#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gml s GLN 2 N 0.00 3.53 -0.04 9.51 -0.21 -1.26 -4.80 119.66 126.38 3gml s GLN 2 Ca 0.00 1.65 0.05 0.00 0.02 0.00 0.00 55.36 57.07 3gml s GLN 2 Cb 0.00 -2.15 -0.00 0.00 1.00 0.00 0.00 33.01 31.85 3gml s GLN 2 CO 0.00 -0.71 -0.18 0.15 -2.12 0.00 0.00 175.29 172.43 3gml s LYS 3 N -3.07 1.86 0.14 2.91 1.02 0.94 -4.92 119.74 118.62 3gml s LYS 3 Ca 0.69 -0.64 -0.30 0.00 0.02 0.00 0.00 55.97 55.74 3gml s LYS 3 Cb -0.25 -1.62 -0.07 0.00 -0.52 0.00 0.00 37.83 35.38 3gml s LYS 3 CO 0.29 0.26 1.03 0.99 -0.92 0.00 0.00 175.35 177.00 3gml s THR 4 N 0.01 4.20 0.50 2.17 2.01 -1.26 -1.90 115.64 121.37 3gml s THR 4 Ca -0.04 1.85 -0.21 0.00 0.31 0.00 0.00 61.69 63.61 3gml s THR 4 Cb -0.12 -4.18 -0.07 0.00 0.01 0.00 0.00 72.50 68.14 3gml s THR 4 CO 0.02 0.29 1.10 -2.16 -0.69 0.00 0.00 174.62 173.18 3gml s PRO 5 N -0.12 3.65 -0.01 4.92 0.04 -1.26 -4.40 135.00 137.82 3gml s PRO 5 Ca 0.48 1.55 0.01 0.00 0.04 0.00 0.00 61.00 63.08 3gml s PRO 5 Cb -0.26 -2.16 -0.04 0.00 0.04 0.00 0.00 34.50 32.08 3gml s PRO 5 CO 0.32 -0.59 0.03 -1.14 0.04 0.00 0.00 177.00 175.66 3gml s GLN 6 N -3.09 2.89 -0.08 4.56 0.74 0.07 -4.93 119.66 119.82 3gml s GLN 6 Ca 0.68 -0.55 -0.00 0.00 0.05 0.00 0.00 55.36 55.53 3gml s GLN 6 Cb -0.22 -2.74 0.02 0.00 1.10 0.00 0.00 33.01 31.17 3gml s GLN 6 CO 0.26 0.64 -0.05 0.42 -0.55 0.00 0.00 175.29 176.01 3gml s ILE 7 N -1.10 0.73 -0.02 -2.34 1.01 -1.26 -1.15 121.20 117.07 3gml s ILE 7 Ca 0.20 -0.14 0.07 0.00 0.00 0.00 0.00 60.65 60.78 3gml s ILE 7 Cb -0.12 -0.79 -0.02 0.00 0.01 0.00 0.00 42.46 41.55 3gml s ILE 7 CO 0.11 0.30 -0.23 -1.10 0.00 0.00 0.00 174.94 174.02 3gml s GLN 8 N 1.53 1.90 -0.05 2.79 -0.21 -0.47 -4.98 119.66 120.17 3gml s GLN 8 Ca -0.00 -0.84 0.03 0.00 0.02 0.00 0.00 55.36 54.57 3gml s GLN 8 Cb -0.13 -1.84 0.01 0.00 1.00 0.00 0.00 33.01 32.05 3gml s GLN 8 CO -0.04 0.50 -0.13 0.08 -2.12 0.00 0.00 175.29 173.58 3gml s VAL 9 N -0.54 1.16 0.06 1.09 1.01 -1.26 -0.68 120.40 121.24 3gml s VAL 9 Ca 0.09 -0.52 -0.27 0.00 0.00 0.00 0.00 61.98 61.28 3gml s VAL 9 Cb -0.09 -1.04 0.08 0.00 0.00 0.00 0.00 36.38 35.32 3gml s VAL 9 CO -0.01 0.36 0.68 -0.72 0.00 0.00 0.00 175.10 175.40 3gml s TYR 10 N 0.45 -0.55 0.23 5.22 1.13 -0.74 -4.75 117.35 118.34 3gml s TYR 10 Ca -0.11 0.61 -0.03 0.00 -1.41 0.00 0.00 57.07 56.14 3gml s TYR 10 Cb -0.14 0.50 -0.05 0.00 -1.10 0.00 0.00 41.96 41.18 3gml s TYR 10 CO 0.03 -0.71 0.45 -1.12 -2.51 0.00 0.00 175.55 171.69 3gml s SER 11 N -2.10 6.42 0.09 -0.18 0.01 0.17 -0.64 113.70 117.46 3gml s SER 11 Ca -0.03 0.53 -0.13 0.00 1.31 0.00 0.00 55.95 57.63 3gml s SER 11 Cb -0.01 -2.07 -0.20 0.00 0.21 0.00 0.00 66.02 63.96 3gml s SER 11 CO -0.04 -0.09 1.23 -0.09 0.41 0.00 0.00 173.24 174.67 3gml h ARG 12 N 1.97 0.74 -5.83 12.44 9.65 -1.32 -3.47 114.38 128.55 3gml h ARG 12 Ca -0.48 -0.72 -0.60 0.00 -1.10 0.00 0.00 59.98 57.09 3gml h ARG 12 Cb 1.19 0.19 -0.14 0.00 -1.39 0.00 0.00 29.97 29.82 3gml h ARG 12 CO 0.68 1.30 -0.67 -1.01 2.80 0.00 0.00 179.97 183.07 3gml s HIS 13 N -3.47 2.33 0.21 2.20 3.76 -1.26 -5.03 115.29 114.02 3gml s HIS 13 Ca -0.10 -0.55 -0.32 0.00 -0.15 0.00 0.00 55.06 53.93 3gml s HIS 13 Cb 0.08 -1.37 -0.13 0.00 1.11 0.00 0.00 32.58 32.26 3gml s HIS 13 CO 0.92 0.51 1.61 -2.30 -0.85 0.00 0.00 174.74 174.63 3gml n PRO 14 N -0.77 2.44 -2.30 8.40 -0.02 -1.26 -4.84 135.00 136.64 3gml n PRO 14 Ca -0.05 0.88 -0.43 0.00 -2.02 0.00 0.00 63.50 61.88 3gml n PRO 14 Cb 0.64 -2.66 -0.02 0.00 -0.02 0.00 0.00 33.50 31.43 3gml n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 3gml s PRO 15 N 0.66 3.96 -0.10 0.52 0.04 -1.26 -4.97 135.00 133.85 3gml s PRO 15 Ca 0.74 1.52 0.04 0.00 0.04 0.00 0.00 61.00 63.34 3gml s PRO 15 Cb -0.59 -3.91 0.00 0.00 0.04 0.00 0.00 34.50 30.04 3gml s PRO 15 CO 0.39 -1.07 -0.22 -2.00 0.04 0.00 0.00 177.00 174.14 3gml s GLU 16 N 4.17 2.86 0.42 4.56 2.12 -1.26 -5.09 118.70 126.48 3gml s GLU 16 Ca 0.62 -0.81 -0.27 0.00 0.36 0.00 0.00 54.97 54.87 3gml s GLU 16 Cb -0.21 -2.19 -0.09 0.00 0.26 0.00 0.00 34.13 31.89 3gml s GLU 16 CO 0.24 0.14 1.46 -0.80 -0.54 0.00 0.00 175.26 175.75 3gml s ASN 17 N 0.44 6.09 0.00 -1.70 0.01 -1.26 -2.01 114.94 116.51 3gml s ASN 17 Ca -0.17 2.98 0.00 0.00 -0.71 0.00 0.00 52.86 54.96 3gml s ASN 17 Cb -0.17 -2.66 0.00 0.00 0.41 0.00 0.00 41.25 38.83 3gml s ASN 17 CO 0.07 -1.04 0.00 0.61 -1.51 0.00 0.00 177.10 175.23 3gml n GLY 18 N 0.52 2.40 3.59 0.66 0.00 0.65 -4.98 105.19 108.03 3gml n GLY 18 Ca 0.03 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.68 3gml n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3gml s LYS 19 N -0.02 3.93 0.43 1.61 2.20 -0.85 -4.98 119.74 122.08 3gml s LYS 19 Ca 0.00 -0.34 -0.25 0.00 -0.36 0.00 0.00 55.97 55.03 3gml s LYS 19 Cb 0.00 -3.52 -0.09 0.00 -1.51 0.00 0.00 37.83 32.71 3gml s LYS 19 CO 0.00 -0.07 1.22 -2.30 -0.36 0.00 0.00 175.35 173.85 3gml n PRO 20 N 4.66 1.78 -1.62 4.03 -0.02 -1.26 -4.31 135.00 138.26 3gml n PRO 20 Ca -0.15 0.64 -0.01 0.00 -2.02 0.00 0.00 63.50 61.95 3gml n PRO 20 Cb 0.52 -2.33 -0.00 0.00 -0.02 0.00 0.00 33.50 31.67 3gml n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 3gml n ASN 21 N 0.14 -0.18 -3.94 2.55 2.85 0.15 -4.98 115.26 111.85 3gml n ASN 21 Ca 0.08 -1.19 -0.22 0.00 -0.11 0.00 0.00 54.58 53.14 3gml n ASN 21 Cb 0.40 0.32 -0.16 0.00 1.24 0.00 0.00 39.78 41.58 3gml n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 3gml s ILE 22 N -2.64 0.75 -0.15 -1.44 1.01 -1.26 -1.21 121.20 116.25 3gml s ILE 22 Ca 0.03 -0.25 -0.05 0.00 0.00 0.00 0.00 60.65 60.38 3gml s ILE 22 Cb -0.00 -0.73 -0.03 0.00 0.01 0.00 0.00 42.46 41.70 3gml s ILE 22 CO 0.02 0.27 0.02 -0.22 0.00 0.00 0.00 174.94 175.03 3gml s LEU 23 N 0.83 3.61 -0.00 2.97 2.96 0.11 -0.88 118.68 128.27 3gml s LEU 23 Ca -0.12 0.05 0.02 0.00 -0.22 0.00 0.00 54.13 53.86 3gml s LEU 23 Cb -0.15 -1.88 -0.04 0.00 0.50 0.00 0.00 46.19 44.63 3gml s LEU 23 CO 0.01 0.24 -0.02 0.20 -1.32 0.00 0.00 176.35 175.46 3gml s ASN 24 N -0.03 4.99 -0.22 3.68 0.01 0.19 -1.05 114.94 122.51 3gml s ASN 24 Ca 0.04 -0.04 0.00 0.00 -0.71 0.00 0.00 52.86 52.15 3gml s ASN 24 Cb -0.13 -1.27 0.06 0.00 0.41 0.00 0.00 41.25 40.32 3gml s ASN 24 CO 0.02 0.28 -0.04 0.00 -1.51 0.00 0.00 177.10 175.85 3gml s TYR 26 N 1.47 3.22 -0.14 0.00 5.04 0.15 -0.79 117.35 126.30 3gml s TYR 26 Ca -0.05 0.02 0.02 0.00 -2.44 0.00 0.00 57.07 54.62 3gml s TYR 26 Cb -0.18 -2.27 0.00 0.00 0.35 0.00 0.00 41.96 39.87 3gml s TYR 26 CO -0.07 -0.09 -0.21 0.08 -1.34 0.00 0.00 175.55 173.93 3gml s VAL 27 N 1.29 2.23 0.25 3.14 1.01 -0.18 -1.37 120.40 126.78 3gml s VAL 27 Ca 0.06 -0.93 0.02 0.00 0.00 0.00 0.00 61.98 61.13 3gml s VAL 27 Cb -0.14 -1.90 -0.04 0.00 0.00 0.00 0.00 36.38 34.30 3gml s VAL 27 CO 0.06 0.54 0.17 0.42 0.00 0.00 0.00 175.10 176.29 3gml s THR 28 N 0.70 0.07 -1.33 3.92 -4.23 -0.30 -1.36 115.64 113.12 3gml s THR 28 Ca -0.09 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.42 3gml s THR 28 Cb -0.16 -2.51 0.00 0.00 1.34 0.00 0.00 72.50 71.17 3gml s THR 28 CO 0.01 0.00 0.00 0.00 -0.54 0.00 0.00 174.62 174.09 3gml n GLN 29 N -0.40 -0.98 -4.16 3.99 1.13 -0.76 -0.75 117.38 115.45 3gml n GLN 29 Ca 0.03 0.86 -0.27 0.00 -1.94 0.00 0.00 57.00 55.69 3gml n GLN 29 Cb 0.65 -4.99 -0.07 0.00 0.11 0.00 0.00 30.24 25.94 3gml n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 3gml s PHE 30 N -2.56 2.96 -0.24 1.08 -0.71 -1.20 -4.14 117.98 113.16 3gml s PHE 30 Ca 0.00 -0.09 -0.20 0.00 -1.04 0.00 0.00 56.93 55.60 3gml s PHE 30 Cb 0.00 -1.43 0.06 0.00 -1.21 0.00 0.00 43.02 40.45 3gml s PHE 30 CO 0.00 0.52 0.63 -1.58 -1.34 0.00 0.00 175.22 173.45 3gml s HIS 31 N -1.73 -0.76 0.92 3.49 2.46 -0.80 -1.96 115.29 116.91 3gml s HIS 31 Ca 0.29 1.76 -0.12 0.00 0.47 0.00 0.00 55.06 57.45 3gml s HIS 31 Cb -0.10 0.31 0.14 0.00 -0.13 0.00 0.00 32.58 32.81 3gml s HIS 31 CO 0.20 -0.37 1.14 -1.25 -2.47 0.00 0.00 174.74 171.99 3gml s PRO 32 N 0.63 1.10 0.32 2.88 0.04 -1.26 -0.04 135.00 138.67 3gml s PRO 32 Ca -0.02 0.28 0.26 0.00 0.04 0.00 0.00 61.00 61.55 3gml s PRO 32 Cb -0.05 -1.84 1.00 0.00 0.04 0.00 0.00 34.50 33.66 3gml s PRO 32 CO -0.04 -2.22 1.77 -1.00 0.04 0.00 0.00 177.00 175.56 3gml h PRO 33 N -1.51 0.00 -6.45 0.56 0.13 -2.00 -3.44 132.00 119.28 3gml h PRO 33 Ca -0.50 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.09 3gml h PRO 33 Cb 1.33 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.48 3gml h PRO 33 CO 0.61 0.00 0.93 -1.58 -0.23 0.00 0.00 178.00 177.73 3gml s HIS 34 N -3.35 2.65 0.06 1.56 2.46 -1.26 -4.96 115.29 112.46 3gml s HIS 34 Ca 0.05 0.52 -0.20 0.00 0.47 0.00 0.00 55.06 55.90 3gml s HIS 34 Cb 0.10 -3.87 0.04 0.00 -0.13 0.00 0.00 32.58 28.72 3gml s HIS 34 CO 0.47 -3.37 0.46 -1.50 -2.47 0.00 0.00 174.74 168.33 3gml s ILE 35 N 2.31 0.04 -0.09 0.89 2.07 -1.26 -4.62 121.20 120.54 3gml s ILE 35 Ca 0.70 -0.37 0.04 0.00 -1.41 0.00 0.00 60.65 59.62 3gml s ILE 35 Cb -0.38 -0.99 -0.01 0.00 0.13 0.00 0.00 42.46 41.22 3gml s ILE 35 CO 0.31 -0.20 -0.23 -1.61 -1.91 0.00 0.00 174.94 171.29 3gml s GLU 36 N -2.65 2.90 -0.04 3.50 2.02 -0.52 -4.99 118.70 118.92 3gml s GLU 36 Ca -0.04 -0.87 0.02 0.00 0.02 0.00 0.00 54.97 54.10 3gml s GLU 36 Cb -0.00 -2.28 0.01 0.00 0.10 0.00 0.00 34.13 31.95 3gml s GLU 36 CO -0.04 0.26 -0.09 0.42 0.02 0.00 0.00 175.26 175.84 3gml s ILE 37 N 0.15 0.82 0.08 -1.63 1.01 -1.26 -0.95 121.20 119.43 3gml s ILE 37 Ca -0.13 -0.33 0.07 0.00 0.00 0.00 0.00 60.65 60.27 3gml s ILE 37 Cb -0.16 -0.77 -0.03 0.00 0.01 0.00 0.00 42.46 41.51 3gml s ILE 37 CO 0.07 0.27 -0.19 -1.10 0.00 0.00 0.00 174.94 173.99 3gml s GLN 38 N 0.55 1.09 -0.03 2.79 -0.21 0.63 -4.99 119.66 119.49 3gml s GLN 38 Ca -0.09 -1.06 0.02 0.00 0.02 0.00 0.00 55.36 54.26 3gml s GLN 38 Cb -0.13 -1.27 -0.03 0.00 1.00 0.00 0.00 33.01 32.59 3gml s GLN 38 CO 0.01 0.30 -0.08 -1.64 -2.12 0.00 0.00 175.29 171.76 3gml s MET 39 N -1.70 2.61 -0.01 2.91 -1.94 -1.26 -0.53 119.30 119.38 3gml s MET 39 Ca 0.05 -0.66 0.08 0.00 -1.71 0.00 0.00 55.69 53.44 3gml s MET 39 Cb -0.10 -2.51 -0.02 0.00 2.01 0.00 0.00 34.83 34.21 3gml s MET 39 CO 0.03 0.63 -0.24 -0.51 -0.01 0.00 0.00 175.02 174.92 3gml s LEU 40 N -1.09 2.06 -0.17 -0.03 1.43 0.90 -0.60 118.68 121.18 3gml s LEU 40 Ca 0.14 -0.45 0.01 0.00 -1.03 0.00 0.00 54.13 52.81 3gml s LEU 40 Cb -0.11 -1.24 0.02 0.00 0.03 0.00 0.00 46.19 44.88 3gml s LEU 40 CO 0.04 0.29 -0.20 -0.75 0.23 0.00 0.00 176.35 175.96 3gml s LYS 41 N -0.62 3.01 -1.62 1.70 2.20 0.25 -1.03 119.74 123.63 3gml s LYS 41 Ca 0.09 -0.83 -0.17 0.00 -0.36 0.00 0.00 55.97 54.71 3gml s LYS 41 Cb -0.09 -2.55 0.13 0.00 -1.51 0.00 0.00 37.83 33.81 3gml s LYS 41 CO -0.01 -0.16 0.84 0.09 -0.36 0.00 0.00 175.35 175.75 3gml n ASN 42 N 4.50 -3.88 0.00 1.43 3.02 -0.21 -1.79 115.26 118.32 3gml n ASN 42 Ca -0.21 -0.89 0.00 0.00 -0.03 0.00 0.00 54.58 53.46 3gml n ASN 42 Cb 0.50 -3.15 0.00 0.00 -0.61 0.00 0.00 39.78 36.53 3gml n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3gml n GLY 43 N -1.47 1.47 3.68 7.41 0.00 -1.26 -5.01 105.19 110.01 3gml n GLY 43 Ca 0.06 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.74 3gml n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3gml s LYS 44 N -0.12 2.92 0.14 1.61 1.02 -0.74 -5.01 119.74 119.56 3gml s LYS 44 Ca 0.00 -0.47 -0.31 0.00 0.02 0.00 0.00 55.97 55.21 3gml s LYS 44 Cb 0.00 -2.75 -0.10 0.00 -0.52 0.00 0.00 37.83 34.46 3gml s LYS 44 CO 0.00 0.68 1.72 0.21 -0.92 0.00 0.00 175.35 177.04 3gml s LYS 45 N -1.08 4.16 -0.11 1.68 2.20 -1.26 -0.58 119.74 124.74 3gml s LYS 45 Ca 0.15 2.51 -0.23 0.00 -0.36 0.00 0.00 55.97 58.04 3gml s LYS 45 Cb -0.11 -3.37 -0.03 0.00 -1.51 0.00 0.00 37.83 32.80 3gml s LYS 45 CO 0.05 -0.76 0.72 0.42 -0.36 0.00 0.00 175.35 175.42 3gml s ILE 46 N 2.01 5.01 0.06 5.43 1.01 0.23 -4.86 121.20 130.09 3gml s ILE 46 Ca 0.76 1.45 -0.26 0.00 0.00 0.00 0.00 60.65 62.60 3gml s ILE 46 Cb -0.46 -4.05 -0.17 0.00 0.01 0.00 0.00 42.46 37.80 3gml s ILE 46 CO 0.34 0.18 1.60 1.55 0.00 0.00 0.00 174.94 178.61 3gml h PRO 47 N 7.00 -0.23 -0.90 2.79 0.13 -1.93 -3.36 132.00 135.50 3gml h PRO 47 Ca -0.37 0.02 -0.22 0.00 -0.87 0.00 0.00 66.00 64.55 3gml h PRO 47 Cb 1.17 0.05 -0.13 0.00 0.13 0.00 0.00 31.00 32.22 3gml h PRO 47 CO 0.77 -0.08 0.28 1.63 -0.23 0.00 0.00 178.00 180.38 3gml n LYS 48 N -5.15 2.48 -1.78 0.86 5.02 -1.26 -4.97 118.16 113.36 3gml n LYS 48 Ca -0.09 -2.05 -0.41 0.00 -2.02 0.00 0.00 58.31 53.74 3gml n LYS 48 Cb 0.15 -1.87 -0.02 0.00 -0.02 0.00 0.00 35.03 33.28 3gml n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3gml s VAL 49 N -2.20 2.06 -0.04 -0.18 1.01 -1.26 -4.97 120.40 114.84 3gml s VAL 49 Ca 0.38 0.05 -0.03 0.00 0.00 0.00 0.00 61.98 62.38 3gml s VAL 49 Cb 0.31 -3.03 -0.04 0.00 0.00 0.00 0.00 36.38 33.61 3gml s VAL 49 CO 0.09 0.01 0.12 -1.61 0.00 0.00 0.00 175.10 173.71 3gml s GLU 50 N -0.51 3.27 0.10 2.72 0.41 -0.78 -4.93 118.70 118.98 3gml s GLU 50 Ca 0.63 -0.35 0.10 0.00 -0.41 0.00 0.00 54.97 54.94 3gml s GLU 50 Cb -0.48 -3.01 -0.04 0.00 -1.78 0.00 0.00 34.13 28.83 3gml s GLU 50 CO 0.48 0.69 -0.25 -1.64 -0.49 0.00 0.00 175.26 174.05 3gml s MET 51 N -1.61 1.36 0.85 1.61 -1.94 -1.26 -1.50 119.30 116.81 3gml s MET 51 Ca 0.22 -1.23 -0.12 0.00 -1.71 0.00 0.00 55.69 52.85 3gml s MET 51 Cb -0.12 -1.72 0.10 0.00 2.01 0.00 0.00 34.83 35.10 3gml s MET 51 CO 0.13 0.41 1.15 -1.54 -0.01 0.00 0.00 175.02 175.17 3gml s SER 52 N -1.85 4.12 0.39 3.03 1.04 0.19 -5.00 113.70 115.62 3gml s SER 52 Ca 0.11 0.89 -0.25 0.00 0.48 0.00 0.00 55.95 57.18 3gml s SER 52 Cb -0.10 -1.44 -0.09 0.00 0.10 0.00 0.00 66.02 64.49 3gml s SER 52 CO 0.05 -2.16 1.11 -1.81 0.98 0.00 0.00 173.24 171.41 3gml s ASP 53 N -4.31 6.65 0.49 7.02 1.01 -1.26 -4.72 116.67 121.55 3gml s ASP 53 Ca 0.63 2.21 -0.23 0.00 0.71 0.00 0.00 52.55 55.87 3gml s ASP 53 Cb -0.13 -2.60 -0.06 0.00 1.01 0.00 0.00 42.92 41.14 3gml s ASP 53 CO 0.51 -0.58 1.29 -0.32 0.21 0.00 0.00 175.17 176.28 3gml s MET 54 N -2.33 3.51 0.27 8.23 1.75 -1.26 -4.78 119.30 124.68 3gml s MET 54 Ca 0.57 2.07 -0.01 0.00 -1.25 0.00 0.00 55.69 57.07 3gml s MET 54 Cb -0.27 -2.41 0.00 0.00 2.84 0.00 0.00 34.83 35.00 3gml s MET 54 CO 0.34 -0.84 0.37 0.45 -0.65 0.00 0.00 175.02 174.69 3gml n SER 55 N -0.62 -1.02 -3.95 1.11 2.88 -0.81 -5.01 113.62 106.20 3gml n SER 55 Ca 0.08 -2.49 -0.09 0.00 -1.33 0.00 0.00 58.87 55.04 3gml n SER 55 Cb 0.46 1.93 -0.09 0.00 -0.75 0.00 0.00 64.21 65.76 3gml n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3gml s PHE 56 N -3.35 0.27 0.62 0.66 -0.12 -1.26 -1.19 117.98 113.61 3gml s PHE 56 Ca 0.23 -0.68 0.03 0.00 -0.05 0.00 0.00 56.93 56.46 3gml s PHE 56 Cb -0.01 -0.19 0.08 0.00 -0.63 0.00 0.00 43.02 42.28 3gml s PHE 56 CO 0.17 -0.42 0.86 -1.12 -0.05 0.00 0.00 175.22 174.65 3gml s SER 57 N -2.57 4.86 0.40 1.98 0.01 -0.19 -4.93 113.70 113.27 3gml s SER 57 Ca 0.01 -0.39 0.18 0.00 1.31 0.00 0.00 55.95 57.06 3gml s SER 57 Cb 0.03 -0.21 1.08 0.00 0.21 0.00 0.00 66.02 67.14 3gml s SER 57 CO -0.08 -1.47 1.80 0.50 0.41 0.00 0.00 173.24 174.40 3gml h LYS 58 N -0.12 0.40 -0.17 12.44 3.64 -2.03 0.12 116.57 130.85 3gml h LYS 58 Ca -0.37 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 58.99 3gml h LYS 58 Cb 1.28 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 33.01 3gml h LYS 58 CO 0.44 0.27 0.00 -0.40 -2.27 0.00 0.00 179.45 177.48 3gml n ASP 59 N -4.59 0.79 0.00 4.20 5.68 -1.26 -4.89 116.55 116.48 3gml n ASP 59 Ca 0.23 -2.01 0.00 0.00 -0.50 0.00 0.00 54.79 52.52 3gml n ASP 59 Cb 0.81 -0.11 0.00 0.00 -1.14 0.00 0.00 41.12 40.68 3gml n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3gml n TRP 60 N -0.09 0.00 -2.23 2.11 7.02 0.41 -5.03 117.44 119.64 3gml n TRP 60 Ca 0.05 0.00 -0.31 0.00 -1.02 0.00 0.00 57.50 56.21 3gml n TRP 60 Cb 0.13 -0.07 -0.01 0.00 -2.42 0.00 0.00 31.31 28.93 3gml n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3gml s SER 61 N -3.52 6.42 0.33 -0.99 1.04 -1.26 -4.67 113.70 111.06 3gml s SER 61 Ca 0.00 1.42 -0.03 0.00 0.48 0.00 0.00 55.95 57.83 3gml s SER 61 Cb 0.00 -2.46 -0.04 0.00 0.10 0.00 0.00 66.02 63.62 3gml s SER 61 CO 0.00 -0.69 0.57 -0.36 0.98 0.00 0.00 173.24 173.74 3gml s PHE 62 N -2.85 3.50 0.11 5.02 0.40 -0.83 -1.02 117.98 122.31 3gml s PHE 62 Ca 0.56 0.53 -0.09 0.00 -0.60 0.00 0.00 56.93 57.33 3gml s PHE 62 Cb -0.10 -2.03 -0.00 0.00 0.51 0.00 0.00 43.02 41.39 3gml s PHE 62 CO 0.42 0.12 0.23 1.52 0.70 0.00 0.00 175.22 178.21 3gml s TYR 63 N -2.23 0.19 -0.09 0.36 -0.85 -0.33 -1.82 117.35 112.58 3gml s TYR 63 Ca 0.42 -0.60 -0.30 0.00 -0.52 0.00 0.00 57.07 56.08 3gml s TYR 63 Cb -0.10 -0.04 0.07 0.00 0.38 0.00 0.00 41.96 42.27 3gml s TYR 63 CO 0.34 -0.60 0.69 -1.50 -1.52 0.00 0.00 175.55 172.95 3gml s ILE 64 N -3.89 0.00 -0.15 -3.49 2.07 -0.46 -1.92 121.20 113.36 3gml s ILE 64 Ca 0.08 -0.00 -0.00 0.00 -1.41 0.00 0.00 60.65 59.31 3gml s ILE 64 Cb 0.04 -1.00 -0.01 0.00 0.13 0.00 0.00 42.46 41.63 3gml s ILE 64 CO -0.08 -0.00 -0.13 -0.22 -1.91 0.00 0.00 174.94 172.60 3gml s LEU 65 N -0.87 2.64 0.08 8.50 2.96 -1.26 -1.01 118.68 129.72 3gml s LEU 65 Ca -0.09 -0.39 0.05 0.00 -0.22 0.00 0.00 54.13 53.48 3gml s LEU 65 Cb -0.01 -1.61 -0.04 0.00 0.50 0.00 0.00 46.19 45.03 3gml s LEU 65 CO 0.08 0.11 -0.04 0.00 -1.32 0.00 0.00 176.35 175.18 3gml s ALA 66 N 0.67 3.16 0.03 5.97 0.00 0.03 -0.64 121.76 130.97 3gml s ALA 66 Ca -0.07 -1.14 -0.20 0.00 0.00 0.00 0.00 51.96 50.55 3gml s ALA 66 Cb -0.15 -1.10 0.04 0.00 0.00 0.00 0.00 23.12 21.91 3gml s ALA 66 CO 0.02 0.67 0.45 -3.38 0.00 0.00 0.00 175.76 173.53 3gml s HIS 67 N -1.24 -0.33 -0.01 0.00 -3.43 -0.56 -0.70 115.29 109.01 3gml s HIS 67 Ca 0.23 0.37 -0.11 0.00 -0.80 0.00 0.00 55.06 54.75 3gml s HIS 67 Cb -0.11 0.26 0.01 0.00 -1.43 0.00 0.00 32.58 31.31 3gml s HIS 67 CO 0.15 -0.58 0.22 -0.08 -2.00 0.00 0.00 174.74 172.46 3gml s THR 68 N -2.26 0.06 0.45 -5.38 -1.32 -0.22 -1.87 115.64 105.10 3gml s THR 68 Ca -0.06 -0.53 -0.24 0.00 -1.21 0.00 0.00 61.69 59.64 3gml s THR 68 Cb -0.01 -0.50 -0.08 0.00 -1.51 0.00 0.00 72.50 70.40 3gml s THR 68 CO -0.01 -0.29 1.28 -1.61 -2.21 0.00 0.00 174.62 171.79 3gml s GLU 69 N -1.21 3.73 0.07 7.08 2.02 -1.26 -0.72 118.70 128.41 3gml s GLU 69 Ca -0.13 2.08 -0.20 0.00 0.02 0.00 0.00 54.97 56.75 3gml s GLU 69 Cb -0.06 -2.56 0.04 0.00 0.10 0.00 0.00 34.13 31.66 3gml s GLU 69 CO 0.03 -0.67 0.47 -0.59 0.02 0.00 0.00 175.26 174.52 3gml s PHE 70 N -1.34 -0.34 -0.27 1.61 -0.71 -0.35 -4.81 117.98 111.77 3gml s PHE 70 Ca 0.62 0.28 0.02 0.00 -1.04 0.00 0.00 56.93 56.80 3gml s PHE 70 Cb -0.36 0.30 0.07 0.00 -1.21 0.00 0.00 43.02 41.82 3gml s PHE 70 CO 0.45 -0.64 -0.02 0.99 -1.34 0.00 0.00 175.22 174.66 3gml s THR 71 N -2.78 1.75 0.52 -4.49 2.01 -1.26 0.31 115.64 111.69 3gml s THR 71 Ca -0.03 -1.58 -0.21 0.00 0.31 0.00 0.00 61.69 60.18 3gml s THR 71 Cb -0.00 -2.08 -0.06 0.00 0.01 0.00 0.00 72.50 70.37 3gml s THR 71 CO -0.04 -0.27 1.18 -2.16 -0.69 0.00 0.00 174.62 172.64 3gml s PRO 72 N 1.25 3.40 0.30 4.92 0.04 -1.26 -4.78 135.00 138.87 3gml s PRO 72 Ca -0.01 1.77 -0.13 0.00 0.04 0.00 0.00 61.00 62.67 3gml s PRO 72 Cb -0.19 -2.16 0.02 0.00 0.04 0.00 0.00 34.50 32.21 3gml s PRO 72 CO -0.09 -0.84 0.60 0.95 0.04 0.00 0.00 177.00 177.66 3gml s THR 73 N -1.61 0.00 -0.35 1.26 -4.23 -1.26 -0.25 115.64 109.20 3gml s THR 73 Ca 0.70 -1.27 0.09 0.00 -1.18 0.00 0.00 61.69 60.04 3gml s THR 73 Cb -0.28 -2.40 0.70 0.00 1.34 0.00 0.00 72.50 71.86 3gml s THR 73 CO 0.33 0.00 1.72 -0.62 -0.54 0.00 0.00 174.62 175.51 3gml n GLU 74 N -0.47 3.67 0.00 3.99 -0.58 -1.26 -2.78 120.64 123.22 3gml n GLU 74 Ca -0.03 -2.84 0.00 0.00 -0.42 0.00 0.00 57.16 53.87 3gml n GLU 74 Cb 0.61 -2.16 0.00 0.00 -0.57 0.00 0.00 31.44 29.32 3gml n GLU 74 CO 0.00 0.00 0.00 0.25 -0.48 0.00 0.00 177.13 176.90 3gml n THR 75 N -0.02 0.72 -4.84 2.62 -2.24 -1.26 -5.06 114.28 104.19 3gml n THR 75 Ca 0.37 -0.74 -0.25 0.00 -2.27 0.00 0.00 64.05 61.16 3gml n THR 75 Cb 1.29 0.65 -0.15 0.00 -2.10 0.00 0.00 70.33 70.03 3gml n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 3gml s ASP 76 N -0.72 2.17 0.23 3.42 1.01 -1.12 -5.03 116.67 116.63 3gml s ASP 76 Ca 0.00 -0.36 0.06 0.00 0.71 0.00 0.00 52.55 52.97 3gml s ASP 76 Cb 0.00 -0.23 -0.04 0.00 1.01 0.00 0.00 42.92 43.66 3gml s ASP 76 CO 0.00 0.21 0.18 0.42 0.21 0.00 0.00 175.17 176.20 3gml s THR 77 N -0.48 4.48 0.01 -1.27 -4.23 -1.26 -4.68 115.64 108.21 3gml s THR 77 Ca 0.07 -1.31 0.01 0.00 -1.18 0.00 0.00 61.69 59.28 3gml s THR 77 Cb -0.07 -3.38 -0.01 0.00 1.34 0.00 0.00 72.50 70.37 3gml s THR 77 CO -0.00 -0.29 -0.04 -0.31 -0.54 0.00 0.00 174.62 173.44 3gml s TYR 78 N -2.03 0.32 0.22 3.99 1.51 -1.26 -1.04 117.35 119.07 3gml s TYR 78 Ca 0.32 -0.19 -0.12 0.00 -1.01 0.00 0.00 57.07 56.07 3gml s TYR 78 Cb -0.08 -0.21 -0.00 0.00 -0.11 0.00 0.00 41.96 41.56 3gml s TYR 78 CO 0.25 -0.04 0.43 0.00 -1.11 0.00 0.00 175.55 175.07 3gml s ALA 79 N -0.49 -0.19 -0.09 3.71 0.00 -0.20 -1.01 121.76 123.49 3gml s ALA 79 Ca -0.03 -0.86 0.01 0.00 0.00 0.00 0.00 51.96 51.08 3gml s ALA 79 Cb -0.04 1.03 0.02 0.00 0.00 0.00 0.00 23.12 24.13 3gml s ALA 79 CO -0.00 -0.80 -0.11 0.00 0.00 0.00 0.00 175.76 174.85 3gml s ARG 81 N 1.16 2.30 -0.04 0.00 3.52 0.31 -0.45 118.95 125.76 3gml s ARG 81 Ca -0.05 -0.91 0.02 0.00 -0.13 0.00 0.00 55.73 54.66 3gml s ARG 81 Cb -0.14 -2.08 0.01 0.00 -1.56 0.00 0.00 34.95 31.18 3gml s ARG 81 CO -0.02 0.47 -0.09 0.08 -0.81 0.00 0.00 175.30 174.93 3gml s VAL 82 N -0.39 0.83 -0.14 7.11 1.01 -0.22 -0.27 120.40 128.32 3gml s VAL 82 Ca 0.03 -0.35 -0.03 0.00 0.00 0.00 0.00 61.98 61.64 3gml s VAL 82 Cb -0.12 -0.76 -0.02 0.00 0.00 0.00 0.00 36.38 35.48 3gml s VAL 82 CO 0.01 0.27 -0.06 -0.54 0.00 0.00 0.00 175.10 174.78 3gml s LYS 83 N 0.45 3.56 -0.01 2.72 1.02 -0.12 -1.20 119.74 126.16 3gml s LYS 83 Ca -0.08 -0.56 -0.17 0.00 0.02 0.00 0.00 55.97 55.18 3gml s LYS 83 Cb -0.12 -2.83 0.03 0.00 -0.52 0.00 0.00 37.83 34.40 3gml s LYS 83 CO 0.01 0.26 0.37 -1.58 -0.92 0.00 0.00 175.35 173.49 3gml s HIS 84 N 0.30 -0.25 0.43 3.18 2.46 -1.26 -1.43 115.29 118.71 3gml s HIS 84 Ca -0.05 0.36 0.39 0.00 0.47 0.00 0.00 55.06 56.23 3gml s HIS 84 Cb -0.14 0.15 1.94 0.00 -0.13 0.00 0.00 32.58 34.40 3gml s HIS 84 CO 0.04 -0.45 2.20 0.00 -2.47 0.00 0.00 174.74 174.06 3gml h ALA 85 N 3.61 1.03 0.00 1.58 0.00 -1.93 -1.51 119.26 122.04 3gml h ALA 85 Ca -0.30 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.61 3gml h ALA 85 Cb 1.18 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.96 3gml h ALA 85 CO 0.41 0.01 0.00 -1.13 0.00 0.00 0.00 179.25 178.54 3gml n SER 86 N -3.13 0.46 -4.19 0.00 3.41 -1.26 -4.76 113.62 104.15 3gml n SER 86 Ca -0.02 0.62 -0.25 0.00 -0.26 0.00 0.00 58.87 58.97 3gml n SER 86 Cb 0.18 -0.72 -0.15 0.00 -0.26 0.00 0.00 64.21 63.26 3gml n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 3gml s MET 87 N -3.23 1.37 0.27 4.33 1.00 -0.57 -4.92 119.30 117.55 3gml s MET 87 Ca 0.05 -0.75 0.14 0.00 0.00 0.00 0.00 55.69 55.13 3gml s MET 87 Cb 0.09 -1.38 0.22 0.00 0.00 0.00 0.00 34.83 33.76 3gml s MET 87 CO 0.34 0.37 1.51 0.00 0.00 0.00 0.00 175.02 177.24 3gml h ALA 88 N 5.35 0.73 -2.78 3.03 0.00 -1.85 -3.44 119.26 120.30 3gml h ALA 88 Ca -0.39 -0.54 -0.43 0.00 0.00 0.00 0.00 54.91 53.55 3gml h ALA 88 Cb 1.16 -0.09 -0.18 0.00 0.00 0.00 0.00 17.79 18.68 3gml h ALA 88 CO 0.46 0.74 -0.76 -1.21 0.00 0.00 0.00 179.25 178.48 3gml s GLU 89 N -3.17 1.10 0.51 0.00 0.41 -1.26 -5.11 118.70 111.18 3gml s GLU 89 Ca 0.02 -1.32 -0.23 0.00 -0.41 0.00 0.00 54.97 53.03 3gml s GLU 89 Cb 0.10 -0.98 -0.06 0.00 -1.78 0.00 0.00 34.13 31.41 3gml s GLU 89 CO 0.75 0.18 1.33 -2.14 -0.49 0.00 0.00 175.26 174.89 3gml s PRO 90 N -2.87 3.36 -0.14 0.39 0.02 -1.26 -4.86 135.00 129.63 3gml s PRO 90 Ca 0.12 2.18 -0.03 0.00 0.02 0.00 0.00 61.00 63.29 3gml s PRO 90 Cb -0.04 -2.36 -0.03 0.00 0.02 0.00 0.00 34.50 32.09 3gml s PRO 90 CO 0.04 -1.00 -0.04 0.21 -0.33 0.00 0.00 177.00 175.88 3gml s LYS 91 N -2.78 3.54 -0.07 5.54 2.20 -0.34 -4.92 119.74 122.92 3gml s LYS 91 Ca 0.68 -0.52 0.05 0.00 -0.36 0.00 0.00 55.97 55.82 3gml s LYS 91 Cb -0.39 -2.87 -0.01 0.00 -1.51 0.00 0.00 37.83 33.05 3gml s LYS 91 CO 0.47 0.31 -0.23 0.99 -0.36 0.00 0.00 175.35 176.52 3gml s THR 92 N 0.18 2.20 -0.16 3.43 2.01 -1.26 -1.05 115.64 121.00 3gml s THR 92 Ca -0.02 -1.00 0.01 0.00 0.31 0.00 0.00 61.69 60.99 3gml s THR 92 Cb -0.14 -1.82 0.02 0.00 0.01 0.00 0.00 72.50 70.57 3gml s THR 92 CO 0.03 0.57 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.66 3gml s VAL 93 N -0.08 1.84 0.19 3.82 1.01 0.40 -4.97 120.40 122.62 3gml s VAL 93 Ca -0.06 -0.81 -0.25 0.00 0.00 0.00 0.00 61.98 60.86 3gml s VAL 93 Cb -0.14 -1.67 -0.08 0.00 0.00 0.00 0.00 36.38 34.48 3gml s VAL 93 CO 0.05 0.50 0.79 -0.31 0.00 0.00 0.00 175.10 176.13 3gml s TYR 94 N 1.25 3.87 0.26 5.22 1.51 -1.26 -0.89 117.35 127.31 3gml s TYR 94 Ca 0.02 1.64 -0.31 0.00 -1.01 0.00 0.00 57.07 57.41 3gml s TYR 94 Cb -0.14 -2.78 -0.12 0.00 -0.11 0.00 0.00 41.96 38.82 3gml s TYR 94 CO -0.09 0.47 1.59 1.87 -1.11 0.00 0.00 175.55 178.27 3gml n TRP 95 N 1.41 2.69 1.26 2.71 -0.00 -0.18 -4.87 117.44 120.45 3gml n TRP 95 Ca -0.04 0.25 0.07 0.00 -0.00 0.00 0.00 57.50 57.78 3gml n TRP 95 Cb 0.49 -2.58 0.28 0.00 -0.00 0.00 0.00 31.31 29.49 3gml n TRP 95 CO 0.00 0.00 0.00 -0.40 -0.00 0.00 0.00 177.69 177.29 3gml n ASP 96 N 2.53 1.39 0.00 5.87 5.75 -1.26 -4.78 116.55 126.05 3gml n ASP 96 Ca 0.11 -1.81 0.00 0.00 -0.01 0.00 0.00 54.79 53.07 3gml n ASP 96 Cb 0.35 -0.13 0.00 0.00 -1.03 0.00 0.00 41.12 40.31 3gml n ASP 96 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 3gml n ARG 97 N 0.19 0.00 0.00 0.11 1.74 -1.26 -4.76 116.66 112.68 3gml n ARG 97 Ca 0.13 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.21 3gml n ARG 97 Cb 0.25 -2.31 0.00 0.00 -1.02 0.00 0.00 32.46 29.39 3gml n ARG 97 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 3gml n ASP 98 N 0.00 3.32 0.00 0.55 8.00 -1.26 -4.95 116.55 122.21 3gml n ASP 98 Ca 0.00 0.00 0.06 0.00 0.71 0.00 0.00 54.79 55.56 3gml n ASP 98 Cb 0.00 0.00 0.36 0.00 -0.02 0.00 0.00 41.12 41.46 3gml n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04