#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 0.81 -0.16 9.51 -2.07 -1.26 -4.61 119.66 121.88 1fg2 s GLN 2 Ca 0.00 0.47 -0.06 0.00 -1.82 0.00 0.00 55.36 53.94 1fg2 s GLN 2 Cb 0.00 0.39 -0.04 0.00 -1.09 0.00 0.00 33.01 32.27 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 -0.46 3.78 0.13 9.60 1.02 -0.73 -4.95 119.74 128.14 1fg2 s LYS 3 Ca -0.06 -0.35 -0.30 0.00 0.02 0.00 0.00 55.97 55.28 1fg2 s LYS 3 Cb -0.03 -3.13 -0.06 0.00 -0.52 0.00 0.00 37.83 34.09 1fg2 s LYS 3 CO 0.04 0.36 1.03 -0.08 -0.92 0.00 0.00 175.35 175.79 1fg2 s THR 4 N 0.10 4.21 0.43 2.17 -1.32 -1.26 -2.76 115.64 117.21 1fg2 s THR 4 Ca 0.04 1.84 -0.25 0.00 -1.21 0.00 0.00 61.69 62.11 1fg2 s THR 4 Cb -0.12 -4.18 -0.08 0.00 -1.51 0.00 0.00 72.50 66.61 1fg2 s THR 4 CO 0.01 0.29 1.27 -2.16 -2.21 0.00 0.00 174.62 171.82 1fg2 s PRO 5 N -0.07 3.86 -0.20 7.08 0.04 -1.26 -4.62 135.00 139.82 1fg2 s PRO 5 Ca 0.49 2.08 -0.07 0.00 0.04 0.00 0.00 61.00 63.53 1fg2 s PRO 5 Cb -0.26 -2.65 -0.04 0.00 0.04 0.00 0.00 34.50 31.59 1fg2 s PRO 5 CO 0.32 -0.55 0.05 -0.65 0.04 0.00 0.00 177.00 176.21 1fg2 s GLN 6 N -2.38 3.84 0.02 4.56 -1.52 -0.37 -4.96 119.66 118.86 1fg2 s GLN 6 Ca 0.59 -0.41 0.05 0.00 -1.95 0.00 0.00 55.36 53.65 1fg2 s GLN 6 Cb -0.36 -3.22 -0.03 0.00 -0.22 0.00 0.00 33.01 29.18 1fg2 s GLN 6 CO 0.46 0.12 -0.13 0.42 -0.25 0.00 0.00 175.29 175.91 1fg2 s ILE 7 N 0.79 3.19 -0.03 1.08 1.09 -1.26 -1.58 121.20 124.48 1fg2 s ILE 7 Ca 0.03 -0.98 -0.00 0.00 -1.10 0.00 0.00 60.65 58.60 1fg2 s ILE 7 Cb -0.14 -2.36 0.03 0.00 -1.06 0.00 0.00 42.46 38.93 1fg2 s ILE 7 CO 0.02 0.37 0.01 -1.10 -0.10 0.00 0.00 174.94 174.15 1fg2 s GLN 8 N -1.41 0.23 -0.27 2.79 -0.21 -0.35 -4.98 119.66 115.46 1fg2 s GLN 8 Ca 0.16 0.13 0.00 0.00 0.02 0.00 0.00 55.36 55.67 1fg2 s GLN 8 Cb -0.11 -0.49 0.05 0.00 1.00 0.00 0.00 33.01 33.46 1fg2 s GLN 8 CO 0.06 -0.18 -0.07 0.08 -2.12 0.00 0.00 175.29 173.07 1fg2 s VAL 9 N 1.23 2.59 0.12 1.09 1.01 -1.26 -0.39 120.40 124.80 1fg2 s VAL 9 Ca -0.07 -1.37 -0.14 0.00 0.00 0.00 0.00 61.98 60.40 1fg2 s VAL 9 Cb -0.13 -2.44 0.02 0.00 0.00 0.00 0.00 36.38 33.83 1fg2 s VAL 9 CO -0.02 0.03 0.34 -0.72 0.00 0.00 0.00 175.10 174.73 1fg2 s TYR 10 N 1.21 -0.06 0.19 5.22 1.13 -0.46 -4.31 117.35 120.28 1fg2 s TYR 10 Ca -0.05 -0.29 -0.11 0.00 -1.41 0.00 0.00 57.07 55.20 1fg2 s TYR 10 Cb -0.19 0.16 -0.07 0.00 -1.10 0.00 0.00 41.96 40.76 1fg2 s TYR 10 CO -0.04 -0.67 0.54 -1.54 -2.51 0.00 0.00 175.55 171.33 1fg2 s SER 11 N -2.83 6.71 0.09 -0.18 1.04 -1.26 0.12 113.70 117.37 1fg2 s SER 11 Ca 0.05 0.98 -0.20 0.00 0.48 0.00 0.00 55.95 57.25 1fg2 s SER 11 Cb 0.03 -2.25 -0.10 0.00 0.10 0.00 0.00 66.02 63.80 1fg2 s SER 11 CO -0.10 0.01 1.63 -0.09 0.98 0.00 0.00 173.24 175.66 1fg2 h ARG 12 N 3.01 0.26 -6.31 4.02 2.43 -1.17 -3.43 114.38 113.18 1fg2 h ARG 12 Ca -0.48 -0.05 -0.60 0.00 -0.81 0.00 0.00 59.98 58.05 1fg2 h ARG 12 Cb 1.18 -0.04 -0.10 0.00 -0.42 0.00 0.00 29.97 30.58 1fg2 h ARG 12 CO 0.68 0.33 -0.64 -1.01 -1.51 0.00 0.00 179.97 177.82 1fg2 s HIS 13 N -5.56 2.90 0.19 2.20 3.76 -1.26 -5.06 115.29 112.47 1fg2 s HIS 13 Ca -0.14 -0.12 -0.33 0.00 -0.15 0.00 0.00 55.06 54.33 1fg2 s HIS 13 Cb 0.07 -1.40 -0.14 0.00 1.11 0.00 0.00 32.58 32.22 1fg2 s HIS 13 CO 0.70 0.52 1.50 -0.35 -0.85 0.00 0.00 174.74 176.26 1fg2 n PRO 14 N -0.17 2.07 -1.78 8.40 -0.04 -1.26 -4.89 135.00 137.33 1fg2 n PRO 14 Ca -0.09 0.74 -0.39 0.00 -0.04 0.00 0.00 63.50 63.72 1fg2 n PRO 14 Cb 0.55 -2.46 0.04 0.00 -0.04 0.00 0.00 33.50 31.59 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 0.34 3.20 -0.25 0.54 0.04 -1.26 -5.02 135.00 132.59 1fg2 s PRO 15 Ca 0.74 2.26 -0.05 0.00 0.04 0.00 0.00 61.00 64.00 1fg2 s PRO 15 Cb -0.68 -2.30 0.13 0.00 0.04 0.00 0.00 34.50 31.69 1fg2 s PRO 15 CO 0.43 -1.15 0.49 -2.00 0.04 0.00 0.00 177.00 174.80 1fg2 s GLU 16 N -2.85 0.43 0.09 4.56 2.12 -1.26 -5.12 118.70 116.66 1fg2 s GLU 16 Ca 0.70 0.95 -0.36 0.00 0.36 0.00 0.00 54.97 56.63 1fg2 s GLU 16 Cb -0.41 0.23 -0.15 0.00 0.26 0.00 0.00 34.13 34.06 1fg2 s GLU 16 CO 0.49 -0.44 1.46 0.09 -0.54 0.00 0.00 175.26 176.32 1fg2 n ASN 17 N 5.40 2.25 0.00 -1.70 3.02 -1.26 -1.47 115.26 121.50 1fg2 n ASN 17 Ca -0.06 1.10 0.00 0.00 -0.03 0.00 0.00 54.58 55.59 1fg2 n ASN 17 Cb 0.50 -1.27 0.00 0.00 -0.61 0.00 0.00 39.78 38.39 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 2.99 3.00 3.67 7.41 0.00 0.19 -4.98 105.19 117.47 1fg2 n GLY 18 Ca 0.18 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 -0.25 4.28 0.47 1.61 2.20 -0.54 -4.92 119.74 122.58 1fg2 s LYS 19 Ca 0.00 0.91 -0.22 0.00 -0.36 0.00 0.00 55.97 56.30 1fg2 s LYS 19 Cb 0.00 -3.57 -0.09 0.00 -1.51 0.00 0.00 37.83 32.65 1fg2 s LYS 19 CO 0.00 -0.30 0.92 -2.30 -0.36 0.00 0.00 175.35 173.31 1fg2 n PRO 20 N 5.16 1.12 -2.75 4.03 -0.02 -1.26 -4.32 135.00 136.95 1fg2 n PRO 20 Ca 0.03 0.41 -0.06 0.00 -2.02 0.00 0.00 63.50 61.85 1fg2 n PRO 20 Cb 0.49 -1.99 0.00 0.00 -0.02 0.00 0.00 33.50 31.99 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 0.32 -1.16 -4.02 2.55 2.85 0.11 -4.98 115.26 110.93 1fg2 n ASN 21 Ca 0.11 -2.00 -0.23 0.00 -0.11 0.00 0.00 54.58 52.34 1fg2 n ASN 21 Cb 0.42 1.99 -0.16 0.00 1.24 0.00 0.00 39.78 43.26 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 -2.54 1.05 -0.18 -1.44 1.01 -1.26 -1.27 121.20 116.57 1fg2 s ILE 22 Ca 0.12 -0.45 -0.08 0.00 0.00 0.00 0.00 60.65 60.24 1fg2 s ILE 22 Cb -0.02 -0.95 -0.04 0.00 0.01 0.00 0.00 42.46 41.46 1fg2 s ILE 22 CO 0.09 0.33 0.08 -0.22 0.00 0.00 0.00 174.94 175.21 1fg2 s LEU 23 N 0.51 3.91 0.11 2.97 2.96 -0.80 -0.50 118.68 127.83 1fg2 s LEU 23 Ca -0.11 0.13 0.07 0.00 -0.22 0.00 0.00 54.13 54.00 1fg2 s LEU 23 Cb -0.14 -1.99 -0.04 0.00 0.50 0.00 0.00 46.19 44.52 1fg2 s LEU 23 CO 0.03 0.19 -0.07 0.20 -1.32 0.00 0.00 176.35 175.37 1fg2 s ASN 24 N 0.28 4.56 -0.35 3.68 0.01 0.31 -1.67 114.94 121.77 1fg2 s ASN 24 Ca 0.05 -0.35 0.01 0.00 -0.71 0.00 0.00 52.86 51.86 1fg2 s ASN 24 Cb -0.12 -0.92 0.11 0.00 0.41 0.00 0.00 41.25 40.72 1fg2 s ASN 24 CO -0.00 0.17 0.12 0.00 -1.51 0.00 0.00 177.10 175.88 1fg2 s TYR 26 N 1.17 3.24 -0.22 0.00 5.04 0.48 -1.51 117.35 125.55 1fg2 s TYR 26 Ca 0.12 0.65 0.01 0.00 -2.44 0.00 0.00 57.07 55.41 1fg2 s TYR 26 Cb -0.19 -2.88 0.04 0.00 0.35 0.00 0.00 41.96 39.27 1fg2 s TYR 26 CO -0.16 -0.39 -0.14 0.08 -1.34 0.00 0.00 175.55 173.60 1fg2 s VAL 27 N 2.50 2.25 0.35 3.14 1.01 -0.34 -1.22 120.40 128.10 1fg2 s VAL 27 Ca 0.24 -1.20 0.03 0.00 0.00 0.00 0.00 61.98 61.05 1fg2 s VAL 27 Cb -0.15 -2.12 -0.04 0.00 0.00 0.00 0.00 36.38 34.07 1fg2 s VAL 27 CO 0.10 0.28 0.12 0.42 0.00 0.00 0.00 175.10 176.02 1fg2 s THR 28 N 1.23 0.66 -1.58 3.92 -4.23 -0.61 -0.37 115.64 114.66 1fg2 s THR 28 Ca -0.01 -2.00 -0.01 0.00 -1.18 0.00 0.00 61.69 58.50 1fg2 s THR 28 Cb -0.16 -2.52 0.00 0.00 1.34 0.00 0.00 72.50 71.16 1fg2 s THR 28 CO -0.09 0.00 0.07 1.67 -0.54 0.00 0.00 174.62 175.73 1fg2 n GLN 29 N -0.74 -1.87 -4.21 3.99 -0.06 -0.96 -1.23 117.38 112.30 1fg2 n GLN 29 Ca -0.03 0.90 -0.24 0.00 -2.00 0.00 0.00 57.00 55.63 1fg2 n GLN 29 Cb 0.65 -5.46 -0.07 0.00 -4.06 0.00 0.00 30.24 21.30 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 -2.96 2.64 -0.29 3.69 -0.12 -1.08 -4.31 117.98 115.55 1fg2 s PHE 30 Ca 0.03 -0.40 -0.21 0.00 -0.05 0.00 0.00 56.93 56.30 1fg2 s PHE 30 Cb -0.02 -1.56 0.14 0.00 -0.63 0.00 0.00 43.02 40.96 1fg2 s PHE 30 CO 0.04 0.41 1.05 -1.58 -0.05 0.00 0.00 175.22 175.09 1fg2 s HIS 31 N -2.46 -0.47 0.99 3.49 2.46 -1.11 -0.64 115.29 117.55 1fg2 s HIS 31 Ca 0.36 1.06 -0.12 0.00 0.47 0.00 0.00 55.06 56.83 1fg2 s HIS 31 Cb -0.02 0.36 0.19 0.00 -0.13 0.00 0.00 32.58 32.98 1fg2 s HIS 31 CO 0.21 -0.23 1.08 -2.14 -2.47 0.00 0.00 174.74 171.19 1fg2 s PRO 32 N 0.64 0.47 0.63 2.88 0.02 -1.26 -1.77 135.00 136.61 1fg2 s PRO 32 Ca -0.01 0.73 0.40 0.00 0.02 0.00 0.00 61.00 62.14 1fg2 s PRO 32 Cb -0.04 -1.72 2.15 0.00 0.02 0.00 0.00 34.50 34.90 1fg2 s PRO 32 CO -0.10 -2.76 2.29 -1.00 -0.33 0.00 0.00 177.00 175.10 1fg2 h PRO 33 N -1.92 0.00 -6.33 5.54 0.13 -1.99 -3.44 132.00 124.00 1fg2 h PRO 33 Ca -0.54 0.00 -0.54 0.00 -0.87 0.00 0.00 66.00 64.06 1fg2 h PRO 33 Cb 1.31 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.45 1fg2 h PRO 33 CO 0.54 0.01 1.15 -1.58 -0.23 0.00 0.00 178.00 177.89 1fg2 s HIS 34 N -4.15 1.69 -0.14 1.56 2.46 -1.26 -4.97 115.29 110.48 1fg2 s HIS 34 Ca -0.04 -0.12 -0.16 0.00 0.47 0.00 0.00 55.06 55.22 1fg2 s HIS 34 Cb 0.13 -4.09 0.04 0.00 -0.13 0.00 0.00 32.58 28.53 1fg2 s HIS 34 CO 0.46 -4.71 0.43 -1.50 -2.47 0.00 0.00 174.74 166.95 1fg2 s ILE 35 N 4.08 0.01 -0.29 0.89 2.07 -1.26 -4.52 121.20 122.17 1fg2 s ILE 35 Ca 0.81 -0.05 -0.09 0.00 -1.41 0.00 0.00 60.65 59.90 1fg2 s ILE 35 Cb -0.39 -0.62 -0.02 0.00 0.13 0.00 0.00 42.46 41.56 1fg2 s ILE 35 CO 0.36 -0.03 0.13 -1.61 -1.91 0.00 0.00 174.94 171.88 1fg2 s GLU 36 N -0.00 3.46 -0.14 3.50 2.02 -0.31 -4.99 118.70 122.25 1fg2 s GLU 36 Ca -0.02 -0.63 0.01 0.00 0.02 0.00 0.00 54.97 54.36 1fg2 s GLU 36 Cb -0.03 -3.50 -0.00 0.00 0.10 0.00 0.00 34.13 30.70 1fg2 s GLU 36 CO 0.01 -0.34 -0.17 0.42 0.02 0.00 0.00 175.26 175.21 1fg2 s ILE 37 N 1.62 2.59 -0.02 -1.63 1.01 -1.26 -0.95 121.20 122.56 1fg2 s ILE 37 Ca 0.05 -0.81 0.05 0.00 0.00 0.00 0.00 60.65 59.94 1fg2 s ILE 37 Cb -0.16 -2.07 -0.01 0.00 0.01 0.00 0.00 42.46 40.23 1fg2 s ILE 37 CO 0.06 0.53 -0.16 -1.58 0.00 0.00 0.00 174.94 173.79 1fg2 s GLN 38 N 0.59 1.39 -0.07 2.79 0.74 0.32 -4.98 119.66 120.43 1fg2 s GLN 38 Ca -0.10 -0.56 0.01 0.00 0.05 0.00 0.00 55.36 54.76 1fg2 s GLN 38 Cb -0.16 -1.30 -0.03 0.00 1.10 0.00 0.00 33.01 32.62 1fg2 s GLN 38 CO 0.03 0.30 -0.08 -1.64 -0.55 0.00 0.00 175.29 173.36 1fg2 s MET 39 N -0.23 2.78 -0.00 1.67 -1.94 -1.26 0.11 119.30 120.43 1fg2 s MET 39 Ca 0.03 -0.57 0.05 0.00 -1.71 0.00 0.00 55.69 53.49 1fg2 s MET 39 Cb -0.08 -2.58 -0.01 0.00 2.01 0.00 0.00 34.83 34.17 1fg2 s MET 39 CO 0.00 0.62 -0.15 -0.51 -0.01 0.00 0.00 175.02 174.97 1fg2 s LEU 40 N -0.70 2.06 -0.23 -0.03 1.43 0.29 -1.14 118.68 120.35 1fg2 s LEU 40 Ca 0.11 -0.31 0.01 0.00 -1.03 0.00 0.00 54.13 52.90 1fg2 s LEU 40 Cb -0.11 -0.76 0.04 0.00 0.03 0.00 0.00 46.19 45.38 1fg2 s LEU 40 CO 0.01 0.16 -0.11 -0.75 0.23 0.00 0.00 176.35 175.89 1fg2 s LYS 41 N -0.51 2.69 -1.57 1.70 2.20 -0.43 -0.91 119.74 122.90 1fg2 s LYS 41 Ca 0.05 -1.06 -0.12 0.00 -0.36 0.00 0.00 55.97 54.48 1fg2 s LYS 41 Cb -0.06 -2.84 0.10 0.00 -1.51 0.00 0.00 37.83 33.51 1fg2 s LYS 41 CO -0.00 -0.40 0.75 0.09 -0.36 0.00 0.00 175.35 175.42 1fg2 n ASN 42 N 4.58 -2.88 0.00 1.43 3.02 0.40 -1.88 115.26 119.93 1fg2 n ASN 42 Ca -0.17 -0.94 0.00 0.00 -0.03 0.00 0.00 54.58 53.44 1fg2 n ASN 42 Cb 0.46 -3.18 0.00 0.00 -0.61 0.00 0.00 39.78 36.45 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 -1.62 3.11 3.90 7.41 0.00 -1.26 -5.04 105.19 111.69 1fg2 n GLY 43 Ca -0.04 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.65 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 -0.37 3.46 0.17 1.61 2.20 -0.79 -5.02 119.74 121.01 1fg2 s LYS 44 Ca 0.00 -0.30 -0.32 0.00 -0.36 0.00 0.00 55.97 54.99 1fg2 s LYS 44 Cb 0.00 -3.07 -0.11 0.00 -1.51 0.00 0.00 37.83 33.14 1fg2 s LYS 44 CO 0.00 0.65 1.65 0.21 -0.36 0.00 0.00 175.35 177.50 1fg2 s LYS 45 N -2.05 4.18 -0.13 4.03 2.20 -1.26 -1.31 119.74 125.39 1fg2 s LYS 45 Ca 0.29 2.46 -0.29 0.00 -0.36 0.00 0.00 55.97 58.07 1fg2 s LYS 45 Cb -0.13 -3.18 -0.01 0.00 -1.51 0.00 0.00 37.83 33.00 1fg2 s LYS 45 CO 0.20 -0.68 1.13 0.42 -0.36 0.00 0.00 175.35 176.06 1fg2 s ILE 46 N 1.35 4.50 0.00 5.43 1.01 -0.29 -4.87 121.20 128.33 1fg2 s ILE 46 Ca 0.73 1.80 0.00 0.00 0.00 0.00 0.00 60.65 63.18 1fg2 s ILE 46 Cb -0.46 -4.16 0.00 0.00 0.01 0.00 0.00 42.46 37.85 1fg2 s ILE 46 CO 0.32 -0.07 0.36 -0.81 0.00 0.00 0.00 174.94 174.73 1fg2 n PRO 47 N 5.71 0.00 -2.66 2.79 -0.04 -1.26 -4.45 135.00 135.09 1fg2 n PRO 47 Ca 0.11 0.24 -0.43 0.00 -0.04 0.00 0.00 63.50 63.38 1fg2 n PRO 47 Cb 0.47 -0.86 -0.03 0.00 -0.04 0.00 0.00 33.50 33.04 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 -0.71 3.69 -0.11 0.54 2.47 -1.26 -5.00 119.74 119.36 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 -3.90 0.02 0.00 -1.46 0.00 0.00 37.83 32.49 1fg2 s LYS 48 CO 0.00 -1.32 -0.08 0.08 0.16 0.00 0.00 175.35 174.19 1fg2 s VAL 49 N 4.23 1.06 0.18 4.02 1.01 -1.26 -4.68 120.40 124.95 1fg2 s VAL 49 Ca 0.45 -0.33 -0.30 0.00 0.00 0.00 0.00 61.98 61.80 1fg2 s VAL 49 Cb -0.08 -1.06 -0.08 0.00 0.00 0.00 0.00 36.38 35.16 1fg2 s VAL 49 CO 0.30 0.37 1.13 -1.61 0.00 0.00 0.00 175.10 175.28 1fg2 s GLU 50 N 1.57 4.56 -0.12 2.72 0.41 -0.05 -4.92 118.70 122.88 1fg2 s GLU 50 Ca 0.03 1.76 0.00 0.00 -0.41 0.00 0.00 54.97 56.35 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 -0.07 0.02 -0.11 1.41 -0.49 0.00 0.00 175.26 176.03 1fg2 s MET 51 N -0.31 1.84 0.92 1.61 1.75 -1.26 -1.52 119.30 122.33 1fg2 s MET 51 Ca 0.50 -0.39 -0.12 0.00 -1.25 0.00 0.00 55.69 54.43 1fg2 s MET 51 Cb -0.30 -1.74 0.14 0.00 2.84 0.00 0.00 34.83 35.77 1fg2 s MET 51 CO 0.35 -0.20 1.10 -1.54 -0.65 0.00 0.00 175.02 174.08 1fg2 s SER 52 N 1.44 3.31 0.41 1.11 1.04 -0.67 -5.02 113.70 115.32 1fg2 s SER 52 Ca 0.01 1.30 -0.14 0.00 0.48 0.00 0.00 55.95 57.60 1fg2 s SER 52 Cb -0.13 -1.97 -0.08 0.00 0.10 0.00 0.00 66.02 63.94 1fg2 s SER 52 CO -0.07 -2.72 0.83 -1.81 0.98 0.00 0.00 173.24 170.45 1fg2 s ASP 53 N -3.56 6.67 0.19 7.02 1.01 -1.26 -4.77 116.67 121.97 1fg2 s ASP 53 Ca 0.64 1.34 -0.33 0.00 0.71 0.00 0.00 52.55 54.91 1fg2 s ASP 53 Cb -0.17 -2.41 -0.15 0.00 1.01 0.00 0.00 42.92 41.20 1fg2 s ASP 53 CO 0.56 -0.38 1.29 1.15 0.21 0.00 0.00 175.17 178.01 1fg2 n MET 54 N -0.99 1.54 -3.73 8.23 0.00 -1.26 -4.92 117.12 115.99 1fg2 n MET 54 Ca 0.04 0.55 -0.11 0.00 0.00 0.00 0.00 57.70 58.18 1fg2 n MET 54 Cb 0.54 -2.13 -0.07 0.00 0.00 0.00 0.00 33.22 31.56 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 0.19 -0.15 0.08 3.17 0.01 -1.25 -5.06 113.70 110.68 1fg2 s SER 55 Ca 0.72 -0.21 0.02 0.00 1.31 0.00 0.00 55.95 57.80 1fg2 s SER 55 Cb -0.77 0.39 -0.04 0.00 0.21 0.00 0.00 66.02 65.81 1fg2 s SER 55 CO 0.50 -0.67 -0.07 0.72 0.41 0.00 0.00 173.24 174.13 1fg2 s PHE 56 N -2.82 0.82 0.58 2.43 -0.12 -1.26 -1.98 117.98 115.63 1fg2 s PHE 56 Ca -0.03 -0.75 -0.02 0.00 -0.05 0.00 0.00 56.93 56.07 1fg2 s PHE 56 Cb 0.00 -0.48 0.03 0.00 -0.63 0.00 0.00 43.02 41.94 1fg2 s PHE 56 CO -0.05 -0.12 0.84 -1.12 -0.05 0.00 0.00 175.22 174.72 1fg2 s SER 57 N -2.49 5.34 0.00 1.98 0.01 0.55 -4.92 113.70 114.17 1fg2 s SER 57 Ca 0.04 0.32 0.00 0.00 1.31 0.00 0.00 55.95 57.62 1fg2 s SER 57 Cb -0.01 -1.24 0.00 0.00 0.21 0.00 0.00 66.02 64.98 1fg2 s SER 57 CO -0.03 -1.15 0.82 2.29 0.41 0.00 0.00 173.24 175.58 1fg2 n LYS 58 N -2.48 0.00 -0.27 12.44 2.85 -1.26 0.33 118.16 129.77 1fg2 n LYS 58 Ca 0.06 0.33 0.09 0.00 -1.05 0.00 0.00 58.31 57.74 1fg2 n LYS 58 Cb 0.59 -1.61 0.24 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 -1.32 3.44 0.00 -5.58 5.75 -1.26 -4.97 116.55 112.61 1fg2 n ASP 59 Ca 0.00 -1.99 0.00 0.00 -0.01 0.00 0.00 54.79 52.79 1fg2 n ASP 59 Cb 0.11 -0.36 0.00 0.00 -1.03 0.00 0.00 41.12 39.84 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 1.10 0.00 -2.12 2.11 5.03 0.15 -5.03 117.44 118.68 1fg2 n TRP 60 Ca 0.18 0.00 -0.33 0.00 3.03 0.00 0.00 57.50 60.38 1fg2 n TRP 60 Cb 0.53 0.00 0.01 0.00 -1.03 0.00 0.00 31.31 30.81 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 -2.64 5.74 0.31 -0.99 1.04 -1.26 -4.66 113.70 111.24 1fg2 s SER 61 Ca 0.00 1.95 0.03 0.00 0.48 0.00 0.00 55.95 58.41 1fg2 s SER 61 Cb 0.00 -2.55 -0.03 0.00 0.10 0.00 0.00 66.02 63.54 1fg2 s SER 61 CO 0.00 -1.20 0.47 -0.36 0.98 0.00 0.00 173.24 173.13 1fg2 s PHE 62 N -2.21 3.39 0.03 5.02 0.40 0.19 -0.33 117.98 124.48 1fg2 s PHE 62 Ca 0.67 0.09 -0.14 0.00 -0.60 0.00 0.00 56.93 56.95 1fg2 s PHE 62 Cb -0.18 -1.81 0.02 0.00 0.51 0.00 0.00 43.02 41.56 1fg2 s PHE 62 CO 0.33 0.20 0.30 1.52 0.70 0.00 0.00 175.22 178.26 1fg2 s TYR 63 N -2.17 -0.11 -0.05 0.36 1.13 -0.84 -2.27 117.35 113.40 1fg2 s TYR 63 Ca 0.39 0.02 -0.06 0.00 -1.41 0.00 0.00 57.07 56.01 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 0.32 -0.47 0.17 0.42 -2.51 0.00 0.00 175.55 173.48 1fg2 s ILE 64 N -2.27 0.02 -0.18 -3.49 -1.09 0.51 -3.85 121.20 110.84 1fg2 s ILE 64 Ca -0.07 -0.14 -0.02 0.00 -2.23 0.00 0.00 60.65 58.19 1fg2 s ILE 64 Cb -0.02 -0.29 -0.01 0.00 -1.58 0.00 0.00 42.46 40.56 1fg2 s ILE 64 CO -0.02 -0.08 -0.08 -0.22 -1.23 0.00 0.00 174.94 173.32 1fg2 s LEU 65 N -0.20 2.82 -0.03 2.97 2.96 -1.26 -1.20 118.68 124.74 1fg2 s LEU 65 Ca -0.03 -0.36 0.06 0.00 -0.22 0.00 0.00 54.13 53.58 1fg2 s LEU 65 Cb -0.02 -1.68 -0.02 0.00 0.50 0.00 0.00 46.19 44.96 1fg2 s LEU 65 CO 0.01 0.06 -0.19 0.00 -1.32 0.00 0.00 176.35 174.91 1fg2 s ALA 66 N 0.97 2.48 0.19 5.97 0.00 -0.57 -1.67 121.76 129.13 1fg2 s ALA 66 Ca -0.01 -1.05 -0.12 0.00 0.00 0.00 0.00 51.96 50.78 1fg2 s ALA 66 Cb -0.15 -0.79 0.00 0.00 0.00 0.00 0.00 23.12 22.18 1fg2 s ALA 66 CO -0.00 0.55 0.39 -3.38 0.00 0.00 0.00 175.76 173.32 1fg2 s HIS 67 N -0.71 0.26 -0.05 0.00 -3.43 -0.57 0.58 115.29 111.37 1fg2 s HIS 67 Ca 0.11 -0.61 -0.30 0.00 -0.80 0.00 0.00 55.06 53.46 1fg2 s HIS 67 Cb -0.10 0.12 0.08 0.00 -1.43 0.00 0.00 32.58 31.25 1fg2 s HIS 67 CO 0.00 -0.84 0.73 -0.08 -2.00 0.00 0.00 174.74 172.56 1fg2 s THR 68 N -3.96 0.00 0.33 -5.38 -1.32 -0.67 -0.87 115.64 103.77 1fg2 s THR 68 Ca 0.16 0.00 -0.29 0.00 -1.21 0.00 0.00 61.69 60.36 1fg2 s THR 68 Cb 0.01 -1.00 -0.11 0.00 -1.51 0.00 0.00 72.50 69.90 1fg2 s THR 68 CO 0.02 0.00 1.41 -1.61 -2.21 0.00 0.00 174.62 172.22 1fg2 s GLU 69 N -1.51 4.25 -0.13 7.08 0.41 -1.26 -1.91 118.70 125.62 1fg2 s GLU 69 Ca -0.08 2.37 -0.30 0.00 -0.41 0.00 0.00 54.97 56.56 1fg2 s GLU 69 Cb -0.00 -3.04 0.10 0.00 -1.78 0.00 0.00 34.13 29.40 1fg2 s GLU 69 CO 0.05 -0.37 0.85 -0.59 -0.49 0.00 0.00 175.26 174.71 1fg2 s PHE 70 N -0.82 -0.53 -0.27 1.61 -0.71 -0.39 -4.87 117.98 111.99 1fg2 s PHE 70 Ca 0.53 0.98 0.02 0.00 -1.04 0.00 0.00 56.93 57.43 1fg2 s PHE 70 Cb -0.43 0.41 0.07 0.00 -1.21 0.00 0.00 43.02 41.86 1fg2 s PHE 70 CO 0.54 -0.45 -0.05 0.99 -1.34 0.00 0.00 175.22 174.91 1fg2 s THR 71 N -0.91 1.97 0.36 -4.49 2.01 -1.26 0.07 115.64 113.39 1fg2 s THR 71 Ca -0.05 -1.67 -0.28 0.00 0.31 0.00 0.00 61.69 60.00 1fg2 s THR 71 Cb -0.01 -2.21 -0.10 0.00 0.01 0.00 0.00 72.50 70.19 1fg2 s THR 71 CO 0.04 -0.20 1.29 -2.16 -0.69 0.00 0.00 174.62 172.91 1fg2 s PRO 72 N 1.16 4.22 0.29 4.92 0.04 -1.26 -4.75 135.00 139.62 1fg2 s PRO 72 Ca -0.03 2.17 0.09 0.00 0.04 0.00 0.00 61.00 63.27 1fg2 s PRO 72 Cb -0.19 -2.95 -0.06 0.00 0.04 0.00 0.00 34.50 31.34 1fg2 s PRO 72 CO -0.07 -0.28 -0.12 0.95 0.04 0.00 0.00 177.00 177.52 1fg2 s THR 73 N -1.20 2.09 0.19 1.26 -4.23 -1.26 0.56 115.64 113.05 1fg2 s THR 73 Ca 0.52 -2.24 0.31 0.00 -1.18 0.00 0.00 61.69 59.09 1fg2 s THR 73 Cb -0.39 -2.43 0.33 0.00 1.34 0.00 0.00 72.50 71.36 1fg2 s THR 73 CO 0.51 -0.33 1.97 1.05 -0.54 0.00 0.00 174.62 177.28 1fg2 h GLU 74 N 2.22 0.00 0.01 3.99 9.09 -1.97 -3.34 114.58 124.59 1fg2 h GLU 74 Ca -0.40 0.00 -0.28 0.00 0.05 0.00 0.00 59.36 58.73 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 0.09 -1.51 2.41 0.05 0.00 0.00 179.01 180.71 1fg2 n THR 75 N -3.26 1.56 -1.65 -1.06 -1.04 -1.26 -4.96 114.28 102.61 1fg2 n THR 75 Ca -0.00 -0.14 -0.44 0.00 -2.04 0.00 0.00 64.05 61.42 1fg2 n THR 75 Cb 0.32 -1.98 -0.02 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 -4.29 2.32 -4.36 8.00 8.00 -1.25 -5.00 116.55 119.97 1fg2 n ASP 76 Ca -0.35 1.17 -0.32 0.00 0.71 0.00 0.00 54.79 56.00 1fg2 n ASP 76 Cb 0.75 -1.40 -0.15 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 -0.61 2.75 0.22 -3.53 -4.23 -1.26 -4.76 115.64 104.22 1fg2 s THR 77 Ca 0.62 -0.79 0.08 0.00 -1.18 0.00 0.00 61.69 60.42 1fg2 s THR 77 Cb -0.65 -2.10 -0.04 0.00 1.34 0.00 0.00 72.50 71.05 1fg2 s THR 77 CO 0.56 0.55 0.05 -0.31 -0.54 0.00 0.00 174.62 174.93 1fg2 s TYR 78 N 0.01 2.86 0.14 3.99 1.51 -1.26 -0.46 117.35 124.16 1fg2 s TYR 78 Ca -0.06 -0.15 -0.24 0.00 -1.01 0.00 0.00 57.07 55.61 1fg2 s TYR 78 Cb -0.15 -1.32 0.07 0.00 -0.11 0.00 0.00 41.96 40.45 1fg2 s TYR 78 CO 0.05 0.56 0.62 0.00 -1.11 0.00 0.00 175.55 175.66 1fg2 s ALA 79 N -2.02 -1.62 -0.10 3.71 0.00 -0.09 -1.11 121.76 120.53 1fg2 s ALA 79 Ca 0.30 0.55 0.04 0.00 0.00 0.00 0.00 51.96 52.85 1fg2 s ALA 79 Cb -0.08 0.83 0.00 0.00 0.00 0.00 0.00 23.12 23.87 1fg2 s ALA 79 CO 0.21 -0.75 -0.24 0.00 0.00 0.00 0.00 175.76 174.98 1fg2 s ARG 81 N 0.34 3.25 -0.08 0.00 3.52 0.30 -1.36 118.95 124.91 1fg2 s ARG 81 Ca -0.19 -0.71 0.02 0.00 -0.13 0.00 0.00 55.73 54.72 1fg2 s ARG 81 Cb -0.18 -2.75 -0.02 0.00 -1.56 0.00 0.00 34.95 30.44 1fg2 s ARG 81 CO 0.09 -0.08 -0.14 0.08 -0.81 0.00 0.00 175.30 174.44 1fg2 s VAL 82 N 1.09 3.05 -0.16 7.11 1.01 0.97 -0.52 120.40 132.94 1fg2 s VAL 82 Ca 0.00 -0.70 0.01 0.00 0.00 0.00 0.00 61.98 61.29 1fg2 s VAL 82 Cb -0.14 -2.22 0.02 0.00 0.00 0.00 0.00 36.38 34.03 1fg2 s VAL 82 CO -0.03 0.57 -0.19 -0.75 0.00 0.00 0.00 175.10 174.69 1fg2 s LYS 83 N -0.31 2.81 0.01 2.72 2.20 -0.13 -1.08 119.74 125.97 1fg2 s LYS 83 Ca 0.03 -0.77 -0.01 0.00 -0.36 0.00 0.00 55.97 54.86 1fg2 s LYS 83 Cb -0.13 -2.39 -0.01 0.00 -1.51 0.00 0.00 37.83 33.79 1fg2 s LYS 83 CO 0.03 -0.14 -0.00 -1.58 -0.36 0.00 0.00 175.35 173.30 1fg2 s HIS 84 N 1.14 0.16 0.62 4.03 2.46 -1.26 -1.16 115.29 121.28 1fg2 s HIS 84 Ca 0.00 -0.33 0.28 0.00 0.47 0.00 0.00 55.06 55.48 1fg2 s HIS 84 Cb -0.14 -0.12 1.45 0.00 -0.13 0.00 0.00 32.58 33.64 1fg2 s HIS 84 CO -0.08 -0.15 1.85 -0.44 -2.47 0.00 0.00 174.74 173.45 1fg2 h ASP 85 N 5.04 0.00 0.77 9.88 3.32 -1.93 0.15 116.42 133.64 1fg2 h ASP 85 Ca -0.30 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.75 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 0.43 0.00 -0.03 -1.54 -1.72 0.00 0.00 179.24 176.38 1fg2 n SER 86 N -3.39 0.06 -4.19 6.45 3.41 -1.26 -4.78 113.62 109.91 1fg2 n SER 86 Ca 0.05 0.14 -0.32 0.00 -0.26 0.00 0.00 58.87 58.49 1fg2 n SER 86 Cb 0.62 -0.35 -0.17 0.00 -0.26 0.00 0.00 64.21 64.05 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 -2.80 2.96 0.18 4.33 -1.94 0.51 -4.89 119.30 117.65 1fg2 s MET 87 Ca 0.20 -0.85 -0.14 0.00 -1.71 0.00 0.00 55.69 53.20 1fg2 s MET 87 Cb 0.19 -2.29 0.14 0.00 2.01 0.00 0.00 34.83 34.88 1fg2 s MET 87 CO 0.51 0.11 1.76 0.00 -0.01 0.00 0.00 175.02 177.39 1fg2 h ALA 88 N 6.91 0.58 -2.05 3.03 0.00 -1.86 -3.43 119.26 122.44 1fg2 h ALA 88 Ca -0.23 0.05 -0.61 0.00 0.00 0.00 0.00 54.91 54.12 1fg2 h ALA 88 Cb 1.22 0.00 -0.13 0.00 0.00 0.00 0.00 17.79 18.88 1fg2 h ALA 88 CO 0.49 -0.19 -0.70 -1.21 0.00 0.00 0.00 179.25 177.65 1fg2 s GLU 89 N -6.14 1.85 0.22 0.00 0.41 -1.26 -5.07 118.70 108.72 1fg2 s GLU 89 Ca -0.13 -1.81 -0.30 0.00 -0.41 0.00 0.00 54.97 52.32 1fg2 s GLU 89 Cb 0.14 -1.80 -0.09 0.00 -1.78 0.00 0.00 34.13 30.60 1fg2 s GLU 89 CO 0.73 0.22 1.05 -2.14 -0.49 0.00 0.00 175.26 174.63 1fg2 s PRO 90 N -3.60 4.68 0.06 0.39 0.02 -1.26 -4.83 135.00 130.46 1fg2 s PRO 90 Ca 0.32 1.68 -0.11 0.00 0.02 0.00 0.00 61.00 62.90 1fg2 s PRO 90 Cb -0.01 -3.25 -0.06 0.00 0.02 0.00 0.00 34.50 31.20 1fg2 s PRO 90 CO 0.17 0.24 0.41 0.21 -0.33 0.00 0.00 177.00 177.69 1fg2 s LYS 91 N -0.93 3.81 -0.12 5.54 2.20 -0.24 -4.87 119.74 125.14 1fg2 s LYS 91 Ca 0.45 0.26 0.01 0.00 -0.36 0.00 0.00 55.97 56.34 1fg2 s LYS 91 Cb -0.29 -3.06 0.02 0.00 -1.51 0.00 0.00 37.83 32.98 1fg2 s LYS 91 CO 0.36 0.60 -0.16 0.99 -0.36 0.00 0.00 175.35 176.78 1fg2 s THR 92 N -1.30 1.60 -0.07 3.43 2.01 -1.26 -0.02 115.64 120.03 1fg2 s THR 92 Ca 0.30 -0.69 0.05 0.00 0.31 0.00 0.00 61.69 61.66 1fg2 s THR 92 Cb -0.15 -1.47 -0.01 0.00 0.01 0.00 0.00 72.50 70.89 1fg2 s THR 92 CO 0.16 0.46 -0.22 0.54 -0.69 0.00 0.00 174.62 174.87 1fg2 s VAL 93 N 1.10 1.88 0.28 3.82 0.11 -0.47 -4.97 120.40 122.16 1fg2 s VAL 93 Ca -0.03 -0.95 -0.10 0.00 -2.93 0.00 0.00 61.98 57.96 1fg2 s VAL 93 Cb -0.14 -1.61 -0.07 0.00 -1.53 0.00 0.00 36.38 33.03 1fg2 s VAL 93 CO -0.04 0.52 0.62 -0.31 -3.33 0.00 0.00 175.10 172.56 1fg2 s TYR 94 N 0.05 3.42 0.12 1.54 1.51 -1.26 -1.38 117.35 121.36 1fg2 s TYR 94 Ca -0.08 0.95 -0.30 0.00 -1.01 0.00 0.00 57.07 56.62 1fg2 s TYR 94 Cb -0.15 -2.33 -0.06 0.00 -0.11 0.00 0.00 41.96 39.31 1fg2 s TYR 94 CO 0.05 0.16 1.11 -0.46 -1.11 0.00 0.00 175.55 175.30 1fg2 s TRP 95 N -1.97 3.56 -0.31 2.71 -0.00 -0.26 -4.83 118.94 117.84 1fg2 s TRP 95 Ca 0.49 1.53 0.01 0.00 -0.00 0.00 0.00 56.10 58.13 1fg2 s TRP 95 Cb -0.11 -3.29 0.07 0.00 -0.00 0.00 0.00 33.47 30.15 1fg2 s TRP 95 CO 0.23 -0.70 0.01 0.34 -0.00 0.00 0.00 176.95 176.83 1fg2 s ASP 96 N 0.37 4.79 0.63 5.86 -1.08 -1.26 -4.76 116.67 121.22 1fg2 s ASP 96 Ca 0.52 -1.62 0.31 0.00 -0.52 0.00 0.00 52.55 51.24 1fg2 s ASP 96 Cb -0.28 -1.66 1.71 0.00 -1.46 0.00 0.00 42.92 41.22 1fg2 s ASP 96 CO 0.32 -0.31 2.01 0.08 0.52 0.00 0.00 175.17 177.79 1fg2 h ARG 97 N 7.85 0.00 -0.25 4.34 0.11 -1.94 -0.67 114.38 123.83 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 1.04 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.12 1fg2 h ARG 97 CO 0.53 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.35 1fg2 n ASP 98 N -3.28 1.80 0.00 0.08 9.92 -1.26 -4.72 116.55 119.09 1fg2 n ASP 98 Ca 0.01 -1.84 0.00 0.00 -0.53 0.00 0.00 54.79 52.43 1fg2 n ASP 98 Cb 0.38 -0.17 0.00 0.00 -0.64 0.00 0.00 41.12 40.70 1fg2 n ASP 98 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56