#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3l3h n GLN 2 N 0.00 0.49 -4.03 9.51 1.13 -1.23 -4.80 117.38 118.45 3l3h n GLN 2 Ca 0.00 0.21 -0.26 0.00 -1.94 0.00 0.00 57.00 55.01 3l3h n GLN 2 Cb 0.00 -1.34 -0.17 0.00 0.11 0.00 0.00 30.24 28.84 3l3h n GLN 2 CO 0.00 0.00 0.00 0.15 -1.44 0.00 0.00 177.06 175.77 3l3h s LYS 3 N -2.57 1.50 0.07 -1.09 1.02 -0.67 -4.98 119.74 113.02 3l3h s LYS 3 Ca -0.31 -0.26 -0.30 0.00 0.02 0.00 0.00 55.97 55.12 3l3h s LYS 3 Cb 0.10 -1.50 -0.05 0.00 -0.52 0.00 0.00 37.83 35.85 3l3h s LYS 3 CO 0.41 -0.21 1.08 0.99 -0.92 0.00 0.00 175.35 176.70 3l3h s THR 4 N 1.50 4.31 0.46 2.17 2.01 -1.26 -2.40 115.64 122.42 3l3h s THR 4 Ca 0.01 1.75 -0.24 0.00 0.31 0.00 0.00 61.69 63.52 3l3h s THR 4 Cb -0.13 -4.12 -0.07 0.00 0.01 0.00 0.00 72.50 68.19 3l3h s THR 4 CO -0.06 0.18 1.21 -2.16 -0.69 0.00 0.00 174.62 173.11 3l3h s PRO 5 N 0.63 3.74 -0.10 4.92 0.04 -1.26 -4.48 135.00 138.49 3l3h s PRO 5 Ca 0.53 1.91 -0.07 0.00 0.04 0.00 0.00 61.00 63.42 3l3h s PRO 5 Cb -0.26 -2.47 -0.04 0.00 0.04 0.00 0.00 34.50 31.76 3l3h s PRO 5 CO 0.30 -0.61 0.15 -0.65 0.04 0.00 0.00 177.00 176.24 3l3h s GLN 6 N -2.60 3.45 -0.08 4.56 -0.21 0.88 -4.92 119.66 120.74 3l3h s GLN 6 Ca 0.63 -0.14 0.03 0.00 0.02 0.00 0.00 55.36 55.90 3l3h s GLN 6 Cb -0.32 -3.18 0.01 0.00 1.00 0.00 0.00 33.01 30.52 3l3h s GLN 6 CO 0.39 0.76 -0.17 0.42 -2.12 0.00 0.00 175.29 174.58 3l3h s ILE 7 N -1.08 1.50 -0.15 1.08 1.01 -1.26 -0.74 121.20 121.56 3l3h s ILE 7 Ca 0.17 -0.69 0.02 0.00 0.00 0.00 0.00 60.65 60.15 3l3h s ILE 7 Cb -0.12 -1.33 0.01 0.00 0.01 0.00 0.00 42.46 41.03 3l3h s ILE 7 CO 0.06 0.44 -0.20 -1.10 0.00 0.00 0.00 174.94 174.14 3l3h s GLN 8 N 0.57 3.06 -0.21 2.79 -0.21 -0.86 -4.97 119.66 119.83 3l3h s GLN 8 Ca -0.16 -0.82 -0.04 0.00 0.02 0.00 0.00 55.36 54.36 3l3h s GLN 8 Cb -0.17 -2.52 -0.01 0.00 1.00 0.00 0.00 33.01 31.31 3l3h s GLN 8 CO 0.05 -0.06 -0.03 0.08 -2.12 0.00 0.00 175.29 173.21 3l3h s VAL 9 N 0.95 3.58 0.12 1.09 1.01 -1.26 -0.86 120.40 125.03 3l3h s VAL 9 Ca -0.04 -0.43 -0.25 0.00 0.00 0.00 0.00 61.98 61.27 3l3h s VAL 9 Cb -0.15 -2.62 0.07 0.00 0.00 0.00 0.00 36.38 33.68 3l3h s VAL 9 CO -0.04 0.43 0.74 -0.72 0.00 0.00 0.00 175.10 175.50 3l3h s TYR 10 N 1.27 -0.40 0.15 5.22 1.13 -0.47 -4.36 117.35 119.90 3l3h s TYR 10 Ca 0.03 0.17 -0.00 0.00 -1.41 0.00 0.00 57.07 55.86 3l3h s TYR 10 Cb -0.14 0.58 -0.04 0.00 -1.10 0.00 0.00 41.96 41.25 3l3h s TYR 10 CO -0.01 -0.80 0.33 -1.54 -2.51 0.00 0.00 175.55 171.02 3l3h s SER 11 N -2.71 6.38 0.22 -0.18 1.04 -1.26 0.76 113.70 117.96 3l3h s SER 11 Ca 0.05 0.34 -0.03 0.00 0.48 0.00 0.00 55.95 56.78 3l3h s SER 11 Cb -0.02 -1.99 0.21 0.00 0.10 0.00 0.00 66.02 64.33 3l3h s SER 11 CO -0.08 0.04 1.63 -0.09 0.98 0.00 0.00 173.24 175.72 3l3h h ARG 12 N 2.36 0.72 -6.53 4.02 2.43 -1.64 -3.44 114.38 112.29 3l3h h ARG 12 Ca -0.47 -0.30 -0.65 0.00 -0.81 0.00 0.00 59.98 57.76 3l3h h ARG 12 Cb 1.18 -0.03 -0.17 0.00 -0.42 0.00 0.00 29.97 30.53 3l3h h ARG 12 CO 0.70 0.90 -0.80 -1.01 -1.51 0.00 0.00 179.97 178.24 3l3h s HIS 13 N -4.55 2.33 -0.19 2.20 3.76 -1.26 -5.06 115.29 112.52 3l3h s HIS 13 Ca -0.09 -0.34 -0.40 0.00 -0.15 0.00 0.00 55.06 54.08 3l3h s HIS 13 Cb 0.13 -1.13 -0.17 0.00 1.11 0.00 0.00 32.58 32.53 3l3h s HIS 13 CO 0.83 0.54 1.58 -2.30 -0.85 0.00 0.00 174.74 174.54 3l3h n PRO 14 N 0.09 0.95 -2.24 8.40 -0.02 -1.26 -4.86 135.00 136.07 3l3h n PRO 14 Ca -0.11 0.35 -0.42 0.00 -2.02 0.00 0.00 63.50 61.30 3l3h n PRO 14 Cb 0.57 -1.99 -0.03 0.00 -0.02 0.00 0.00 33.50 32.03 3l3h n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 3l3h s PRO 15 N 2.44 4.38 -0.08 0.52 0.04 -1.26 -5.03 135.00 136.01 3l3h s PRO 15 Ca 0.95 2.01 -0.01 0.00 0.04 0.00 0.00 61.00 64.00 3l3h s PRO 15 Cb -1.10 -3.23 0.03 0.00 0.04 0.00 0.00 34.50 30.23 3l3h s PRO 15 CO 0.62 -0.31 -0.03 -1.21 0.04 0.00 0.00 177.00 176.12 3l3h s GLU 16 N 0.44 0.92 0.01 4.56 2.02 -1.26 -5.12 118.70 120.27 3l3h s GLU 16 Ca 0.59 -0.03 -0.36 0.00 0.02 0.00 0.00 54.97 55.19 3l3h s GLU 16 Cb -0.35 -1.14 -0.15 0.00 0.10 0.00 0.00 34.13 32.58 3l3h s GLU 16 CO 0.34 -0.26 1.55 0.09 0.02 0.00 0.00 175.26 177.00 3l3h n ASN 17 N 4.94 2.37 0.00 -0.19 3.02 -1.26 -1.29 115.26 122.85 3l3h n ASN 17 Ca -0.11 1.08 0.00 0.00 -0.03 0.00 0.00 54.58 55.52 3l3h n ASN 17 Cb 0.50 -1.26 0.00 0.00 -0.61 0.00 0.00 39.78 38.41 3l3h n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3l3h n GLY 18 N 3.32 1.83 3.63 7.41 0.00 0.19 -4.99 105.19 116.58 3l3h n GLY 18 Ca 0.20 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.87 3l3h n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3l3h s LYS 19 N -0.61 3.98 0.33 1.61 1.02 -0.41 -4.97 119.74 120.69 3l3h s LYS 19 Ca 0.00 -0.33 -0.29 0.00 0.02 0.00 0.00 55.97 55.37 3l3h s LYS 19 Cb 0.00 -3.32 -0.12 0.00 -0.52 0.00 0.00 37.83 33.87 3l3h s LYS 19 CO 0.00 0.17 1.38 -0.35 -0.92 0.00 0.00 175.35 175.64 3l3h n PRO 20 N 3.87 2.30 -4.02 -1.68 -0.04 -1.26 -4.28 135.00 129.88 3l3h n PRO 20 Ca -0.16 0.81 -0.13 0.00 -0.04 0.00 0.00 63.50 63.98 3l3h n PRO 20 Cb 0.52 -2.45 -0.03 0.00 -0.04 0.00 0.00 33.50 31.50 3l3h n PRO 20 CO 0.00 0.00 0.00 1.21 -0.04 0.00 0.00 175.50 176.67 3l3h s ASN 21 N -0.09 0.65 -0.11 3.54 3.84 -0.28 -5.02 114.94 117.47 3l3h s ASN 21 Ca 0.58 -1.37 0.01 0.00 0.21 0.00 0.00 52.86 52.29 3l3h s ASN 21 Cb -0.55 0.70 -0.01 0.00 -0.55 0.00 0.00 41.25 40.83 3l3h s ASN 21 CO 0.59 -1.36 -0.15 -0.63 -2.79 0.00 0.00 177.10 172.75 3l3h s ILE 22 N -2.99 2.86 -0.15 -5.21 1.09 -1.26 -1.79 121.20 113.75 3l3h s ILE 22 Ca 0.27 -0.75 -0.13 0.00 -1.10 0.00 0.00 60.65 58.94 3l3h s ILE 22 Cb -0.01 -2.17 -0.05 0.00 -1.06 0.00 0.00 42.46 39.17 3l3h s ILE 22 CO 0.18 0.54 0.27 -0.22 -0.10 0.00 0.00 174.94 175.61 3l3h s LEU 23 N 0.13 4.26 -0.12 2.97 2.96 0.55 -1.48 118.68 127.95 3l3h s LEU 23 Ca -0.08 0.50 -0.01 0.00 -0.22 0.00 0.00 54.13 54.32 3l3h s LEU 23 Cb -0.15 -2.33 -0.02 0.00 0.50 0.00 0.00 46.19 44.18 3l3h s LEU 23 CO 0.05 0.14 -0.08 0.20 -1.32 0.00 0.00 176.35 175.34 3l3h s ASN 24 N 0.26 4.44 -0.28 3.68 0.01 0.23 -1.43 114.94 121.86 3l3h s ASN 24 Ca 0.16 -0.17 0.03 0.00 -0.71 0.00 0.00 52.86 52.16 3l3h s ASN 24 Cb -0.13 -1.50 0.07 0.00 0.41 0.00 0.00 41.25 40.10 3l3h s ASN 24 CO 0.04 0.23 -0.08 0.00 -1.51 0.00 0.00 177.10 175.78 3l3h s TYR 26 N 1.08 3.38 -0.25 0.00 5.04 -0.04 -0.92 117.35 125.64 3l3h s TYR 26 Ca -0.06 -1.69 -0.10 0.00 -2.44 0.00 0.00 57.07 52.78 3l3h s TYR 26 Cb -0.20 -3.16 -0.05 0.00 0.35 0.00 0.00 41.96 38.90 3l3h s TYR 26 CO -0.05 -0.91 0.16 0.08 -1.34 0.00 0.00 175.55 173.50 3l3h s VAL 27 N 1.39 5.26 0.29 3.14 1.01 -0.74 -2.03 120.40 128.73 3l3h s VAL 27 Ca 0.04 0.15 0.02 0.00 0.00 0.00 0.00 61.98 62.19 3l3h s VAL 27 Cb -0.24 -3.47 -0.05 0.00 0.00 0.00 0.00 36.38 32.61 3l3h s VAL 27 CO 0.01 0.31 0.09 0.42 0.00 0.00 0.00 175.10 175.93 3l3h s THR 28 N 1.35 0.76 -1.39 3.92 -4.23 0.08 -1.29 115.64 114.84 3l3h s THR 28 Ca 0.07 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.58 3l3h s THR 28 Cb -0.15 -2.67 0.00 0.00 1.34 0.00 0.00 72.50 71.03 3l3h s THR 28 CO 0.07 0.00 0.00 0.00 -0.54 0.00 0.00 174.62 174.15 3l3h n GLN 29 N -0.57 -1.20 -4.24 3.99 1.13 -0.90 -0.08 117.38 115.50 3l3h n GLN 29 Ca -0.01 0.81 -0.29 0.00 -1.94 0.00 0.00 57.00 55.57 3l3h n GLN 29 Cb 0.66 -5.12 -0.10 0.00 0.11 0.00 0.00 30.24 25.79 3l3h n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 3l3h s PHE 30 N -2.73 2.69 -0.20 1.08 -0.71 -1.13 -4.25 117.98 112.73 3l3h s PHE 30 Ca 0.00 -0.18 -0.18 0.00 -1.04 0.00 0.00 56.93 55.53 3l3h s PHE 30 Cb 0.00 -1.40 0.05 0.00 -1.21 0.00 0.00 43.02 40.46 3l3h s PHE 30 CO 0.00 0.42 0.53 -1.58 -1.34 0.00 0.00 175.22 173.26 3l3h s HIS 31 N -1.23 -0.61 1.05 3.49 2.46 -1.01 -0.85 115.29 118.59 3l3h s HIS 31 Ca 0.21 1.45 -0.14 0.00 0.47 0.00 0.00 55.06 57.05 3l3h s HIS 31 Cb -0.11 0.22 0.21 0.00 -0.13 0.00 0.00 32.58 32.78 3l3h s HIS 31 CO 0.13 -0.30 1.10 -1.25 -2.47 0.00 0.00 174.74 171.96 3l3h s PRO 32 N 0.41 -0.00 0.25 2.88 0.04 -1.26 -1.67 135.00 135.66 3l3h s PRO 32 Ca -0.01 0.32 -0.03 0.00 0.04 0.00 0.00 61.00 61.32 3l3h s PRO 32 Cb -0.04 -1.70 0.31 0.00 0.04 0.00 0.00 34.50 33.11 3l3h s PRO 32 CO -0.01 -2.98 1.79 -1.00 0.04 0.00 0.00 177.00 174.85 3l3h h PRO 33 N -2.06 0.93 -6.39 0.56 0.13 -2.00 -3.44 132.00 119.72 3l3h h PRO 33 Ca -0.52 -0.20 -0.60 0.00 -0.87 0.00 0.00 66.00 63.81 3l3h h PRO 33 Cb 1.32 -0.14 0.04 0.00 0.13 0.00 0.00 31.00 32.36 3l3h h PRO 33 CO 0.52 0.83 0.93 1.58 -0.23 0.00 0.00 178.00 181.63 3l3h n HIS 34 N -4.26 2.28 -3.69 1.56 -0.00 -1.26 -4.96 115.22 104.88 3l3h n HIS 34 Ca 0.04 0.15 -0.14 0.00 0.46 0.00 0.00 57.72 58.23 3l3h n HIS 34 Cb 0.24 -2.59 -0.08 0.00 -0.12 0.00 0.00 29.99 27.43 3l3h n HIS 34 CO 0.00 0.00 0.00 -1.50 0.46 0.00 0.00 176.34 175.30 3l3h s ILE 35 N 2.38 0.02 -0.22 3.57 2.07 -1.26 -4.66 121.20 123.10 3l3h s ILE 35 Ca 0.85 -0.18 0.01 0.00 -1.41 0.00 0.00 60.65 59.92 3l3h s ILE 35 Cb -0.69 -0.71 0.03 0.00 0.13 0.00 0.00 42.46 41.22 3l3h s ILE 35 CO 0.45 -0.10 -0.14 -1.61 -1.91 0.00 0.00 174.94 171.62 3l3h s GLU 36 N -0.64 2.75 -0.14 3.50 2.02 -0.35 -5.00 118.70 120.83 3l3h s GLU 36 Ca -0.07 -1.01 0.01 0.00 0.02 0.00 0.00 54.97 53.92 3l3h s GLU 36 Cb -0.03 -2.75 -0.00 0.00 0.10 0.00 0.00 34.13 31.44 3l3h s GLU 36 CO 0.04 -0.35 -0.17 0.42 0.02 0.00 0.00 175.26 175.21 3l3h s ILE 37 N 1.24 2.52 -0.01 -1.63 1.01 -1.26 0.06 121.20 123.13 3l3h s ILE 37 Ca -0.00 -0.83 0.07 0.00 0.00 0.00 0.00 60.65 59.89 3l3h s ILE 37 Cb -0.16 -2.04 -0.02 0.00 0.01 0.00 0.00 42.46 40.25 3l3h s ILE 37 CO -0.09 0.53 -0.22 -1.10 0.00 0.00 0.00 174.94 174.06 3l3h s GLN 38 N 0.69 1.72 -0.13 2.79 -0.21 0.12 -4.99 119.66 119.66 3l3h s GLN 38 Ca -0.08 -0.81 -0.01 0.00 0.02 0.00 0.00 55.36 54.48 3l3h s GLN 38 Cb -0.16 -1.69 -0.02 0.00 1.00 0.00 0.00 33.01 32.14 3l3h s GLN 38 CO 0.02 0.46 -0.09 -1.64 -2.12 0.00 0.00 175.29 171.91 3l3h s MET 39 N -0.62 3.42 -0.01 2.91 -1.94 -1.26 0.73 119.30 122.53 3l3h s MET 39 Ca 0.08 -0.61 0.07 0.00 -1.71 0.00 0.00 55.69 53.53 3l3h s MET 39 Cb -0.08 -2.73 -0.02 0.00 2.01 0.00 0.00 34.83 34.00 3l3h s MET 39 CO -0.00 0.27 -0.24 -0.51 -0.01 0.00 0.00 175.02 174.53 3l3h s LEU 40 N 0.23 2.20 -0.24 -0.03 1.43 0.01 -1.37 118.68 120.91 3l3h s LEU 40 Ca -0.06 -0.44 -0.01 0.00 -1.03 0.00 0.00 54.13 52.59 3l3h s LEU 40 Cb -0.15 -1.38 0.02 0.00 0.03 0.00 0.00 46.19 44.72 3l3h s LEU 40 CO 0.04 0.31 -0.08 -0.75 0.23 0.00 0.00 176.35 176.10 3l3h s LYS 41 N -0.75 2.87 -1.43 1.70 2.20 0.35 -1.58 119.74 123.10 3l3h s LYS 41 Ca 0.11 -0.95 -0.10 0.00 -0.36 0.00 0.00 55.97 54.67 3l3h s LYS 41 Cb -0.10 -2.92 0.06 0.00 -1.51 0.00 0.00 37.83 33.36 3l3h s LYS 41 CO -0.00 -0.36 0.68 0.09 -0.36 0.00 0.00 175.35 175.39 3l3h n ASN 42 N 4.66 -4.61 -0.03 1.43 3.02 -0.41 -1.17 115.26 118.14 3l3h n ASN 42 Ca -0.17 -0.49 -0.00 0.00 -0.03 0.00 0.00 54.58 53.88 3l3h n ASN 42 Cb 0.47 -3.74 -0.00 0.00 -0.61 0.00 0.00 39.78 35.90 3l3h n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3l3h n GLY 43 N -1.42 0.47 3.34 7.41 0.00 -1.26 -5.03 105.19 108.70 3l3h n GLY 43 Ca -0.02 -0.28 -0.32 0.00 0.00 0.00 0.00 46.02 45.40 3l3h n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3l3h s LYS 44 N -0.70 3.02 0.06 1.61 2.20 -0.31 -5.06 119.74 120.54 3l3h s LYS 44 Ca 0.00 -0.76 -0.34 0.00 -0.36 0.00 0.00 55.97 54.51 3l3h s LYS 44 Cb 0.00 -2.44 -0.13 0.00 -1.51 0.00 0.00 37.83 33.75 3l3h s LYS 44 CO 0.00 0.31 1.72 1.63 -0.36 0.00 0.00 175.35 178.65 3l3h n LYS 45 N 3.20 2.21 -2.56 4.03 5.02 -1.26 -0.49 118.16 128.31 3l3h n LYS 45 Ca -0.18 0.80 -0.43 0.00 -2.02 0.00 0.00 58.31 56.49 3l3h n LYS 45 Cb 0.53 -2.61 -0.02 0.00 -0.02 0.00 0.00 35.03 32.90 3l3h n LYS 45 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 3l3h s ILE 46 N 2.34 4.50 0.30 -0.18 1.01 -0.47 -4.87 121.20 123.83 3l3h s ILE 46 Ca 0.85 1.80 -0.00 0.00 0.00 0.00 0.00 60.65 63.29 3l3h s ILE 46 Cb -0.67 -4.16 0.27 0.00 0.01 0.00 0.00 42.46 37.91 3l3h s ILE 46 CO 0.43 -0.07 1.94 1.55 0.00 0.00 0.00 174.94 178.79 3l3h h PRO 47 N 7.51 1.03 -3.38 2.79 0.13 -1.92 -3.34 132.00 134.83 3l3h h PRO 47 Ca -0.28 -0.06 -0.70 0.00 -0.87 0.00 0.00 66.00 64.08 3l3h h PRO 47 Cb 1.12 -0.23 -0.35 0.00 0.13 0.00 0.00 31.00 31.67 3l3h h PRO 47 CO 0.91 0.68 -0.18 0.21 -0.23 0.00 0.00 178.00 179.40 3l3h s LYS 48 N -5.91 3.08 -0.30 0.86 2.47 -1.26 -5.02 119.74 113.65 3l3h s LYS 48 Ca -0.11 -3.08 -0.10 0.00 -1.56 0.00 0.00 55.97 51.11 3l3h s LYS 48 Cb 0.19 -3.89 -0.02 0.00 -1.46 0.00 0.00 37.83 32.65 3l3h s LYS 48 CO 0.80 -1.24 0.16 0.08 0.16 0.00 0.00 175.35 175.30 3l3h s VAL 49 N -1.01 4.81 -0.15 4.02 1.01 -1.26 -4.37 120.40 123.45 3l3h s VAL 49 Ca 0.25 -0.23 -0.23 0.00 0.00 0.00 0.00 61.98 61.77 3l3h s VAL 49 Cb -0.10 -3.39 -0.02 0.00 0.00 0.00 0.00 36.38 32.86 3l3h s VAL 49 CO -0.10 0.14 0.72 -1.61 0.00 0.00 0.00 175.10 174.25 3l3h s GLU 50 N 1.66 4.30 -0.16 2.72 0.41 0.48 -4.96 118.70 123.16 3l3h s GLU 50 Ca 0.06 0.83 -0.04 0.00 -0.41 0.00 0.00 54.97 55.41 3l3h s GLU 50 Cb -0.17 -3.54 -0.03 0.00 -1.78 0.00 0.00 34.13 28.61 3l3h s GLU 50 CO 0.07 -0.20 -0.03 1.41 -0.49 0.00 0.00 175.26 176.02 3l3h s MET 51 N 1.73 3.66 1.05 1.61 1.75 -1.26 -0.93 119.30 126.91 3l3h s MET 51 Ca 0.34 -0.52 -0.17 0.00 -1.25 0.00 0.00 55.69 54.10 3l3h s MET 51 Cb -0.17 -2.93 0.23 0.00 2.84 0.00 0.00 34.83 34.80 3l3h s MET 51 CO 0.13 0.22 1.21 -1.54 -0.65 0.00 0.00 175.02 174.39 3l3h s SER 52 N 0.42 2.29 0.50 1.11 1.04 -0.30 -5.04 113.70 113.73 3l3h s SER 52 Ca -0.04 0.50 -0.08 0.00 0.48 0.00 0.00 55.95 56.82 3l3h s SER 52 Cb -0.14 -0.69 -0.04 0.00 0.10 0.00 0.00 66.02 65.24 3l3h s SER 52 CO 0.03 -3.26 0.84 -1.81 0.98 0.00 0.00 173.24 170.02 3l3h s ASP 53 N -4.38 6.32 0.24 7.02 -0.00 -1.26 -4.77 116.67 119.83 3l3h s ASP 53 Ca 0.71 1.10 -0.30 0.00 -0.00 0.00 0.00 52.55 54.06 3l3h s ASP 53 Cb -0.08 -2.32 -0.09 0.00 -0.00 0.00 0.00 42.92 40.43 3l3h s ASP 53 CO 0.54 -0.61 1.28 -0.32 -0.00 0.00 0.00 175.17 176.06 3l3h s MET 54 N -4.65 4.41 0.13 8.23 -2.45 -1.26 -4.71 119.30 119.01 3l3h s MET 54 Ca 0.50 2.05 -0.01 0.00 -1.25 0.00 0.00 55.69 56.98 3l3h s MET 54 Cb -0.10 -3.17 -0.04 0.00 1.25 0.00 0.00 34.83 32.77 3l3h s MET 54 CO 0.44 -0.18 0.07 -1.12 1.05 0.00 0.00 175.02 175.28 3l3h s SER 55 N 0.01 0.29 0.09 1.11 0.01 -0.92 -5.04 113.70 109.25 3l3h s SER 55 Ca 0.53 -1.20 0.02 0.00 1.31 0.00 0.00 55.95 56.61 3l3h s SER 55 Cb -0.37 0.30 -0.04 0.00 0.21 0.00 0.00 66.02 66.13 3l3h s SER 55 CO 0.42 -0.74 -0.07 0.72 0.41 0.00 0.00 173.24 173.98 3l3h s PHE 56 N -4.05 0.87 0.62 2.43 -0.12 -1.26 -0.43 117.98 116.04 3l3h s PHE 56 Ca 0.24 -0.87 0.06 0.00 -0.05 0.00 0.00 56.93 56.31 3l3h s PHE 56 Cb 0.07 -0.50 0.10 0.00 -0.63 0.00 0.00 43.02 42.06 3l3h s PHE 56 CO 0.02 -0.14 0.85 -1.12 -0.05 0.00 0.00 175.22 174.78 3l3h s SER 57 N -2.88 4.86 0.18 1.98 0.01 0.05 -4.94 113.70 112.96 3l3h s SER 57 Ca 0.09 -0.64 0.18 0.00 1.31 0.00 0.00 55.95 56.89 3l3h s SER 57 Cb 0.04 0.12 0.80 0.00 0.21 0.00 0.00 66.02 67.19 3l3h s SER 57 CO -0.04 -1.49 1.54 2.29 0.41 0.00 0.00 173.24 175.95 3l3h n LYS 58 N -2.44 0.11 -0.21 12.44 2.85 -1.26 -0.86 118.16 128.79 3l3h n LYS 58 Ca 0.15 0.44 0.10 0.00 -1.05 0.00 0.00 58.31 57.95 3l3h n LYS 58 Cb 0.61 -1.75 0.27 0.00 -0.65 0.00 0.00 35.03 33.50 3l3h n LYS 58 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 177.40 176.95 3l3h n ASP 59 N -1.97 2.87 0.00 -5.58 5.75 -1.26 -4.96 116.55 111.40 3l3h n ASP 59 Ca 0.01 -1.94 0.00 0.00 -0.01 0.00 0.00 54.79 52.86 3l3h n ASP 59 Cb 0.14 -0.28 0.00 0.00 -1.03 0.00 0.00 41.12 39.95 3l3h n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3l3h n TRP 60 N 1.08 0.00 -2.17 2.11 7.02 -0.04 -5.02 117.44 120.42 3l3h n TRP 60 Ca 0.18 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.30 3l3h n TRP 60 Cb 0.48 0.00 0.01 0.00 -2.42 0.00 0.00 31.31 29.38 3l3h n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3l3h s SER 61 N -1.25 5.79 0.27 -0.99 1.04 -1.26 -4.58 113.70 112.72 3l3h s SER 61 Ca 0.00 2.34 -0.09 0.00 0.48 0.00 0.00 55.95 58.68 3l3h s SER 61 Cb 0.00 -2.60 -0.07 0.00 0.10 0.00 0.00 66.02 63.45 3l3h s SER 61 CO 0.00 -1.18 0.59 -0.36 0.98 0.00 0.00 173.24 173.27 3l3h s PHE 62 N -1.59 3.44 0.01 5.02 0.08 -0.03 -0.77 117.98 124.14 3l3h s PHE 62 Ca 0.69 0.84 -0.07 0.00 0.12 0.00 0.00 56.93 58.51 3l3h s PHE 62 Cb -0.29 -2.25 -0.00 0.00 -0.57 0.00 0.00 43.02 39.91 3l3h s PHE 62 CO 0.34 0.18 0.13 1.52 -0.10 0.00 0.00 175.22 177.30 3l3h s TYR 63 N -1.97 0.07 -0.07 0.36 1.13 0.43 -2.13 117.35 115.16 3l3h s TYR 63 Ca 0.47 -0.20 -0.18 0.00 -1.41 0.00 0.00 57.07 55.76 3l3h s TYR 63 Cb -0.11 -0.06 0.04 0.00 -1.10 0.00 0.00 41.96 40.73 3l3h s TYR 63 CO 0.25 -0.31 0.42 -1.50 -2.51 0.00 0.00 175.55 171.90 3l3h s ILE 64 N -1.63 0.03 -0.18 -3.49 2.07 -0.41 -2.17 121.20 115.42 3l3h s ILE 64 Ca -0.13 -0.24 -0.02 0.00 -1.41 0.00 0.00 60.65 58.85 3l3h s ILE 64 Cb -0.06 -0.69 -0.01 0.00 0.13 0.00 0.00 42.46 41.83 3l3h s ILE 64 CO 0.00 -0.13 -0.09 -0.22 -1.91 0.00 0.00 174.94 172.60 3l3h s LEU 65 N -0.80 2.80 -0.17 8.50 2.96 -1.26 -1.78 118.68 128.93 3l3h s LEU 65 Ca -0.09 -0.36 -0.04 0.00 -0.22 0.00 0.00 54.13 53.42 3l3h s LEU 65 Cb -0.04 -1.67 -0.03 0.00 0.50 0.00 0.00 46.19 44.95 3l3h s LEU 65 CO 0.04 0.07 -0.02 0.00 -1.32 0.00 0.00 176.35 175.12 3l3h s ALA 66 N 0.93 3.03 0.02 5.97 0.00 -0.10 -1.15 121.76 130.46 3l3h s ALA 66 Ca -0.02 -0.87 0.02 0.00 0.00 0.00 0.00 51.96 51.10 3l3h s ALA 66 Cb -0.15 -1.64 -0.01 0.00 0.00 0.00 0.00 23.12 21.32 3l3h s ALA 66 CO -0.00 0.11 -0.07 -3.38 0.00 0.00 0.00 175.76 172.41 3l3h s HIS 67 N 0.55 0.64 0.04 0.00 -3.43 -0.11 0.53 115.29 113.51 3l3h s HIS 67 Ca -0.02 -0.31 -0.04 0.00 -0.80 0.00 0.00 55.06 53.89 3l3h s HIS 67 Cb -0.14 -0.39 -0.02 0.00 -1.43 0.00 0.00 32.58 30.60 3l3h s HIS 67 CO 0.02 -0.04 0.06 -0.08 -2.00 0.00 0.00 174.74 172.70 3l3h s THR 68 N -0.78 0.14 0.14 -5.38 -1.32 -0.52 -0.39 115.64 107.54 3l3h s THR 68 Ca -0.04 -1.15 -0.30 0.00 -1.21 0.00 0.00 61.69 59.00 3l3h s THR 68 Cb -0.06 -0.85 -0.07 0.00 -1.51 0.00 0.00 72.50 70.01 3l3h s THR 68 CO 0.00 -0.63 1.10 -1.61 -2.21 0.00 0.00 174.62 171.27 3l3h s GLU 69 N -2.54 4.57 0.08 7.08 2.02 -1.26 -0.33 118.70 128.31 3l3h s GLU 69 Ca -0.06 1.68 -0.16 0.00 0.02 0.00 0.00 54.97 56.46 3l3h s GLU 69 Cb -0.02 -3.31 0.03 0.00 0.10 0.00 0.00 34.13 30.94 3l3h s GLU 69 CO -0.04 0.03 0.38 -0.59 0.02 0.00 0.00 175.26 175.05 3l3h s PHE 70 N 0.07 -0.20 -0.27 1.61 -0.00 -0.74 -4.88 117.98 113.57 3l3h s PHE 70 Ca 0.51 0.03 0.02 0.00 -0.00 0.00 0.00 56.93 57.48 3l3h s PHE 70 Cb -0.28 0.20 0.07 0.00 -0.00 0.00 0.00 43.02 43.02 3l3h s PHE 70 CO 0.33 -0.61 -0.02 0.99 -0.00 0.00 0.00 175.22 175.91 3l3h s THR 71 N -3.06 1.70 0.42 -4.49 2.01 -1.26 -1.13 115.64 109.83 3l3h s THR 71 Ca -0.02 -1.56 -0.26 0.00 0.31 0.00 0.00 61.69 60.17 3l3h s THR 71 Cb 0.01 -2.05 -0.08 0.00 0.01 0.00 0.00 72.50 70.38 3l3h s THR 71 CO -0.07 -0.29 1.31 -2.16 -0.69 0.00 0.00 174.62 172.73 3l3h s PRO 72 N 1.27 3.89 0.36 4.92 0.04 -1.26 -4.82 135.00 139.41 3l3h s PRO 72 Ca -0.00 2.18 0.06 0.00 0.04 0.00 0.00 61.00 63.27 3l3h s PRO 72 Cb -0.19 -2.71 -0.03 0.00 0.04 0.00 0.00 34.50 31.61 3l3h s PRO 72 CO -0.09 -0.56 0.22 0.95 0.04 0.00 0.00 177.00 177.56 3l3h s THR 73 N -1.27 0.22 0.18 1.26 -4.23 -1.26 -0.64 115.64 109.90 3l3h s THR 73 Ca 0.58 -2.00 -0.04 0.00 -1.18 0.00 0.00 61.69 59.05 3l3h s THR 73 Cb -0.38 -2.42 -0.06 0.00 1.34 0.00 0.00 72.50 70.98 3l3h s THR 73 CO 0.49 0.00 1.50 -0.08 -0.54 0.00 0.00 174.62 175.99 3l3h h GLU 74 N 1.99 0.60 0.00 3.99 4.81 -1.97 -3.37 114.58 120.62 3l3h h GLU 74 Ca -0.29 -0.37 -0.32 0.00 -0.13 0.00 0.00 59.36 58.25 3l3h h GLU 74 Cb 1.25 0.04 -0.06 0.00 0.63 0.00 0.00 28.75 30.61 3l3h h GLU 74 CO 0.44 0.99 -2.31 0.25 -0.73 0.00 0.00 179.01 177.65 3l3h n THR 75 N -3.97 1.20 -2.31 0.32 -2.24 -1.26 -4.98 114.28 101.05 3l3h n THR 75 Ca -0.03 -0.80 -0.39 0.00 -2.27 0.00 0.00 64.05 60.56 3l3h n THR 75 Cb 0.60 -0.42 -0.03 0.00 -2.10 0.00 0.00 70.33 68.39 3l3h n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 3l3h s ASP 76 N -5.31 6.77 0.04 3.42 1.01 -1.26 -5.05 116.67 116.29 3l3h s ASP 76 Ca -0.10 2.39 0.04 0.00 0.71 0.00 0.00 52.55 55.60 3l3h s ASP 76 Cb 0.07 -2.62 -0.04 0.00 1.01 0.00 0.00 42.92 41.34 3l3h s ASP 76 CO 0.82 -0.51 -0.04 0.42 0.21 0.00 0.00 175.17 176.06 3l3h s THR 77 N -1.30 3.78 0.04 -1.27 -4.23 -1.26 -4.72 115.64 106.68 3l3h s THR 77 Ca 0.52 -0.89 0.05 0.00 -1.18 0.00 0.00 61.69 60.19 3l3h s THR 77 Cb -0.33 -2.71 -0.02 0.00 1.34 0.00 0.00 72.50 70.78 3l3h s THR 77 CO 0.42 0.27 -0.14 -0.31 -0.54 0.00 0.00 174.62 174.31 3l3h s TYR 78 N -1.13 1.26 0.09 3.99 1.51 -1.26 -1.29 117.35 120.51 3l3h s TYR 78 Ca 0.21 -0.34 -0.15 0.00 -1.01 0.00 0.00 57.07 55.77 3l3h s TYR 78 Cb -0.11 -0.75 0.03 0.00 -0.11 0.00 0.00 41.96 41.01 3l3h s TYR 78 CO 0.12 0.03 0.35 0.00 -1.11 0.00 0.00 175.55 174.94 3l3h s ALA 79 N -0.81 -0.78 -0.14 3.71 0.00 -0.62 0.89 121.76 124.02 3l3h s ALA 79 Ca 0.02 -0.05 0.02 0.00 0.00 0.00 0.00 51.96 51.95 3l3h s ALA 79 Cb -0.08 0.51 0.00 0.00 0.00 0.00 0.00 23.12 23.56 3l3h s ALA 79 CO 0.01 -0.53 -0.19 0.00 0.00 0.00 0.00 175.76 175.05 3l3h s ARG 81 N 0.73 3.71 -0.11 0.00 3.52 0.22 -0.24 118.95 126.79 3l3h s ARG 81 Ca -0.08 -0.49 0.00 0.00 -0.13 0.00 0.00 55.73 55.04 3l3h s ARG 81 Cb -0.16 -3.02 0.02 0.00 -1.56 0.00 0.00 34.95 30.23 3l3h s ARG 81 CO 0.01 0.18 -0.11 0.08 -0.81 0.00 0.00 175.30 174.65 3l3h s VAL 82 N 0.56 1.22 -0.18 7.11 1.01 0.12 0.15 120.40 130.39 3l3h s VAL 82 Ca -0.01 -0.43 -0.05 0.00 0.00 0.00 0.00 61.98 61.48 3l3h s VAL 82 Cb -0.14 -1.18 -0.03 0.00 0.00 0.00 0.00 36.38 35.03 3l3h s VAL 82 CO 0.02 0.40 0.01 -0.75 0.00 0.00 0.00 175.10 174.78 3l3h s LYS 83 N 1.42 3.76 -0.15 2.72 2.20 0.11 -1.19 119.74 128.61 3l3h s LYS 83 Ca 0.01 -0.46 -0.23 0.00 -0.36 0.00 0.00 55.97 54.93 3l3h s LYS 83 Cb -0.13 -3.07 0.06 0.00 -1.51 0.00 0.00 37.83 33.17 3l3h s LYS 83 CO -0.06 0.18 0.58 -1.58 -0.36 0.00 0.00 175.35 174.11 3l3h s HIS 84 N 0.57 -0.59 0.51 4.03 2.46 -1.26 -1.22 115.29 119.79 3l3h s HIS 84 Ca -0.00 1.28 0.34 0.00 0.47 0.00 0.00 55.06 57.15 3l3h s HIS 84 Cb -0.14 0.26 1.48 0.00 -0.13 0.00 0.00 32.58 34.05 3l3h s HIS 84 CO 0.02 -0.41 1.77 -0.44 -2.47 0.00 0.00 174.74 173.21 3l3h h ASP 85 N 4.39 0.10 0.93 9.88 3.32 -1.94 -1.09 116.42 132.02 3l3h h ASP 85 Ca -0.28 0.02 0.00 0.00 0.02 0.00 0.00 57.03 56.79 3l3h h ASP 85 Cb 1.16 0.01 0.00 0.00 0.22 0.00 0.00 39.33 40.72 3l3h h ASP 85 CO 0.24 0.00 0.00 0.77 -1.72 0.00 0.00 179.24 178.53 3l3h h SER 86 N 0.08 0.00 -3.85 6.45 4.64 -1.87 -3.37 113.55 115.64 3l3h h SER 86 Ca 0.62 0.00 -0.69 0.00 -0.47 0.00 0.00 61.79 61.25 3l3h h SER 86 Cb 2.27 0.00 -0.22 0.00 -0.31 0.00 0.00 62.40 64.13 3l3h h SER 86 CO -0.09 0.00 -0.74 -0.04 -0.87 0.00 0.00 176.83 175.09 3l3h s MET 87 N -3.43 2.67 0.46 4.77 -1.94 -0.42 -4.88 119.30 116.54 3l3h s MET 87 Ca 0.04 -0.65 0.16 0.00 -1.71 0.00 0.00 55.69 53.53 3l3h s MET 87 Cb 0.09 -2.47 1.08 0.00 2.01 0.00 0.00 34.83 35.54 3l3h s MET 87 CO 0.47 0.59 2.01 0.00 -0.01 0.00 0.00 175.02 178.09 3l3h h ALA 88 N 5.46 1.64 -2.56 3.03 0.00 -1.85 -3.45 119.26 121.53 3l3h h ALA 88 Ca -0.45 -0.15 -0.11 0.00 0.00 0.00 0.00 54.91 54.20 3l3h h ALA 88 Cb 1.16 -0.03 -0.18 0.00 0.00 0.00 0.00 17.79 18.75 3l3h h ALA 88 CO 0.52 0.21 -0.31 -1.83 0.00 0.00 0.00 179.25 177.84 3l3h s GLU 89 N -4.58 0.72 0.23 0.00 -1.05 -1.26 -5.14 118.70 107.62 3l3h s GLU 89 Ca -0.04 -0.44 -0.31 0.00 -0.15 0.00 0.00 54.97 54.03 3l3h s GLU 89 Cb 0.15 0.31 -0.13 0.00 -0.44 0.00 0.00 34.13 34.02 3l3h s GLU 89 CO 0.68 -0.22 1.41 -2.30 0.95 0.00 0.00 175.26 175.78 3l3h n PRO 90 N 0.85 2.02 -3.56 -4.83 -0.02 -1.26 -4.92 135.00 123.28 3l3h n PRO 90 Ca -0.20 0.72 -0.37 0.00 -2.02 0.00 0.00 63.50 61.63 3l3h n PRO 90 Cb 0.58 -2.38 -0.09 0.00 -0.02 0.00 0.00 33.50 31.59 3l3h n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3l3h s LYS 91 N -0.35 4.06 -0.30 -0.52 2.20 -0.33 -4.87 119.74 119.62 3l3h s LYS 91 Ca 0.69 -0.15 -0.10 0.00 -0.36 0.00 0.00 55.97 56.04 3l3h s LYS 91 Cb -0.65 -3.57 -0.02 0.00 -1.51 0.00 0.00 37.83 32.07 3l3h s LYS 91 CO 0.49 -0.04 0.16 0.99 -0.36 0.00 0.00 175.35 176.59 3l3h s THR 92 N 1.35 4.77 -0.25 3.43 2.01 -1.26 -0.70 115.64 124.99 3l3h s THR 92 Ca 0.10 -0.28 -0.05 0.00 0.31 0.00 0.00 61.69 61.78 3l3h s THR 92 Cb -0.14 -3.39 -0.01 0.00 0.01 0.00 0.00 72.50 68.97 3l3h s THR 92 CO 0.07 0.11 0.01 -0.69 -0.69 0.00 0.00 174.62 173.43 3l3h s VAL 93 N 1.65 3.65 0.44 3.82 1.01 0.67 -4.94 120.40 126.70 3l3h s VAL 93 Ca 0.05 -0.52 -0.21 0.00 0.00 0.00 0.00 61.98 61.30 3l3h s VAL 93 Cb -0.17 -2.74 -0.10 0.00 0.00 0.00 0.00 36.38 33.37 3l3h s VAL 93 CO 0.07 0.31 0.99 -0.31 0.00 0.00 0.00 175.10 176.16 3l3h s TYR 94 N 1.50 3.22 -0.09 5.22 2.02 -1.26 -0.44 117.35 127.52 3l3h s TYR 94 Ca 0.05 1.61 -0.30 0.00 -0.37 0.00 0.00 57.07 58.06 3l3h s TYR 94 Cb -0.15 -2.96 -0.03 0.00 -0.40 0.00 0.00 41.96 38.42 3l3h s TYR 94 CO -0.01 -0.39 1.24 -0.46 -1.57 0.00 0.00 175.55 174.37 3l3h s TRP 95 N -2.02 3.03 -0.28 2.71 -0.00 0.26 -4.85 118.94 117.79 3l3h s TRP 95 Ca 0.63 1.10 -0.03 0.00 -0.00 0.00 0.00 56.10 57.80 3l3h s TRP 95 Cb -0.13 -3.47 0.03 0.00 -0.00 0.00 0.00 33.47 29.89 3l3h s TRP 95 CO 0.17 -1.56 -0.01 0.34 -0.00 0.00 0.00 176.95 175.89 3l3h s ASP 96 N 1.70 4.66 0.58 5.86 -1.08 -1.26 -4.77 116.67 122.37 3l3h s ASP 96 Ca 0.56 -1.00 0.36 0.00 -0.52 0.00 0.00 52.55 51.95 3l3h s ASP 96 Cb -0.24 -1.72 1.68 0.00 -1.46 0.00 0.00 42.92 41.19 3l3h s ASP 96 CO 0.20 -0.19 2.11 0.08 0.52 0.00 0.00 175.17 177.88 3l3h h ARG 97 N 8.04 0.00 -0.00 4.34 0.11 -1.95 -0.62 114.38 124.30 3l3h h ARG 97 Ca -0.28 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.80 3l3h h ARG 97 Cb 1.09 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.17 3l3h h ARG 97 CO 0.56 0.02 -0.03 -0.25 0.10 0.00 0.00 179.97 180.37 3l3h n ASP 98 N -3.15 0.27 -0.36 0.08 8.00 -1.26 -4.92 116.55 115.20 3l3h n ASP 98 Ca -0.01 -0.70 0.05 0.00 0.71 0.00 0.00 54.79 54.83 3l3h n ASP 98 Cb 0.23 -0.09 0.04 0.00 -0.02 0.00 0.00 41.12 41.28 3l3h n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04