0.00 0.00 37.83 33.74 1fg2 s LYS 83 CO 0.02 -0.22 -0.04 -1.58 -0.36 0.00 0.00 175.35 173.17 1fg2 s HIS 84 N 1.34 0.38 0.63 4.03 2.46 -1.26 -1.31 115.29 121.56 1fg2 s HIS 84 Ca 0.05 -0.33 0.27 0.00 0.47 0.00 0.00 55.06 55.52 1fg2 s HIS 84 Cb -0.13 -0.24 1.38 0.00 -0.13 0.00 0.00 32.58 33.46 1fg2 s HIS 84 CO -0.12 -0.08 1.79 -0.44 -2.47 0.00 0.00 174.74 173.42 1fg2 h ASP 85 N 5.17 0.00 0.71 9.88 3.32 -1.93 0.15 116.42 133.72 1fg2 h ASP 85 Ca -0.31 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.74 1fg2 h ASP 85 Cb 1.20 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.75 1fg2 h ASP 85 CO 0.45 0.00 -0.07 -1.54 -1.72 0.00 0.00 179.24 176.36 1fg2 n SER 86 N -3.22 0.13 -4.19 6.45 3.41 -1.26 -4.77 113.62 110.17 1fg2 n SER 86 Ca 0.04 0.05 -0.31 0.00 -0.26 0.00 0.00 58.87 58.39 1fg2 n SER 86 Cb 0.62 -0.29 -0.17 0.00 -0.26 0.00 0.00 64.21 64.11 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 -2.78 2.87 0.18 4.33 -1.94 0.51 -4.89 119.30 117.57 1fg2 s MET 87 Ca 0.21 -0.82 -0.13 0.00 -1.71 0.00 0.00 55.69 53.24 1fg2 s MET 87 Cb 0.19 -2.20 0.14 0.00 2.01 0.00 0.00 34.83 34.98 1fg2 s MET 87 CO 0.52 0.14 1.78 0.00 -0.01 0.00 0.00 175.02 177.45 1fg2 h ALA 88 N 6.81 0.64 -2.06 3.03 0.00 -1.86 -3.43 119.26 122.39 1fg2 h ALA 88 Ca -0.22 0.02 -0.61 0.00 0.00 0.00 0.00 54.91 54.11 1fg2 h ALA 88 Cb 1.23 -0.07 -0.13 0.00 0.00 0.00 0.00 17.79 18.82 1fg2 h ALA 88 CO 0.48 -0.10 -0.71 -1.21 0.00 0.00 0.00 179.25 177.72 1fg2 s GLU 89 N -6.13 1.81 0.21 0.00 0.41 -1.26 -5.07 118.70 108.67 1fg2 s GLU 89 Ca -0.13 -1.82 -0.30 0.00 -0.41 0.00 0.00 54.97 52.31 1fg2 s GLU 89 Cb 0.14 -1.78 -0.08 0.00 -1.78 0.00 0.00 34.13 30.63 1fg2 s GLU 89 CO 0.73 0.23 1.05 -2.14 -0.49 0.00 0.00 175.26 174.65 1fg2 s PRO 90 N -3.58 4.67 0.09 0.39 0.02 -1.26 -4.83 135.00 130.49 1fg2 s PRO 90 Ca 0.32 1.66 -0.13 0.00 0.02 0.00 0.00 61.00 62.87 1fg2 s PRO 90 Cb -0.01 -3.27 -0.06 0.00 0.02 0.00 0.00 34.50 31.18 1fg2 s PRO 90 CO 0.16 0.21 0.48 0.21 -0.33 0.00 0.00 177.00 177.73 1fg2 s LYS 91 N -0.74 3.92 -0.12 5.54 2.20 -0.30 -4.87 119.74 125.38 1fg2 s LYS 91 Ca 0.46 0.40 0.01 0.00 -0.36 0.00 0.00 55.97 56.49 1fg2 s LYS 91 Cb -0.29 -3.04 0.02 0.00 -1.51 0.00 0.00 37.83 33.01 1fg2 s LYS 91 CO 0.35 0.56 -0.15 0.99 -0.36 0.00 0.00 175.35 176.74 1fg2 s THR 92 N -1.34 1.53 -0.07 3.43 2.01 -1.26 -0.16 115.64 119.78 1fg2 s THR 92 Ca 0.33 -0.65 0.05 0.00 0.31 0.00 0.00 61.69 61.73 1fg2 s THR 92 Cb -0.15 -1.40 -0.01 0.00 0.01 0.00 0.00 72.50 70.95 1fg2 s THR 92 CO 0.18 0.45 -0.24 0.54 -0.69 0.00 0.00 174.62 174.86 1fg2 s VAL 93 N 1.10 1.97 0.30 3.82 0.11 -0.50 -4.96 120.40 122.23 1fg2 s VAL 93 Ca -0.04 -1.00 -0.12 0.00 -2.93 0.00 0.00 61.98 57.89 1fg2 s VAL 93 Cb -0.14 -1.67 -0.08 0.00 -1.53 0.00 0.00 36.38 32.95 1fg2 s VAL 93 CO -0.04 0.55 0.67 -0.31 -3.33 0.00 0.00 175.10 172.64 1fg2 s TYR 94 N -0.01 3.41 0.15 1.54 1.51 -1.26 -1.18 117.35 121.51 1fg2 s TYR 94 Ca -0.07 1.04 -0.30 0.00 -1.01 0.00 0.00 57.07 56.72 1fg2 s TYR 94 Cb -0.14 -2.40 -0.07 0.00 -0.11 0.00 0.00 41.96 39.24 1fg2 s TYR 94 CO 0.05 0.13 1.07 -0.46 -1.11 0.00 0.00 175.55 175.22 1fg2 s TRP 95 N -1.99 3.65 -0.31 2.71 -0.00 -0.18 -4.83 118.94 117.98 1fg2 s TRP 95 Ca 0.51 1.64 0.02 0.00 -0.00 0.00 0.00 56.10 58.26 1fg2 s TRP 95 Cb -0.11 -3.22 0.08 0.00 -0.00 0.00 0.00 33.47 30.22 1fg2 s TRP 95 CO 0.22 -0.41 0.00 0.34 -0.00 0.00 0.00 176.95 177.10 1fg2 s ASP 96 N 0.04 4.74 0.63 5.86 -1.08 -1.26 -4.75 116.67 120.84 1fg2 s ASP 96 Ca 0.49 -1.72 0.31 0.00 -0.52 0.00 0.00 52.55 51.11 1fg2 s ASP 96 Cb -0.27 -1.64 1.68 0.00 -1.46 0.00 0.00 42.92 41.22 1fg2 s ASP 96 CO 0.33 -0.31 2.01 0.08 0.52 0.00 0.00 175.17 177.80 1fg2 h ARG 97 N 7.79 0.00 -0.18 4.34 0.11 -1.94 -0.15 114.38 124.36 1fg2 h ARG 97 Ca -0.13 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.95 1fg2 h ARG 97 Cb 1.04 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.12 1fg2 h ARG 97 CO 0.52 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.34 1fg2 n ASP 98 N -3.37 1.55 0.00 0.08 9.92 -1.26 -4.72 116.55 118.75 1fg2 n ASP 98 Ca 0.01 -1.74 0.00 0.00 -0.53 0.00 0.00 54.79 52.54 1fg2 n ASP 98 Cb 0.40 -0.12 0.00 0.00 -0.64 0.00 0.00 41.12 40.77 1fg2 n ASP 98 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56