#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2akr s LYS 3 N 0.00 1.61 0.03 3.69 1.02 0.42 -4.91 119.74 121.61 2akr s LYS 3 Ca 0.00 -1.03 -0.26 0.00 0.02 0.00 0.00 55.97 54.70 2akr s LYS 3 Cb 0.00 -1.76 -0.05 0.00 -0.52 0.00 0.00 37.83 35.50 2akr s LYS 3 CO 0.00 0.45 0.81 0.99 -0.92 0.00 0.00 175.35 176.69 2akr s THR 4 N -0.80 4.76 0.28 2.17 2.01 -1.26 -2.35 115.64 120.45 2akr s THR 4 Ca 0.10 1.73 -0.29 0.00 0.31 0.00 0.00 61.69 63.53 2akr s THR 4 Cb -0.09 -4.16 -0.10 0.00 0.01 0.00 0.00 72.50 68.16 2akr s THR 4 CO 0.02 0.32 1.21 -2.16 -0.69 0.00 0.00 174.62 173.32 2akr s PRO 5 N 0.21 4.49 -0.02 4.92 0.04 -1.26 -4.31 135.00 139.07 2akr s PRO 5 Ca 0.41 2.00 -0.01 0.00 0.04 0.00 0.00 61.00 63.44 2akr s PRO 5 Cb -0.21 -3.15 -0.04 0.00 0.04 0.00 0.00 34.50 31.15 2akr s PRO 5 CO 0.24 -0.02 0.10 -0.65 0.04 0.00 0.00 177.00 176.71 2akr s GLN 6 N -1.33 3.15 -0.04 4.56 -1.52 0.63 -4.92 119.66 120.20 2akr s GLN 6 Ca 0.48 -0.42 0.03 0.00 -1.95 0.00 0.00 55.36 53.50 2akr s GLN 6 Cb -0.35 -2.92 0.00 0.00 -0.22 0.00 0.00 33.01 29.52 2akr s GLN 6 CO 0.45 0.67 -0.12 0.42 -0.25 0.00 0.00 175.29 176.46 2akr s ILE 7 N -1.18 1.03 -0.04 1.08 1.01 -1.26 -1.04 121.20 120.80 2akr s ILE 7 Ca 0.22 -0.48 0.01 0.00 0.00 0.00 0.00 60.65 60.40 2akr s ILE 7 Cb -0.12 -0.91 0.02 0.00 0.01 0.00 0.00 42.46 41.46 2akr s ILE 7 CO 0.13 0.31 -0.06 -1.10 0.00 0.00 0.00 174.94 174.22 2akr s GLN 8 N 0.21 0.84 -0.11 2.79 -0.21 -0.68 -4.98 119.66 117.52 2akr s GLN 8 Ca -0.05 -0.16 0.03 0.00 0.02 0.00 0.00 55.36 55.19 2akr s GLN 8 Cb -0.10 -0.82 0.01 0.00 1.00 0.00 0.00 33.01 33.10 2akr s GLN 8 CO 0.01 -0.02 -0.19 0.08 -2.12 0.00 0.00 175.29 173.05 2akr s VAL 9 N 0.64 1.80 0.14 1.09 1.01 -1.26 -0.69 120.40 123.13 2akr s VAL 9 Ca -0.09 -0.84 -0.21 0.00 0.00 0.00 0.00 61.98 60.84 2akr s VAL 9 Cb -0.12 -1.60 0.06 0.00 0.00 0.00 0.00 36.38 34.72 2akr s VAL 9 CO 0.00 0.50 0.54 -0.72 0.00 0.00 0.00 175.10 175.42 2akr s TYR 10 N 0.76 -0.44 -0.04 5.22 1.13 -0.47 -4.74 117.35 118.77 2akr s TYR 10 Ca -0.10 0.23 -0.06 0.00 -1.41 0.00 0.00 57.07 55.73 2akr s TYR 10 Cb -0.16 0.45 -0.04 0.00 -1.10 0.00 0.00 41.96 41.11 2akr s TYR 10 CO 0.01 -0.78 0.20 -1.12 -2.51 0.00 0.00 175.55 171.35 2akr s SER 11 N -2.67 6.43 0.16 -0.18 0.01 -0.51 -0.12 113.70 116.82 2akr s SER 11 Ca 0.01 0.47 -0.12 0.00 1.31 0.00 0.00 55.95 57.62 2akr s SER 11 Cb -0.00 -2.06 0.03 0.00 0.21 0.00 0.00 66.02 64.20 2akr s SER 11 CO -0.11 0.31 1.63 -0.09 0.41 0.00 0.00 173.24 175.39 2akr h ARG 12 N 4.28 0.88 -5.97 12.44 9.65 -1.06 -3.45 114.38 131.14 2akr h ARG 12 Ca -0.51 -0.25 -0.57 0.00 -1.10 0.00 0.00 59.98 57.55 2akr h ARG 12 Cb 1.21 -0.10 -0.14 0.00 -1.39 0.00 0.00 29.97 29.55 2akr h ARG 12 CO 0.64 0.87 -0.73 -1.01 2.80 0.00 0.00 179.97 182.54 2akr s HIS 13 N -5.15 2.17 -0.06 2.20 3.76 -1.26 -5.05 115.29 111.90 2akr s HIS 13 Ca -0.12 -0.44 -0.38 0.00 -0.15 0.00 0.00 55.06 53.96 2akr s HIS 13 Cb 0.12 -1.05 -0.16 0.00 1.11 0.00 0.00 32.58 32.60 2akr s HIS 13 CO 0.82 0.58 1.54 -2.30 -0.85 0.00 0.00 174.74 174.53 2akr n PRO 14 N -0.61 1.24 -2.47 8.40 -0.02 -1.26 -4.85 135.00 135.43 2akr n PRO 14 Ca -0.06 0.45 -0.43 0.00 -2.02 0.00 0.00 63.50 61.45 2akr n PRO 14 Cb 0.61 -2.13 -0.02 0.00 -0.02 0.00 0.00 33.50 31.94 2akr n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 2akr s PRO 15 N 1.88 3.72 -0.06 0.52 0.04 -1.26 -4.98 135.00 134.86 2akr s PRO 15 Ca 0.90 0.87 0.05 0.00 0.04 0.00 0.00 61.00 62.86 2akr s PRO 15 Cb -0.98 -3.94 -0.02 0.00 0.04 0.00 0.00 34.50 29.61 2akr s PRO 15 CO 0.54 -1.37 -0.20 -1.21 0.04 0.00 0.00 177.00 174.79 2akr s GLU 16 N 4.54 2.61 0.20 4.56 2.02 -1.26 -5.08 118.70 126.29 2akr s GLU 16 Ca 0.55 -0.82 -0.32 0.00 0.02 0.00 0.00 54.97 54.40 2akr s GLU 16 Cb -0.12 -2.28 -0.12 0.00 0.10 0.00 0.00 34.13 31.72 2akr s GLU 16 CO 0.29 0.45 1.70 -0.80 0.02 0.00 0.00 175.26 176.92 2akr s ASN 17 N -0.30 6.41 0.00 -0.19 0.01 -1.26 -2.04 114.94 117.56 2akr s ASN 17 Ca 0.01 2.83 0.00 0.00 -0.71 0.00 0.00 52.86 54.99 2akr s ASN 17 Cb -0.13 -2.60 0.00 0.00 0.41 0.00 0.00 41.25 38.93 2akr s ASN 17 CO 0.02 -0.95 0.00 0.61 -1.51 0.00 0.00 177.10 175.27 2akr n GLY 18 N 3.95 1.36 3.47 0.66 0.00 0.13 -5.00 105.19 109.75 2akr n GLY 18 Ca 0.16 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.81 2akr n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2akr s LYS 19 N -0.30 3.69 0.34 1.61 -0.14 -0.87 -4.99 119.74 119.08 2akr s LYS 19 Ca 0.00 -0.46 -0.26 0.00 -1.36 0.00 0.00 55.97 53.89 2akr s LYS 19 Cb 0.00 -3.39 -0.13 0.00 -1.68 0.00 0.00 37.83 32.63 2akr s LYS 19 CO 0.00 -0.20 0.80 -2.30 -0.76 0.00 0.00 175.35 172.89 2akr n PRO 20 N 4.95 0.93 -2.76 -1.68 -0.02 -1.26 -4.40 135.00 130.76 2akr n PRO 20 Ca -0.16 0.33 -0.06 0.00 -2.02 0.00 0.00 63.50 61.60 2akr n PRO 20 Cb 0.51 -1.67 0.01 0.00 -0.02 0.00 0.00 33.50 32.34 2akr n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 2akr n ASN 21 N 1.21 -1.36 -4.00 2.55 2.85 0.12 -4.98 115.26 111.65 2akr n ASN 21 Ca 0.11 -2.01 -0.24 0.00 -0.11 0.00 0.00 54.58 52.33 2akr n ASN 21 Cb 0.35 2.28 -0.17 0.00 1.24 0.00 0.00 39.78 43.48 2akr n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 2akr s ILE 22 N -2.47 1.06 -0.16 -1.44 1.01 -1.26 -0.92 121.20 117.01 2akr s ILE 22 Ca 0.11 -0.43 -0.10 0.00 0.00 0.00 0.00 60.65 60.23 2akr s ILE 22 Cb -0.03 -0.98 -0.05 0.00 0.01 0.00 0.00 42.46 41.42 2akr s ILE 22 CO 0.08 0.34 0.16 -0.22 0.00 0.00 0.00 174.94 175.30 2akr s LEU 23 N 0.73 4.28 -0.04 2.97 2.96 0.14 -0.42 118.68 129.30 2akr s LEU 23 Ca -0.13 0.37 0.02 0.00 -0.22 0.00 0.00 54.13 54.17 2akr s LEU 23 Cb -0.16 -2.13 -0.03 0.00 0.50 0.00 0.00 46.19 44.37 2akr s LEU 23 CO 0.03 0.25 -0.09 0.20 -1.32 0.00 0.00 176.35 175.42 2akr s ASN 24 N -0.14 4.45 -0.17 3.68 0.01 0.83 -1.70 114.94 121.91 2akr s ASN 24 Ca 0.12 -0.12 -0.00 0.00 -0.71 0.00 0.00 52.86 52.15 2akr s ASN 24 Cb -0.12 -1.04 0.04 0.00 0.41 0.00 0.00 41.25 40.54 2akr s ASN 24 CO 0.01 0.33 -0.08 0.00 -1.51 0.00 0.00 177.10 175.85 2akr s TYR 26 N 1.56 3.02 -0.17 0.00 5.04 0.14 -0.44 117.35 126.49 2akr s TYR 26 Ca 0.01 -1.12 -0.02 0.00 -2.44 0.00 0.00 57.07 53.50 2akr s TYR 26 Cb -0.15 -2.12 -0.01 0.00 0.35 0.00 0.00 41.96 40.03 2akr s TYR 26 CO -0.08 -0.61 -0.09 0.08 -1.34 0.00 0.00 175.55 173.52 2akr s VAL 27 N 1.44 3.26 0.17 3.14 1.01 -0.42 -1.68 120.40 127.32 2akr s VAL 27 Ca 0.04 -0.56 -0.02 0.00 0.00 0.00 0.00 61.98 61.44 2akr s VAL 27 Cb -0.15 -2.42 -0.04 0.00 0.00 0.00 0.00 36.38 33.77 2akr s VAL 27 CO -0.03 0.48 0.12 0.42 0.00 0.00 0.00 175.10 176.09 2akr s THR 28 N 0.83 0.05 -0.69 3.92 -4.23 -0.21 -1.26 115.64 114.05 2akr s THR 28 Ca -0.03 -1.90 0.00 0.00 -1.18 0.00 0.00 61.69 58.58 2akr s THR 28 Cb -0.15 -2.25 0.00 0.00 1.34 0.00 0.00 72.50 71.44 2akr s THR 28 CO 0.01 -0.23 0.00 0.00 -0.54 0.00 0.00 174.62 173.86 2akr n GLN 29 N -0.19 -0.53 -3.98 3.99 6.02 -0.57 -0.27 117.38 121.86 2akr n GLN 29 Ca -0.02 0.69 -0.25 0.00 -0.01 0.00 0.00 57.00 57.42 2akr n GLN 29 Cb 0.65 -4.47 -0.03 0.00 1.02 0.00 0.00 30.24 27.40 2akr n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 2akr s PHE 30 N -2.20 3.41 -0.26 1.08 -0.71 -1.20 -4.06 117.98 114.02 2akr s PHE 30 Ca 0.00 0.05 -0.18 0.00 -1.04 0.00 0.00 56.93 55.76 2akr s PHE 30 Cb 0.00 -1.61 0.07 0.00 -1.21 0.00 0.00 43.02 40.28 2akr s PHE 30 CO 0.00 0.50 0.67 -1.58 -1.34 0.00 0.00 175.22 173.47 2akr s HIS 31 N -1.82 -0.93 0.84 3.49 2.46 -0.99 -1.64 115.29 116.71 2akr s HIS 31 Ca 0.34 1.97 -0.12 0.00 0.47 0.00 0.00 55.06 57.72 2akr s HIS 31 Cb -0.10 0.48 0.11 0.00 -0.13 0.00 0.00 32.58 32.94 2akr s HIS 31 CO 0.28 -0.46 1.20 -1.25 -2.47 0.00 0.00 174.74 172.04 2akr s PRO 32 N 1.18 1.60 0.53 2.88 0.04 -1.26 -0.43 135.00 139.54 2akr s PRO 32 Ca -0.06 -0.09 0.35 0.00 0.04 0.00 0.00 61.00 61.24 2akr s PRO 32 Cb -0.05 -1.95 1.71 0.00 0.04 0.00 0.00 34.50 34.25 2akr s PRO 32 CO -0.12 -1.80 2.06 -1.00 0.04 0.00 0.00 177.00 176.18 2akr h PRO 33 N -1.18 0.00 -6.36 0.56 0.13 -2.00 -3.44 132.00 119.71 2akr h PRO 33 Ca -0.45 0.00 -0.55 0.00 -0.87 0.00 0.00 66.00 64.13 2akr h PRO 33 Cb 1.30 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.43 2akr h PRO 33 CO 0.57 0.00 0.84 -1.01 -0.23 0.00 0.00 178.00 178.17 2akr s HIS 34 N -3.80 2.84 -0.02 1.56 3.76 -1.26 -4.97 115.29 113.41 2akr s HIS 34 Ca -0.01 0.83 -0.24 0.00 -0.15 0.00 0.00 55.06 55.49 2akr s HIS 34 Cb 0.10 -3.65 0.05 0.00 1.11 0.00 0.00 32.58 30.19 2akr s HIS 34 CO 0.43 -2.38 0.51 -1.50 -0.85 0.00 0.00 174.74 170.95 2akr s ILE 35 N 2.49 0.03 -0.13 0.60 2.07 -1.26 -4.63 121.20 120.36 2akr s ILE 35 Ca 0.63 -0.22 0.01 0.00 -1.41 0.00 0.00 60.65 59.66 2akr s ILE 35 Cb -0.31 -0.85 0.02 0.00 0.13 0.00 0.00 42.46 41.45 2akr s ILE 35 CO 0.26 -0.12 -0.16 -0.70 -1.91 0.00 0.00 174.94 172.30 2akr s GLU 36 N -1.41 2.44 -0.11 3.50 2.12 -0.96 -5.02 118.70 119.27 2akr s GLU 36 Ca -0.11 -0.63 0.03 0.00 0.36 0.00 0.00 54.97 54.62 2akr s GLU 36 Cb -0.02 -2.10 0.01 0.00 0.26 0.00 0.00 34.13 32.27 2akr s GLU 36 CO 0.06 -0.12 -0.21 0.42 -0.54 0.00 0.00 175.26 174.87 2akr s ILE 37 N 1.13 1.91 0.04 -3.70 1.01 -1.26 -1.07 121.20 119.27 2akr s ILE 37 Ca -0.02 -0.91 0.07 0.00 0.00 0.00 0.00 60.65 59.79 2akr s ILE 37 Cb -0.14 -1.68 -0.03 0.00 0.01 0.00 0.00 42.46 40.63 2akr s ILE 37 CO -0.05 0.52 -0.21 -1.10 0.00 0.00 0.00 174.94 174.10 2akr s GLN 38 N 0.59 1.39 -0.04 2.79 -0.21 0.51 -5.00 119.66 119.69 2akr s GLN 38 Ca -0.13 -0.94 0.00 0.00 0.02 0.00 0.00 55.36 54.30 2akr s GLN 38 Cb -0.17 -1.50 -0.03 0.00 1.00 0.00 0.00 33.01 32.30 2akr s GLN 38 CO 0.04 0.38 -0.01 -1.64 -2.12 0.00 0.00 175.29 171.95 2akr s MET 39 N -1.18 2.86 0.04 2.91 -1.94 -1.26 -0.03 119.30 120.70 2akr s MET 39 Ca 0.07 -0.52 0.07 0.00 -1.71 0.00 0.00 55.69 53.61 2akr s MET 39 Cb -0.09 -2.71 -0.02 0.00 2.01 0.00 0.00 34.83 34.02 2akr s MET 39 CO 0.02 0.66 -0.21 -0.51 -0.01 0.00 0.00 175.02 174.97 2akr s LEU 40 N -1.20 2.16 -0.16 -0.03 1.43 0.22 -0.19 118.68 120.92 2akr s LEU 40 Ca 0.16 -0.52 0.01 0.00 -1.03 0.00 0.00 54.13 52.75 2akr s LEU 40 Cb -0.11 -1.01 0.02 0.00 0.03 0.00 0.00 46.19 45.11 2akr s LEU 40 CO 0.06 0.18 -0.18 -0.75 0.23 0.00 0.00 176.35 175.89 2akr s LYS 41 N -1.14 2.68 -1.36 1.70 2.20 -0.44 -0.71 119.74 122.67 2akr s LYS 41 Ca 0.08 -0.71 -0.12 0.00 -0.36 0.00 0.00 55.97 54.85 2akr s LYS 41 Cb -0.09 -2.32 0.10 0.00 -1.51 0.00 0.00 37.83 34.01 2akr s LYS 41 CO 0.02 -0.17 0.56 0.09 -0.36 0.00 0.00 175.35 175.48 2akr n ASN 42 N 4.54 -3.41 0.00 1.43 3.02 0.47 -1.39 115.26 119.93 2akr n ASN 42 Ca -0.19 -0.56 0.00 0.00 -0.03 0.00 0.00 54.58 53.80 2akr n ASN 42 Cb 0.50 -2.83 0.00 0.00 -0.61 0.00 0.00 39.78 36.85 2akr n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2akr n GLY 43 N -1.20 0.87 3.66 7.41 0.00 -1.26 -5.02 105.19 109.65 2akr n GLY 43 Ca 0.02 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.69 2akr n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2akr s LYS 44 N -0.26 3.22 0.19 1.61 3.01 -0.48 -5.02 119.74 122.01 2akr s LYS 44 Ca 0.00 -0.40 -0.33 0.00 -1.01 0.00 0.00 55.97 54.23 2akr s LYS 44 Cb 0.00 -2.88 -0.14 0.00 -1.01 0.00 0.00 37.83 33.80 2akr s LYS 44 CO 0.00 0.60 1.51 1.17 0.51 0.00 0.00 175.35 179.14 2akr n LYS 45 N 2.48 2.09 -2.90 1.68 4.81 -1.26 -1.32 118.16 123.73 2akr n LYS 45 Ca -0.18 0.75 -0.42 0.00 -0.87 0.00 0.00 58.31 57.59 2akr n LYS 45 Cb 0.53 -2.48 -0.04 0.00 0.02 0.00 0.00 35.03 33.07 2akr n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 2akr s ILE 46 N 0.54 4.85 0.24 3.15 1.01 0.74 -4.83 121.20 126.90 2akr s ILE 46 Ca 0.75 1.56 -0.05 0.00 0.00 0.00 0.00 60.65 62.91 2akr s ILE 46 Cb -0.67 -4.11 0.16 0.00 0.01 0.00 0.00 42.46 37.85 2akr s ILE 46 CO 0.42 -0.04 1.80 1.55 0.00 0.00 0.00 174.94 178.67 2akr h PRO 47 N 7.60 1.07 -0.64 2.79 0.13 -1.92 -3.33 132.00 137.69 2akr h PRO 47 Ca -0.25 -0.20 -0.34 0.00 -0.87 0.00 0.00 66.00 64.35 2akr h PRO 47 Cb 1.10 -0.17 -0.20 0.00 0.13 0.00 0.00 31.00 31.86 2akr h PRO 47 CO 0.86 0.88 0.23 1.63 -0.23 0.00 0.00 178.00 181.37 2akr n LYS 48 N -4.28 2.04 -1.68 0.86 5.02 -1.26 -5.01 118.16 113.86 2akr n LYS 48 Ca 0.06 -3.14 -0.45 0.00 -2.02 0.00 0.00 58.31 52.76 2akr n LYS 48 Cb 0.19 -1.98 -0.04 0.00 -0.02 0.00 0.00 35.03 33.18 2akr n LYS 48 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 2akr n VAL 49 N -1.13 0.09 -4.02 -0.18 0.31 -1.25 -4.96 118.33 107.20 2akr n VAL 49 Ca 0.45 -0.02 -0.34 0.00 -0.01 0.00 0.00 64.34 64.42 2akr n VAL 49 Cb 1.29 -1.59 -0.06 0.00 -0.91 0.00 0.00 33.84 32.57 2akr n VAL 49 CO 0.00 0.00 0.00 -1.61 -1.32 0.00 0.00 176.83 173.90 2akr s GLU 50 N 0.81 3.24 0.01 5.55 2.02 -0.13 -4.94 118.70 125.27 2akr s GLU 50 Ca 0.77 -0.38 0.07 0.00 0.02 0.00 0.00 54.97 55.45 2akr s GLU 50 Cb -0.66 -2.98 -0.02 0.00 0.10 0.00 0.00 34.13 30.57 2akr s GLU 50 CO 0.38 0.68 -0.20 -1.64 0.02 0.00 0.00 175.26 174.50 2akr s MET 51 N -1.68 1.51 0.85 1.61 -1.94 -1.26 -0.85 119.30 117.54 2akr s MET 51 Ca 0.23 -0.83 -0.11 0.00 -1.71 0.00 0.00 55.69 53.26 2akr s MET 51 Cb -0.12 -1.54 0.10 0.00 2.01 0.00 0.00 34.83 35.28 2akr s MET 51 CO 0.14 0.41 1.09 -1.54 -0.01 0.00 0.00 175.02 175.11 2akr s SER 52 N -0.83 3.92 0.35 3.03 1.04 0.14 -4.99 113.70 116.36 2akr s SER 52 Ca 0.08 1.46 -0.28 0.00 0.48 0.00 0.00 55.95 57.68 2akr s SER 52 Cb -0.08 -2.16 -0.11 0.00 0.10 0.00 0.00 66.02 63.77 2akr s SER 52 CO 0.01 -2.35 1.40 -1.81 0.98 0.00 0.00 173.24 171.46 2akr s ASP 53 N -3.58 6.55 0.51 7.02 1.01 -1.26 -4.68 116.67 122.23 2akr s ASP 53 Ca 0.62 2.87 -0.21 0.00 0.71 0.00 0.00 52.55 56.54 2akr s ASP 53 Cb -0.17 -2.66 -0.06 0.00 1.01 0.00 0.00 42.92 41.04 2akr s ASP 53 CO 0.56 -0.71 1.17 -0.32 0.21 0.00 0.00 175.17 176.07 2akr s MET 54 N -1.91 3.51 0.18 8.23 1.75 -1.26 -4.80 119.30 125.01 2akr s MET 54 Ca 0.51 1.75 -0.01 0.00 -1.25 0.00 0.00 55.69 56.69 2akr s MET 54 Cb -0.43 -2.21 0.00 0.00 2.84 0.00 0.00 34.83 35.03 2akr s MET 54 CO 0.58 -0.75 0.25 0.45 -0.65 0.00 0.00 175.02 174.89 2akr n SER 55 N -0.91 -0.69 -3.90 1.11 2.88 -0.91 -5.01 113.62 106.18 2akr n SER 55 Ca 0.10 -2.01 -0.09 0.00 -1.33 0.00 0.00 58.87 55.53 2akr n SER 55 Cb 0.49 1.30 -0.07 0.00 -0.75 0.00 0.00 64.21 65.18 2akr n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 2akr s PHE 56 N -3.80 0.25 0.54 0.66 -0.12 -1.26 -1.43 117.98 112.81 2akr s PHE 56 Ca 0.16 -0.67 0.09 0.00 -0.05 0.00 0.00 56.93 56.45 2akr s PHE 56 Cb -0.00 -0.09 0.07 0.00 -0.63 0.00 0.00 43.02 42.36 2akr s PHE 56 CO 0.11 -0.57 0.74 -1.12 -0.05 0.00 0.00 175.22 174.34 2akr s SER 57 N -2.89 5.22 0.42 1.98 0.01 -0.11 -4.93 113.70 113.39 2akr s SER 57 Ca 0.08 -0.70 0.15 0.00 1.31 0.00 0.00 55.95 56.79 2akr s SER 57 Cb 0.05 0.02 1.03 0.00 0.21 0.00 0.00 66.02 67.33 2akr s SER 57 CO -0.08 -1.21 1.90 0.11 0.41 0.00 0.00 173.24 174.37 2akr h LYS 58 N 0.27 0.43 -0.18 12.44 1.57 -2.02 0.32 116.57 129.40 2akr h LYS 58 Ca -0.33 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.42 2akr h LYS 58 Cb 1.29 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 33.50 2akr h LYS 58 CO 0.42 0.29 0.00 -0.40 -0.57 0.00 0.00 179.45 179.19 2akr n ASP 59 N -4.50 0.95 0.00 0.86 5.75 -1.26 -4.87 116.55 113.48 2akr n ASP 59 Ca 0.16 -2.00 0.00 0.00 -0.01 0.00 0.00 54.79 52.94 2akr n ASP 59 Cb 0.57 -0.12 0.00 0.00 -1.03 0.00 0.00 41.12 40.54 2akr n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 2akr n TRP 60 N 0.01 0.00 -2.47 2.11 7.02 0.11 -5.01 117.44 119.21 2akr n TRP 60 Ca 0.06 0.00 -0.33 0.00 -1.02 0.00 0.00 57.50 56.21 2akr n TRP 60 Cb 0.15 0.00 -0.03 0.00 -2.42 0.00 0.00 31.31 29.01 2akr n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2akr s SER 61 N -3.67 6.40 0.49 -0.99 1.04 -1.26 -4.63 113.70 111.08 2akr s SER 61 Ca 0.00 1.79 -0.05 0.00 0.48 0.00 0.00 55.95 58.17 2akr s SER 61 Cb 0.00 -2.54 -0.03 0.00 0.10 0.00 0.00 66.02 63.55 2akr s SER 61 CO 0.00 -0.74 0.79 -0.36 0.98 0.00 0.00 173.24 173.91 2akr s PHE 62 N -2.25 3.49 0.12 5.02 0.40 -0.65 -0.94 117.98 123.18 2akr s PHE 62 Ca 0.64 0.74 -0.14 0.00 -0.60 0.00 0.00 56.93 57.57 2akr s PHE 62 Cb -0.13 -2.35 0.02 0.00 0.51 0.00 0.00 43.02 41.06 2akr s PHE 62 CO 0.24 -0.35 0.34 1.52 0.70 0.00 0.00 175.22 177.67 2akr s TYR 63 N -2.75 -0.06 -0.15 0.36 -0.85 -0.52 -1.51 117.35 111.87 2akr s TYR 63 Ca 0.48 -0.29 -0.25 0.00 -0.52 0.00 0.00 57.07 56.48 2akr s TYR 63 Cb -0.10 0.16 0.06 0.00 0.38 0.00 0.00 41.96 42.46 2akr s TYR 63 CO 0.44 -0.67 0.64 -1.50 -1.52 0.00 0.00 175.55 172.94 2akr s ILE 64 N -3.84 0.00 -0.19 -3.49 2.07 -0.39 -2.15 121.20 113.22 2akr s ILE 64 Ca 0.05 -0.04 -0.05 0.00 -1.41 0.00 0.00 60.65 59.20 2akr s ILE 64 Cb 0.03 -0.92 -0.03 0.00 0.13 0.00 0.00 42.46 41.67 2akr s ILE 64 CO -0.10 -0.02 0.01 -0.22 -1.91 0.00 0.00 174.94 172.69 2akr s LEU 65 N -0.41 3.36 0.14 8.50 2.96 -1.26 -1.30 118.68 130.67 2akr s LEU 65 Ca -0.06 -0.14 0.04 0.00 -0.22 0.00 0.00 54.13 53.76 2akr s LEU 65 Cb -0.03 -1.85 -0.04 0.00 0.50 0.00 0.00 46.19 44.78 2akr s LEU 65 CO 0.05 0.10 0.11 0.00 -1.32 0.00 0.00 176.35 175.29 2akr s ALA 66 N 0.80 3.56 -0.07 5.97 0.00 0.41 -0.68 121.76 131.75 2akr s ALA 66 Ca 0.01 -1.15 -0.29 0.00 0.00 0.00 0.00 51.96 50.53 2akr s ALA 66 Cb -0.14 -1.38 0.07 0.00 0.00 0.00 0.00 23.12 21.67 2akr s ALA 66 CO 0.02 0.58 0.64 -3.38 0.00 0.00 0.00 175.76 173.63 2akr s HIS 67 N -1.63 -0.62 0.01 0.00 -3.43 -0.03 -0.24 115.29 109.36 2akr s HIS 67 Ca 0.30 1.11 -0.09 0.00 -0.80 0.00 0.00 55.06 55.58 2akr s HIS 67 Cb -0.11 0.37 0.01 0.00 -1.43 0.00 0.00 32.58 31.41 2akr s HIS 67 CO 0.23 -0.57 0.18 -0.08 -2.00 0.00 0.00 174.74 172.50 2akr s THR 68 N -1.06 0.08 0.38 -5.38 -1.32 -0.69 -0.95 115.64 106.70 2akr s THR 68 Ca -0.10 -0.70 -0.28 0.00 -1.21 0.00 0.00 61.69 59.40 2akr s THR 68 Cb -0.01 -0.57 -0.10 0.00 -1.51 0.00 0.00 72.50 70.31 2akr s THR 68 CO 0.09 -0.38 1.41 -1.61 -2.21 0.00 0.00 174.62 171.92 2akr s GLU 69 N -1.63 4.09 0.08 7.08 2.02 -1.26 -0.68 118.70 128.39 2akr s GLU 69 Ca -0.13 2.42 -0.17 0.00 0.02 0.00 0.00 54.97 57.11 2akr s GLU 69 Cb -0.06 -2.92 0.04 0.00 0.10 0.00 0.00 34.13 31.28 2akr s GLU 69 CO 0.01 -0.49 0.41 -0.59 0.02 0.00 0.00 175.26 174.62 2akr s PHE 70 N -1.15 -0.24 -0.33 1.61 -0.71 -0.10 -4.82 117.98 112.25 2akr s PHE 70 Ca 0.53 0.08 0.00 0.00 -1.04 0.00 0.00 56.93 56.50 2akr s PHE 70 Cb -0.44 0.23 0.10 0.00 -1.21 0.00 0.00 43.02 41.71 2akr s PHE 70 CO 0.58 -0.63 0.11 -0.08 -1.34 0.00 0.00 175.22 173.86 2akr s THR 71 N -3.05 1.13 0.45 -4.49 -1.32 -1.26 0.12 115.64 107.22 2akr s THR 71 Ca -0.02 -1.67 -0.24 0.00 -1.21 0.00 0.00 61.69 58.55 2akr s THR 71 Cb 0.00 -1.85 -0.09 0.00 -1.51 0.00 0.00 72.50 69.06 2akr s THR 71 CO -0.07 -0.69 1.21 -0.81 -2.21 0.00 0.00 174.62 172.05 2akr n PRO 72 N 4.60 1.71 -4.14 7.08 -0.04 -1.26 -4.71 135.00 138.24 2akr n PRO 72 Ca 0.00 0.61 -0.12 0.00 -0.04 0.00 0.00 63.50 63.95 2akr n PRO 72 Cb 0.41 -2.32 -0.08 0.00 -0.04 0.00 0.00 33.50 31.47 2akr n PRO 72 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 2akr s THR 73 N -1.25 0.00 -1.93 0.52 -4.23 -1.26 -0.70 115.64 106.79 2akr s THR 73 Ca 0.64 -1.78 0.21 0.00 -1.18 0.00 0.00 61.69 59.57 2akr s THR 73 Cb -0.50 -2.43 0.56 0.00 1.34 0.00 0.00 72.50 71.47 2akr s THR 73 CO 0.56 0.00 1.62 -1.84 -0.54 0.00 0.00 174.62 174.42 2akr n GLU 74 N -0.37 0.60 0.00 3.99 0.00 -1.26 -3.00 120.64 120.60 2akr n GLU 74 Ca 0.01 0.01 0.03 0.00 0.00 0.00 0.00 57.16 57.21 2akr n GLU 74 Cb 0.64 -1.50 0.02 0.00 0.00 0.00 0.00 31.44 30.60 2akr n GLU 74 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.13 177.38 2akr n THR 75 N -1.04 0.00 -5.22 3.84 -2.24 -1.26 -5.03 114.28 103.33 2akr n THR 75 Ca 0.15 -0.50 -0.31 0.00 -2.27 0.00 0.00 64.05 61.12 2akr n THR 75 Cb 0.08 1.10 -0.15 0.00 -2.10 0.00 0.00 70.33 69.26 2akr n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 2akr s ASP 76 N -0.47 3.26 0.18 3.42 1.01 -1.16 -5.04 116.67 117.87 2akr s ASP 76 Ca 0.06 -0.41 0.06 0.00 0.71 0.00 0.00 52.55 52.96 2akr s ASP 76 Cb 0.04 -0.48 -0.04 0.00 1.01 0.00 0.00 42.92 43.45 2akr s ASP 76 CO 0.07 0.32 0.09 0.42 0.21 0.00 0.00 175.17 176.28 2akr s THR 77 N -0.60 4.22 0.00 -1.27 -4.23 -1.26 -4.64 115.64 107.86 2akr s THR 77 Ca 0.09 -1.24 0.02 0.00 -1.18 0.00 0.00 61.69 59.38 2akr s THR 77 Cb -0.10 -3.16 -0.01 0.00 1.34 0.00 0.00 72.50 70.57 2akr s THR 77 CO -0.00 -0.13 -0.05 -0.31 -0.54 0.00 0.00 174.62 173.58 2akr s TYR 78 N -1.79 0.48 0.21 3.99 1.51 -1.26 -0.39 117.35 120.10 2akr s TYR 78 Ca 0.30 -0.16 -0.10 0.00 -1.01 0.00 0.00 57.07 56.10 2akr s TYR 78 Cb -0.10 -0.30 -0.01 0.00 -0.11 0.00 0.00 41.96 41.44 2akr s TYR 78 CO 0.22 -0.02 0.37 0.00 -1.11 0.00 0.00 175.55 175.00 2akr s ALA 79 N -0.36 0.05 -0.10 3.71 0.00 0.11 -0.69 121.76 124.47 2akr s ALA 79 Ca -0.01 -1.00 0.01 0.00 0.00 0.00 0.00 51.96 50.97 2akr s ALA 79 Cb -0.03 1.06 0.02 0.00 0.00 0.00 0.00 23.12 24.17 2akr s ALA 79 CO -0.00 -0.75 -0.11 0.00 0.00 0.00 0.00 175.76 174.90 2akr s ARG 81 N 1.14 3.19 -0.06 0.00 3.52 0.95 -1.30 118.95 126.40 2akr s ARG 81 Ca -0.05 -0.79 0.03 0.00 -0.13 0.00 0.00 55.73 54.79 2akr s ARG 81 Cb -0.14 -2.47 0.01 0.00 -1.56 0.00 0.00 34.95 30.78 2akr s ARG 81 CO -0.02 0.16 -0.13 0.08 -0.81 0.00 0.00 175.30 174.57 2akr s VAL 82 N 0.43 1.21 -0.14 7.11 1.01 0.44 -0.36 120.40 130.09 2akr s VAL 82 Ca -0.14 -0.54 0.00 0.00 0.00 0.00 0.00 61.98 61.30 2akr s VAL 82 Cb -0.17 -1.09 -0.01 0.00 0.00 0.00 0.00 36.38 35.12 2akr s VAL 82 CO 0.06 0.37 -0.14 -0.54 0.00 0.00 0.00 175.10 174.85 2akr s LYS 83 N 0.49 3.31 -0.18 2.72 1.02 -0.23 -0.57 119.74 126.30 2akr s LYS 83 Ca -0.12 -0.72 -0.18 0.00 0.02 0.00 0.00 55.97 54.97 2akr s LYS 83 Cb -0.15 -2.62 0.05 0.00 -0.52 0.00 0.00 37.83 34.59 2akr s LYS 83 CO 0.03 0.13 0.51 -1.58 -0.92 0.00 0.00 175.35 173.53 2akr s HIS 84 N 0.55 -0.55 0.65 3.18 2.46 -1.26 -2.25 115.29 118.06 2akr s HIS 84 Ca -0.09 1.32 0.36 0.00 0.47 0.00 0.00 55.06 57.12 2akr s HIS 84 Cb -0.16 0.20 2.00 0.00 -0.13 0.00 0.00 32.58 34.49 2akr s HIS 84 CO 0.04 -0.29 2.18 0.00 -2.47 0.00 0.00 174.74 174.19 2akr h ALA 85 N 5.17 1.31 0.00 1.58 0.00 -1.94 0.13 119.26 125.50 2akr h ALA 85 Ca -0.28 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.63 2akr h ALA 85 Cb 1.17 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.97 2akr h ALA 85 CO 0.20 -0.16 0.00 -1.13 0.00 0.00 0.00 179.25 178.15 2akr n SER 86 N -3.23 0.00 -4.00 0.00 3.41 -1.26 -4.75 113.62 103.79 2akr n SER 86 Ca -0.02 -0.14 -0.21 0.00 -0.26 0.00 0.00 58.87 58.24 2akr n SER 86 Cb 0.22 -0.24 -0.16 0.00 -0.26 0.00 0.00 64.21 63.77 2akr n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 2akr s MET 87 N -2.49 1.14 0.41 4.33 1.00 0.44 -4.88 119.30 119.25 2akr s MET 87 Ca 0.23 -0.32 0.07 0.00 0.00 0.00 0.00 55.69 55.67 2akr s MET 87 Cb 0.15 -1.03 0.85 0.00 0.00 0.00 0.00 34.83 34.80 2akr s MET 87 CO 0.33 0.09 2.05 0.00 0.00 0.00 0.00 175.02 177.49 2akr h ALA 88 N 6.56 1.69 -2.29 3.03 0.00 -1.85 -3.43 119.26 122.97 2akr h ALA 88 Ca -0.33 -0.04 -0.20 0.00 0.00 0.00 0.00 54.91 54.34 2akr h ALA 88 Cb 1.17 -0.16 -0.15 0.00 0.00 0.00 0.00 17.79 18.65 2akr h ALA 88 CO 0.48 0.28 -0.67 -1.21 0.00 0.00 0.00 179.25 178.13 2akr s GLU 89 N -5.46 0.84 0.71 0.00 8.01 -1.26 -5.10 118.70 116.43 2akr s GLU 89 Ca -0.08 -1.36 -0.16 0.00 0.01 0.00 0.00 54.97 53.38 2akr s GLU 89 Cb 0.17 0.01 0.03 0.00 -4.31 0.00 0.00 34.13 30.03 2akr s GLU 89 CO 0.73 -0.12 1.21 -2.14 0.01 0.00 0.00 175.26 174.95 2akr s PRO 90 N -3.92 2.26 -0.16 0.39 0.02 -1.26 -4.87 135.00 127.46 2akr s PRO 90 Ca 0.15 1.79 -0.03 0.00 0.02 0.00 0.00 61.00 62.93 2akr s PRO 90 Cb 0.07 -1.84 -0.02 0.00 0.02 0.00 0.00 34.50 32.72 2akr s PRO 90 CO -0.03 -1.75 -0.07 0.21 -0.33 0.00 0.00 177.00 175.03 2akr s LYS 91 N -3.82 3.51 -0.09 5.54 2.20 0.26 -4.93 119.74 122.42 2akr s LYS 91 Ca 0.75 -0.60 0.03 0.00 -0.36 0.00 0.00 55.97 55.79 2akr s LYS 91 Cb -0.30 -2.85 -0.01 0.00 -1.51 0.00 0.00 37.83 33.15 2akr s LYS 91 CO 0.44 0.12 -0.18 0.99 -0.36 0.00 0.00 175.35 176.36 2akr s THR 92 N 0.64 2.66 -0.10 3.43 2.01 -1.26 -0.42 115.64 122.60 2akr s THR 92 Ca -0.04 -0.83 0.03 0.00 0.31 0.00 0.00 61.69 61.16 2akr s THR 92 Cb -0.15 -2.05 -0.01 0.00 0.01 0.00 0.00 72.50 70.30 2akr s THR 92 CO 0.02 0.56 -0.21 0.68 -0.69 0.00 0.00 174.62 174.98 2akr s VAL 93 N -0.01 2.35 0.10 3.82 -7.23 -0.42 -4.99 120.40 114.02 2akr s VAL 93 Ca -0.06 -0.93 -0.21 0.00 -1.81 0.00 0.00 61.98 58.97 2akr s VAL 93 Cb -0.15 -1.92 -0.07 0.00 0.56 0.00 0.00 36.38 34.81 2akr s VAL 93 CO 0.05 0.55 0.64 -0.31 -0.31 0.00 0.00 175.10 175.72 2akr s TYR 94 N 0.21 3.83 0.17 2.82 1.51 -1.26 -0.94 117.35 123.70 2akr s TYR 94 Ca -0.13 1.39 -0.34 0.00 -1.01 0.00 0.00 57.07 56.98 2akr s TYR 94 Cb -0.16 -2.59 -0.14 0.00 -0.11 0.00 0.00 41.96 38.95 2akr s TYR 94 CO 0.07 0.55 1.56 1.87 -1.11 0.00 0.00 175.55 178.49 2akr n TRP 95 N 1.76 2.27 1.98 2.71 -0.00 0.13 -4.85 117.44 121.45 2akr n TRP 95 Ca -0.09 0.29 0.07 0.00 -0.00 0.00 0.00 57.50 57.77 2akr n TRP 95 Cb 0.50 -2.54 0.43 0.00 -0.00 0.00 0.00 31.31 29.70 2akr n TRP 95 CO 0.00 0.00 0.00 -0.40 -0.00 0.00 0.00 177.69 177.29 2akr n ASP 96 N 3.26 0.00 0.00 5.87 5.68 -1.26 -4.79 116.55 125.31 2akr n ASP 96 Ca 0.16 -1.54 0.00 0.00 -0.50 0.00 0.00 54.79 52.92 2akr n ASP 96 Cb 0.29 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.27 2akr n ASP 96 CO 0.00 0.00 0.00 0.54 -1.33 0.00 0.00 177.20 176.41 2akr n ARG 97 N -0.73 -0.90 -0.01 0.11 1.74 -1.26 -4.75 116.66 110.87 2akr n ARG 97 Ca 0.11 0.23 -0.02 0.00 -0.77 0.00 0.00 57.85 57.40 2akr n ARG 97 Cb 0.05 -4.01 -0.01 0.00 -1.02 0.00 0.00 32.46 27.47 2akr n ARG 97 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 2akr n ASP 98 N -0.45 2.39 0.00 0.55 8.00 -1.26 -5.02 116.55 120.76 2akr n ASP 98 Ca 0.00 0.00 0.06 0.00 0.71 0.00 0.00 54.79 55.56 2akr n ASP 98 Cb 0.23 -0.04 0.34 0.00 -0.02 0.00 0.00 41.12 41.63 2akr n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04