#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3e6h s GLN 2 N 0.00 1.01 -0.06 0.38 -0.21 -1.26 -4.61 119.66 114.90 3e6h s GLN 2 Ca 0.00 -1.06 0.00 0.00 0.02 0.00 0.00 55.36 54.33 3e6h s GLN 2 Cb 0.00 -1.16 0.02 0.00 1.00 0.00 0.00 33.01 32.88 3e6h s GLN 2 CO 0.00 0.27 -0.04 0.15 -2.12 0.00 0.00 175.29 173.55 3e6h s LYS 3 N -1.78 0.94 0.19 2.91 1.02 -0.09 -4.93 119.74 118.00 3e6h s LYS 3 Ca 0.03 -0.09 -0.30 0.00 0.02 0.00 0.00 55.97 55.63 3e6h s LYS 3 Cb -0.10 -1.04 -0.08 0.00 -0.52 0.00 0.00 37.83 36.09 3e6h s LYS 3 CO 0.03 -0.17 1.17 0.95 -0.92 0.00 0.00 175.35 176.41 3e6h s THR 4 N 1.34 3.61 0.35 2.17 -4.23 -1.26 -1.94 115.64 115.69 3e6h s THR 4 Ca -0.04 1.39 -0.28 0.00 -1.18 0.00 0.00 61.69 61.58 3e6h s THR 4 Cb -0.14 -3.89 -0.10 0.00 1.34 0.00 0.00 72.50 69.72 3e6h s THR 4 CO -0.03 0.24 1.29 -2.16 -0.54 0.00 0.00 174.62 173.43 3e6h s PRO 5 N -0.41 4.26 -0.22 3.99 0.04 -1.26 -4.54 135.00 136.87 3e6h s PRO 5 Ca 0.51 2.17 -0.12 0.00 0.04 0.00 0.00 61.00 63.60 3e6h s PRO 5 Cb -0.32 -2.98 -0.05 0.00 0.04 0.00 0.00 34.50 31.20 3e6h s PRO 5 CO 0.37 -0.26 0.21 -0.65 0.04 0.00 0.00 177.00 176.72 3e6h s GLN 6 N -1.92 4.13 -0.14 4.56 1.11 -0.19 -4.93 119.66 122.29 3e6h s GLN 6 Ca 0.51 -0.13 -0.02 0.00 0.01 0.00 0.00 55.36 55.73 3e6h s GLN 6 Cb -0.39 -3.51 -0.02 0.00 -1.01 0.00 0.00 33.01 28.09 3e6h s GLN 6 CO 0.51 0.10 -0.08 0.42 0.01 0.00 0.00 175.29 176.25 3e6h s ILE 7 N 0.93 3.48 -0.09 1.08 1.01 -1.26 -1.65 121.20 124.69 3e6h s ILE 7 Ca 0.11 -0.51 0.02 0.00 0.00 0.00 0.00 60.65 60.27 3e6h s ILE 7 Cb -0.13 -2.49 0.01 0.00 0.01 0.00 0.00 42.46 39.86 3e6h s ILE 7 CO 0.04 0.51 -0.14 -1.10 0.00 0.00 0.00 174.94 174.25 3e6h s GLN 8 N 0.34 2.04 -0.14 2.79 -0.21 -0.41 -4.98 119.66 119.09 3e6h s GLN 8 Ca -0.07 -0.51 0.02 0.00 0.02 0.00 0.00 55.36 54.82 3e6h s GLN 8 Cb -0.15 -1.72 0.01 0.00 1.00 0.00 0.00 33.01 32.16 3e6h s GLN 8 CO 0.04 -0.02 -0.21 0.08 -2.12 0.00 0.00 175.29 173.06 3e6h s VAL 9 N 0.86 2.00 0.17 1.09 1.01 -1.26 0.52 120.40 124.78 3e6h s VAL 9 Ca -0.10 -0.94 -0.23 0.00 0.00 0.00 0.00 61.98 60.71 3e6h s VAL 9 Cb -0.15 -1.78 0.06 0.00 0.00 0.00 0.00 36.38 34.51 3e6h s VAL 9 CO 0.01 0.54 0.63 -0.72 0.00 0.00 0.00 175.10 175.56 3e6h s TYR 10 N 0.93 -0.48 0.37 5.22 1.13 -0.50 -4.67 117.35 119.35 3e6h s TYR 10 Ca -0.05 0.23 0.02 0.00 -1.41 0.00 0.00 57.07 55.87 3e6h s TYR 10 Cb -0.15 0.58 -0.02 0.00 -1.10 0.00 0.00 41.96 41.27 3e6h s TYR 10 CO -0.04 -0.89 0.56 -1.54 -2.51 0.00 0.00 175.55 171.13 3e6h s SER 11 N -2.76 6.10 0.10 -0.18 1.04 -1.26 0.63 113.70 117.36 3e6h s SER 11 Ca 0.03 0.26 -0.19 0.00 0.48 0.00 0.00 55.95 56.53 3e6h s SER 11 Cb -0.02 -1.73 -0.08 0.00 0.10 0.00 0.00 66.02 64.30 3e6h s SER 11 CO -0.10 -0.43 1.66 -0.09 0.98 0.00 0.00 173.24 175.27 3e6h h ARG 12 N 0.70 0.32 -4.85 4.02 2.43 -0.88 -3.46 114.38 112.67 3e6h h ARG 12 Ca -0.48 -0.05 -0.32 0.00 -0.81 0.00 0.00 59.98 58.32 3e6h h ARG 12 Cb 1.24 -0.06 -0.15 0.00 -0.42 0.00 0.00 29.97 30.59 3e6h h ARG 12 CO 0.59 0.35 -0.64 -3.38 -1.51 0.00 0.00 179.97 175.37 3e6h s HIS 13 N -5.67 1.36 -0.17 2.20 -3.43 -1.26 -5.04 115.29 103.28 3e6h s HIS 13 Ca -0.13 -1.09 -0.40 0.00 -0.80 0.00 0.00 55.06 52.64 3e6h s HIS 13 Cb 0.08 -0.78 -0.17 0.00 -1.43 0.00 0.00 32.58 30.27 3e6h s HIS 13 CO 0.71 -0.26 1.53 -2.30 -2.00 0.00 0.00 174.74 172.41 3e6h n PRO 14 N -0.34 0.85 -2.05 -0.38 -0.02 -1.26 -4.86 135.00 126.93 3e6h n PRO 14 Ca -0.04 0.31 -0.41 0.00 -2.02 0.00 0.00 63.50 61.34 3e6h n PRO 14 Cb 0.65 -1.93 -0.02 0.00 -0.02 0.00 0.00 33.50 32.17 3e6h n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 3e6h s PRO 15 N 2.14 4.30 -0.02 0.52 0.04 -1.26 -5.03 135.00 135.69 3e6h s PRO 15 Ca 0.94 2.27 -0.00 0.00 0.04 0.00 0.00 61.00 64.25 3e6h s PRO 15 Cb -1.12 -3.09 0.03 0.00 0.04 0.00 0.00 34.50 30.36 3e6h s PRO 15 CO 0.61 -0.32 0.03 -1.21 0.04 0.00 0.00 177.00 176.16 3e6h s GLU 16 N -1.10 -0.04 0.28 4.56 2.02 -1.26 -5.09 118.70 118.07 3e6h s GLU 16 Ca 0.54 0.20 -0.30 0.00 0.02 0.00 0.00 54.97 55.43 3e6h s GLU 16 Cb -0.41 -0.25 -0.13 0.00 0.10 0.00 0.00 34.13 33.44 3e6h s GLU 16 CO 0.49 -0.17 1.42 0.09 0.02 0.00 0.00 175.26 177.10 3e6h n ASN 17 N 4.22 3.01 0.00 -0.19 3.02 -1.26 -1.93 115.26 122.13 3e6h n ASN 17 Ca -0.27 1.16 0.00 0.00 -0.03 0.00 0.00 54.58 55.44 3e6h n ASN 17 Cb 0.50 -1.48 0.00 0.00 -0.61 0.00 0.00 39.78 38.19 3e6h n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3e6h n GLY 18 N 1.73 0.57 3.22 7.41 0.00 -1.11 -4.99 105.19 112.02 3e6h n GLY 18 Ca 0.09 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.77 3e6h n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3e6h s LYS 19 N -0.41 3.19 0.57 1.61 1.02 -0.81 -5.02 119.74 119.87 3e6h s LYS 19 Ca 0.00 -0.73 -0.19 0.00 0.02 0.00 0.00 55.97 55.07 3e6h s LYS 19 Cb 0.00 -2.83 -0.07 0.00 -0.52 0.00 0.00 37.83 34.42 3e6h s LYS 19 CO 0.00 -0.21 0.86 -0.35 -0.92 0.00 0.00 175.35 174.73 3e6h n PRO 20 N 4.72 0.87 -2.69 -1.68 -0.04 -1.26 -4.08 135.00 130.84 3e6h n PRO 20 Ca -0.19 0.33 -0.07 0.00 -0.04 0.00 0.00 63.50 63.53 3e6h n PRO 20 Cb 0.50 -2.03 -0.00 0.00 -0.04 0.00 0.00 33.50 31.93 3e6h n PRO 20 CO 0.00 0.00 0.00 -1.71 -0.04 0.00 0.00 175.50 173.75 3e6h n ASN 21 N -0.25 -0.91 -3.93 3.54 2.85 0.12 -4.97 115.26 111.71 3e6h n ASN 21 Ca 0.12 -1.94 -0.24 0.00 -0.11 0.00 0.00 54.58 52.42 3e6h n ASN 21 Cb 0.46 1.61 -0.17 0.00 1.24 0.00 0.00 39.78 42.92 3e6h n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 3e6h s ILE 22 N -2.60 0.91 -0.11 -1.44 -1.09 -1.26 -1.54 121.20 114.08 3e6h s ILE 22 Ca 0.13 -0.29 -0.13 0.00 -2.23 0.00 0.00 60.65 58.13 3e6h s ILE 22 Cb -0.01 -0.90 -0.05 0.00 -1.58 0.00 0.00 42.46 39.92 3e6h s ILE 22 CO 0.09 0.32 0.31 -0.22 -1.23 0.00 0.00 174.94 174.22 3e6h s LEU 23 N 1.20 4.33 0.04 2.97 2.96 0.00 -0.09 118.68 130.10 3e6h s LEU 23 Ca -0.05 0.64 0.08 0.00 -0.22 0.00 0.00 54.13 54.59 3e6h s LEU 23 Cb -0.14 -2.40 -0.03 0.00 0.50 0.00 0.00 46.19 44.12 3e6h s LEU 23 CO -0.02 0.21 -0.24 0.20 -1.32 0.00 0.00 176.35 175.18 3e6h s ASN 24 N -0.19 3.36 -0.29 3.68 0.01 0.20 -2.11 114.94 119.60 3e6h s ASN 24 Ca 0.19 -0.53 -0.01 0.00 -0.71 0.00 0.00 52.86 51.80 3e6h s ASN 24 Cb -0.14 -0.40 0.09 0.00 0.41 0.00 0.00 41.25 41.22 3e6h s ASN 24 CO 0.07 0.26 0.08 0.00 -1.51 0.00 0.00 177.10 176.00 3e6h s TYR 26 N 1.59 3.24 -0.22 0.00 5.04 0.18 -1.46 117.35 125.73 3e6h s TYR 26 Ca 0.08 -0.54 -0.06 0.00 -2.44 0.00 0.00 57.07 54.11 3e6h s TYR 26 Cb -0.17 -2.55 -0.02 0.00 0.35 0.00 0.00 41.96 39.56 3e6h s TYR 26 CO -0.21 -0.54 0.02 0.08 -1.34 0.00 0.00 175.55 173.55 3e6h s VAL 27 N 1.68 4.01 0.37 3.14 1.01 -0.39 -1.29 120.40 128.92 3e6h s VAL 27 Ca 0.05 -0.29 0.06 0.00 0.00 0.00 0.00 61.98 61.80 3e6h s VAL 27 Cb -0.19 -2.83 -0.03 0.00 0.00 0.00 0.00 36.38 33.33 3e6h s VAL 27 CO 0.10 0.40 0.22 0.42 0.00 0.00 0.00 175.10 176.24 3e6h s THR 28 N 1.22 0.23 -1.31 3.92 -4.23 -0.66 -0.33 115.64 114.48 3e6h s THR 28 Ca 0.04 -2.00 -0.02 0.00 -1.18 0.00 0.00 61.69 58.53 3e6h s THR 28 Cb -0.15 -2.42 0.01 0.00 1.34 0.00 0.00 72.50 71.29 3e6h s THR 28 CO 0.02 0.00 0.12 0.00 -0.54 0.00 0.00 174.62 174.21 3e6h n GLN 29 N -0.75 -2.50 -4.23 3.99 1.13 -0.48 -1.02 117.38 113.51 3e6h n GLN 29 Ca 0.02 0.72 -0.24 0.00 -1.94 0.00 0.00 57.00 55.55 3e6h n GLN 29 Cb 0.63 -5.37 -0.07 0.00 0.11 0.00 0.00 30.24 25.54 3e6h n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 3e6h s PHE 30 N -2.81 2.82 -0.28 1.08 -0.12 -1.21 -4.26 117.98 113.19 3e6h s PHE 30 Ca 0.08 -0.17 -0.21 0.00 -0.05 0.00 0.00 56.93 56.58 3e6h s PHE 30 Cb -0.04 -1.30 0.12 0.00 -0.63 0.00 0.00 43.02 41.17 3e6h s PHE 30 CO 0.09 0.56 0.94 -1.58 -0.05 0.00 0.00 175.22 175.19 3e6h s HIS 31 N -2.03 -0.61 1.06 3.49 2.46 -0.82 -2.02 115.29 116.82 3e6h s HIS 31 Ca 0.30 1.35 -0.12 0.00 0.47 0.00 0.00 55.06 57.05 3e6h s HIS 31 Cb -0.08 0.38 0.22 0.00 -0.13 0.00 0.00 32.58 32.98 3e6h s HIS 31 CO 0.20 -0.30 1.07 -1.25 -2.47 0.00 0.00 174.74 171.99 3e6h s PRO 32 N 0.77 -0.08 0.55 2.88 0.04 -1.26 -0.92 135.00 136.98 3e6h s PRO 32 Ca -0.03 0.70 0.29 0.00 0.04 0.00 0.00 61.00 62.01 3e6h s PRO 32 Cb -0.05 -1.66 1.60 0.00 0.04 0.00 0.00 34.50 34.44 3e6h s PRO 32 CO -0.10 -3.12 2.13 -1.00 0.04 0.00 0.00 177.00 174.95 3e6h h PRO 33 N -2.18 0.00 -6.42 0.56 0.13 -1.99 -3.44 132.00 118.66 3e6h h PRO 33 Ca -0.57 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.03 3e6h h PRO 33 Cb 1.33 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.48 3e6h h PRO 33 CO 0.54 0.08 1.12 -1.58 -0.23 0.00 0.00 178.00 177.93 3e6h s HIS 34 N -4.27 1.92 0.08 1.56 2.46 -1.26 -4.96 115.29 110.83 3e6h s HIS 34 Ca -0.03 -0.05 -0.21 0.00 0.47 0.00 0.00 55.06 55.23 3e6h s HIS 34 Cb 0.13 -4.12 0.05 0.00 -0.13 0.00 0.00 32.58 28.52 3e6h s HIS 34 CO 0.56 -4.73 0.51 -1.50 -2.47 0.00 0.00 174.74 167.11 3e6h s ILE 35 N 3.40 0.03 -0.10 0.89 2.07 -1.26 -4.55 121.20 121.68 3e6h s ILE 35 Ca 0.81 -0.28 0.01 0.00 -1.41 0.00 0.00 60.65 59.78 3e6h s ILE 35 Cb -0.42 -1.02 0.02 0.00 0.13 0.00 0.00 42.46 41.17 3e6h s ILE 35 CO 0.36 -0.15 -0.12 -0.70 -1.91 0.00 0.00 174.94 172.42 3e6h s GLU 36 N -2.98 1.90 -0.12 3.50 2.12 -0.75 -5.01 118.70 117.36 3e6h s GLU 36 Ca -0.02 -0.44 0.03 0.00 0.36 0.00 0.00 54.97 54.89 3e6h s GLU 36 Cb -0.00 -1.69 0.01 0.00 0.26 0.00 0.00 34.13 32.71 3e6h s GLU 36 CO -0.06 -0.10 -0.20 0.42 -0.54 0.00 0.00 175.26 174.78 3e6h s ILE 37 N 1.10 1.88 -0.13 -3.70 1.01 -1.26 -1.26 121.20 118.85 3e6h s ILE 37 Ca -0.05 -0.88 0.00 0.00 0.00 0.00 0.00 60.65 59.72 3e6h s ILE 37 Cb -0.14 -1.67 0.02 0.00 0.01 0.00 0.00 42.46 40.68 3e6h s ILE 37 CO -0.02 0.52 -0.12 -1.10 0.00 0.00 0.00 174.94 174.22 3e6h s GLN 38 N 0.77 1.97 -0.12 2.79 -1.52 0.38 -4.99 119.66 118.94 3e6h s GLN 38 Ca -0.09 -0.44 -0.17 0.00 -1.95 0.00 0.00 55.36 52.70 3e6h s GLN 38 Cb -0.16 -1.85 -0.04 0.00 -0.22 0.00 0.00 33.01 30.74 3e6h s GLN 38 CO 0.00 -0.21 0.45 -1.64 -0.25 0.00 0.00 175.29 173.64 3e6h s MET 39 N 1.46 4.32 0.12 2.91 -1.94 -1.26 -0.33 119.30 124.57 3e6h s MET 39 Ca 0.02 0.40 0.10 0.00 -1.71 0.00 0.00 55.69 54.51 3e6h s MET 39 Cb -0.13 -3.43 -0.04 0.00 2.01 0.00 0.00 34.83 33.24 3e6h s MET 39 CO -0.08 0.19 -0.26 -0.51 -0.01 0.00 0.00 175.02 174.35 3e6h s LEU 40 N 0.54 2.30 -0.18 -0.03 1.43 0.96 -1.58 118.68 122.12 3e6h s LEU 40 Ca 0.25 -0.72 0.00 0.00 -1.03 0.00 0.00 54.13 52.63 3e6h s LEU 40 Cb -0.15 -1.19 0.04 0.00 0.03 0.00 0.00 46.19 44.92 3e6h s LEU 40 CO 0.10 0.18 -0.11 -0.75 0.23 0.00 0.00 176.35 175.99 3e6h s LYS 41 N -1.95 2.02 -1.48 1.70 2.47 0.18 -1.63 119.74 121.06 3e6h s LYS 41 Ca 0.13 -0.70 -0.10 0.00 -1.56 0.00 0.00 55.97 53.74 3e6h s LYS 41 Cb -0.10 -2.25 0.06 0.00 -1.46 0.00 0.00 37.83 34.09 3e6h s LYS 41 CO 0.05 -0.37 0.88 0.09 0.16 0.00 0.00 175.35 176.17 3e6h n ASN 42 N 4.74 -3.60 0.00 1.43 3.02 0.20 -0.96 115.26 120.09 3e6h n ASN 42 Ca -0.15 -0.81 0.00 0.00 -0.03 0.00 0.00 54.58 53.59 3e6h n ASN 42 Cb 0.48 -3.85 0.00 0.00 -0.61 0.00 0.00 39.78 35.80 3e6h n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3e6h n GLY 43 N -1.67 0.63 3.28 7.41 0.00 -1.26 -5.01 105.19 108.57 3e6h n GLY 43 Ca -0.06 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.64 3e6h n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3e6h s LYS 44 N -0.27 2.39 0.32 1.61 2.20 -0.14 -5.07 119.74 120.79 3e6h s LYS 44 Ca 0.00 -0.91 -0.29 0.00 -0.36 0.00 0.00 55.97 54.40 3e6h s LYS 44 Cb 0.00 -2.12 -0.12 0.00 -1.51 0.00 0.00 37.83 34.09 3e6h s LYS 44 CO 0.00 0.45 1.49 1.63 -0.36 0.00 0.00 175.35 178.56 3e6h n LYS 45 N 2.76 2.51 -3.14 4.03 5.02 -1.26 0.50 118.16 128.58 3e6h n LYS 45 Ca -0.17 0.89 -0.40 0.00 -2.02 0.00 0.00 58.31 56.61 3e6h n LYS 45 Cb 0.52 -2.60 -0.06 0.00 -0.02 0.00 0.00 35.03 32.86 3e6h n LYS 45 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 3e6h s ILE 46 N -0.49 5.03 0.04 -0.18 1.01 -0.62 -4.79 121.20 121.21 3e6h s ILE 46 Ca 0.60 1.14 -0.31 0.00 0.00 0.00 0.00 60.65 62.09 3e6h s ILE 46 Cb -0.52 -3.93 -0.17 0.00 0.01 0.00 0.00 42.46 37.85 3e6h s ILE 46 CO 0.55 0.11 1.40 -0.65 0.00 0.00 0.00 174.94 176.36 3e6h h PRO 47 N 7.53 -1.06 -5.91 2.79 0.11 -1.93 -3.38 132.00 130.15 3e6h h PRO 47 Ca -0.31 0.07 -0.57 0.00 0.11 0.00 0.00 66.00 65.30 3e6h h PRO 47 Cb 1.14 0.24 -0.08 0.00 0.11 0.00 0.00 31.00 32.41 3e6h h PRO 47 CO 0.77 -0.71 1.65 -1.59 -0.21 0.00 0.00 178.00 177.91 3e6h s LYS 48 N -5.32 3.53 -0.10 1.05 0.00 -1.26 -4.92 119.74 112.72 3e6h s LYS 48 Ca -0.16 -1.37 0.01 0.00 0.00 0.00 0.00 55.97 54.45 3e6h s LYS 48 Cb 0.02 -5.39 0.02 0.00 0.00 0.00 0.00 37.83 32.48 3e6h s LYS 48 CO 0.48 -2.52 -0.11 0.08 0.00 0.00 0.00 175.35 173.28 3e6h s VAL 49 N 5.80 1.21 0.13 1.79 1.01 -1.26 -4.62 120.40 124.46 3e6h s VAL 49 Ca 0.54 -0.45 0.04 0.00 0.00 0.00 0.00 61.98 62.11 3e6h s VAL 49 Cb 0.01 -1.15 -0.04 0.00 0.00 0.00 0.00 36.38 35.19 3e6h s VAL 49 CO -0.00 0.39 0.11 -1.61 0.00 0.00 0.00 175.10 173.99 3e6h s GLU 50 N 1.24 2.89 0.01 2.72 0.41 -0.30 -4.93 118.70 120.74 3e6h s GLU 50 Ca -0.03 -0.79 0.03 0.00 -0.41 0.00 0.00 54.97 53.77 3e6h s GLU 50 Cb -0.14 -2.68 -0.01 0.00 -1.78 0.00 0.00 34.13 29.52 3e6h s GLU 50 CO -0.04 0.52 -0.09 -1.64 -0.49 0.00 0.00 175.26 173.52 3e6h s MET 51 N -2.79 0.66 0.77 1.61 -1.94 -1.26 -0.55 119.30 115.80 3e6h s MET 51 Ca 0.30 -0.43 -0.11 0.00 -1.71 0.00 0.00 55.69 53.74 3e6h s MET 51 Cb -0.11 -0.61 0.06 0.00 2.01 0.00 0.00 34.83 36.18 3e6h s MET 51 CO 0.23 0.16 1.08 -1.54 -0.01 0.00 0.00 175.02 174.94 3e6h s SER 52 N -0.57 4.61 0.07 3.03 1.04 0.17 -4.97 113.70 117.08 3e6h s SER 52 Ca 0.01 1.60 -0.31 0.00 0.48 0.00 0.00 55.95 57.72 3e6h s SER 52 Cb -0.05 -2.36 -0.06 0.00 0.10 0.00 0.00 66.02 63.65 3e6h s SER 52 CO 0.00 -1.93 1.27 -1.81 0.98 0.00 0.00 173.24 171.75 3e6h s ASP 53 N -3.63 6.98 0.37 7.02 1.01 -1.26 -4.61 116.67 122.55 3e6h s ASP 53 Ca 0.60 2.12 -0.28 0.00 0.71 0.00 0.00 52.55 55.70 3e6h s ASP 53 Cb -0.16 -2.58 -0.11 0.00 1.01 0.00 0.00 42.92 41.08 3e6h s ASP 53 CO 0.55 -0.55 1.49 -0.32 0.21 0.00 0.00 175.17 176.56 3e6h s MET 54 N 1.18 4.11 0.10 8.23 -2.45 -1.26 -4.94 119.30 124.27 3e6h s MET 54 Ca 0.61 2.57 0.02 0.00 -1.25 0.00 0.00 55.69 57.64 3e6h s MET 54 Cb -0.32 -2.97 -0.01 0.00 1.25 0.00 0.00 34.83 32.79 3e6h s MET 54 CO 0.29 -0.53 0.10 0.45 1.05 0.00 0.00 175.02 176.37 3e6h n SER 55 N 0.49 -0.25 -4.12 1.11 2.88 -1.04 -5.00 113.62 107.69 3e6h n SER 55 Ca 0.01 -1.62 -0.10 0.00 -1.33 0.00 0.00 58.87 55.84 3e6h n SER 55 Cb 0.39 0.55 -0.09 0.00 -0.75 0.00 0.00 64.21 64.31 3e6h n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3e6h s PHE 56 N -2.89 0.79 0.26 0.66 -0.12 -1.26 -1.24 117.98 114.17 3e6h s PHE 56 Ca 0.11 -1.16 0.03 0.00 -0.05 0.00 0.00 56.93 55.86 3e6h s PHE 56 Cb 0.00 -0.41 0.05 0.00 -0.63 0.00 0.00 43.02 42.03 3e6h s PHE 56 CO 0.08 -0.55 0.36 0.43 -0.05 0.00 0.00 175.22 175.48 3e6h n SER 57 N -0.12 0.76 -0.31 1.98 7.64 0.21 -4.94 113.62 118.85 3e6h n SER 57 Ca -0.06 -1.58 -0.00 0.00 1.01 0.00 0.00 58.87 58.24 3e6h n SER 57 Cb 0.64 -0.21 0.13 0.00 -1.01 0.00 0.00 64.21 63.75 3e6h n SER 57 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 3e6h h LYS 58 N 0.00 0.98 0.00 1.43 1.79 -2.03 0.08 116.57 118.83 3e6h h LYS 58 Ca -0.12 -0.06 0.00 0.00 -2.18 0.00 0.00 60.65 58.29 3e6h h LYS 58 Cb 0.51 -0.22 0.00 0.00 -1.58 0.00 0.00 32.23 30.94 3e6h h LYS 58 CO 0.15 0.65 0.00 -0.40 -1.08 0.00 0.00 179.45 178.78 3e6h n ASP 59 N -4.59 0.00 0.00 0.86 5.75 -1.26 -4.86 116.55 112.45 3e6h n ASP 59 Ca 0.11 -1.39 0.00 0.00 -0.01 0.00 0.00 54.79 53.50 3e6h n ASP 59 Cb 0.14 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.23 3e6h n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3e6h n TRP 60 N -0.68 0.00 -2.49 2.11 7.02 0.02 -5.01 117.44 118.40 3e6h n TRP 60 Ca 0.08 0.00 -0.40 0.00 -1.02 0.00 0.00 57.50 56.16 3e6h n TRP 60 Cb 0.03 -0.16 -0.04 0.00 -2.42 0.00 0.00 31.31 28.72 3e6h n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3e6h s SER 61 N -3.28 7.17 0.80 -0.99 1.04 -1.26 -4.61 113.70 112.58 3e6h s SER 61 Ca 0.00 2.23 -0.11 0.00 0.48 0.00 0.00 55.95 58.55 3e6h s SER 61 Cb 0.00 -2.62 0.09 0.00 0.10 0.00 0.00 66.02 63.59 3e6h s SER 61 CO 0.00 -0.21 1.16 -0.36 0.98 0.00 0.00 173.24 174.81 3e6h s PHE 62 N -1.25 2.75 -0.04 5.02 0.40 -0.86 -0.62 117.98 123.38 3e6h s PHE 62 Ca 0.47 0.61 -0.30 0.00 -0.60 0.00 0.00 56.93 57.11 3e6h s PHE 62 Cb -0.30 -3.50 0.08 0.00 0.51 0.00 0.00 43.02 39.81 3e6h s PHE 62 CO 0.39 -1.81 0.73 1.52 0.70 0.00 0.00 175.22 176.75 3e6h s TYR 63 N -3.54 -0.59 -0.02 0.36 -0.85 -0.37 -1.38 117.35 110.95 3e6h s TYR 63 Ca 0.63 0.92 -0.26 0.00 -0.52 0.00 0.00 57.07 57.84 3e6h s TYR 63 Cb -0.10 0.44 0.06 0.00 0.38 0.00 0.00 41.96 42.74 3e6h s TYR 63 CO 0.48 -0.59 0.58 -1.50 -1.52 0.00 0.00 175.55 173.00 3e6h s ILE 64 N -1.55 0.02 -0.08 -3.49 2.07 0.55 -2.50 121.20 116.21 3e6h s ILE 64 Ca -0.08 -0.13 0.04 0.00 -1.41 0.00 0.00 60.65 59.08 3e6h s ILE 64 Cb -0.00 -0.92 -0.01 0.00 0.13 0.00 0.00 42.46 41.66 3e6h s ILE 64 CO 0.05 -0.07 -0.22 -0.22 -1.91 0.00 0.00 174.94 172.57 3e6h s LEU 65 N -1.37 2.23 -0.06 8.50 2.96 -1.26 -1.26 118.68 128.41 3e6h s LEU 65 Ca -0.10 -0.48 0.03 0.00 -0.22 0.00 0.00 54.13 53.36 3e6h s LEU 65 Cb -0.01 -1.44 -0.02 0.00 0.50 0.00 0.00 46.19 45.22 3e6h s LEU 65 CO 0.07 0.21 -0.15 0.00 -1.32 0.00 0.00 176.35 175.16 3e6h s ALA 66 N 0.07 2.64 0.02 5.97 0.00 -0.53 -0.66 121.76 129.26 3e6h s ALA 66 Ca -0.09 -0.97 -0.15 0.00 0.00 0.00 0.00 51.96 50.74 3e6h s ALA 66 Cb -0.15 -1.00 0.03 0.00 0.00 0.00 0.00 23.12 21.99 3e6h s ALA 66 CO 0.06 0.50 0.34 -3.38 0.00 0.00 0.00 175.76 173.27 3e6h s HIS 67 N -0.52 -0.18 -0.07 0.00 -3.43 0.29 -1.02 115.29 110.36 3e6h s HIS 67 Ca 0.07 0.15 -0.23 0.00 -0.80 0.00 0.00 55.06 54.25 3e6h s HIS 67 Cb -0.12 0.13 0.05 0.00 -1.43 0.00 0.00 32.58 31.21 3e6h s HIS 67 CO 0.01 -0.48 0.54 -0.08 -2.00 0.00 0.00 174.74 172.73 3e6h s THR 68 N -2.09 0.02 0.19 -5.38 -1.32 -0.89 -1.15 115.64 105.02 3e6h s THR 68 Ca -0.08 -0.15 -0.30 0.00 -1.21 0.00 0.00 61.69 59.95 3e6h s THR 68 Cb -0.02 -0.83 -0.08 0.00 -1.51 0.00 0.00 72.50 70.06 3e6h s THR 68 CO -0.00 -0.08 0.94 -1.61 -2.21 0.00 0.00 174.62 171.65 3e6h s GLU 69 N -0.92 4.79 0.15 7.08 2.02 -1.26 -0.82 118.70 129.74 3e6h s GLU 69 Ca -0.09 1.46 -0.16 0.00 0.02 0.00 0.00 54.97 56.19 3e6h s GLU 69 Cb -0.03 -3.31 0.03 0.00 0.10 0.00 0.00 34.13 30.92 3e6h s GLU 69 CO 0.06 0.41 0.43 -0.59 0.02 0.00 0.00 175.26 175.60 3e6h s PHE 70 N -0.75 -0.17 -0.27 1.61 -0.71 -0.59 -4.91 117.98 112.20 3e6h s PHE 70 Ca 0.43 -0.15 0.01 0.00 -1.04 0.00 0.00 56.93 56.17 3e6h s PHE 70 Cb -0.25 0.29 0.05 0.00 -1.21 0.00 0.00 43.02 41.90 3e6h s PHE 70 CO 0.31 -0.76 -0.07 0.99 -1.34 0.00 0.00 175.22 174.34 3e6h s THR 71 N -3.83 2.52 0.22 -4.49 2.01 -1.26 0.14 115.64 110.95 3e6h s THR 71 Ca 0.05 -1.43 -0.30 0.00 0.31 0.00 0.00 61.69 60.32 3e6h s THR 71 Cb 0.01 -2.42 -0.15 0.00 0.01 0.00 0.00 72.50 69.95 3e6h s THR 71 CO -0.09 0.01 1.05 -2.65 -0.69 0.00 0.00 174.62 172.25 3e6h n PRO 72 N 4.54 1.15 -4.32 4.92 -0.02 -1.26 -4.78 135.00 135.24 3e6h n PRO 72 Ca -0.15 0.41 -0.19 0.00 -2.02 0.00 0.00 63.50 61.55 3e6h n PRO 72 Cb 0.44 -1.81 -0.11 0.00 -0.02 0.00 0.00 33.50 32.00 3e6h n PRO 72 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 3e6h s THR 73 N -0.62 1.66 0.25 3.45 2.01 -1.26 -2.75 115.64 118.38 3e6h s THR 73 Ca 0.66 -2.02 -0.02 0.00 0.31 0.00 0.00 61.69 60.63 3e6h s THR 73 Cb -0.79 -1.87 0.09 0.00 0.01 0.00 0.00 72.50 69.93 3e6h s THR 73 CO 0.56 -0.48 1.73 -0.08 -0.69 0.00 0.00 174.62 175.66 3e6h h GLU 74 N 2.97 0.74 0.00 4.92 4.57 -1.99 -3.36 114.58 122.43 3e6h h GLU 74 Ca -0.40 -0.23 0.00 0.00 -1.18 0.00 0.00 59.36 57.56 3e6h h GLU 74 Cb 1.21 -0.07 0.00 0.00 -0.16 0.00 0.00 28.75 29.73 3e6h h GLU 74 CO 0.56 0.81 -0.32 0.25 -1.18 0.00 0.00 179.01 179.13 3e6h n THR 75 N -4.18 0.00 -2.20 0.32 -2.24 -1.26 -5.02 114.28 99.70 3e6h n THR 75 Ca 0.02 -0.34 -0.41 0.00 -2.27 0.00 0.00 64.05 61.05 3e6h n THR 75 Cb 0.34 0.99 -0.03 0.00 -2.10 0.00 0.00 70.33 69.54 3e6h n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 3e6h s ASP 76 N -1.63 6.88 -0.15 3.42 1.01 -1.26 -5.01 116.67 119.92 3e6h s ASP 76 Ca 0.02 2.59 -0.04 0.00 0.71 0.00 0.00 52.55 55.83 3e6h s ASP 76 Cb 0.05 -2.64 -0.03 0.00 1.01 0.00 0.00 42.92 41.31 3e6h s ASP 76 CO 0.27 -0.45 -0.02 -0.89 0.21 0.00 0.00 175.17 174.29 3e6h s THR 77 N -1.15 4.03 0.08 -1.27 2.01 -1.26 -4.86 115.64 113.22 3e6h s THR 77 Ca 0.48 -0.31 0.07 0.00 0.31 0.00 0.00 61.69 62.24 3e6h s THR 77 Cb -0.38 -2.77 -0.04 0.00 0.01 0.00 0.00 72.50 69.33 3e6h s THR 77 CO 0.50 0.50 -0.15 -0.31 -0.69 0.00 0.00 174.62 174.47 3e6h s TYR 78 N 0.28 2.64 0.16 4.92 2.02 -1.26 0.59 117.35 126.69 3e6h s TYR 78 Ca -0.02 -0.21 -0.17 0.00 -0.37 0.00 0.00 57.07 56.30 3e6h s TYR 78 Cb -0.14 -1.42 0.03 0.00 -0.40 0.00 0.00 41.96 40.03 3e6h s TYR 78 CO 0.03 0.37 0.45 0.00 -1.57 0.00 0.00 175.55 174.83 3e6h s ALA 79 N -1.10 -0.92 -0.19 3.71 0.00 -0.64 -1.18 121.76 121.44 3e6h s ALA 79 Ca 0.18 -0.13 0.00 0.00 0.00 0.00 0.00 51.96 52.01 3e6h s ALA 79 Cb -0.11 0.78 0.04 0.00 0.00 0.00 0.00 23.12 23.84 3e6h s ALA 79 CO 0.10 -0.71 -0.07 0.00 0.00 0.00 0.00 175.76 175.07 3e6h s ARG 81 N 1.52 4.02 -0.04 0.00 3.52 0.55 -1.11 118.95 127.40 3e6h s ARG 81 Ca -0.01 -0.30 0.06 0.00 -0.13 0.00 0.00 55.73 55.35 3e6h s ARG 81 Cb -0.16 -3.42 -0.01 0.00 -1.56 0.00 0.00 34.95 29.80 3e6h s ARG 81 CO -0.08 0.12 -0.22 0.08 -0.81 0.00 0.00 175.30 174.39 3e6h s VAL 82 N 0.86 1.82 -0.09 7.11 1.01 0.16 -0.47 120.40 130.80 3e6h s VAL 82 Ca 0.06 -0.95 0.05 0.00 0.00 0.00 0.00 61.98 61.14 3e6h s VAL 82 Cb -0.13 -1.53 -0.00 0.00 0.00 0.00 0.00 36.38 34.71 3e6h s VAL 82 CO 0.03 0.51 -0.24 -0.75 0.00 0.00 0.00 175.10 174.65 3e6h s LYS 83 N -0.21 2.91 0.02 2.72 2.36 -0.39 0.81 119.74 127.96 3e6h s LYS 83 Ca -0.00 -0.88 -0.17 0.00 -2.55 0.00 0.00 55.97 52.37 3e6h s LYS 83 Cb -0.12 -2.25 0.03 0.00 -1.05 0.00 0.00 37.83 34.44 3e6h s LYS 83 CO 0.02 0.23 0.36 -1.58 1.55 0.00 0.00 175.35 175.93 3e6h s HIS 84 N 0.22 -0.21 0.56 4.03 5.65 -1.26 -1.81 115.29 122.46 3e6h s HIS 84 Ca -0.15 0.21 0.25 0.00 0.25 0.00 0.00 55.06 55.61 3e6h s HIS 84 Cb -0.17 0.16 1.54 0.00 -1.18 0.00 0.00 32.58 32.93 3e6h s HIS 84 CO 0.08 -0.50 2.14 0.00 -0.65 0.00 0.00 174.74 175.80 3e6h h ALA 85 N 3.31 1.89 0.00 1.58 0.00 -1.92 -1.48 119.26 122.65 3e6h h ALA 85 Ca -0.31 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.60 3e6h h ALA 85 Cb 1.19 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.99 3e6h h ALA 85 CO 0.43 -0.18 0.00 0.66 0.00 0.00 0.00 179.25 180.16 3e6h h SER 86 N 0.00 0.00 -3.35 0.00 4.64 -1.89 -3.43 113.55 109.52 3e6h h SER 86 Ca 0.06 0.00 -0.68 0.00 -0.47 0.00 0.00 61.79 60.70 3e6h h SER 86 Cb 0.29 0.00 -0.32 0.00 -0.31 0.00 0.00 62.40 62.06 3e6h h SER 86 CO -0.00 0.00 -0.86 -0.04 -0.87 0.00 0.00 176.83 175.06 3e6h s MET 87 N -3.50 3.08 0.22 4.77 -1.94 -0.56 -4.90 119.30 116.48 3e6h s MET 87 Ca 0.02 -0.85 -0.07 0.00 -1.71 0.00 0.00 55.69 53.08 3e6h s MET 87 Cb 0.09 -2.34 0.34 0.00 2.01 0.00 0.00 34.83 34.93 3e6h s MET 87 CO 0.45 0.19 1.77 0.00 -0.01 0.00 0.00 175.02 177.41 3e6h h ALA 88 N 6.69 0.96 -2.36 3.03 0.00 -1.83 -3.42 119.26 122.33 3e6h h ALA 88 Ca -0.20 0.07 -0.42 0.00 0.00 0.00 0.00 54.91 54.36 3e6h h ALA 88 Cb 1.23 -0.01 -0.15 0.00 0.00 0.00 0.00 17.79 18.86 3e6h h ALA 88 CO 0.48 -0.10 -0.73 -1.83 0.00 0.00 0.00 179.25 177.07 3e6h s GLU 89 N -6.06 1.21 0.63 0.00 1.03 -1.26 -5.08 118.70 109.17 3e6h s GLU 89 Ca -0.13 -1.49 -0.17 0.00 0.03 0.00 0.00 54.97 53.21 3e6h s GLU 89 Cb 0.18 -0.97 -0.05 0.00 -0.80 0.00 0.00 34.13 32.50 3e6h s GLU 89 CO 0.76 0.16 0.78 -2.30 -1.33 0.00 0.00 175.26 173.32 3e6h n PRO 90 N -0.17 0.64 -4.26 -4.83 -0.02 -1.26 -4.88 135.00 120.23 3e6h n PRO 90 Ca -0.10 0.26 -0.34 0.00 -2.02 0.00 0.00 63.50 61.30 3e6h n PRO 90 Cb 0.60 -2.00 -0.14 0.00 -0.02 0.00 0.00 33.50 31.94 3e6h n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3e6h s LYS 91 N -2.66 3.36 -0.13 -0.52 2.36 0.24 -4.91 119.74 117.48 3e6h s LYS 91 Ca 0.72 -0.66 -0.02 0.00 -2.55 0.00 0.00 55.97 53.46 3e6h s LYS 91 Cb -0.40 -2.83 -0.03 0.00 -1.05 0.00 0.00 37.83 33.52 3e6h s LYS 91 CO 0.51 -0.03 -0.06 0.99 1.55 0.00 0.00 175.35 178.31 3e6h s THR 92 N 1.00 3.75 -0.14 3.43 2.01 -1.26 0.38 115.64 124.81 3e6h s THR 92 Ca -0.01 -0.42 0.01 0.00 0.31 0.00 0.00 61.69 61.58 3e6h s THR 92 Cb -0.15 -2.61 0.02 0.00 0.01 0.00 0.00 72.50 69.78 3e6h s THR 92 CO -0.01 0.53 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.62 3e6h s VAL 93 N 0.05 1.53 0.14 3.82 1.01 -0.27 -4.96 120.40 121.72 3e6h s VAL 93 Ca -0.01 -0.62 -0.22 0.00 0.00 0.00 0.00 61.98 61.13 3e6h s VAL 93 Cb -0.14 -1.43 -0.08 0.00 0.00 0.00 0.00 36.38 34.74 3e6h s VAL 93 CO 0.03 0.45 0.69 -0.31 0.00 0.00 0.00 175.10 175.96 3e6h s TYR 94 N 1.38 3.83 0.13 5.22 2.02 -1.26 -0.80 117.35 127.86 3e6h s TYR 94 Ca 0.02 1.46 -0.30 0.00 -0.37 0.00 0.00 57.07 57.88 3e6h s TYR 94 Cb -0.13 -2.64 -0.07 0.00 -0.40 0.00 0.00 41.96 38.72 3e6h s TYR 94 CO -0.08 0.51 1.08 -0.46 -1.57 0.00 0.00 175.55 175.03 3e6h s TRP 95 N -1.20 3.61 -0.78 2.71 -0.00 -0.33 -4.93 118.94 118.02 3e6h s TRP 95 Ca 0.34 1.59 -0.19 0.00 -0.00 0.00 0.00 56.10 57.84 3e6h s TRP 95 Cb -0.21 -3.25 0.12 0.00 -0.00 0.00 0.00 33.47 30.14 3e6h s TRP 95 CO 0.23 -0.54 0.95 0.34 -0.00 0.00 0.00 176.95 177.93 3e6h s ASP 96 N 0.22 6.45 0.60 5.86 2.15 -1.26 -4.72 116.67 125.96 3e6h s ASP 96 Ca 0.51 -1.77 0.29 0.00 0.43 0.00 0.00 52.55 52.01 3e6h s ASP 96 Cb -0.28 -2.36 1.46 0.00 -0.30 0.00 0.00 42.92 41.45 3e6h s ASP 96 CO 0.32 -1.09 1.87 -0.09 -0.17 0.00 0.00 175.17 176.01 3e6h h ARG 97 N 8.94 0.00 -0.55 4.34 9.65 -1.96 0.72 114.38 135.52 3e6h h ARG 97 Ca -0.05 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.83 3e6h h ARG 97 Cb 1.05 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 29.63 3e6h h ARG 97 CO 1.08 0.00 0.00 -0.25 2.80 0.00 0.00 179.97 183.60 3e6h n ASP 98 N -3.61 3.03 0.00 -3.80 8.00 -1.26 -4.83 116.55 114.08 3e6h n ASP 98 Ca 0.08 -2.11 0.00 0.00 0.71 0.00 0.00 54.79 53.47 3e6h n ASP 98 Cb 0.67 -0.39 0.00 0.00 -0.02 0.00 0.00 41.12 41.38 3e6h n ASP 98 CO 0.00 0.00 0.00 1.15 -0.39 0.00 0.00 177.20 177.96