#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 0.08 0.07 3.69 1.02 0.35 -4.91 119.74 120.04 2akr s LYS 3 Ca 0.00 0.06 -0.30 0.00 0.02 0.00 0.00 55.97 55.75 2akr s LYS 3 Cb 0.00 -0.21 -0.05 0.00 -0.52 0.00 0.00 37.83 37.05 2akr s LYS 3 CO 0.00 -0.07 1.09 0.99 -0.92 0.00 0.00 175.35 176.43 2akr s THR 4 N 0.55 4.32 0.45 2.17 2.01 -1.26 -1.81 115.64 122.07 2akr s THR 4 Ca -0.05 1.74 -0.25 0.00 0.31 0.00 0.00 61.69 63.44 2akr s THR 4 Cb -0.07 -4.11 -0.08 0.00 0.01 0.00 0.00 72.50 68.25 2akr s THR 4 CO -0.01 0.18 1.35 -2.16 -0.69 0.00 0.00 174.62 173.29 2akr s PRO 5 N 0.69 3.71 0.05 4.92 0.04 -1.26 -4.27 135.00 138.88 2akr s PRO 5 Ca 0.54 2.25 0.04 0.00 0.04 0.00 0.00 61.00 63.86 2akr s PRO 5 Cb -0.26 -2.62 -0.04 0.00 0.04 0.00 0.00 34.50 31.62 2akr s PRO 5 CO 0.30 -0.73 -0.03 -0.65 0.04 0.00 0.00 177.00 175.93 2akr s GLN 6 N -2.46 2.56 -0.06 4.56 -1.52 0.27 -4.93 119.66 118.08 2akr s GLN 6 Ca 0.61 -0.77 0.01 0.00 -1.95 0.00 0.00 55.36 53.25 2akr s GLN 6 Cb -0.40 -2.54 0.02 0.00 -0.22 0.00 0.00 33.01 29.88 2akr s GLN 6 CO 0.51 0.57 -0.05 0.42 -0.25 0.00 0.00 175.29 176.49 2akr s ILE 7 N -1.17 0.59 -0.05 1.08 1.01 -1.26 -1.26 121.20 120.15 2akr s ILE 7 Ca 0.22 -0.12 0.05 0.00 0.00 0.00 0.00 60.65 60.80 2akr s ILE 7 Cb -0.11 -0.63 -0.01 0.00 0.01 0.00 0.00 42.46 41.72 2akr s ILE 7 CO 0.13 0.25 -0.21 -1.10 0.00 0.00 0.00 174.94 174.01 2akr s GLN 8 N 1.12 2.10 -0.08 2.79 -0.21 -0.62 -4.99 119.66 119.77 2akr s GLN 8 Ca -0.08 -0.75 0.03 0.00 0.02 0.00 0.00 55.36 54.58 2akr s GLN 8 Cb -0.14 -1.82 0.01 0.00 1.00 0.00 0.00 33.01 32.07 2akr s GLN 8 CO -0.01 0.32 -0.15 0.08 -2.12 0.00 0.00 175.29 173.41 2akr s VAL 9 N -0.09 1.38 0.01 1.09 1.01 -1.26 -0.81 120.40 121.73 2akr s VAL 9 Ca -0.03 -0.62 -0.28 0.00 0.00 0.00 0.00 61.98 61.06 2akr s VAL 9 Cb -0.12 -1.24 0.09 0.00 0.00 0.00 0.00 36.38 35.12 2akr s VAL 9 CO 0.03 0.41 0.81 -0.72 0.00 0.00 0.00 175.10 175.63 2akr s TYR 10 N 0.61 -0.42 0.03 5.22 1.13 -0.61 -4.72 117.35 118.59 2akr s TYR 10 Ca -0.15 0.37 -0.01 0.00 -1.41 0.00 0.00 57.07 55.87 2akr s TYR 10 Cb -0.16 0.52 -0.04 0.00 -1.10 0.00 0.00 41.96 41.18 2akr s TYR 10 CO 0.05 -0.60 0.19 -1.12 -2.51 0.00 0.00 175.55 171.55 2akr s SER 11 N -2.27 6.30 0.19 -0.18 0.01 0.53 0.04 113.70 118.32 2akr s SER 11 Ca 0.02 0.28 -0.06 0.00 1.31 0.00 0.00 55.95 57.50 2akr s SER 11 Cb -0.01 -1.94 0.11 0.00 0.21 0.00 0.00 66.02 64.39 2akr s SER 11 CO -0.07 0.21 1.57 -0.09 0.41 0.00 0.00 173.24 175.27 2akr h ARG 12 N 3.43 0.79 -5.49 12.44 9.65 -1.22 -3.46 114.38 130.52 2akr h ARG 12 Ca -0.47 -0.37 -0.46 0.00 -1.10 0.00 0.00 59.98 57.58 2akr h ARG 12 Cb 1.17 -0.01 -0.14 0.00 -1.39 0.00 0.00 29.97 29.60 2akr h ARG 12 CO 0.72 0.99 -0.70 -1.01 2.80 0.00 0.00 179.97 182.78 2akr s HIS 13 N -4.47 1.81 0.00 2.20 3.76 -1.26 -5.03 115.29 112.30 2akr s HIS 13 Ca -0.09 -0.66 -0.36 0.00 -0.15 0.00 0.00 55.06 53.80 2akr s HIS 13 Cb 0.12 -0.95 -0.14 0.00 1.11 0.00 0.00 32.58 32.72 2akr s HIS 13 CO 0.85 0.29 1.64 -2.30 -0.85 0.00 0.00 174.74 174.37 2akr n PRO 14 N -0.48 1.79 -2.10 8.40 -0.02 -1.26 -4.83 135.00 136.50 2akr n PRO 14 Ca -0.07 0.65 -0.43 0.00 -2.02 0.00 0.00 63.50 61.64 2akr n PRO 14 Cb 0.62 -2.40 -0.03 0.00 -0.02 0.00 0.00 33.50 31.67 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 2.14 3.72 -0.10 0.52 0.04 -1.26 -4.98 135.00 135.08 2akr s PRO 15 Ca 0.87 1.61 0.03 0.00 0.04 0.00 0.00 61.00 63.55 2akr s PRO 15 Cb -0.80 -4.06 -0.01 0.00 0.04 0.00 0.00 34.50 29.66 2akr s PRO 15 CO 0.48 -1.39 -0.19 -1.21 0.04 0.00 0.00 177.00 174.73 2akr s GLU 16 N 4.84 3.00 0.29 4.56 2.02 -1.26 -5.08 118.70 127.06 2akr s GLU 16 Ca 0.73 -0.79 -0.30 0.00 0.02 0.00 0.00 54.97 54.63 2akr s GLU 16 Cb -0.24 -2.41 -0.12 0.00 0.10 0.00 0.00 34.13 31.46 2akr s GLU 16 CO 0.30 0.30 1.57 0.09 0.02 0.00 0.00 175.26 177.54 2akr n ASN 17 N 3.24 3.76 0.00 -0.19 3.02 -1.26 -2.05 115.26 121.78 2akr n ASN 17 Ca -0.18 1.15 0.00 0.00 -0.03 0.00 0.00 54.58 55.52 2akr n ASN 17 Cb 0.53 -1.58 0.00 0.00 -0.61 0.00 0.00 39.78 38.11 2akr n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2akr n GLY 18 N 2.06 2.15 3.56 7.41 0.00 0.05 -4.99 105.19 115.42 2akr n GLY 18 Ca 0.08 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.73 2akr n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2akr s LYS 19 N -0.25 3.89 0.24 1.61 2.20 -0.87 -4.98 119.74 121.57 2akr s LYS 19 Ca 0.00 -0.36 -0.31 0.00 -0.36 0.00 0.00 55.97 54.94 2akr s LYS 19 Cb 0.00 -3.48 -0.14 0.00 -1.51 0.00 0.00 37.83 32.69 2akr s LYS 19 CO 0.00 -0.08 1.22 -2.30 -0.36 0.00 0.00 175.35 173.82 2akr n PRO 20 N 4.69 1.57 -1.77 4.03 -0.02 -1.26 -4.37 135.00 137.88 2akr n PRO 20 Ca -0.15 0.56 -0.02 0.00 -2.02 0.00 0.00 63.50 61.86 2akr n PRO 20 Cb 0.52 -2.08 -0.00 0.00 -0.02 0.00 0.00 33.50 31.92 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 1.76 -0.34 -3.89 2.55 2.85 -0.25 -5.01 115.26 112.94 2akr n ASN 21 Ca 0.12 -1.32 -0.19 0.00 -0.11 0.00 0.00 54.58 53.07 2akr n ASN 21 Cb 0.30 0.59 -0.16 0.00 1.24 0.00 0.00 39.78 41.74 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 -2.67 0.47 -0.18 -1.44 1.01 -1.26 -1.72 121.20 115.41 2akr s ILE 22 Ca 0.04 -0.10 -0.08 0.00 0.00 0.00 0.00 60.65 60.52 2akr s ILE 22 Cb -0.01 -0.50 -0.04 0.00 0.01 0.00 0.00 42.46 41.93 2akr s ILE 22 CO 0.03 0.20 0.06 -0.22 0.00 0.00 0.00 174.94 175.02 2akr s LEU 23 N 0.84 3.83 0.02 2.97 2.96 0.01 -0.68 118.68 128.63 2akr s LEU 23 Ca -0.11 0.09 0.02 0.00 -0.22 0.00 0.00 54.13 53.91 2akr s LEU 23 Cb -0.14 -1.97 -0.04 0.00 0.50 0.00 0.00 46.19 44.55 2akr s LEU 23 CO -0.00 0.18 0.01 0.20 -1.32 0.00 0.00 176.35 175.42 2akr s ASN 24 N 0.35 5.18 -0.22 3.68 0.01 0.11 -1.74 114.94 122.30 2akr s ASN 24 Ca 0.03 -0.03 -0.00 0.00 -0.71 0.00 0.00 52.86 52.15 2akr s ASN 24 Cb -0.12 -1.34 0.06 0.00 0.41 0.00 0.00 41.25 40.25 2akr s ASN 24 CO -0.00 0.25 -0.02 0.00 -1.51 0.00 0.00 177.10 175.82 2akr s TYR 26 N 1.55 3.19 -0.16 0.00 5.04 0.01 -0.62 117.35 126.36 2akr s TYR 26 Ca -0.04 -0.40 -0.01 0.00 -2.44 0.00 0.00 57.07 54.19 2akr s TYR 26 Cb -0.18 -2.38 -0.01 0.00 0.35 0.00 0.00 41.96 39.74 2akr s TYR 26 CO -0.07 -0.39 -0.12 0.08 -1.34 0.00 0.00 175.55 173.70 2akr s VAL 27 N 1.66 2.91 0.17 3.14 1.01 -0.42 -1.59 120.40 127.27 2akr s VAL 27 Ca 0.05 -0.68 0.02 0.00 0.00 0.00 0.00 61.98 61.37 2akr s VAL 27 Cb -0.17 -2.25 -0.05 0.00 0.00 0.00 0.00 36.38 33.91 2akr s VAL 27 CO 0.08 0.50 0.00 0.42 0.00 0.00 0.00 175.10 176.10 2akr s THR 28 N 0.84 0.67 -0.11 3.92 -4.23 -0.39 -1.11 115.64 115.23 2akr s THR 28 Ca -0.04 -1.98 0.00 0.00 -1.18 0.00 0.00 61.69 58.49 2akr s THR 28 Cb -0.15 -2.11 0.00 0.00 1.34 0.00 0.00 72.50 71.58 2akr s THR 28 CO 0.00 -0.48 0.00 0.00 -0.54 0.00 0.00 174.62 173.60 2akr n GLN 29 N -0.23 -0.39 -3.20 3.99 1.13 0.37 -0.57 117.38 118.48 2akr n GLN 29 Ca -0.07 0.24 -0.29 0.00 -1.94 0.00 0.00 57.00 54.94 2akr n GLN 29 Cb 0.63 -3.64 -0.03 0.00 0.11 0.00 0.00 30.24 27.31 2akr n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 2akr s PHE 30 N -1.88 3.47 -0.27 1.08 -0.71 -1.25 -4.22 117.98 114.20 2akr s PHE 30 Ca 0.00 0.77 -0.21 0.00 -1.04 0.00 0.00 56.93 56.45 2akr s PHE 30 Cb 0.00 -2.21 0.07 0.00 -1.21 0.00 0.00 43.02 39.67 2akr s PHE 30 CO 0.00 0.09 0.69 -1.58 -1.34 0.00 0.00 175.22 173.08 2akr s HIS 31 N -2.16 -0.88 1.00 3.49 2.46 -0.75 -3.73 115.29 114.73 2akr s HIS 31 Ca 0.46 1.97 -0.15 0.00 0.47 0.00 0.00 55.06 57.80 2akr s HIS 31 Cb -0.11 0.40 0.20 0.00 -0.13 0.00 0.00 32.58 32.94 2akr s HIS 31 CO 0.30 -0.43 1.19 -2.14 -2.47 0.00 0.00 174.74 171.19 2akr s PRO 32 N 0.85 0.35 0.45 2.88 0.02 -1.26 -0.50 135.00 137.80 2akr s PRO 32 Ca -0.04 -0.04 0.31 0.00 0.02 0.00 0.00 61.00 61.25 2akr s PRO 32 Cb -0.05 -1.78 1.40 0.00 0.02 0.00 0.00 34.50 34.09 2akr s PRO 32 CO -0.07 -2.67 1.93 -1.00 -0.33 0.00 0.00 177.00 174.86 2akr h PRO 33 N -1.83 0.00 -6.36 5.54 0.13 -2.00 -3.44 132.00 124.04 2akr h PRO 33 Ca -0.47 0.00 -0.54 0.00 -0.87 0.00 0.00 66.00 64.13 2akr h PRO 33 Cb 1.29 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.43 2akr h PRO 33 CO 0.47 0.00 1.12 -1.58 -0.23 0.00 0.00 178.00 177.78 2akr s HIS 34 N -3.62 1.83 0.02 1.56 2.46 -1.26 -4.95 115.29 111.33 2akr s HIS 34 Ca 0.01 -0.04 -0.21 0.00 0.47 0.00 0.00 55.06 55.29 2akr s HIS 34 Cb 0.09 -4.07 0.04 0.00 -0.13 0.00 0.00 32.58 28.52 2akr s HIS 34 CO 0.43 -4.57 0.46 -1.50 -2.47 0.00 0.00 174.74 167.09 2akr s ILE 35 N 3.80 0.04 -0.07 0.89 2.07 -1.26 -4.63 121.20 122.04 2akr s ILE 35 Ca 0.80 -0.33 0.02 0.00 -1.41 0.00 0.00 60.65 59.72 2akr s ILE 35 Cb -0.39 -0.91 0.01 0.00 0.13 0.00 0.00 42.46 41.30 2akr s ILE 35 CO 0.35 -0.18 -0.12 -0.70 -1.91 0.00 0.00 174.94 172.38 2akr s GLU 36 N -2.12 1.66 -0.06 3.50 2.12 -0.84 -5.01 118.70 117.96 2akr s GLU 36 Ca -0.07 -0.40 0.02 0.00 0.36 0.00 0.00 54.97 54.88 2akr s GLU 36 Cb -0.01 -1.39 0.01 0.00 0.26 0.00 0.00 34.13 33.00 2akr s GLU 36 CO 0.01 0.01 -0.11 0.42 -0.54 0.00 0.00 175.26 175.05 2akr s ILE 37 N 0.71 1.02 0.09 -3.70 1.01 -1.26 -0.77 121.20 118.29 2akr s ILE 37 Ca -0.14 -0.43 0.07 0.00 0.00 0.00 0.00 60.65 60.15 2akr s ILE 37 Cb -0.16 -0.94 -0.03 0.00 0.01 0.00 0.00 42.46 41.34 2akr s ILE 37 CO 0.03 0.33 -0.18 -1.10 0.00 0.00 0.00 174.94 174.02 2akr s GLN 38 N 0.60 1.02 -0.06 2.79 -1.52 0.31 -4.99 119.66 117.81 2akr s GLN 38 Ca -0.12 -1.06 0.03 0.00 -1.95 0.00 0.00 55.36 52.26 2akr s GLN 38 Cb -0.15 -1.18 -0.03 0.00 -0.22 0.00 0.00 33.01 31.44 2akr s GLN 38 CO 0.03 0.27 -0.13 -1.64 -0.25 0.00 0.00 175.29 173.57 2akr s MET 39 N -1.78 2.61 -0.04 2.91 -1.94 -1.26 -0.18 119.30 119.62 2akr s MET 39 Ca 0.03 -0.68 0.06 0.00 -1.71 0.00 0.00 55.69 53.40 2akr s MET 39 Cb -0.10 -2.42 -0.02 0.00 2.01 0.00 0.00 34.83 34.30 2akr s MET 39 CO 0.03 0.59 -0.24 -0.51 -0.01 0.00 0.00 175.02 174.88 2akr s LEU 40 N -0.63 2.16 -0.21 -0.03 1.43 0.12 -0.72 118.68 120.80 2akr s LEU 40 Ca 0.09 -0.45 -0.03 0.00 -1.03 0.00 0.00 54.13 52.71 2akr s LEU 40 Cb -0.11 -1.39 -0.01 0.00 0.03 0.00 0.00 46.19 44.72 2akr s LEU 40 CO 0.01 0.29 -0.06 -0.75 0.23 0.00 0.00 176.35 176.06 2akr s LYS 41 N -0.40 3.33 -1.62 1.70 2.20 0.16 -1.28 119.74 123.83 2akr s LYS 41 Ca 0.04 -0.65 -0.13 0.00 -0.36 0.00 0.00 55.97 54.86 2akr s LYS 41 Cb -0.12 -2.94 0.11 0.00 -1.51 0.00 0.00 37.83 33.37 2akr s LYS 41 CO 0.01 -0.18 0.69 0.09 -0.36 0.00 0.00 175.35 175.60 2akr n ASN 42 N 4.72 -2.56 0.00 1.43 3.02 -0.31 -1.28 115.26 120.29 2akr n ASN 42 Ca -0.19 -1.01 0.00 0.00 -0.03 0.00 0.00 54.58 53.36 2akr n ASN 42 Cb 0.51 -2.86 0.00 0.00 -0.61 0.00 0.00 39.78 36.82 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 -1.59 0.87 3.54 7.41 0.00 -1.26 -5.02 105.19 109.14 2akr n GLY 43 Ca -0.03 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.65 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 -0.04 3.17 0.35 1.61 1.02 -0.40 -5.01 119.74 120.44 2akr s LYS 44 Ca 0.00 -0.54 -0.28 0.00 0.02 0.00 0.00 55.97 55.18 2akr s LYS 44 Cb 0.00 -2.73 -0.12 0.00 -0.52 0.00 0.00 37.83 34.46 2akr s LYS 44 CO 0.00 0.47 1.30 1.63 -0.92 0.00 0.00 175.35 177.83 2akr n LYS 45 N 2.82 2.13 -3.46 1.68 5.02 -1.26 -0.67 118.16 124.42 2akr n LYS 45 Ca -0.18 0.75 -0.40 0.00 -2.02 0.00 0.00 58.31 56.46 2akr n LYS 45 Cb 0.53 -2.35 -0.10 0.00 -0.02 0.00 0.00 35.03 33.09 2akr n LYS 45 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 2akr s ILE 46 N -1.11 5.22 -1.33 -0.18 1.01 0.10 -4.80 121.20 120.12 2akr s ILE 46 Ca 0.56 -0.03 0.21 0.00 0.00 0.00 0.00 60.65 61.38 2akr s ILE 46 Cb -0.55 -3.76 0.32 0.00 0.01 0.00 0.00 42.46 38.47 2akr s ILE 46 CO 0.62 -0.03 1.66 -0.81 0.00 0.00 0.00 174.94 176.38 2akr n PRO 47 N 5.25 0.23 -0.37 2.79 -0.04 -1.26 -3.32 135.00 138.28 2akr n PRO 47 Ca -0.11 0.10 0.10 0.00 -0.04 0.00 0.00 63.50 63.55 2akr n PRO 47 Cb 0.50 -1.50 0.28 0.00 -0.04 0.00 0.00 33.50 32.74 2akr n PRO 47 CO 0.00 0.00 0.00 0.36 -0.04 0.00 0.00 175.50 175.82 2akr n LYS 48 N -1.34 2.99 -1.84 0.54 2.85 -1.26 -4.95 118.16 115.15 2akr n LYS 48 Ca 0.09 -2.56 -0.42 0.00 -1.05 0.00 0.00 58.31 54.37 2akr n LYS 48 Cb 0.18 -1.57 -0.03 0.00 -0.65 0.00 0.00 35.03 32.96 2akr n LYS 48 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 2akr s VAL 49 N -1.25 2.33 0.10 0.58 1.01 -1.21 -4.68 120.40 117.29 2akr s VAL 49 Ca 0.42 0.24 0.04 0.00 0.00 0.00 0.00 61.98 62.69 2akr s VAL 49 Cb 0.24 -3.16 -0.04 0.00 0.00 0.00 0.00 36.38 33.42 2akr s VAL 49 CO 0.26 0.02 0.07 -1.61 0.00 0.00 0.00 175.10 173.84 2akr s GLU 50 N 0.98 2.78 -0.11 2.72 2.02 0.12 -4.95 118.70 122.25 2akr s GLU 50 Ca 0.71 -0.78 0.02 0.00 0.02 0.00 0.00 54.97 54.94 2akr s GLU 50 Cb -0.46 -2.65 0.01 0.00 0.10 0.00 0.00 34.13 31.13 2akr s GLU 50 CO 0.33 0.54 -0.16 1.41 0.02 0.00 0.00 175.26 177.40 2akr s MET 51 N -2.52 2.29 1.01 1.61 1.75 -1.26 -0.66 119.30 121.51 2akr s MET 51 Ca 0.29 -0.59 -0.13 0.00 -1.25 0.00 0.00 55.69 54.01 2akr s MET 51 Cb -0.12 -1.92 0.19 0.00 2.84 0.00 0.00 34.83 35.83 2akr s MET 51 CO 0.21 -0.04 1.10 -1.54 -0.65 0.00 0.00 175.02 174.10 2akr s SER 52 N 0.92 2.57 0.33 1.11 1.04 0.48 -5.00 113.70 115.16 2akr s SER 52 Ca -0.08 1.10 -0.28 0.00 0.48 0.00 0.00 55.95 57.18 2akr s SER 52 Cb -0.15 -1.73 -0.09 0.00 0.10 0.00 0.00 66.02 64.14 2akr s SER 52 CO -0.01 -3.15 1.16 -1.81 0.98 0.00 0.00 173.24 170.41 2akr s ASP 53 N -3.56 6.90 0.34 7.02 1.01 -1.26 -4.63 116.67 122.49 2akr s ASP 53 Ca 0.66 2.38 -0.28 0.00 0.71 0.00 0.00 52.55 56.01 2akr s ASP 53 Cb -0.18 -2.63 -0.10 0.00 1.01 0.00 0.00 42.92 41.02 2akr s ASP 53 CO 0.57 -0.41 1.34 -0.32 0.21 0.00 0.00 175.17 176.56 2akr s MET 54 N -1.84 4.30 0.10 8.23 1.75 -1.26 -4.73 119.30 125.84 2akr s MET 54 Ca 0.50 2.28 0.02 0.00 -1.25 0.00 0.00 55.69 57.24 2akr s MET 54 Cb -0.33 -3.04 -0.01 0.00 2.84 0.00 0.00 34.83 34.29 2akr s MET 54 CO 0.42 -0.26 0.07 0.45 -0.65 0.00 0.00 175.02 175.05 2akr n SER 55 N 0.71 0.16 -4.02 1.11 2.88 -0.76 -5.00 113.62 108.70 2akr n SER 55 Ca 0.00 -1.59 -0.08 0.00 -1.33 0.00 0.00 58.87 55.88 2akr n SER 55 Cb 0.41 0.40 -0.09 0.00 -0.75 0.00 0.00 64.21 64.18 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 -2.24 0.39 0.57 0.66 -0.12 -1.26 -1.92 117.98 114.06 2akr s PHE 56 Ca 0.09 -0.87 -0.05 0.00 -0.05 0.00 0.00 56.93 56.06 2akr s PHE 56 Cb 0.00 -0.28 0.01 0.00 -0.63 0.00 0.00 43.02 42.13 2akr s PHE 56 CO 0.07 -0.40 0.87 -1.12 -0.05 0.00 0.00 175.22 174.58 2akr s SER 57 N -2.73 5.56 0.50 1.98 0.01 0.09 -4.92 113.70 114.18 2akr s SER 57 Ca 0.04 0.59 0.40 0.00 1.31 0.00 0.00 55.95 58.29 2akr s SER 57 Cb 0.05 -1.59 1.60 0.00 0.21 0.00 0.00 66.02 66.29 2akr s SER 57 CO -0.09 -1.05 1.59 0.11 0.41 0.00 0.00 173.24 174.21 2akr h LYS 58 N -0.10 0.01 -0.62 12.44 1.57 -2.02 0.38 116.57 128.23 2akr h LYS 58 Ca -0.45 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.33 2akr h LYS 58 Cb 1.26 -0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.57 2akr h LYS 58 CO 0.60 0.01 0.00 -0.40 -0.57 0.00 0.00 179.45 179.09 2akr n ASP 59 N -4.37 3.73 0.00 0.86 5.75 -1.26 -4.92 116.55 116.35 2akr n ASP 59 Ca 0.41 -2.33 0.00 0.00 -0.01 0.00 0.00 54.79 52.87 2akr n ASP 59 Cb 1.74 -0.50 0.00 0.00 -1.03 0.00 0.00 41.12 41.33 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 0.83 0.00 -3.14 2.11 7.02 0.14 -5.03 117.44 119.36 2akr n TRP 60 Ca 0.20 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.30 2akr n TRP 60 Cb 0.70 0.00 -0.06 0.00 -2.42 0.00 0.00 31.31 29.53 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 -3.11 7.13 0.60 -0.99 1.04 -1.25 -4.71 113.70 112.41 2akr s SER 61 Ca 0.00 1.41 -0.13 0.00 0.48 0.00 0.00 55.95 57.70 2akr s SER 61 Cb 0.00 -2.41 -0.04 0.00 0.10 0.00 0.00 66.02 63.66 2akr s SER 61 CO 0.00 0.16 1.02 -0.36 0.98 0.00 0.00 173.24 175.05 2akr s PHE 62 N -1.28 3.40 0.11 5.02 0.40 -1.24 -0.73 117.98 123.65 2akr s PHE 62 Ca 0.36 1.40 -0.18 0.00 -0.60 0.00 0.00 56.93 57.91 2akr s PHE 62 Cb -0.19 -2.81 0.04 0.00 0.51 0.00 0.00 43.02 40.57 2akr s PHE 62 CO 0.22 -0.74 0.43 1.52 0.70 0.00 0.00 175.22 177.35 2akr s TYR 63 N -2.89 -0.27 -0.01 0.36 -0.85 -0.81 -0.48 117.35 112.40 2akr s TYR 63 Ca 0.58 0.05 -0.28 0.00 -0.52 0.00 0.00 57.07 56.90 2akr s TYR 63 Cb -0.12 0.29 0.06 0.00 0.38 0.00 0.00 41.96 42.57 2akr s TYR 63 CO 0.45 -0.68 0.62 -1.50 -1.52 0.00 0.00 175.55 172.91 2akr s ILE 64 N -3.41 0.01 -0.13 -3.49 2.07 -0.27 -1.83 121.20 114.15 2akr s ILE 64 Ca 0.00 -0.08 0.02 0.00 -1.41 0.00 0.00 60.65 59.19 2akr s ILE 64 Cb 0.01 -0.96 0.01 0.00 0.13 0.00 0.00 42.46 41.65 2akr s ILE 64 CO -0.09 -0.04 -0.20 -0.22 -1.91 0.00 0.00 174.94 172.48 2akr s LEU 65 N -1.46 1.99 0.17 8.50 2.96 -1.26 -1.30 118.68 128.26 2akr s LEU 65 Ca -0.09 -0.55 0.07 0.00 -0.22 0.00 0.00 54.13 53.34 2akr s LEU 65 Cb -0.01 -1.33 -0.04 0.00 0.50 0.00 0.00 46.19 45.31 2akr s LEU 65 CO 0.06 0.06 0.02 0.00 -1.32 0.00 0.00 176.35 175.17 2akr s ALA 66 N 0.85 3.27 0.13 5.97 0.00 0.21 -0.39 121.76 131.81 2akr s ALA 66 Ca -0.07 -1.32 -0.18 0.00 0.00 0.00 0.00 51.96 50.39 2akr s ALA 66 Cb -0.15 -1.07 0.04 0.00 0.00 0.00 0.00 23.12 21.94 2akr s ALA 66 CO -0.01 0.50 0.45 -3.38 0.00 0.00 0.00 175.76 173.32 2akr s HIS 67 N -1.70 -0.28 -0.19 0.00 -3.43 0.17 -0.89 115.29 108.97 2akr s HIS 67 Ca 0.28 -0.01 -0.19 0.00 -0.80 0.00 0.00 55.06 54.34 2akr s HIS 67 Cb -0.10 0.33 0.05 0.00 -1.43 0.00 0.00 32.58 31.44 2akr s HIS 67 CO 0.19 -0.74 0.54 -0.08 -2.00 0.00 0.00 174.74 172.66 2akr s THR 68 N -3.79 0.00 0.27 -5.38 -1.32 -0.71 0.11 115.64 104.82 2akr s THR 68 Ca 0.02 -0.02 -0.30 0.00 -1.21 0.00 0.00 61.69 60.18 2akr s THR 68 Cb 0.01 -0.77 -0.13 0.00 -1.51 0.00 0.00 72.50 70.11 2akr s THR 68 CO -0.12 -0.01 1.38 -0.62 -2.21 0.00 0.00 174.62 173.04 2akr n GLU 69 N 2.60 2.10 -3.67 7.08 1.02 -1.26 -0.81 120.64 127.70 2akr n GLU 69 Ca -0.14 0.74 -0.11 0.00 -0.02 0.00 0.00 57.16 57.63 2akr n GLU 69 Cb 0.56 -2.39 -0.06 0.00 -0.02 0.00 0.00 31.44 29.54 2akr n GLU 69 CO 0.00 0.00 0.00 -0.59 1.18 0.00 0.00 177.13 177.72 2akr s PHE 70 N -0.36 -0.20 -0.31 -0.32 -0.71 -0.70 -4.84 117.98 110.55 2akr s PHE 70 Ca 0.64 -0.00 0.03 0.00 -1.04 0.00 0.00 56.93 56.56 2akr s PHE 70 Cb -0.62 0.21 0.09 0.00 -1.21 0.00 0.00 43.02 41.49 2akr s PHE 70 CO 0.53 -0.62 0.00 0.99 -1.34 0.00 0.00 175.22 174.78 2akr s THR 71 N -3.16 2.08 0.32 -4.49 2.01 -1.26 -1.09 115.64 110.05 2akr s THR 71 Ca -0.01 -2.00 -0.29 0.00 0.31 0.00 0.00 61.69 59.70 2akr s THR 71 Cb 0.01 -2.43 -0.10 0.00 0.01 0.00 0.00 72.50 69.98 2akr s THR 71 CO -0.07 -0.42 1.37 -2.16 -0.69 0.00 0.00 174.62 172.65 2akr s PRO 72 N 1.05 4.29 0.30 4.92 0.04 -1.26 -4.84 135.00 139.50 2akr s PRO 72 Ca 0.04 2.30 0.05 0.00 0.04 0.00 0.00 61.00 63.44 2akr s PRO 72 Cb -0.19 -3.06 -0.03 0.00 0.04 0.00 0.00 34.50 31.26 2akr s PRO 72 CO -0.08 -0.30 0.23 0.95 0.04 0.00 0.00 177.00 177.83 2akr s THR 73 N -0.89 0.04 -1.72 1.26 -4.23 -1.26 -0.77 115.64 108.07 2akr s THR 73 Ca 0.52 -2.00 0.24 0.00 -1.18 0.00 0.00 61.69 59.27 2akr s THR 73 Cb -0.41 -2.50 0.55 0.00 1.34 0.00 0.00 72.50 71.48 2akr s THR 73 CO 0.53 0.00 1.79 -1.84 -0.54 0.00 0.00 174.62 174.56 2akr n GLU 74 N -0.54 0.55 0.00 3.99 0.00 -1.26 -3.31 120.64 120.06 2akr n GLU 74 Ca 0.05 0.03 0.00 0.00 0.00 0.00 0.00 57.16 57.25 2akr n GLU 74 Cb 0.63 -1.50 0.00 0.00 0.00 0.00 0.00 31.44 30.57 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 -1.14 0.74 -5.25 3.84 -2.24 -1.26 -5.05 114.28 103.92 2akr n THR 75 Ca 0.15 -0.80 -0.31 0.00 -2.27 0.00 0.00 64.05 60.82 2akr n THR 75 Cb 0.13 0.65 -0.16 0.00 -2.10 0.00 0.00 70.33 68.85 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 -0.74 2.99 0.12 3.42 1.01 -1.21 -5.05 116.67 117.21 2akr s ASP 76 Ca 0.00 -0.48 0.03 0.00 0.71 0.00 0.00 52.55 52.81 2akr s ASP 76 Cb 0.00 -0.59 -0.04 0.00 1.01 0.00 0.00 42.92 43.30 2akr s ASP 76 CO 0.00 0.27 0.14 0.42 0.21 0.00 0.00 175.17 176.22 2akr s THR 77 N -0.36 4.73 0.03 -1.27 -4.23 -1.26 -4.62 115.64 108.67 2akr s THR 77 Ca 0.03 -0.82 0.05 0.00 -1.18 0.00 0.00 61.69 59.76 2akr s THR 77 Cb -0.12 -3.36 -0.02 0.00 1.34 0.00 0.00 72.50 70.35 2akr s THR 77 CO 0.01 0.02 -0.14 -0.31 -0.54 0.00 0.00 174.62 173.66 2akr s TYR 78 N -1.58 1.20 0.05 3.99 1.51 -1.26 -1.16 117.35 120.10 2akr s TYR 78 Ca 0.31 -0.34 -0.13 0.00 -1.01 0.00 0.00 57.07 55.90 2akr s TYR 78 Cb -0.11 -0.72 0.02 0.00 -0.11 0.00 0.00 41.96 41.04 2akr s TYR 78 CO 0.24 0.03 0.30 0.00 -1.11 0.00 0.00 175.55 175.00 2akr s ALA 79 N -0.80 -0.65 -0.10 3.71 0.00 -0.40 -0.35 121.76 123.16 2akr s ALA 79 Ca 0.02 -0.05 0.03 0.00 0.00 0.00 0.00 51.96 51.96 2akr s ALA 79 Cb -0.08 0.35 -0.00 0.00 0.00 0.00 0.00 23.12 23.40 2akr s ALA 79 CO 0.01 -0.43 -0.22 0.00 0.00 0.00 0.00 175.76 175.12 2akr s ARG 81 N 0.33 2.93 -0.10 0.00 3.52 0.75 -1.01 118.95 125.37 2akr s ARG 81 Ca -0.17 -0.82 0.04 0.00 -0.13 0.00 0.00 55.73 54.64 2akr s ARG 81 Cb -0.18 -2.39 0.00 0.00 -1.56 0.00 0.00 34.95 30.82 2akr s ARG 81 CO 0.08 -0.04 -0.23 0.08 -0.81 0.00 0.00 175.30 174.38 2akr s VAL 82 N 0.88 2.00 -0.16 7.11 1.01 -0.03 -0.53 120.40 130.69 2akr s VAL 82 Ca -0.06 -0.99 -0.05 0.00 0.00 0.00 0.00 61.98 60.89 2akr s VAL 82 Cb -0.15 -1.73 -0.03 0.00 0.00 0.00 0.00 36.38 34.47 2akr s VAL 82 CO -0.03 0.55 -0.01 -0.54 0.00 0.00 0.00 175.10 175.07 2akr s LYS 83 N 0.35 3.71 -0.08 2.72 1.02 0.05 -0.66 119.74 126.84 2akr s LYS 83 Ca -0.18 -0.46 -0.24 0.00 0.02 0.00 0.00 55.97 55.11 2akr s LYS 83 Cb -0.18 -2.99 0.05 0.00 -0.52 0.00 0.00 37.83 34.20 2akr s LYS 83 CO 0.09 0.29 0.56 -1.58 -0.92 0.00 0.00 175.35 173.78 2akr s HIS 84 N 0.26 -0.52 0.13 3.18 2.46 -1.26 -1.98 115.29 117.56 2akr s HIS 84 Ca -0.01 0.99 0.33 0.00 0.47 0.00 0.00 55.06 56.84 2akr s HIS 84 Cb -0.13 0.28 1.65 0.00 -0.13 0.00 0.00 32.58 34.25 2akr s HIS 84 CO 0.02 -0.48 1.99 0.00 -2.47 0.00 0.00 174.74 173.80 2akr h ALA 85 N 3.74 1.00 0.00 1.58 0.00 -1.94 -0.94 119.26 122.70 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 1.16 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.95 2akr h ALA 85 CO 0.34 0.00 0.00 -1.13 0.00 0.00 0.00 179.25 178.46 2akr n SER 86 N -2.70 0.03 -4.19 0.00 3.41 -1.26 -4.77 113.62 104.14 2akr n SER 86 Ca -0.01 0.50 -0.27 0.00 -0.26 0.00 0.00 58.87 58.83 2akr n SER 86 Cb 0.12 -0.51 -0.16 0.00 -0.26 0.00 0.00 64.21 63.40 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 -3.01 1.83 0.18 4.33 1.00 -0.36 -4.92 119.30 118.35 2akr s MET 87 Ca 0.11 -0.71 -0.09 0.00 0.00 0.00 0.00 55.69 55.00 2akr s MET 87 Cb 0.15 -1.66 0.05 0.00 0.00 0.00 0.00 34.83 33.37 2akr s MET 87 CO 0.43 0.35 1.61 0.00 0.00 0.00 0.00 175.02 177.41 2akr h ALA 88 N 5.93 0.78 -3.07 3.03 0.00 -1.86 -3.43 119.26 120.64 2akr h ALA 88 Ca -0.35 -0.34 -0.62 0.00 0.00 0.00 0.00 54.91 53.59 2akr h ALA 88 Cb 1.16 -0.20 -0.12 0.00 0.00 0.00 0.00 17.79 18.63 2akr h ALA 88 CO 0.48 0.67 -0.66 -1.21 0.00 0.00 0.00 179.25 178.53 2akr s GLU 89 N -4.89 2.45 0.46 0.00 0.41 -1.26 -5.09 118.70 110.78 2akr s GLU 89 Ca -0.12 -1.00 -0.24 0.00 -0.41 0.00 0.00 54.97 53.20 2akr s GLU 89 Cb 0.13 -2.42 -0.08 0.00 -1.78 0.00 0.00 34.13 29.97 2akr s GLU 89 CO 0.86 0.49 1.23 -2.30 -0.49 0.00 0.00 175.26 175.05 2akr n PRO 90 N 0.15 1.73 -3.66 0.39 -0.02 -1.26 -4.84 135.00 127.49 2akr n PRO 90 Ca -0.10 0.62 -0.36 0.00 -2.02 0.00 0.00 63.50 61.64 2akr n PRO 90 Cb 0.54 -2.37 -0.09 0.00 -0.02 0.00 0.00 33.50 31.56 2akr n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 2akr s LYS 91 N -2.37 4.08 -0.18 -0.52 2.20 0.16 -4.91 119.74 118.21 2akr s LYS 91 Ca 0.65 -0.26 -0.01 0.00 -0.36 0.00 0.00 55.97 55.98 2akr s LYS 91 Cb -0.49 -3.53 -0.00 0.00 -1.51 0.00 0.00 37.83 32.30 2akr s LYS 91 CO 0.55 0.08 -0.11 0.99 -0.36 0.00 0.00 175.35 176.50 2akr s THR 92 N 1.00 2.93 -0.18 3.43 2.01 -1.26 -0.85 115.64 122.72 2akr s THR 92 Ca 0.08 -0.66 -0.02 0.00 0.31 0.00 0.00 61.69 61.40 2akr s THR 92 Cb -0.13 -2.28 -0.01 0.00 0.01 0.00 0.00 72.50 70.09 2akr s THR 92 CO 0.04 0.49 -0.10 0.68 -0.69 0.00 0.00 174.62 175.03 2akr s VAL 93 N 1.05 3.03 0.20 3.82 -7.23 -0.18 -4.97 120.40 116.13 2akr s VAL 93 Ca -0.00 -0.63 -0.30 0.00 -1.81 0.00 0.00 61.98 59.24 2akr s VAL 93 Cb -0.15 -2.33 -0.08 0.00 0.56 0.00 0.00 36.38 34.39 2akr s VAL 93 CO -0.02 0.48 0.95 -0.31 -0.31 0.00 0.00 175.10 175.89 2akr s TYR 94 N 1.02 3.93 0.25 2.82 1.51 -1.26 -0.87 117.35 124.74 2akr s TYR 94 Ca -0.01 1.88 -0.31 0.00 -1.01 0.00 0.00 57.07 57.62 2akr s TYR 94 Cb -0.15 -3.01 -0.12 0.00 -0.11 0.00 0.00 41.96 38.57 2akr s TYR 94 CO -0.02 0.35 1.58 1.87 -1.11 0.00 0.00 175.55 178.23 2akr n TRP 95 N 1.87 2.63 1.85 2.71 -0.00 0.53 -4.87 117.44 122.16 2akr n TRP 95 Ca -0.01 0.25 0.16 0.00 -0.00 0.00 0.00 57.50 57.90 2akr n TRP 95 Cb 0.48 -2.58 0.88 0.00 -0.00 0.00 0.00 31.31 30.08 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 2.69 0.12 0.00 5.87 5.75 -1.26 -4.80 116.55 124.91 2akr n ASP 96 Ca 0.12 -0.87 0.00 0.00 -0.01 0.00 0.00 54.79 54.03 2akr n ASP 96 Cb 0.34 -0.05 0.00 0.00 -1.03 0.00 0.00 41.12 40.38 2akr n ASP 96 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 2akr n ARG 97 N -0.97 -0.14 0.00 0.11 1.74 -1.26 -4.79 116.66 111.34 2akr n ARG 97 Ca 0.22 0.03 0.00 0.00 -0.77 0.00 0.00 57.85 57.33 2akr n ARG 97 Cb 0.16 -3.06 0.00 0.00 -1.02 0.00 0.00 32.46 28.53 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 -0.07 1.87 0.00 0.55 8.00 -1.26 -4.99 116.55 120.65 2akr n ASP 98 Ca 0.00 0.00 0.05 0.00 0.71 0.00 0.00 54.79 55.55 2akr n ASP 98 Cb 0.03 0.00 0.27 0.00 -0.02 0.00 0.00 41.12 41.41 2akr n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04