#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3e6f s GLN 2 N 0.00 0.32 -0.04 2.12 0.74 -1.26 -4.56 119.66 116.98 3e6f s GLN 2 Ca 0.00 0.59 0.05 0.00 0.05 0.00 0.00 55.36 56.05 3e6f s GLN 2 Cb 0.00 0.33 -0.02 0.00 1.10 0.00 0.00 33.01 34.42 3e6f s GLN 2 CO 0.00 -0.34 -0.20 0.15 -0.55 0.00 0.00 175.29 174.36 3e6f s LYS 3 N 2.89 2.39 -0.00 1.67 1.02 0.49 -4.93 119.74 123.27 3e6f s LYS 3 Ca 0.06 -0.80 -0.30 0.00 0.02 0.00 0.00 55.97 54.95 3e6f s LYS 3 Cb -0.12 -2.24 -0.03 0.00 -0.52 0.00 0.00 37.83 34.93 3e6f s LYS 3 CO -0.15 0.56 0.98 0.99 -0.92 0.00 0.00 175.35 176.82 3e6f s THR 4 N -0.59 4.86 0.51 2.17 2.01 -1.26 -2.55 115.64 120.79 3e6f s THR 4 Ca 0.09 2.05 -0.21 0.00 0.31 0.00 0.00 61.69 63.93 3e6f s THR 4 Cb -0.11 -4.32 -0.06 0.00 0.01 0.00 0.00 72.50 68.02 3e6f s THR 4 CO 0.00 0.15 1.16 -2.84 -0.69 0.00 0.00 174.62 172.41 3e6f s PRO 5 N 1.05 3.52 -0.17 4.92 0.02 -1.26 -4.46 135.00 138.62 3e6f s PRO 5 Ca 0.52 1.73 -0.07 0.00 0.02 0.00 0.00 61.00 63.20 3e6f s PRO 5 Cb -0.21 -2.21 -0.04 0.00 0.02 0.00 0.00 34.50 32.06 3e6f s PRO 5 CO 0.28 -0.74 0.06 -0.65 -0.33 0.00 0.00 177.00 175.62 3e6f s GLN 6 N -2.98 3.85 -0.16 5.54 -1.52 -0.21 -4.92 119.66 119.26 3e6f s GLN 6 Ca 0.68 -0.34 0.01 0.00 -1.95 0.00 0.00 55.36 53.77 3e6f s GLN 6 Cb -0.27 -3.17 0.01 0.00 -0.22 0.00 0.00 33.01 29.36 3e6f s GLN 6 CO 0.32 0.35 -0.20 0.42 -0.25 0.00 0.00 175.29 175.94 3e6f s ILE 7 N 0.14 2.23 -0.10 1.08 1.09 -1.26 -1.23 121.20 123.16 3e6f s ILE 7 Ca 0.05 -0.91 0.01 0.00 -1.10 0.00 0.00 60.65 58.69 3e6f s ILE 7 Cb -0.12 -1.92 0.02 0.00 -1.06 0.00 0.00 42.46 39.38 3e6f s ILE 7 CO 0.01 0.54 -0.10 -1.10 -0.10 0.00 0.00 174.94 174.18 3e6f s GLN 8 N 0.95 1.67 -0.14 2.79 -0.21 -0.49 -5.01 119.66 119.22 3e6f s GLN 8 Ca -0.03 -0.34 -0.01 0.00 0.02 0.00 0.00 55.36 54.99 3e6f s GLN 8 Cb -0.15 -1.57 -0.02 0.00 1.00 0.00 0.00 33.01 32.27 3e6f s GLN 8 CO -0.04 -0.15 -0.10 0.08 -2.12 0.00 0.00 175.29 172.95 3e6f s VAL 9 N 1.30 3.28 0.17 1.09 1.01 -1.26 -0.88 120.40 125.11 3e6f s VAL 9 Ca -0.02 -0.58 -0.23 0.00 0.00 0.00 0.00 61.98 61.14 3e6f s VAL 9 Cb -0.14 -2.40 0.06 0.00 0.00 0.00 0.00 36.38 33.90 3e6f s VAL 9 CO -0.04 0.52 0.71 -0.72 0.00 0.00 0.00 175.10 175.56 3e6f s TYR 10 N 0.34 -0.38 0.25 5.22 1.13 -0.55 -4.70 117.35 118.66 3e6f s TYR 10 Ca -0.09 0.09 0.08 0.00 -1.41 0.00 0.00 57.07 55.74 3e6f s TYR 10 Cb -0.15 0.61 -0.04 0.00 -1.10 0.00 0.00 41.96 41.27 3e6f s TYR 10 CO 0.05 -0.92 0.10 -1.54 -2.51 0.00 0.00 175.55 170.73 3e6f s SER 11 N -2.78 5.09 0.32 -0.18 1.04 -1.26 0.10 113.70 116.03 3e6f s SER 11 Ca 0.05 -0.41 0.04 0.00 0.48 0.00 0.00 55.95 56.12 3e6f s SER 11 Cb -0.02 -1.16 0.53 0.00 0.10 0.00 0.00 66.02 65.47 3e6f s SER 11 CO -0.05 -0.01 1.81 -0.09 0.98 0.00 0.00 173.24 175.88 3e6f h ARG 12 N 1.78 0.47 -5.49 4.02 9.65 -1.63 -3.45 114.38 119.73 3e6f h ARG 12 Ca -0.47 -0.13 -0.43 0.00 -1.10 0.00 0.00 59.98 57.85 3e6f h ARG 12 Cb 1.24 -0.05 -0.19 0.00 -1.39 0.00 0.00 29.97 29.58 3e6f h ARG 12 CO 0.60 0.60 -0.77 -1.01 2.80 0.00 0.00 179.97 182.19 3e6f s HIS 13 N -4.71 1.41 0.08 2.20 3.76 -1.26 -5.05 115.29 111.72 3e6f s HIS 13 Ca -0.07 -0.52 -0.33 0.00 -0.15 0.00 0.00 55.06 53.99 3e6f s HIS 13 Cb 0.15 -0.75 -0.12 0.00 1.11 0.00 0.00 32.58 32.96 3e6f s HIS 13 CO 0.77 0.14 1.73 -2.30 -0.85 0.00 0.00 174.74 174.23 3e6f n PRO 14 N 0.74 2.34 -1.75 8.40 -0.02 -1.26 -4.86 135.00 138.59 3e6f n PRO 14 Ca -0.17 0.85 -0.41 0.00 -2.02 0.00 0.00 63.50 61.75 3e6f n PRO 14 Cb 0.56 -2.67 0.00 0.00 -0.02 0.00 0.00 33.50 31.37 3e6f n PRO 14 CO 0.00 0.00 0.00 -0.35 1.98 0.00 0.00 175.50 177.13 3e6f n PRO 15 N 4.90 2.45 -3.59 0.52 -0.04 -1.26 -5.04 135.00 132.95 3e6f n PRO 15 Ca 0.19 0.86 -0.25 0.00 -0.04 0.00 0.00 63.50 64.26 3e6f n PRO 15 Cb 0.31 -2.58 -0.16 0.00 -0.04 0.00 0.00 33.50 31.03 3e6f n PRO 15 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 3e6f s GLU 16 N -2.14 0.09 -0.25 0.54 2.02 -1.26 -5.11 118.70 112.59 3e6f s GLU 16 Ca 0.56 -0.06 -0.43 0.00 0.02 0.00 0.00 54.97 55.05 3e6f s GLU 16 Cb -0.49 -1.69 -0.20 0.00 0.10 0.00 0.00 34.13 31.85 3e6f s GLU 16 CO 0.62 -0.69 1.37 0.09 0.02 0.00 0.00 175.26 176.67 3e6f n ASN 17 N 5.28 0.77 0.00 -0.19 3.02 -1.26 -1.07 115.26 121.82 3e6f n ASN 17 Ca -0.07 1.17 0.00 0.00 -0.03 0.00 0.00 54.58 55.65 3e6f n ASN 17 Cb 0.49 -0.92 0.00 0.00 -0.61 0.00 0.00 39.78 38.73 3e6f n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3e6f n GLY 18 N 2.89 0.57 2.96 7.41 0.00 -0.69 -5.01 105.19 113.32 3e6f n GLY 18 Ca 0.26 -0.45 -0.29 0.00 0.00 0.00 0.00 46.02 45.54 3e6f n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3e6f s LYS 19 N -0.92 1.89 0.34 1.61 2.20 -0.23 -5.00 119.74 119.63 3e6f s LYS 19 Ca 0.00 -0.47 -0.27 0.00 -0.36 0.00 0.00 55.97 54.87 3e6f s LYS 19 Cb 0.00 -1.94 -0.13 0.00 -1.51 0.00 0.00 37.83 34.25 3e6f s LYS 19 CO 0.00 -0.29 1.04 -0.35 -0.36 0.00 0.00 175.35 175.38 3e6f n PRO 20 N 4.84 1.45 -0.70 4.03 -0.04 -1.26 -4.43 135.00 138.88 3e6f n PRO 20 Ca -0.14 0.51 0.00 0.00 -0.04 0.00 0.00 63.50 63.83 3e6f n PRO 20 Cb 0.49 -1.97 0.00 0.00 -0.04 0.00 0.00 33.50 31.98 3e6f n PRO 20 CO 0.00 0.00 0.00 -1.71 -0.04 0.00 0.00 175.50 173.75 3e6f n ASN 21 N 0.93 0.00 -3.80 3.54 2.85 0.34 -4.96 115.26 114.16 3e6f n ASN 21 Ca 0.09 -0.49 -0.18 0.00 -0.11 0.00 0.00 54.58 53.89 3e6f n ASN 21 Cb 0.35 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.21 3e6f n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 3e6f s ILE 22 N -2.36 0.15 -0.13 -1.44 1.01 -1.26 -1.47 121.20 115.71 3e6f s ILE 22 Ca 0.00 0.12 -0.06 0.00 0.00 0.00 0.00 60.65 60.71 3e6f s ILE 22 Cb 0.00 -0.27 -0.04 0.00 0.01 0.00 0.00 42.46 42.16 3e6f s ILE 22 CO 0.00 0.15 0.09 -0.22 0.00 0.00 0.00 174.94 174.97 3e6f s LEU 23 N 1.18 4.10 -0.03 2.97 2.96 -0.12 -1.43 118.68 128.31 3e6f s LEU 23 Ca -0.08 0.32 0.07 0.00 -0.22 0.00 0.00 54.13 54.22 3e6f s LEU 23 Cb -0.13 -1.99 -0.02 0.00 0.50 0.00 0.00 46.19 44.55 3e6f s LEU 23 CO -0.02 0.35 -0.24 0.20 -1.32 0.00 0.00 176.35 175.32 3e6f s ASN 24 N -0.71 2.86 -0.25 3.68 -0.87 0.28 -1.77 114.94 118.17 3e6f s ASN 24 Ca 0.12 -0.45 0.03 0.00 -1.57 0.00 0.00 52.86 50.99 3e6f s ASN 24 Cb -0.12 -0.48 0.06 0.00 -0.02 0.00 0.00 41.25 40.69 3e6f s ASN 24 CO 0.03 0.27 -0.11 0.00 -2.57 0.00 0.00 177.10 174.72 3e6f s TYR 26 N 1.14 3.14 -0.19 0.00 5.04 -0.06 -0.62 117.35 125.81 3e6f s TYR 26 Ca -0.07 -0.92 -0.02 0.00 -2.44 0.00 0.00 57.07 53.62 3e6f s TYR 26 Cb -0.19 -2.25 -0.01 0.00 0.35 0.00 0.00 41.96 39.86 3e6f s TYR 26 CO -0.06 -0.55 -0.09 0.08 -1.34 0.00 0.00 175.55 173.59 3e6f s VAL 27 N 1.51 3.12 0.33 3.14 1.01 -0.41 -1.40 120.40 127.71 3e6f s VAL 27 Ca 0.03 -0.60 0.05 0.00 0.00 0.00 0.00 61.98 61.46 3e6f s VAL 27 Cb -0.17 -2.38 -0.02 0.00 0.00 0.00 0.00 36.38 33.82 3e6f s VAL 27 CO 0.02 0.47 0.17 0.35 0.00 0.00 0.00 175.10 176.11 3e6f n THR 28 N 4.37 0.00 -3.87 3.92 -2.24 -0.36 -0.19 114.28 115.90 3e6f n THR 28 Ca -0.19 -2.07 -0.31 0.00 -2.27 0.00 0.00 64.05 59.22 3e6f n THR 28 Cb 0.51 0.84 -0.02 0.00 -2.10 0.00 0.00 70.33 69.56 3e6f n THR 28 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3e6f n GLN 29 N -0.71 -2.92 -4.15 -0.78 6.02 -0.87 -1.04 117.38 112.93 3e6f n GLN 29 Ca -0.01 0.35 -0.23 0.00 -0.01 0.00 0.00 57.00 57.09 3e6f n GLN 29 Cb 0.53 -5.04 -0.07 0.00 1.02 0.00 0.00 30.24 26.68 3e6f n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 3e6f s PHE 30 N -3.07 2.67 -0.28 1.08 -0.71 -0.97 -4.17 117.98 112.53 3e6f s PHE 30 Ca 0.60 -0.40 -0.24 0.00 -1.04 0.00 0.00 56.93 55.84 3e6f s PHE 30 Cb -0.33 -1.62 0.13 0.00 -1.21 0.00 0.00 43.02 39.99 3e6f s PHE 30 CO 0.74 0.36 1.08 -1.58 -1.34 0.00 0.00 175.22 174.48 3e6f s HIS 31 N -2.46 -0.42 1.00 3.49 2.46 -1.06 -1.09 115.29 117.21 3e6f s HIS 31 Ca 0.37 1.01 -0.12 0.00 0.47 0.00 0.00 55.06 56.79 3e6f s HIS 31 Cb -0.02 0.38 0.19 0.00 -0.13 0.00 0.00 32.58 33.00 3e6f s HIS 31 CO 0.22 -0.21 1.09 -1.25 -2.47 0.00 0.00 174.74 172.12 3e6f s PRO 32 N 0.31 0.45 0.32 2.88 0.04 -1.26 -0.38 135.00 137.37 3e6f s PRO 32 Ca 0.03 0.62 0.07 0.00 0.04 0.00 0.00 61.00 61.75 3e6f s PRO 32 Cb -0.05 -1.73 0.75 0.00 0.04 0.00 0.00 34.50 33.51 3e6f s PRO 32 CO -0.08 -2.74 1.82 -1.00 0.04 0.00 0.00 177.00 175.04 3e6f h PRO 33 N -1.90 0.75 -6.61 0.56 0.13 -2.00 -3.43 132.00 119.50 3e6f h PRO 33 Ca -0.54 -0.04 -0.57 0.00 -0.87 0.00 0.00 66.00 63.97 3e6f h PRO 33 Cb 1.32 -0.17 0.08 0.00 0.13 0.00 0.00 31.00 32.36 3e6f h PRO 33 CO 0.56 0.49 0.73 1.58 -0.23 0.00 0.00 178.00 181.13 3e6f n HIS 34 N -4.64 2.34 -3.57 1.56 -0.00 -1.26 -4.96 115.22 104.70 3e6f n HIS 34 Ca 0.20 0.34 -0.11 0.00 0.46 0.00 0.00 57.72 58.62 3e6f n HIS 34 Cb 0.50 -2.52 -0.05 0.00 -0.12 0.00 0.00 29.99 27.81 3e6f n HIS 34 CO 0.00 0.00 0.00 -1.50 0.46 0.00 0.00 176.34 175.30 3e6f s ILE 35 N 0.24 0.00 -0.05 3.57 2.07 -1.26 -4.66 121.20 121.11 3e6f s ILE 35 Ca 0.70 0.00 0.05 0.00 -1.41 0.00 0.00 60.65 59.99 3e6f s ILE 35 Cb -0.62 -1.00 -0.01 0.00 0.13 0.00 0.00 42.46 40.96 3e6f s ILE 35 CO 0.46 0.00 -0.20 -1.61 -1.91 0.00 0.00 174.94 171.67 3e6f s GLU 36 N -1.32 2.07 0.03 3.50 2.02 -0.42 -4.99 118.70 119.60 3e6f s GLU 36 Ca -0.02 -0.73 0.02 0.00 0.02 0.00 0.00 54.97 54.26 3e6f s GLU 36 Cb -0.00 -1.79 -0.02 0.00 0.10 0.00 0.00 34.13 32.41 3e6f s GLU 36 CO 0.01 0.31 -0.07 0.42 0.02 0.00 0.00 175.26 175.95 3e6f s ILE 37 N -0.08 0.54 -0.08 -1.63 1.01 -1.26 -1.04 121.20 118.66 3e6f s ILE 37 Ca -0.03 -0.81 -0.14 0.00 0.00 0.00 0.00 60.65 59.68 3e6f s ILE 37 Cb -0.12 -0.56 0.03 0.00 0.01 0.00 0.00 42.46 41.82 3e6f s ILE 37 CO 0.03 -0.20 0.35 -1.10 0.00 0.00 0.00 174.94 174.02 3e6f s GLN 38 N -1.09 0.54 -0.17 2.79 1.11 -0.64 -5.00 119.66 117.20 3e6f s GLN 38 Ca -0.05 0.22 -0.06 0.00 0.01 0.00 0.00 55.36 55.48 3e6f s GLN 38 Cb -0.07 0.25 -0.03 0.00 -1.01 0.00 0.00 33.01 32.14 3e6f s GLN 38 CO 0.00 -0.11 0.02 -1.64 0.01 0.00 0.00 175.29 173.57 3e6f s MET 39 N -0.45 3.82 -0.03 2.91 -1.94 -1.26 -0.37 119.30 121.97 3e6f s MET 39 Ca -0.06 -0.42 0.02 0.00 -1.71 0.00 0.00 55.69 53.52 3e6f s MET 39 Cb -0.04 -3.07 -0.03 0.00 2.01 0.00 0.00 34.83 33.71 3e6f s MET 39 CO 0.02 0.27 -0.07 -0.51 -0.01 0.00 0.00 175.02 174.73 3e6f s LEU 40 N 0.32 3.16 -0.24 -0.03 1.43 0.20 -1.12 118.68 122.40 3e6f s LEU 40 Ca -0.00 -0.09 0.02 0.00 -1.03 0.00 0.00 54.13 53.04 3e6f s LEU 40 Cb -0.13 -1.75 0.05 0.00 0.03 0.00 0.00 46.19 44.38 3e6f s LEU 40 CO 0.01 0.32 -0.13 -0.75 0.23 0.00 0.00 176.35 176.03 3e6f s LYS 41 N -1.13 2.45 -1.46 1.70 2.20 -0.24 -0.96 119.74 122.30 3e6f s LYS 41 Ca 0.15 -1.20 -0.10 0.00 -0.36 0.00 0.00 55.97 54.46 3e6f s LYS 41 Cb -0.11 -2.80 0.04 0.00 -1.51 0.00 0.00 37.83 33.45 3e6f s LYS 41 CO 0.05 -0.47 0.90 0.09 -0.36 0.00 0.00 175.35 175.56 3e6f n ASN 42 N 4.48 -5.52 0.00 1.43 3.02 -0.30 -1.16 115.26 117.22 3e6f n ASN 42 Ca -0.16 -0.54 0.00 0.00 -0.03 0.00 0.00 54.58 53.85 3e6f n ASN 42 Cb 0.44 -4.41 0.00 0.00 -0.61 0.00 0.00 39.78 35.21 3e6f n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3e6f n GLY 43 N -1.69 0.58 3.47 7.41 0.00 -1.26 -5.00 105.19 108.69 3e6f n GLY 43 Ca -0.01 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.67 3e6f n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3e6f s LYS 44 N -0.40 3.58 0.24 1.61 1.02 -0.31 -5.03 119.74 120.45 3e6f s LYS 44 Ca 0.00 -0.56 -0.30 0.00 0.02 0.00 0.00 55.97 55.12 3e6f s LYS 44 Cb 0.00 -2.83 -0.14 0.00 -0.52 0.00 0.00 37.83 34.33 3e6f s LYS 44 CO 0.00 0.25 1.17 1.17 -0.92 0.00 0.00 175.35 177.02 3e6f n LYS 45 N 3.49 1.49 -3.06 1.68 3.00 -1.26 -1.08 118.16 122.42 3e6f n LYS 45 Ca -0.18 0.53 -0.41 0.00 -0.00 0.00 0.00 58.31 58.25 3e6f n LYS 45 Cb 0.53 -2.02 -0.06 0.00 0.00 0.00 0.00 35.03 33.48 3e6f n LYS 45 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.40 177.82 3e6f s ILE 46 N -0.53 4.88 0.10 3.15 1.01 -0.28 -4.82 121.20 124.71 3e6f s ILE 46 Ca 0.66 0.91 -0.23 0.00 0.00 0.00 0.00 60.65 61.98 3e6f s ILE 46 Cb -0.73 -4.06 -0.07 0.00 0.01 0.00 0.00 42.46 37.60 3e6f s ILE 46 CO 0.55 -0.20 1.39 -0.65 0.00 0.00 0.00 174.94 176.02 3e6f h PRO 47 N 8.22 -0.23 -4.38 2.79 0.11 -1.92 -3.39 132.00 133.21 3e6f h PRO 47 Ca -0.26 0.02 -0.73 0.00 0.11 0.00 0.00 66.00 65.14 3e6f h PRO 47 Cb 1.11 0.05 -0.24 0.00 0.11 0.00 0.00 31.00 32.03 3e6f h PRO 47 CO 0.83 -0.15 -0.39 0.15 -0.21 0.00 0.00 178.00 178.23 3e6f s LYS 48 N -4.86 2.86 -0.09 1.05 1.02 -1.26 -5.02 119.74 113.44 3e6f s LYS 48 Ca -0.10 -1.34 -0.00 0.00 0.02 0.00 0.00 55.97 54.55 3e6f s LYS 48 Cb 0.06 -4.00 0.02 0.00 -0.52 0.00 0.00 37.83 33.40 3e6f s LYS 48 CO 0.44 -0.97 -0.06 0.08 -0.92 0.00 0.00 175.35 173.92 3e6f s VAL 49 N 1.58 0.82 0.14 3.17 1.01 -1.26 -4.74 120.40 121.11 3e6f s VAL 49 Ca 0.04 -0.18 -0.27 0.00 0.00 0.00 0.00 61.98 61.57 3e6f s VAL 49 Cb -0.23 -0.86 -0.07 0.00 0.00 0.00 0.00 36.38 35.22 3e6f s VAL 49 CO 0.06 0.32 0.84 -1.61 0.00 0.00 0.00 175.10 174.71 3e6f s GLU 50 N 1.60 4.63 -0.31 2.72 2.02 -0.66 -4.89 118.70 123.81 3e6f s GLU 50 Ca 0.02 1.25 0.00 0.00 0.02 0.00 0.00 54.97 56.26 3e6f s GLU 50 Cb -0.13 -3.31 0.07 0.00 0.10 0.00 0.00 34.13 30.86 3e6f s GLU 50 CO -0.05 0.43 0.01 -1.64 0.02 0.00 0.00 175.26 174.02 3e6f s MET 51 N -0.68 2.16 0.64 1.61 -1.94 -1.26 -1.82 119.30 118.01 3e6f s MET 51 Ca 0.39 -1.47 -0.17 0.00 -1.71 0.00 0.00 55.69 52.73 3e6f s MET 51 Cb -0.23 -3.17 -0.04 0.00 2.01 0.00 0.00 34.83 33.40 3e6f s MET 51 CO 0.27 -0.72 0.84 -1.13 -0.01 0.00 0.00 175.02 174.27 3e6f n SER 52 N 4.51 0.18 -4.76 3.03 3.41 0.34 -4.90 113.62 115.43 3e6f n SER 52 Ca -0.09 0.73 -0.41 0.00 -0.26 0.00 0.00 58.87 58.84 3e6f n SER 52 Cb 0.42 -1.34 -0.02 0.00 -0.26 0.00 0.00 64.21 63.01 3e6f n SER 52 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 3e6f s ASP 53 N -1.36 6.66 0.62 4.04 1.01 -1.26 -4.52 116.67 121.86 3e6f s ASP 53 Ca 0.73 2.71 -0.18 0.00 0.71 0.00 0.00 52.55 56.53 3e6f s ASP 53 Cb -0.39 -2.64 -0.06 0.00 1.01 0.00 0.00 42.92 40.84 3e6f s ASP 53 CO 0.50 -0.66 0.75 0.23 0.21 0.00 0.00 175.17 176.19 3e6f n MET 54 N 1.67 0.64 -4.00 8.23 2.81 -1.26 -4.87 117.12 120.33 3e6f n MET 54 Ca 0.04 0.26 -0.13 0.00 -1.81 0.00 0.00 57.70 56.06 3e6f n MET 54 Cb 0.41 -1.96 -0.02 0.00 -0.71 0.00 0.00 33.22 30.93 3e6f n MET 54 CO 0.00 0.00 0.00 -1.54 1.51 0.00 0.00 175.97 175.94 3e6f s SER 55 N -1.29 0.60 -0.07 7.83 1.04 -1.14 -5.03 113.70 115.63 3e6f s SER 55 Ca 0.72 -1.35 -0.08 0.00 0.48 0.00 0.00 55.95 55.72 3e6f s SER 55 Cb -0.41 0.71 0.02 0.00 0.10 0.00 0.00 66.02 66.44 3e6f s SER 55 CO 0.51 -1.40 0.22 0.72 0.98 0.00 0.00 173.24 174.26 3e6f s PHE 56 N -2.91 -0.21 0.37 5.02 -0.71 -1.26 -1.77 117.98 116.51 3e6f s PHE 56 Ca 0.26 0.50 0.07 0.00 -1.04 0.00 0.00 56.93 56.72 3e6f s PHE 56 Cb -0.02 0.07 -0.00 0.00 -1.21 0.00 0.00 43.02 41.86 3e6f s PHE 56 CO 0.17 -0.15 0.50 -1.54 -1.34 0.00 0.00 175.22 172.87 3e6f s SER 57 N -0.10 5.82 0.61 1.98 1.04 -0.62 -4.95 113.70 117.49 3e6f s SER 57 Ca -0.02 -0.29 0.27 0.00 0.48 0.00 0.00 55.95 56.38 3e6f s SER 57 Cb -0.02 -0.99 0.95 0.00 0.10 0.00 0.00 66.02 66.06 3e6f s SER 57 CO 0.01 -0.56 1.33 0.11 0.98 0.00 0.00 173.24 175.11 3e6f h LYS 58 N 0.81 0.00 -0.29 4.02 1.57 -2.02 0.74 116.57 121.39 3e6f h LYS 58 Ca -0.43 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.35 3e6f h LYS 58 Cb 1.27 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.58 3e6f h LYS 58 CO 0.50 0.00 0.00 -0.40 -0.57 0.00 0.00 179.45 178.98 3e6f n ASP 59 N -3.27 1.67 0.00 0.86 3.85 -1.26 -4.90 116.55 113.49 3e6f n ASP 59 Ca 0.23 -1.95 0.00 0.00 -0.71 0.00 0.00 54.79 52.36 3e6f n ASP 59 Cb 1.49 -0.19 0.00 0.00 -1.35 0.00 0.00 41.12 41.07 3e6f n ASP 59 CO 0.00 0.00 0.00 0.79 -1.01 0.00 0.00 177.20 176.98 3e6f n TRP 60 N 0.39 0.00 -2.98 2.11 5.03 0.26 -5.04 117.44 117.21 3e6f n TRP 60 Ca 0.11 0.00 -0.36 0.00 3.03 0.00 0.00 57.50 60.29 3e6f n TRP 60 Cb 0.27 0.00 -0.06 0.00 -1.03 0.00 0.00 31.31 30.49 3e6f n TRP 60 CO 0.00 0.00 0.00 -1.54 -0.03 0.00 0.00 177.69 176.12 3e6f s SER 61 N -3.20 7.13 0.48 -0.99 1.04 -1.23 -4.76 113.70 112.16 3e6f s SER 61 Ca 0.00 1.56 -0.17 0.00 0.48 0.00 0.00 55.95 57.82 3e6f s SER 61 Cb 0.00 -2.48 -0.09 0.00 0.10 0.00 0.00 66.02 63.56 3e6f s SER 61 CO 0.00 -0.04 0.95 -0.36 0.98 0.00 0.00 173.24 174.77 3e6f s PHE 62 N -1.62 3.42 0.07 5.02 0.40 -0.25 -1.58 117.98 123.43 3e6f s PHE 62 Ca 0.47 1.46 -0.08 0.00 -0.60 0.00 0.00 56.93 58.18 3e6f s PHE 62 Cb -0.16 -2.77 -0.00 0.00 0.51 0.00 0.00 43.02 40.59 3e6f s PHE 62 CO 0.21 -0.27 0.17 1.52 0.70 0.00 0.00 175.22 177.55 3e6f s TYR 63 N -2.47 0.15 0.01 0.36 -0.85 -0.73 -2.04 117.35 111.78 3e6f s TYR 63 Ca 0.59 -0.52 -0.27 0.00 -0.52 0.00 0.00 57.07 56.35 3e6f s TYR 63 Cb -0.10 -0.08 0.06 0.00 0.38 0.00 0.00 41.96 42.23 3e6f s TYR 63 CO 0.26 -0.48 0.61 -1.50 -1.52 0.00 0.00 175.55 172.92 3e6f s ILE 64 N -3.39 0.01 -0.13 -3.49 2.07 0.73 -2.88 121.20 114.12 3e6f s ILE 64 Ca 0.01 -0.08 0.02 0.00 -1.41 0.00 0.00 60.65 59.19 3e6f s ILE 64 Cb 0.03 -0.97 0.02 0.00 0.13 0.00 0.00 42.46 41.66 3e6f s ILE 64 CO -0.08 -0.04 -0.17 -0.22 -1.91 0.00 0.00 174.94 172.51 3e6f s LEU 65 N -1.66 1.86 0.09 8.50 2.96 -1.26 -1.29 118.68 127.88 3e6f s LEU 65 Ca -0.08 -0.51 0.06 0.00 -0.22 0.00 0.00 54.13 53.38 3e6f s LEU 65 Cb -0.01 -1.25 -0.04 0.00 0.50 0.00 0.00 46.19 45.40 3e6f s LEU 65 CO 0.03 0.01 -0.07 0.00 -1.32 0.00 0.00 176.35 175.01 3e6f s ALA 66 N 1.10 3.07 0.19 5.97 0.00 0.21 -0.50 121.76 131.79 3e6f s ALA 66 Ca -0.03 -1.19 -0.20 0.00 0.00 0.00 0.00 51.96 50.54 3e6f s ALA 66 Cb -0.14 -1.00 0.05 0.00 0.00 0.00 0.00 23.12 22.02 3e6f s ALA 66 CO -0.05 0.66 0.58 -3.38 0.00 0.00 0.00 175.76 173.57 3e6f s HIS 67 N -1.23 -0.33 -0.22 0.00 -3.43 -0.76 -0.40 115.29 108.91 3e6f s HIS 67 Ca 0.23 0.04 -0.27 0.00 -0.80 0.00 0.00 55.06 54.25 3e6f s HIS 67 Cb -0.11 0.51 0.10 0.00 -1.43 0.00 0.00 32.58 31.65 3e6f s HIS 67 CO 0.15 -0.92 0.89 -0.08 -2.00 0.00 0.00 174.74 172.78 3e6f s THR 68 N -3.82 0.00 0.53 -5.38 -1.32 -0.73 -1.66 115.64 103.26 3e6f s THR 68 Ca 0.05 0.00 -0.20 0.00 -1.21 0.00 0.00 61.69 60.33 3e6f s THR 68 Cb -0.02 -1.00 -0.06 0.00 -1.51 0.00 0.00 72.50 69.91 3e6f s THR 68 CO -0.07 0.00 1.12 -1.61 -2.21 0.00 0.00 174.62 171.85 3e6f s GLU 69 N -0.18 3.46 0.10 7.08 2.02 -1.26 -0.95 118.70 128.97 3e6f s GLU 69 Ca -0.01 1.60 -0.26 0.00 0.02 0.00 0.00 54.97 56.32 3e6f s GLU 69 Cb -0.03 -2.06 0.08 0.00 0.10 0.00 0.00 34.13 32.21 3e6f s GLU 69 CO -0.00 -0.76 0.83 -0.59 0.02 0.00 0.00 175.26 174.76 3e6f s PHE 70 N -1.77 -0.31 -0.27 1.61 -0.71 -0.54 -4.84 117.98 111.15 3e6f s PHE 70 Ca 0.71 0.08 -0.01 0.00 -1.04 0.00 0.00 56.93 56.67 3e6f s PHE 70 Cb -0.23 0.59 0.09 0.00 -1.21 0.00 0.00 43.02 42.25 3e6f s PHE 70 CO 0.27 -0.75 0.07 0.99 -1.34 0.00 0.00 175.22 174.45 3e6f s THR 71 N -3.37 0.85 0.83 -4.49 2.01 -1.26 0.13 115.64 110.33 3e6f s THR 71 Ca 0.07 -1.16 -0.13 0.00 0.31 0.00 0.00 61.69 60.77 3e6f s THR 71 Cb -0.02 -1.52 0.06 0.00 0.01 0.00 0.00 72.50 71.04 3e6f s THR 71 CO -0.05 -0.50 0.98 -0.81 -0.69 0.00 0.00 174.62 173.55 3e6f n PRO 72 N 4.88 0.07 -3.82 4.92 -0.04 -1.26 -4.75 135.00 135.00 3e6f n PRO 72 Ca -0.05 0.09 -0.11 0.00 -0.04 0.00 0.00 63.50 63.39 3e6f n PRO 72 Cb 0.44 -2.25 -0.09 0.00 -0.04 0.00 0.00 33.50 31.56 3e6f n PRO 72 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 3e6f s THR 73 N -2.18 0.09 0.31 0.52 2.01 -1.26 -1.70 115.64 113.43 3e6f s THR 73 Ca 0.69 -0.74 0.27 0.00 0.31 0.00 0.00 61.69 62.22 3e6f s THR 73 Cb -0.28 -0.77 0.27 0.00 0.01 0.00 0.00 72.50 71.72 3e6f s THR 73 CO 0.55 -0.41 1.80 -0.33 -0.69 0.00 0.00 174.62 175.54 3e6f h GLU 74 N 3.64 0.00 -0.00 4.92 5.08 -1.97 -2.40 114.58 123.85 3e6f h GLU 74 Ca -0.31 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.05 3e6f h GLU 74 Cb 1.19 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.44 3e6f h GLU 74 CO 0.45 0.00 -0.12 -2.37 -1.00 0.00 0.00 179.01 175.97 3e6f n THR 75 N -2.58 0.00 -3.90 1.13 5.66 -1.26 -5.02 114.28 108.32 3e6f n THR 75 Ca -0.02 -0.44 -0.36 0.00 -3.05 0.00 0.00 64.05 60.18 3e6f n THR 75 Cb 0.22 1.05 -0.08 0.00 -1.55 0.00 0.00 70.33 69.97 3e6f n THR 75 CO 0.00 0.00 0.00 -1.81 -3.05 0.00 0.00 175.07 170.21 3e6f s ASP 76 N -0.97 6.08 -0.09 1.09 1.01 -0.91 -5.06 116.67 117.82 3e6f s ASP 76 Ca 0.04 0.28 0.02 0.00 0.71 0.00 0.00 52.55 53.59 3e6f s ASP 76 Cb 0.04 -2.00 -0.02 0.00 1.01 0.00 0.00 42.92 41.94 3e6f s ASP 76 CO 0.13 0.28 -0.13 0.28 0.21 0.00 0.00 175.17 175.94 3e6f s THR 77 N -0.25 3.17 0.08 -1.27 -1.32 -1.26 -4.54 115.64 110.24 3e6f s THR 77 Ca 0.10 -0.66 0.08 0.00 -1.21 0.00 0.00 61.69 60.00 3e6f s THR 77 Cb -0.12 -2.29 -0.04 0.00 -1.51 0.00 0.00 72.50 68.55 3e6f s THR 77 CO 0.01 0.56 -0.18 -0.31 -2.21 0.00 0.00 174.62 172.49 3e6f s TYR 78 N -0.28 2.54 0.23 9.09 1.51 -1.26 -1.15 117.35 128.04 3e6f s TYR 78 Ca 0.02 -0.26 -0.12 0.00 -1.01 0.00 0.00 57.07 55.70 3e6f s TYR 78 Cb -0.13 -1.40 -0.01 0.00 -0.11 0.00 0.00 41.96 40.31 3e6f s TYR 78 CO 0.03 0.32 0.43 0.00 -1.11 0.00 0.00 175.55 175.22 3e6f s ALA 79 N -1.03 -0.16 -0.11 3.71 0.00 -0.13 -0.24 121.76 123.81 3e6f s ALA 79 Ca 0.16 -0.89 0.00 0.00 0.00 0.00 0.00 51.96 51.23 3e6f s ALA 79 Cb -0.11 1.05 0.02 0.00 0.00 0.00 0.00 23.12 24.09 3e6f s ALA 79 CO 0.08 -0.81 -0.09 0.00 0.00 0.00 0.00 175.76 174.94 3e6f s ARG 81 N 1.51 3.85 -0.06 0.00 3.52 0.50 -1.34 118.95 126.95 3e6f s ARG 81 Ca 0.02 -0.31 0.03 0.00 -0.13 0.00 0.00 55.73 55.33 3e6f s ARG 81 Cb -0.13 -3.19 0.01 0.00 -1.56 0.00 0.00 34.95 30.07 3e6f s ARG 81 CO -0.06 0.37 -0.14 0.08 -0.81 0.00 0.00 175.30 174.73 3e6f s VAL 82 N 0.10 1.27 -0.21 7.11 1.01 0.59 -1.62 120.40 128.66 3e6f s VAL 82 Ca 0.06 -0.59 0.01 0.00 0.00 0.00 0.00 61.98 61.46 3e6f s VAL 82 Cb -0.12 -1.12 0.03 0.00 0.00 0.00 0.00 36.38 35.16 3e6f s VAL 82 CO 0.00 0.38 -0.15 -0.54 0.00 0.00 0.00 175.10 174.79 3e6f s LYS 83 N 0.38 2.84 0.01 2.72 1.02 -0.20 -0.84 119.74 125.67 3e6f s LYS 83 Ca -0.10 -0.94 0.00 0.00 0.02 0.00 0.00 55.97 54.95 3e6f s LYS 83 Cb -0.14 -2.73 -0.01 0.00 -0.52 0.00 0.00 37.83 34.43 3e6f s LYS 83 CO 0.03 -0.31 -0.03 -1.58 -0.92 0.00 0.00 175.35 172.54 3e6f s HIS 84 N 1.27 0.23 -0.71 3.18 2.46 -1.26 -1.30 115.29 119.16 3e6f s HIS 84 Ca 0.01 -0.35 0.06 0.00 0.47 0.00 0.00 55.06 55.26 3e6f s HIS 84 Cb -0.15 -0.16 0.33 0.00 -0.13 0.00 0.00 32.58 32.48 3e6f s HIS 84 CO -0.09 -0.11 1.16 0.00 -2.47 0.00 0.00 174.74 173.23 3e6f n ALA 85 N 2.10 0.96 0.80 1.58 0.00 -1.26 -1.02 120.51 123.66 3e6f n ALA 85 Ca -0.20 0.06 0.13 0.00 0.00 0.00 0.00 53.44 53.43 3e6f n ALA 85 Cb 0.57 -1.03 0.37 0.00 0.00 0.00 0.00 19.45 19.35 3e6f n ALA 85 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 3e6f n SER 86 N -1.70 0.49 -4.36 0.00 3.41 -1.26 -4.83 113.62 105.36 3e6f n SER 86 Ca -0.00 0.25 -0.31 0.00 -0.26 0.00 0.00 58.87 58.54 3e6f n SER 86 Cb 0.04 -0.22 -0.15 0.00 -0.26 0.00 0.00 64.21 63.62 3e6f n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 3e6f s MET 87 N -3.07 2.03 0.10 4.33 1.00 -0.19 -4.91 119.30 118.59 3e6f s MET 87 Ca 0.10 -0.98 -0.19 0.00 0.00 0.00 0.00 55.69 54.62 3e6f s MET 87 Cb 0.16 -2.08 -0.07 0.00 0.00 0.00 0.00 34.83 32.84 3e6f s MET 87 CO 0.64 0.55 1.62 0.00 0.00 0.00 0.00 175.02 177.82 3e6f h ALA 88 N 5.06 0.32 -2.97 3.03 0.00 -1.88 -3.44 119.26 119.38 3e6f h ALA 88 Ca -0.45 -0.14 -0.55 0.00 0.00 0.00 0.00 54.91 53.77 3e6f h ALA 88 Cb 1.14 -0.10 -0.18 0.00 0.00 0.00 0.00 17.79 18.65 3e6f h ALA 88 CO 0.46 -0.06 -0.79 -1.21 0.00 0.00 0.00 179.25 177.65 3e6f s GLU 89 N -5.44 1.32 0.41 0.00 0.41 -1.26 -5.09 118.70 109.05 3e6f s GLU 89 Ca -0.14 -1.43 -0.26 0.00 -0.41 0.00 0.00 54.97 52.73 3e6f s GLU 89 Cb 0.08 -1.43 -0.09 0.00 -1.78 0.00 0.00 34.13 30.91 3e6f s GLU 89 CO 0.72 0.29 1.40 -2.14 -0.49 0.00 0.00 175.26 175.04 3e6f s PRO 90 N -2.76 3.93 -0.19 0.39 0.02 -1.26 -4.89 135.00 130.23 3e6f s PRO 90 Ca 0.17 2.36 -0.09 0.00 0.02 0.00 0.00 61.00 63.46 3e6f s PRO 90 Cb -0.06 -2.80 -0.05 0.00 0.02 0.00 0.00 34.50 31.62 3e6f s PRO 90 CO 0.07 -0.60 0.09 0.21 -0.33 0.00 0.00 177.00 176.45 3e6f s LYS 91 N -2.25 4.07 -0.16 5.54 2.47 -0.02 -4.89 119.74 124.51 3e6f s LYS 91 Ca 0.57 -0.29 0.01 0.00 -1.56 0.00 0.00 55.97 54.70 3e6f s LYS 91 Cb -0.42 -3.31 0.01 0.00 -1.46 0.00 0.00 37.83 32.64 3e6f s LYS 91 CO 0.56 0.28 -0.20 -0.08 0.16 0.00 0.00 175.35 176.07 3e6f s THR 92 N 0.37 2.21 -0.19 3.43 -1.32 -1.26 -0.30 115.64 118.58 3e6f s THR 92 Ca 0.05 -0.91 -0.03 0.00 -1.21 0.00 0.00 61.69 59.59 3e6f s THR 92 Cb -0.12 -1.91 -0.01 0.00 -1.51 0.00 0.00 72.50 68.95 3e6f s THR 92 CO -0.01 0.54 -0.06 -0.69 -2.21 0.00 0.00 174.62 172.19 3e6f s VAL 93 N 1.00 3.35 0.50 5.08 1.01 -0.45 -4.93 120.40 125.96 3e6f s VAL 93 Ca -0.02 -0.52 -0.15 0.00 0.00 0.00 0.00 61.98 61.29 3e6f s VAL 93 Cb -0.15 -2.49 -0.07 0.00 0.00 0.00 0.00 36.38 33.67 3e6f s VAL 93 CO -0.05 0.45 0.94 -0.31 0.00 0.00 0.00 175.10 176.13 3e6f s TYR 94 N 1.10 3.46 -0.24 5.22 1.51 -1.26 -0.93 117.35 126.21 3e6f s TYR 94 Ca 0.01 1.37 -0.26 0.00 -1.01 0.00 0.00 57.07 57.18 3e6f s TYR 94 Cb -0.15 -2.72 0.00 0.00 -0.11 0.00 0.00 41.96 38.99 3e6f s TYR 94 CO -0.01 -0.33 0.90 -0.46 -1.11 0.00 0.00 175.55 174.54 3e6f s TRP 95 N -2.60 3.31 -0.72 2.71 -0.00 0.67 -4.86 118.94 117.46 3e6f s TRP 95 Ca 0.57 1.23 -0.18 0.00 -0.00 0.00 0.00 56.10 57.72 3e6f s TRP 95 Cb -0.10 -3.14 0.13 0.00 -0.00 0.00 0.00 33.47 30.37 3e6f s TRP 95 CO 0.32 -0.44 0.81 0.34 -0.00 0.00 0.00 176.95 177.99 3e6f s ASP 96 N 1.31 6.40 0.00 5.86 -1.08 -1.26 -4.74 116.67 123.17 3e6f s ASP 96 Ca 0.38 -1.83 0.06 0.00 -0.52 0.00 0.00 52.55 50.63 3e6f s ASP 96 Cb -0.15 -2.31 0.35 0.00 -1.46 0.00 0.00 42.92 39.35 3e6f s ASP 96 CO 0.07 -0.99 0.95 -2.11 0.52 0.00 0.00 175.17 173.61 3e6f n ARG 97 N 5.90 0.69 0.00 4.34 1.85 -1.26 -3.26 116.66 124.91 3e6f n ARG 97 Ca 0.03 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.88 3e6f n ARG 97 Cb 0.45 -1.13 -0.00 0.00 -1.05 0.00 0.00 32.46 30.72 3e6f n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3e6f n ASP 98 N -0.63 0.55 0.00 2.89 10.43 -1.26 -4.87 116.55 123.65 3e6f n ASP 98 Ca 0.04 -0.78 0.00 0.00 2.57 0.00 0.00 54.79 56.63 3e6f n ASP 98 Cb 0.02 0.50 0.00 0.00 1.84 0.00 0.00 41.12 43.48 3e6f n ASP 98 CO 0.00 0.00 0.00 0.23 -1.07 0.00 0.00 177.20 176.36