#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 0.85 -0.16 9.51 -2.07 -1.26 -4.62 119.66 121.91 1fg2 s GLN 2 Ca 0.00 0.53 -0.06 0.00 -1.82 0.00 0.00 55.36 54.01 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 0.06 0.15 -1.32 0.00 0.00 175.29 173.99 1fg2 s LYS 3 N -0.42 3.76 0.16 9.60 1.02 -0.72 -4.95 119.74 128.20 1fg2 s LYS 3 Ca -0.06 -0.33 -0.30 0.00 0.02 0.00 0.00 55.97 55.30 1fg2 s LYS 3 Cb -0.03 -3.14 -0.07 0.00 -0.52 0.00 0.00 37.83 34.07 1fg2 s LYS 3 CO 0.05 0.40 1.03 -0.08 -0.92 0.00 0.00 175.35 175.82 1fg2 s THR 4 N 0.01 4.12 0.43 2.17 -1.32 -1.26 -2.80 115.64 117.00 1fg2 s THR 4 Ca 0.06 1.84 -0.25 0.00 -1.21 0.00 0.00 61.69 62.13 1fg2 s THR 4 Cb -0.12 -4.17 -0.08 0.00 -1.51 0.00 0.00 72.50 66.61 1fg2 s THR 4 CO 0.01 0.32 1.24 -2.16 -2.21 0.00 0.00 174.62 171.82 1fg2 s PRO 5 N -0.36 3.85 -0.20 7.08 0.04 -1.26 -4.62 135.00 139.53 1fg2 s PRO 5 Ca 0.47 1.99 -0.07 0.00 0.04 0.00 0.00 61.00 63.44 1fg2 s PRO 5 Cb -0.27 -2.60 -0.03 0.00 0.04 0.00 0.00 34.50 31.64 1fg2 s PRO 5 CO 0.33 -0.54 0.04 -0.65 0.04 0.00 0.00 177.00 176.22 1fg2 s GLN 6 N -2.43 3.80 0.03 4.56 -1.52 -0.37 -4.95 119.66 118.78 1fg2 s GLN 6 Ca 0.60 -0.43 0.06 0.00 -1.95 0.00 0.00 55.36 53.64 1fg2 s GLN 6 Cb -0.34 -3.18 -0.03 0.00 -0.22 0.00 0.00 33.01 29.23 1fg2 s GLN 6 CO 0.43 0.11 -0.14 0.42 -0.25 0.00 0.00 175.29 175.86 1fg2 s ILE 7 N 0.78 3.06 -0.03 1.08 1.09 -1.26 -1.46 121.20 124.46 1fg2 s ILE 7 Ca 0.02 -1.08 -0.00 0.00 -1.10 0.00 0.00 60.65 58.50 1fg2 s ILE 7 Cb -0.14 -2.31 0.03 0.00 -1.06 0.00 0.00 42.46 38.98 1fg2 s ILE 7 CO 0.02 0.34 0.01 -1.10 -0.10 0.00 0.00 174.94 174.11 1fg2 s GLN 8 N -1.48 0.20 -0.26 2.79 -0.21 -0.38 -4.98 119.66 115.35 1fg2 s GLN 8 Ca 0.16 0.14 -0.00 0.00 0.02 0.00 0.00 55.36 55.68 1fg2 s GLN 8 Cb -0.11 -0.48 0.04 0.00 1.00 0.00 0.00 33.01 33.47 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 1.26 2.67 0.14 1.09 1.01 -1.26 -0.25 120.40 125.06 1fg2 s VAL 9 Ca -0.07 -1.27 -0.14 0.00 0.00 0.00 0.00 61.98 60.51 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 0.08 0.37 -0.72 0.00 0.00 0.00 175.10 174.81 1fg2 s TYR 10 N 1.25 -0.02 0.21 5.22 1.13 -0.61 -4.32 117.35 120.20 1fg2 s TYR 10 Ca -0.03 -0.33 -0.08 0.00 -1.41 0.00 0.00 57.07 55.22 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 -0.72 0.50 -1.54 -2.51 0.00 0.00 175.55 171.23 1fg2 s SER 11 N -2.86 6.58 0.06 -0.18 1.04 -1.26 0.11 113.70 117.19 1fg2 s SER 11 Ca 0.07 0.81 -0.22 0.00 0.48 0.00 0.00 55.95 57.09 1fg2 s SER 11 Cb 0.02 -2.18 -0.14 0.00 0.10 0.00 0.00 66.02 63.82 1fg2 s SER 11 CO -0.08 -0.05 1.52 -0.09 0.98 0.00 0.00 173.24 175.52 1fg2 h ARG 12 N 2.56 0.18 -6.26 4.02 2.43 -1.20 -3.44 114.38 112.67 1fg2 h ARG 12 Ca -0.47 -0.05 -0.57 0.00 -0.81 0.00 0.00 59.98 58.08 1fg2 h ARG 12 Cb 1.17 -0.02 -0.09 0.00 -0.42 0.00 0.00 29.97 30.61 1fg2 h ARG 12 CO 0.70 0.38 -0.62 -1.01 -1.51 0.00 0.00 179.97 177.91 1fg2 s HIS 13 N -5.16 2.90 0.20 2.20 3.76 -1.26 -5.06 115.29 112.88 1fg2 s HIS 13 Ca -0.14 -0.13 -0.32 0.00 -0.15 0.00 0.00 55.06 54.31 1fg2 s HIS 13 Cb 0.05 -1.36 -0.13 0.00 1.11 0.00 0.00 32.58 32.25 1fg2 s HIS 13 CO 0.70 0.54 1.55 -0.35 -0.85 0.00 0.00 174.74 176.32 1fg2 n PRO 14 N -0.49 2.24 -1.75 8.40 -0.04 -1.26 -4.90 135.00 137.20 1fg2 n PRO 14 Ca -0.08 0.81 -0.39 0.00 -0.04 0.00 0.00 63.50 63.80 1fg2 n PRO 14 Cb 0.56 -2.55 0.04 0.00 -0.04 0.00 0.00 33.50 31.51 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 0.40 3.15 -0.25 0.54 0.04 -1.26 -5.02 135.00 132.59 1fg2 s PRO 15 Ca 0.74 2.28 -0.04 0.00 0.04 0.00 0.00 61.00 64.01 1fg2 s PRO 15 Cb -0.63 -2.28 0.14 0.00 0.04 0.00 0.00 34.50 31.76 1fg2 s PRO 15 CO 0.42 -1.20 0.48 -2.00 0.04 0.00 0.00 177.00 174.74 1fg2 s GLU 16 N -2.88 0.43 0.13 4.56 2.12 -1.26 -5.12 118.70 116.68 1fg2 s GLU 16 Ca 0.71 0.92 -0.35 0.00 0.36 0.00 0.00 54.97 56.61 1fg2 s GLU 16 Cb -0.41 0.19 -0.15 0.00 0.26 0.00 0.00 34.13 34.01 1fg2 s GLU 16 CO 0.49 -0.47 1.40 0.09 -0.54 0.00 0.00 175.26 176.23 1fg2 n ASN 17 N 5.40 2.14 0.00 -1.70 3.02 -1.26 -1.40 115.26 121.46 1fg2 n ASN 17 Ca -0.05 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.61 1fg2 n ASN 17 Cb 0.50 -1.28 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 2.72 2.95 3.67 7.41 0.00 0.18 -4.98 105.19 117.14 1fg2 n GLY 18 Ca 0.17 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.78 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 -0.20 4.29 0.49 1.61 2.20 -0.49 -4.91 119.74 122.72 1fg2 s LYS 19 Ca 0.00 1.00 -0.22 0.00 -0.36 0.00 0.00 55.97 56.39 1fg2 s LYS 19 Cb 0.00 -3.58 -0.09 0.00 -1.51 0.00 0.00 37.83 32.65 1fg2 s LYS 19 CO 0.00 -0.34 0.89 -2.30 -0.36 0.00 0.00 175.35 173.24 1fg2 n PRO 20 N 5.27 1.05 -2.60 4.03 -0.02 -1.26 -4.32 135.00 137.14 1fg2 n PRO 20 Ca 0.04 0.39 -0.05 0.00 -2.02 0.00 0.00 63.50 61.85 1fg2 n PRO 20 Cb 0.49 -1.98 0.01 0.00 -0.02 0.00 0.00 33.50 32.00 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 0.24 -1.19 -4.02 2.55 2.85 0.80 -4.98 115.26 111.51 1fg2 n ASN 21 Ca 0.11 -1.91 -0.23 0.00 -0.11 0.00 0.00 54.58 52.44 1fg2 n ASN 21 Cb 0.43 2.01 -0.16 0.00 1.24 0.00 0.00 39.78 43.29 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 -2.53 0.99 -0.18 -1.44 1.01 -1.26 -1.20 121.20 116.59 1fg2 s ILE 22 Ca 0.10 -0.44 -0.07 0.00 0.00 0.00 0.00 60.65 60.24 1fg2 s ILE 22 Cb -0.02 -0.89 -0.04 0.00 0.01 0.00 0.00 42.46 41.52 1fg2 s ILE 22 CO 0.07 0.31 0.05 -0.22 0.00 0.00 0.00 174.94 175.15 1fg2 s LEU 23 N 0.38 3.75 0.13 2.97 2.96 -0.77 -0.55 118.68 127.56 1fg2 s LEU 23 Ca -0.08 0.06 0.07 0.00 -0.22 0.00 0.00 54.13 53.96 1fg2 s LEU 23 Cb -0.12 -1.94 -0.04 0.00 0.50 0.00 0.00 46.19 44.59 1fg2 s LEU 23 CO 0.02 0.18 -0.04 0.20 -1.32 0.00 0.00 176.35 175.39 1fg2 s ASN 24 N 0.33 4.68 -0.30 3.68 0.01 0.31 -1.52 114.94 122.13 1fg2 s ASN 24 Ca 0.02 -0.34 -0.01 0.00 -0.71 0.00 0.00 52.86 51.82 1fg2 s ASN 24 Cb -0.12 -0.99 0.09 0.00 0.41 0.00 0.00 41.25 40.64 1fg2 s ASN 24 CO 0.00 0.14 0.08 0.00 -1.51 0.00 0.00 177.10 175.82 1fg2 s TYR 26 N 1.61 3.24 -0.21 0.00 5.04 0.65 -1.08 117.35 126.60 1fg2 s TYR 26 Ca 0.08 0.46 0.00 0.00 -2.44 0.00 0.00 57.07 55.17 1fg2 s TYR 26 Cb -0.17 -2.71 0.02 0.00 0.35 0.00 0.00 41.96 39.46 1fg2 s TYR 26 CO -0.22 -0.32 -0.13 0.08 -1.34 0.00 0.00 175.55 173.62 1fg2 s VAL 27 N 2.24 2.43 0.34 3.14 1.01 -0.42 -1.24 120.40 127.90 1fg2 s VAL 27 Ca 0.18 -1.02 0.03 0.00 0.00 0.00 0.00 61.98 61.18 1fg2 s VAL 27 Cb -0.16 -2.16 -0.04 0.00 0.00 0.00 0.00 36.38 34.03 1fg2 s VAL 27 CO 0.10 0.35 0.13 0.42 0.00 0.00 0.00 175.10 176.10 1fg2 s THR 28 N 1.29 0.60 -1.52 3.92 -4.23 -0.54 -0.53 115.64 114.63 1fg2 s THR 28 Ca 0.02 -2.00 -0.02 0.00 -1.18 0.00 0.00 61.69 58.50 1fg2 s THR 28 Cb -0.15 -2.52 0.00 0.00 1.34 0.00 0.00 72.50 71.17 1fg2 s THR 28 CO -0.08 0.00 0.29 1.67 -0.54 0.00 0.00 174.62 175.96 1fg2 n GLN 29 N -0.70 -3.07 -4.28 3.99 -0.06 -0.96 -1.23 117.38 111.06 1fg2 n GLN 29 Ca -0.02 0.88 -0.24 0.00 -2.00 0.00 0.00 57.00 55.61 1fg2 n GLN 29 Cb 0.65 -5.50 -0.08 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 -3.04 2.59 -0.29 3.69 -0.12 -1.08 -4.29 117.98 115.45 1fg2 s PHE 30 Ca 0.14 -0.43 -0.22 0.00 -0.05 0.00 0.00 56.93 56.38 1fg2 s PHE 30 Cb -0.06 -1.53 0.14 0.00 -0.63 0.00 0.00 43.02 40.93 1fg2 s PHE 30 CO 0.18 0.44 1.06 -1.58 -0.05 0.00 0.00 175.22 175.27 1fg2 s HIS 31 N -2.50 -0.45 1.02 3.49 2.46 -1.12 -0.74 115.29 117.45 1fg2 s HIS 31 Ca 0.35 1.03 -0.12 0.00 0.47 0.00 0.00 55.06 56.79 1fg2 s HIS 31 Cb -0.01 0.36 0.20 0.00 -0.13 0.00 0.00 32.58 33.01 1fg2 s HIS 31 CO 0.20 -0.22 1.08 -2.14 -2.47 0.00 0.00 174.74 171.19 1fg2 s PRO 32 N 0.57 0.25 0.62 2.88 0.02 -1.26 -1.75 135.00 136.32 1fg2 s PRO 32 Ca -0.00 0.64 0.39 0.00 0.02 0.00 0.00 61.00 62.04 1fg2 s PRO 32 Cb -0.05 -1.71 2.05 0.00 0.02 0.00 0.00 34.50 34.82 1fg2 s PRO 32 CO -0.10 -2.89 2.26 -1.00 -0.33 0.00 0.00 177.00 174.94 1fg2 h PRO 33 N -2.01 0.00 -6.34 5.54 0.13 -1.99 -3.44 132.00 123.90 1fg2 h PRO 33 Ca -0.55 0.00 -0.54 0.00 -0.87 0.00 0.00 66.00 64.04 1fg2 h PRO 33 Cb 1.32 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.46 1fg2 h PRO 33 CO 0.55 0.02 1.14 -1.58 -0.23 0.00 0.00 178.00 177.89 1fg2 s HIS 34 N -4.13 1.76 -0.15 1.56 2.46 -1.26 -4.96 115.29 110.57 1fg2 s HIS 34 Ca -0.04 -0.07 -0.16 0.00 0.47 0.00 0.00 55.06 55.26 1fg2 s HIS 34 Cb 0.13 -4.07 0.04 0.00 -0.13 0.00 0.00 32.58 28.55 1fg2 s HIS 34 CO 0.47 -4.60 0.45 -1.50 -2.47 0.00 0.00 174.74 167.09 1fg2 s ILE 35 N 3.95 0.01 -0.29 0.89 2.07 -1.26 -4.53 121.20 122.04 1fg2 s ILE 35 Ca 0.80 -0.05 -0.08 0.00 -1.41 0.00 0.00 60.65 59.90 1fg2 s ILE 35 Cb -0.39 -0.65 -0.01 0.00 0.13 0.00 0.00 42.46 41.54 1fg2 s ILE 35 CO 0.35 -0.03 0.11 -1.61 -1.91 0.00 0.00 174.94 171.85 1fg2 s GLU 36 N -0.00 3.36 -0.14 3.50 2.02 -0.41 -4.99 118.70 122.04 1fg2 s GLU 36 Ca -0.02 -0.68 0.01 0.00 0.02 0.00 0.00 54.97 54.29 1fg2 s GLU 36 Cb -0.03 -3.44 -0.00 0.00 0.10 0.00 0.00 34.13 30.76 1fg2 s GLU 36 CO 0.01 -0.35 -0.16 0.42 0.02 0.00 0.00 175.26 175.20 1fg2 s ILE 37 N 1.58 2.70 -0.02 -1.63 1.01 -1.26 -0.72 121.20 122.86 1fg2 s ILE 37 Ca 0.05 -0.77 0.04 0.00 0.00 0.00 0.00 60.65 59.97 1fg2 s ILE 37 Cb -0.16 -2.13 -0.01 0.00 0.01 0.00 0.00 42.46 40.17 1fg2 s ILE 37 CO 0.04 0.52 -0.15 -1.58 0.00 0.00 0.00 174.94 173.77 1fg2 s GLN 38 N 0.65 1.34 -0.07 2.79 0.74 0.18 -4.99 119.66 120.31 1fg2 s GLN 38 Ca -0.08 -0.54 0.02 0.00 0.05 0.00 0.00 55.36 54.81 1fg2 s GLN 38 Cb -0.16 -1.25 -0.03 0.00 1.10 0.00 0.00 33.01 32.67 1fg2 s GLN 38 CO 0.02 0.29 -0.10 -1.64 -0.55 0.00 0.00 175.29 173.31 1fg2 s MET 39 N -0.21 2.74 -0.00 1.67 -1.94 -1.26 0.11 119.30 120.40 1fg2 s MET 39 Ca 0.03 -0.61 0.05 0.00 -1.71 0.00 0.00 55.69 53.45 1fg2 s MET 39 Cb -0.07 -2.53 -0.01 0.00 2.01 0.00 0.00 34.83 34.22 1fg2 s MET 39 CO 0.00 0.60 -0.16 -0.51 -0.01 0.00 0.00 175.02 174.94 1fg2 s LEU 40 N -0.65 2.05 -0.21 -0.03 1.43 0.26 -0.99 118.68 120.53 1fg2 s LEU 40 Ca 0.10 -0.31 -0.01 0.00 -1.03 0.00 0.00 54.13 52.88 1fg2 s LEU 40 Cb -0.11 -0.81 0.02 0.00 0.03 0.00 0.00 46.19 45.31 1fg2 s LEU 40 CO 0.01 0.18 -0.13 -0.75 0.23 0.00 0.00 176.35 175.90 1fg2 s LYS 41 N -0.48 3.04 -1.66 1.70 2.20 -0.39 -1.00 119.74 123.14 1fg2 s LYS 41 Ca 0.06 -0.82 -0.15 0.00 -0.36 0.00 0.00 55.97 54.70 1fg2 s LYS 41 Cb -0.06 -2.78 0.13 0.00 -1.51 0.00 0.00 37.83 33.60 1fg2 s LYS 41 CO -0.00 -0.26 0.68 0.09 -0.36 0.00 0.00 175.35 175.50 1fg2 n ASN 42 N 4.67 -2.55 0.00 1.43 3.02 0.26 -1.64 115.26 120.46 1fg2 n ASN 42 Ca -0.19 -1.03 0.00 0.00 -0.03 0.00 0.00 54.58 53.33 1fg2 n ASN 42 Cb 0.49 -2.70 0.00 0.00 -0.61 0.00 0.00 39.78 36.96 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 -1.54 3.10 3.91 7.41 0.00 -1.26 -5.04 105.19 111.77 1fg2 n GLY 43 Ca -0.01 0.00 -0.31 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 -0.36 3.51 0.17 1.61 2.20 -0.65 -5.01 119.74 121.21 1fg2 s LYS 44 Ca 0.00 -0.31 -0.31 0.00 -0.36 0.00 0.00 55.97 54.98 1fg2 s LYS 44 Cb 0.00 -2.95 -0.10 0.00 -1.51 0.00 0.00 37.83 33.27 1fg2 s LYS 44 CO 0.00 0.54 1.55 0.21 -0.36 0.00 0.00 175.35 177.29 1fg2 s LYS 45 N -2.65 4.22 -0.12 4.03 2.20 -1.26 -1.26 119.74 124.91 1fg2 s LYS 45 Ca 0.37 2.34 -0.30 0.00 -0.36 0.00 0.00 55.97 58.03 1fg2 s LYS 45 Cb -0.12 -3.15 -0.01 0.00 -1.51 0.00 0.00 37.83 33.03 1fg2 s LYS 45 CO 0.27 -0.58 1.06 0.42 -0.36 0.00 0.00 175.35 176.16 1fg2 s ILE 46 N 1.03 4.65 0.00 5.43 1.01 -0.17 -4.87 121.20 128.28 1fg2 s ILE 46 Ca 0.69 1.94 0.00 0.00 0.00 0.00 0.00 60.65 63.27 1fg2 s ILE 46 Cb -0.43 -4.25 0.00 0.00 0.01 0.00 0.00 42.46 37.79 1fg2 s ILE 46 CO 0.32 -0.03 0.31 -0.81 0.00 0.00 0.00 174.94 174.74 1fg2 n PRO 47 N 5.29 0.00 -2.61 2.79 -0.04 -1.26 -4.46 135.00 134.70 1fg2 n PRO 47 Ca 0.10 0.20 -0.43 0.00 -0.04 0.00 0.00 63.50 63.32 1fg2 n PRO 47 Cb 0.48 -0.81 -0.02 0.00 -0.04 0.00 0.00 33.50 33.10 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 -0.63 3.73 -0.11 0.54 2.47 -1.26 -5.00 119.74 119.48 1fg2 s LYS 48 Ca 0.00 0.57 -0.00 0.00 -1.56 0.00 0.00 55.97 54.98 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 -1.35 -0.08 0.08 0.16 0.00 0.00 175.35 174.15 1fg2 s VAL 49 N 4.38 1.07 0.21 4.02 1.01 -1.26 -4.69 120.40 125.15 1fg2 s VAL 49 Ca 0.47 -0.33 -0.30 0.00 0.00 0.00 0.00 61.98 61.83 1fg2 s VAL 49 Cb -0.07 -1.07 -0.08 0.00 0.00 0.00 0.00 36.38 35.15 1fg2 s VAL 49 CO 0.31 0.37 1.10 -1.61 0.00 0.00 0.00 175.10 175.27 1fg2 s GLU 50 N 1.60 4.61 -0.10 2.72 0.41 -0.19 -4.91 118.70 122.84 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 -3.24 0.02 0.00 -1.78 0.00 0.00 34.13 29.00 1fg2 s GLU 50 CO -0.07 0.12 -0.08 1.41 -0.49 0.00 0.00 175.26 176.14 1fg2 s MET 51 N -0.74 1.51 0.95 1.61 1.75 -1.26 -1.44 119.30 121.67 1fg2 s MET 51 Ca 0.48 -0.28 -0.12 0.00 -1.25 0.00 0.00 55.69 54.52 1fg2 s MET 51 Cb -0.30 -1.49 0.16 0.00 2.84 0.00 0.00 34.83 36.04 1fg2 s MET 51 CO 0.37 -0.19 1.11 -1.54 -0.65 0.00 0.00 175.02 174.12 1fg2 s SER 52 N 1.42 3.12 0.37 1.11 1.04 -0.80 -5.02 113.70 114.94 1fg2 s SER 52 Ca -0.01 1.11 -0.12 0.00 0.48 0.00 0.00 55.95 57.41 1fg2 s SER 52 Cb -0.13 -1.75 -0.07 0.00 0.10 0.00 0.00 66.02 64.17 1fg2 s SER 52 CO -0.05 -2.81 0.76 -1.81 0.98 0.00 0.00 173.24 170.31 1fg2 s ASP 53 N -3.72 6.62 0.17 7.02 1.01 -1.26 -4.77 116.67 121.74 1fg2 s ASP 53 Ca 0.64 1.19 -0.33 0.00 0.71 0.00 0.00 52.55 54.76 1fg2 s ASP 53 Cb -0.17 -2.34 -0.15 0.00 1.01 0.00 0.00 42.92 41.27 1fg2 s ASP 53 CO 0.56 -0.33 1.33 1.15 0.21 0.00 0.00 175.17 178.09 1fg2 n MET 54 N -0.94 1.57 -3.75 8.23 0.00 -1.26 -4.92 117.12 116.04 1fg2 n MET 54 Ca 0.03 0.56 -0.12 0.00 0.00 0.00 0.00 57.70 58.17 1fg2 n MET 54 Cb 0.54 -2.18 -0.07 0.00 0.00 0.00 0.00 33.22 31.51 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 0.32 -0.14 0.08 3.17 0.01 -1.25 -5.07 113.70 110.83 1fg2 s SER 55 Ca 0.75 -0.18 0.03 0.00 1.31 0.00 0.00 55.95 57.85 1fg2 s SER 55 Cb -0.79 0.36 -0.03 0.00 0.21 0.00 0.00 66.02 65.77 1fg2 s SER 55 CO 0.48 -0.62 -0.08 0.72 0.41 0.00 0.00 173.24 174.15 1fg2 s PHE 56 N -2.57 0.89 0.55 2.43 -0.12 -1.26 -1.94 117.98 115.97 1fg2 s PHE 56 Ca -0.05 -0.70 -0.02 0.00 -0.05 0.00 0.00 56.93 56.11 1fg2 s PHE 56 Cb -0.01 -0.51 0.02 0.00 -0.63 0.00 0.00 43.02 41.90 1fg2 s PHE 56 CO -0.03 -0.08 0.81 -1.12 -0.05 0.00 0.00 175.22 174.74 1fg2 s SER 57 N -2.41 5.42 0.00 1.98 0.01 0.59 -4.92 113.70 114.37 1fg2 s SER 57 Ca 0.03 0.28 0.00 0.00 1.31 0.00 0.00 55.95 57.58 1fg2 s SER 57 Cb -0.02 -1.26 0.00 0.00 0.21 0.00 0.00 66.02 64.95 1fg2 s SER 57 CO -0.02 -1.07 0.79 2.29 0.41 0.00 0.00 173.24 175.64 1fg2 n LYS 58 N -2.40 0.00 -0.20 12.44 2.85 -1.26 0.52 118.16 130.11 1fg2 n LYS 58 Ca 0.05 0.31 0.09 0.00 -1.05 0.00 0.00 58.31 57.71 1fg2 n LYS 58 Cb 0.59 -1.60 0.19 0.00 -0.65 0.00 0.00 35.03 33.56 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 -1.29 3.16 0.00 -5.58 5.75 -1.26 -4.96 116.55 112.36 1fg2 n ASP 59 Ca 0.00 -1.92 0.00 0.00 -0.01 0.00 0.00 54.79 52.86 1fg2 n ASP 59 Cb 0.10 -0.26 0.00 0.00 -1.03 0.00 0.00 41.12 39.93 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 1.04 0.00 -2.27 2.11 5.03 0.18 -5.04 117.44 118.49 1fg2 n TRP 60 Ca 0.16 0.00 -0.34 0.00 3.03 0.00 0.00 57.50 60.35 1fg2 n TRP 60 Cb 0.50 0.00 -0.00 0.00 -1.03 0.00 0.00 31.31 30.77 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 -2.37 5.88 0.29 -0.99 1.04 -1.26 -4.65 113.70 111.63 1fg2 s SER 61 Ca 0.00 2.01 0.01 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 63.52 1fg2 s SER 61 CO 0.00 -1.10 0.46 -0.36 0.98 0.00 0.00 173.24 173.22 1fg2 s PHE 62 N -2.01 3.48 0.02 5.02 0.40 0.08 -0.30 117.98 124.66 1fg2 s PHE 62 Ca 0.69 0.25 -0.12 0.00 -0.60 0.00 0.00 56.93 57.15 1fg2 s PHE 62 Cb -0.20 -1.80 0.01 0.00 0.51 0.00 0.00 43.02 41.55 1fg2 s PHE 62 CO 0.28 0.26 0.25 1.52 0.70 0.00 0.00 175.22 178.23 1fg2 s TYR 63 N -2.13 -0.06 -0.03 0.36 1.13 -0.82 -2.28 117.35 113.53 1fg2 s TYR 63 Ca 0.38 -0.01 -0.04 0.00 -1.41 0.00 0.00 57.07 55.98 1fg2 s TYR 63 Cb -0.10 0.04 0.01 0.00 -1.10 0.00 0.00 41.96 40.81 1fg2 s TYR 63 CO 0.33 -0.41 0.11 0.42 -2.51 0.00 0.00 175.55 173.49 1fg2 s ILE 64 N -1.93 0.02 -0.19 -3.49 -1.09 0.31 -3.84 121.20 110.99 1fg2 s ILE 64 Ca -0.10 -0.19 -0.02 0.00 -2.23 0.00 0.00 60.65 58.11 1fg2 s ILE 64 Cb -0.04 -0.23 -0.01 0.00 -1.58 0.00 0.00 42.46 40.61 1fg2 s ILE 64 CO 0.00 -0.10 -0.08 -0.22 -1.23 0.00 0.00 174.94 173.31 1fg2 s LEU 65 N -0.30 2.80 -0.02 2.97 2.96 -1.26 -1.29 118.68 124.54 1fg2 s LEU 65 Ca -0.04 -0.38 0.04 0.00 -0.22 0.00 0.00 54.13 53.53 1fg2 s LEU 65 Cb -0.03 -1.68 -0.03 0.00 0.50 0.00 0.00 46.19 44.95 1fg2 s LEU 65 CO 0.00 0.04 -0.12 0.00 -1.32 0.00 0.00 176.35 174.96 1fg2 s ALA 66 N 1.09 2.79 0.20 5.97 0.00 -0.24 -1.90 121.76 129.67 1fg2 s ALA 66 Ca 0.01 -1.02 -0.12 0.00 0.00 0.00 0.00 51.96 50.82 1fg2 s ALA 66 Cb -0.15 -1.00 0.00 0.00 0.00 0.00 0.00 23.12 21.97 1fg2 s ALA 66 CO -0.01 0.58 0.40 -3.38 0.00 0.00 0.00 175.76 173.35 1fg2 s HIS 67 N -0.86 0.25 -0.01 0.00 -3.43 -0.52 0.39 115.29 111.10 1fg2 s HIS 67 Ca 0.14 -0.61 -0.29 0.00 -0.80 0.00 0.00 55.06 53.50 1fg2 s HIS 67 Cb -0.11 0.13 0.08 0.00 -1.43 0.00 0.00 32.58 31.25 1fg2 s HIS 67 CO 0.04 -0.85 0.71 -0.08 -2.00 0.00 0.00 174.74 172.56 1fg2 s THR 68 N -3.96 0.00 0.31 -5.38 -1.32 -0.58 -1.02 115.64 103.70 1fg2 s THR 68 Ca 0.17 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 -0.10 0.00 -1.51 0.00 0.00 72.50 69.90 1fg2 s THR 68 CO 0.02 0.00 1.40 -1.61 -2.21 0.00 0.00 174.62 172.22 1fg2 s GLU 69 N -1.83 4.27 -0.10 7.08 0.41 -1.26 -1.84 118.70 125.41 1fg2 s GLU 69 Ca -0.06 2.33 -0.30 0.00 -0.41 0.00 0.00 54.97 56.53 1fg2 s GLU 69 Cb -0.00 -3.06 0.09 0.00 -1.78 0.00 0.00 34.13 29.38 1fg2 s GLU 69 CO 0.03 -0.35 0.82 -0.59 -0.49 0.00 0.00 175.26 174.67 1fg2 s PHE 70 N -0.73 -0.54 -0.27 1.61 -0.71 -0.34 -4.87 117.98 112.11 1fg2 s PHE 70 Ca 0.54 0.95 0.03 0.00 -1.04 0.00 0.00 56.93 57.40 1fg2 s PHE 70 Cb -0.42 0.42 0.07 0.00 -1.21 0.00 0.00 43.02 41.88 1fg2 s PHE 70 CO 0.52 -0.49 -0.06 0.99 -1.34 0.00 0.00 175.22 174.84 1fg2 s THR 71 N -1.10 2.04 0.35 -4.49 2.01 -1.26 -0.14 115.64 113.05 1fg2 s THR 71 Ca -0.07 -1.71 -0.28 0.00 0.31 0.00 0.00 61.69 59.94 1fg2 s THR 71 Cb -0.00 -2.26 -0.10 0.00 0.01 0.00 0.00 72.50 70.14 1fg2 s THR 71 CO 0.06 -0.19 1.29 -2.16 -0.69 0.00 0.00 174.62 172.93 1fg2 s PRO 72 N 1.13 4.29 0.30 4.92 0.04 -1.26 -4.75 135.00 139.66 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 -3.00 -0.06 0.00 0.04 0.00 0.00 34.50 31.28 1fg2 s PRO 72 CO -0.06 -0.23 -0.11 0.95 0.04 0.00 0.00 177.00 177.59 1fg2 s THR 73 N -1.17 2.05 0.11 1.26 -4.23 -1.26 0.47 115.64 112.86 1fg2 s THR 73 Ca 0.50 -2.22 0.29 0.00 -1.18 0.00 0.00 61.69 59.09 1fg2 s THR 73 Cb -0.39 -2.46 0.32 0.00 1.34 0.00 0.00 72.50 71.32 1fg2 s THR 73 CO 0.51 -0.31 1.91 1.05 -0.54 0.00 0.00 174.62 177.25 1fg2 h GLU 74 N 2.20 0.00 0.00 3.99 9.09 -1.97 -3.34 114.58 124.55 1fg2 h GLU 74 Ca -0.41 0.00 -0.20 0.00 0.05 0.00 0.00 59.36 58.81 1fg2 h GLU 74 Cb 1.24 0.00 -0.03 0.00 -1.65 0.00 0.00 28.75 28.31 1fg2 h GLU 74 CO 0.67 0.09 -1.16 2.41 0.05 0.00 0.00 179.01 181.07 1fg2 n THR 75 N -3.23 1.51 -1.60 -1.06 -1.04 -1.26 -4.96 114.28 102.64 1fg2 n THR 75 Ca 0.00 0.01 -0.45 0.00 -2.04 0.00 0.00 64.05 61.57 1fg2 n THR 75 Cb 0.36 -2.10 -0.02 0.00 -1.82 0.00 0.00 70.33 66.75 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 -4.46 1.57 -4.36 8.00 8.00 -1.26 -5.00 116.55 119.05 1fg2 n ASP 76 Ca -0.28 1.17 -0.32 0.00 0.71 0.00 0.00 54.79 56.06 1fg2 n ASP 76 Cb 0.61 -1.30 -0.15 0.00 -0.02 0.00 0.00 41.12 40.26 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 -0.74 2.68 0.24 -3.53 -4.23 -1.26 -4.76 115.64 104.04 1fg2 s THR 77 Ca 0.63 -0.83 0.09 0.00 -1.18 0.00 0.00 61.69 60.40 1fg2 s THR 77 Cb -0.72 -2.06 -0.04 0.00 1.34 0.00 0.00 72.50 71.02 1fg2 s THR 77 CO 0.57 0.56 0.03 -0.31 -0.54 0.00 0.00 174.62 174.94 1fg2 s TYR 78 N -0.13 2.80 0.16 3.99 1.51 -1.26 -0.57 117.35 123.86 1fg2 s TYR 78 Ca -0.03 -0.18 -0.23 0.00 -1.01 0.00 0.00 57.07 55.62 1fg2 s TYR 78 Cb -0.14 -1.27 0.06 0.00 -0.11 0.00 0.00 41.96 40.51 1fg2 s TYR 78 CO 0.04 0.58 0.68 0.00 -1.11 0.00 0.00 175.55 175.74 1fg2 s ALA 79 N -2.16 -1.55 -0.09 3.71 0.00 -0.17 -1.01 121.76 120.48 1fg2 s ALA 79 Ca 0.31 0.36 0.03 0.00 0.00 0.00 0.00 51.96 52.66 1fg2 s ALA 79 Cb -0.07 0.80 0.01 0.00 0.00 0.00 0.00 23.12 23.86 1fg2 s ALA 79 CO 0.21 -0.83 -0.19 0.00 0.00 0.00 0.00 175.76 174.94 1fg2 s ARG 81 N 0.54 3.31 -0.08 0.00 3.52 0.29 -1.40 118.95 125.13 1fg2 s ARG 81 Ca -0.16 -0.68 0.02 0.00 -0.13 0.00 0.00 55.73 54.78 1fg2 s ARG 81 Cb -0.17 -2.80 -0.02 0.00 -1.56 0.00 0.00 34.95 30.39 1fg2 s ARG 81 CO 0.06 -0.07 -0.12 0.08 -0.81 0.00 0.00 175.30 174.43 1fg2 s VAL 82 N 1.08 3.18 -0.15 7.11 1.01 0.94 -0.65 120.40 132.92 1fg2 s VAL 82 Ca 0.00 -0.66 0.02 0.00 0.00 0.00 0.00 61.98 61.34 1fg2 s VAL 82 Cb -0.15 -2.29 0.02 0.00 0.00 0.00 0.00 36.38 33.96 1fg2 s VAL 82 CO -0.02 0.57 -0.20 -0.75 0.00 0.00 0.00 175.10 174.70 1fg2 s LYS 83 N -0.36 2.85 0.00 2.72 2.20 0.10 -1.08 119.74 126.17 1fg2 s LYS 83 Ca 0.04 -0.78 -0.01 0.00 -0.36 0.00 0.00 55.97 54.85 1fg2 s LYS 83 Cb -0.12 -2.40 -0.01 0.00 -1.51 0.00 0.00 37.83 33.78 1fg2 s LYS 83 CO 0.02 -0.13 0.02 -1.58 -0.36 0.00 0.00 175.35 173.32 1fg2 s HIS 84 N 1.11 0.11 0.61 4.03 2.46 -1.26 -1.29 115.29 121.05 1fg2 s HIS 84 Ca -0.01 -0.22 0.28 0.00 0.47 0.00 0.00 55.06 55.58 1fg2 s HIS 84 Cb -0.14 -0.09 1.41 0.00 -0.13 0.00 0.00 32.58 33.63 1fg2 s HIS 84 CO -0.08 -0.13 1.81 -0.44 -2.47 0.00 0.00 174.74 173.44 1fg2 h ASP 85 N 5.21 0.00 0.75 9.88 3.32 -1.93 0.24 116.42 133.89 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 0.00 -1.54 -1.72 0.00 0.00 179.24 176.42 1fg2 n SER 86 N -3.47 0.00 -4.20 6.45 3.41 -1.26 -4.77 113.62 109.77 1fg2 n SER 86 Ca 0.08 0.15 -0.32 0.00 -0.26 0.00 0.00 58.87 58.52 1fg2 n SER 86 Cb 0.71 -0.38 -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 -2.76 3.01 0.17 4.33 -1.94 0.85 -4.89 119.30 118.06 1fg2 s MET 87 Ca 0.22 -0.86 -0.15 0.00 -1.71 0.00 0.00 55.69 53.19 1fg2 s MET 87 Cb 0.19 -2.32 0.10 0.00 2.01 0.00 0.00 34.83 34.81 1fg2 s MET 87 CO 0.48 0.12 1.76 0.00 -0.01 0.00 0.00 175.02 177.37 1fg2 h ALA 88 N 6.90 0.50 -1.99 3.03 0.00 -1.86 -3.43 119.26 122.41 1fg2 h ALA 88 Ca -0.23 0.04 -0.60 0.00 0.00 0.00 0.00 54.91 54.12 1fg2 h ALA 88 Cb 1.22 0.01 -0.12 0.00 0.00 0.00 0.00 17.79 18.90 1fg2 h ALA 88 CO 0.49 -0.22 -0.67 -1.21 0.00 0.00 0.00 179.25 177.65 1fg2 s GLU 89 N -6.15 1.93 0.24 0.00 0.41 -1.26 -5.07 118.70 108.80 1fg2 s GLU 89 Ca -0.13 -1.81 -0.30 0.00 -0.41 0.00 0.00 54.97 52.33 1fg2 s GLU 89 Cb 0.13 -1.83 -0.09 0.00 -1.78 0.00 0.00 34.13 30.56 1fg2 s GLU 89 CO 0.72 0.18 1.00 -2.14 -0.49 0.00 0.00 175.26 174.53 1fg2 s PRO 90 N -3.64 4.76 0.05 0.39 0.02 -1.26 -4.83 135.00 130.49 1fg2 s PRO 90 Ca 0.33 1.60 -0.12 0.00 0.02 0.00 0.00 61.00 62.83 1fg2 s PRO 90 Cb -0.00 -3.26 -0.06 0.00 0.02 0.00 0.00 34.50 31.20 1fg2 s PRO 90 CO 0.18 0.38 0.41 0.21 -0.33 0.00 0.00 177.00 177.84 1fg2 s LYS 91 N -1.13 3.84 -0.12 5.54 2.20 -0.24 -4.87 119.74 124.96 1fg2 s LYS 91 Ca 0.43 0.30 0.02 0.00 -0.36 0.00 0.00 55.97 56.36 1fg2 s LYS 91 Cb -0.28 -3.09 0.01 0.00 -1.51 0.00 0.00 37.83 32.96 1fg2 s LYS 91 CO 0.35 0.62 -0.17 0.99 -0.36 0.00 0.00 175.35 176.77 1fg2 s THR 92 N -1.26 1.65 -0.07 3.43 2.01 -1.26 -0.04 115.64 120.10 1fg2 s THR 92 Ca 0.29 -0.73 0.05 0.00 0.31 0.00 0.00 61.69 61.61 1fg2 s THR 92 Cb -0.15 -1.50 -0.00 0.00 0.01 0.00 0.00 72.50 70.86 1fg2 s THR 92 CO 0.16 0.47 -0.22 0.54 -0.69 0.00 0.00 174.62 174.88 1fg2 s VAL 93 N 1.01 1.86 0.34 3.82 0.11 -0.49 -4.97 120.40 122.08 1fg2 s VAL 93 Ca -0.05 -0.93 -0.12 0.00 -2.93 0.00 0.00 61.98 57.95 1fg2 s VAL 93 Cb -0.15 -1.60 -0.08 0.00 -1.53 0.00 0.00 36.38 33.02 1fg2 s VAL 93 CO -0.03 0.52 0.72 -0.31 -3.33 0.00 0.00 175.10 172.67 1fg2 s TYR 94 N 0.17 3.42 0.09 1.54 1.51 -1.26 -1.46 117.35 121.36 1fg2 s TYR 94 Ca -0.11 1.09 -0.30 0.00 -1.01 0.00 0.00 57.07 56.73 1fg2 s TYR 94 Cb -0.15 -2.45 -0.06 0.00 -0.11 0.00 0.00 41.96 39.19 1fg2 s TYR 94 CO 0.06 0.04 1.07 -0.46 -1.11 0.00 0.00 175.55 175.15 1fg2 s TRP 95 N -2.11 3.62 -0.33 2.71 -0.00 -0.18 -4.82 118.94 117.82 1fg2 s TRP 95 Ca 0.52 1.59 0.00 0.00 -0.00 0.00 0.00 56.10 58.21 1fg2 s TRP 95 Cb -0.10 -3.23 0.08 0.00 -0.00 0.00 0.00 33.47 30.22 1fg2 s TRP 95 CO 0.24 -0.46 0.04 0.34 -0.00 0.00 0.00 176.95 177.11 1fg2 s ASP 96 N 0.47 4.88 0.66 5.86 -1.08 -1.26 -4.75 116.67 121.44 1fg2 s ASP 96 Ca 0.52 -1.67 0.33 0.00 -0.52 0.00 0.00 52.55 51.21 1fg2 s ASP 96 Cb -0.26 -1.70 1.80 0.00 -1.46 0.00 0.00 42.92 41.30 1fg2 s ASP 96 CO 0.31 -0.34 2.03 0.08 0.52 0.00 0.00 175.17 177.77 1fg2 h ARG 97 N 7.89 0.00 -0.21 4.34 0.11 -1.94 0.16 114.38 124.74 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 0.56 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.38 1fg2 n ASP 98 N -3.06 1.88 0.00 0.08 9.92 -1.26 -4.71 116.55 119.41 1fg2 n ASP 98 Ca -0.01 -1.77 0.00 0.00 -0.53 0.00 0.00 54.79 52.48 1fg2 n ASP 98 Cb 0.33 -0.13 0.00 0.00 -0.64 0.00 0.00 41.12 40.67 1fg2 n ASP 98 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56