#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qao s TYR 2 N 0.00 1.97 0.31 2.03 1.51 -1.26 -4.36 117.35 117.54 2qao s TYR 2 Ca 0.00 -0.55 -0.19 0.00 -1.01 0.00 0.00 57.07 55.32 2qao s TYR 2 Cb 0.00 -0.98 0.05 0.00 -0.11 0.00 0.00 41.96 40.92 2qao s TYR 2 CO 0.00 0.44 0.81 0.00 -1.11 0.00 0.00 175.55 175.69 2qao s ALA 3 N -2.85 -1.08 -0.29 3.71 0.00 -1.10 -3.75 121.76 116.40 2qao s ALA 3 Ca 0.27 -0.48 -0.18 0.00 0.00 0.00 0.00 51.96 51.57 2qao s ALA 3 Cb -0.00 0.74 0.14 0.00 0.00 0.00 0.00 23.12 24.00 2qao s ALA 3 CO 0.11 -1.02 0.99 0.14 0.00 0.00 0.00 175.76 175.98 2qao s VAL 4 N -2.92 0.00 -0.23 0.00 -7.23 -1.06 -3.73 120.40 105.22 2qao s VAL 4 Ca 0.14 0.00 -0.28 0.00 -1.81 0.00 0.00 61.98 60.03 2qao s VAL 4 Cb -0.05 -1.00 0.15 0.00 0.56 0.00 0.00 36.38 36.04 2qao s VAL 4 CO 0.08 0.00 1.15 0.72 -0.31 0.00 0.00 175.10 176.74 2qao s PHE 5 N 1.06 -0.28 -0.57 2.82 -0.71 -1.24 -2.09 117.98 116.96 2qao s PHE 5 Ca -0.06 0.56 -0.26 0.00 -1.04 0.00 0.00 56.93 56.13 2qao s PHE 5 Cb -0.04 0.44 -0.04 0.00 -1.21 0.00 0.00 43.02 42.17 2qao s PHE 5 CO -0.13 -0.21 2.11 -1.14 -1.34 0.00 0.00 175.22 174.51 2qao s GLN 6 N -0.62 2.38 0.00 1.99 2.00 -1.26 -3.08 119.66 121.08 2qao s GLN 6 Ca 0.03 0.93 0.00 0.00 -2.00 0.00 0.00 55.36 54.32 2qao s GLN 6 Cb -0.02 -4.49 0.00 0.00 0.80 0.00 0.00 33.01 29.29 2qao s GLN 6 CO -0.05 -3.01 0.17 -1.13 -0.50 0.00 0.00 175.29 170.77 2qao n SER 7 N 14.25 0.00 -0.05 6.67 3.41 0.25 -4.85 113.62 133.30 2qao n SER 7 Ca 0.28 0.17 -0.06 0.00 -0.26 0.00 0.00 58.87 59.00 2qao n SER 7 Cb 0.53 0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 64.46 2qao n SER 7 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2qao n GLY 8 N 1.19 -0.40 0.00 5.00 0.00 -1.26 -4.75 105.19 104.97 2qao n GLY 8 Ca 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 46.02 45.79 2qao n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2qao n GLY 9 N 2.03 1.00 3.43 -0.02 0.00 -1.26 -4.96 105.19 105.41 2qao n GLY 9 Ca -0.10 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.71 2qao n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2qao s LYS 10 N 0.00 1.55 0.24 1.61 3.01 -1.26 -5.07 119.74 119.82 2qao s LYS 10 Ca 0.00 -1.74 0.00 0.00 -1.01 0.00 0.00 55.97 53.22 2qao s LYS 10 Cb 0.00 -1.35 0.05 0.00 -1.01 0.00 0.00 37.83 35.52 2qao s LYS 10 CO 0.00 0.16 0.34 1.04 0.51 0.00 0.00 175.35 177.39 2qao n GLN 11 N -0.56 0.41 -3.64 1.68 6.02 -1.25 0.88 117.38 120.91 2qao n GLN 11 Ca -0.06 -0.94 -0.07 0.00 -0.01 0.00 0.00 57.00 55.92 2qao n GLN 11 Cb 0.62 -0.22 -0.07 0.00 1.02 0.00 0.00 30.24 31.59 2qao n GLN 11 CO 0.00 0.00 0.00 -1.01 -1.01 0.00 0.00 177.06 175.04 2qao s HIS 12 N -0.84 -0.89 -1.16 1.08 3.76 -1.18 -4.74 115.29 111.33 2qao s HIS 12 Ca 0.22 1.84 -0.05 0.00 -0.15 0.00 0.00 55.06 56.93 2qao s HIS 12 Cb -0.01 0.51 0.25 0.00 1.11 0.00 0.00 32.58 34.43 2qao s HIS 12 CO 0.15 -0.44 1.79 -2.13 -0.85 0.00 0.00 174.74 173.26 2qao n ARG 13 N 3.85 4.48 -2.58 1.40 0.63 -1.24 -2.55 116.66 120.64 2qao n ARG 13 Ca -0.18 -4.15 -0.29 0.00 -0.92 0.00 0.00 57.85 52.30 2qao n ARG 13 Cb 0.58 -2.63 -0.01 0.00 0.45 0.00 0.00 32.46 30.85 2qao n ARG 13 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 2qao s VAL 14 N -2.05 4.82 0.45 5.15 0.11 -1.26 -4.71 120.40 122.91 2qao s VAL 14 Ca 0.38 0.51 0.03 0.00 -2.93 0.00 0.00 61.98 59.97 2qao s VAL 14 Cb 0.11 -3.81 -0.03 0.00 -1.53 0.00 0.00 36.38 31.12 2qao s VAL 14 CO 0.00 -0.77 0.06 -0.94 -3.33 0.00 0.00 175.10 170.12 2qao s SER 15 N -3.73 3.46 -0.24 3.54 1.04 -1.26 -2.73 113.70 113.78 2qao s SER 15 Ca 0.50 -1.62 -0.29 0.00 0.48 0.00 0.00 55.95 55.02 2qao s SER 15 Cb -0.10 0.40 -0.02 0.00 0.10 0.00 0.00 66.02 66.40 2qao s SER 15 CO 0.41 -0.84 1.51 -1.61 0.98 0.00 0.00 173.24 173.70 2qao s GLU 16 N -3.80 3.84 0.00 4.02 0.41 -1.26 -3.65 118.70 118.26 2qao s GLU 16 Ca 0.17 1.53 0.00 0.00 -0.41 0.00 0.00 54.97 56.27 2qao s GLU 16 Cb 0.03 -3.98 0.00 0.00 -1.78 0.00 0.00 34.13 28.40 2qao s GLU 16 CO 0.10 -1.23 0.00 0.41 -0.49 0.00 0.00 175.26 174.05 2qao n GLY 17 N 4.54 2.64 3.66 -1.39 0.00 -0.93 -5.03 105.19 108.68 2qao n GLY 17 Ca 0.17 -0.77 -0.55 0.00 0.00 0.00 0.00 46.02 44.87 2qao n GLY 17 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2qao n GLN 18 N 0.00 1.20 -3.35 1.61 10.64 -1.24 -4.66 117.38 121.58 2qao n GLN 18 Ca 0.00 0.44 -0.38 0.00 -1.83 0.00 0.00 57.00 55.22 2qao n GLN 18 Cb 0.00 -2.11 -0.06 0.00 -0.86 0.00 0.00 30.24 27.21 2qao n GLN 18 CO 0.00 0.00 0.00 -0.08 -1.83 0.00 0.00 177.06 175.15 2qao s THR 19 N 2.36 5.03 0.29 -0.39 -1.32 -1.24 -4.44 115.64 115.92 2qao s THR 19 Ca 0.93 1.01 0.07 0.00 -1.21 0.00 0.00 61.69 62.48 2qao s THR 19 Cb -1.01 -3.82 -0.06 0.00 -1.51 0.00 0.00 72.50 66.11 2qao s THR 19 CO 0.58 0.45 -0.07 -0.69 -2.21 0.00 0.00 174.62 172.68 2qao s VAL 20 N -0.27 1.72 -0.01 5.08 1.01 0.13 -4.95 120.40 123.11 2qao s VAL 20 Ca 0.27 -2.14 0.07 0.00 0.00 0.00 0.00 61.98 60.18 2qao s VAL 20 Cb -0.17 -2.46 -0.02 0.00 0.00 0.00 0.00 36.38 33.73 2qao s VAL 20 CO 0.14 -0.29 -0.23 0.00 0.00 0.00 0.00 175.10 174.71 2qao s ARG 21 N -3.71 1.85 0.29 2.72 1.70 -1.26 -0.29 118.95 120.24 2qao s ARG 21 Ca 0.30 -0.87 0.03 0.00 -0.47 0.00 0.00 55.73 54.72 2qao s ARG 21 Cb 0.03 -1.82 -0.01 0.00 -0.57 0.00 0.00 34.95 32.58 2qao s ARG 21 CO 0.12 0.49 0.09 1.28 -1.08 0.00 0.00 175.30 176.21 2qao n LEU 22 N 2.39 0.00 -4.66 -1.89 4.77 -0.72 -4.98 117.00 111.91 2qao n LEU 22 Ca -0.16 -2.19 -0.42 0.00 -0.03 0.00 0.00 56.01 53.21 2qao n LEU 22 Cb 0.52 0.69 -0.03 0.00 -2.33 0.00 0.00 43.42 42.27 2qao n LEU 22 CO 0.23 -0.34 1.26 -1.61 -1.33 0.00 0.00 177.39 175.60 2qao s GLU 23 N -3.10 4.21 0.00 3.23 0.41 -1.26 -2.69 118.70 119.50 2qao s GLU 23 Ca 0.13 2.00 0.00 0.00 -0.41 0.00 0.00 54.97 56.69 2qao s GLU 23 Cb 0.01 -3.88 0.00 0.00 -1.78 0.00 0.00 34.13 28.48 2qao s GLU 23 CO 0.09 -0.78 0.00 1.17 -0.49 0.00 0.00 175.26 175.26 2qao n LYS 24 N 6.80 0.00 -3.12 1.61 4.81 -1.26 -4.63 118.16 122.38 2qao n LYS 24 Ca 0.16 0.00 -0.39 0.00 -0.87 0.00 0.00 58.31 57.21 2qao n LYS 24 Cb 0.43 0.00 -0.05 0.00 0.02 0.00 0.00 35.03 35.43 2qao n LYS 24 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 2qao s LEU 25 N 0.00 4.35 -1.31 3.14 2.01 -1.26 -4.97 118.68 120.64 2qao s LEU 25 Ca 0.00 1.16 -0.18 0.00 0.01 0.00 0.00 54.13 55.12 2qao s LEU 25 Cb 0.00 -3.00 0.04 0.00 0.01 0.00 0.00 46.19 43.23 2qao s LEU 25 CO 0.00 -0.03 1.89 -0.67 1.01 0.00 0.00 176.35 178.55 2qao n ASP 26 N 3.39 4.37 -3.94 2.29 -0.08 -1.26 -4.88 116.55 116.45 2qao n ASP 26 Ca -0.04 -2.87 -0.10 0.00 -1.51 0.00 0.00 54.79 50.28 2qao n ASP 26 Cb 0.51 -1.70 -0.11 0.00 2.34 0.00 0.00 41.12 42.17 2qao n ASP 26 CO 0.00 0.00 0.00 -0.63 0.12 0.00 0.00 177.20 176.69 2qao s ILE 27 N 4.68 0.10 1.01 5.18 -1.09 -1.26 -5.15 121.20 124.67 2qao s ILE 27 Ca 0.54 -0.81 -0.17 0.00 -2.23 0.00 0.00 60.65 57.98 2qao s ILE 27 Cb 0.07 -0.32 -0.01 0.00 -1.58 0.00 0.00 42.46 40.61 2qao s ILE 27 CO 0.04 -0.45 -0.20 0.00 -1.23 0.00 0.00 174.94 173.11 2qao n ALA 28 N 1.58 -4.02 0.28 9.38 0.00 -1.26 -4.83 120.51 121.63 2qao n ALA 28 Ca -0.23 -0.89 0.12 0.00 0.00 0.00 0.00 53.44 52.44 2qao n ALA 28 Cb 0.55 -1.46 0.79 0.00 0.00 0.00 0.00 19.45 19.33 2qao n ALA 28 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 2qao h THR 29 N -1.50 0.70 -2.39 0.00 2.02 -1.99 -3.34 112.91 106.40 2qao h THR 29 Ca -0.46 -0.10 -0.59 0.00 0.77 0.00 0.00 66.41 66.03 2qao h THR 29 Cb 1.32 1.06 -0.38 0.00 -1.74 0.00 0.00 68.15 68.41 2qao h THR 29 CO 0.31 0.03 -0.96 -0.83 0.37 0.00 0.00 175.52 174.44 2qao s GLY 30 N -4.11 1.16 0.05 2.16 0.00 -1.26 -3.84 107.32 101.48 2qao s GLY 30 Ca -0.05 -2.39 -0.05 0.00 0.00 0.00 0.00 44.72 42.24 2qao s GLY 30 CO 0.60 2.12 0.08 1.85 0.00 0.00 0.00 173.10 177.74 2qao s GLU 31 N 0.17 0.62 -0.41 2.90 -6.30 -1.26 -4.96 118.70 109.46 2qao s GLU 31 Ca 0.31 -0.86 -0.18 0.00 -2.50 0.00 0.00 54.97 51.75 2qao s GLU 31 Cb 0.01 0.24 0.02 0.00 0.00 0.00 0.00 34.13 34.39 2qao s GLU 31 CO -0.17 -0.15 0.48 0.99 0.02 0.00 0.00 175.26 176.42 2qao s THR 32 N -2.96 5.04 -0.08 -1.70 2.01 -1.26 -1.89 115.64 114.80 2qao s THR 32 Ca -0.02 -0.19 -0.15 0.00 0.31 0.00 0.00 61.69 61.64 2qao s THR 32 Cb 0.01 -4.05 -0.05 0.00 0.01 0.00 0.00 72.50 68.42 2qao s THR 32 CO -0.06 -0.42 0.38 0.68 -0.69 0.00 0.00 174.62 174.51 2qao s VAL 33 N 2.28 5.17 -0.18 3.82 -7.23 0.51 -4.88 120.40 119.89 2qao s VAL 33 Ca 0.14 0.76 -0.08 0.00 -1.81 0.00 0.00 61.98 61.00 2qao s VAL 33 Cb -0.16 -3.70 -0.04 0.00 0.56 0.00 0.00 36.38 33.03 2qao s VAL 33 CO 0.14 0.46 0.08 -1.61 -0.31 0.00 0.00 175.10 173.87 2qao s GLU 34 N -0.22 3.95 -0.76 4.82 2.02 -1.26 -1.93 118.70 125.32 2qao s GLU 34 Ca 0.22 -0.29 0.03 0.00 0.02 0.00 0.00 54.97 54.94 2qao s GLU 34 Cb -0.15 -3.25 0.18 0.00 0.10 0.00 0.00 34.13 31.01 2qao s GLU 34 CO 0.10 0.34 0.57 -0.06 0.02 0.00 0.00 175.26 176.23 2qao s PHE 35 N 0.19 3.66 -0.38 1.61 0.08 0.26 -4.94 117.98 118.46 2qao s PHE 35 Ca 0.06 -3.23 -0.03 0.00 0.12 0.00 0.00 56.93 53.86 2qao s PHE 35 Cb -0.12 -2.90 0.11 0.00 -0.57 0.00 0.00 43.02 39.54 2qao s PHE 35 CO -0.00 -0.62 2.50 0.00 -0.10 0.00 0.00 175.22 177.00 2qao n ALA 36 N 2.16 5.91 -2.12 5.36 0.00 -1.26 -1.22 120.51 129.34 2qao n ALA 36 Ca 0.19 -2.43 0.05 0.00 0.00 0.00 0.00 53.44 51.25 2qao n ALA 36 Cb 0.36 -1.84 0.09 0.00 0.00 0.00 0.00 19.45 18.06 2qao n ALA 36 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 2qao n GLU 37 N 0.73 0.62 -2.10 0.00 4.71 -1.26 -4.86 120.64 118.48 2qao n GLU 37 Ca 0.41 -2.47 -0.37 0.00 -0.01 0.00 0.00 57.16 54.71 2qao n GLU 37 Cb 0.58 -0.65 0.01 0.00 -1.01 0.00 0.00 31.44 30.37 2qao n GLU 37 CO 0.00 0.00 0.00 0.54 0.09 0.00 0.00 177.13 177.76 2qao s VAL 38 N -1.27 2.77 -0.17 2.62 0.11 -1.25 -4.66 120.40 118.54 2qao s VAL 38 Ca 0.34 0.57 0.16 0.00 -2.93 0.00 0.00 61.98 60.12 2qao s VAL 38 Cb 0.37 -3.28 0.34 0.00 -1.53 0.00 0.00 36.38 32.28 2qao s VAL 38 CO -0.12 -0.02 1.23 0.00 -3.33 0.00 0.00 175.10 172.86 2qao n LEU 39 N -0.75 2.84 0.00 2.54 -0.00 -0.89 -1.24 117.00 119.50 2qao n LEU 39 Ca 0.09 -2.92 0.00 0.00 -0.00 0.00 0.00 56.01 53.18 2qao n LEU 39 Cb 0.47 -0.42 0.00 0.00 -0.00 0.00 0.00 43.42 43.47 2qao n LEU 39 CO 0.49 0.68 0.00 0.80 -0.00 0.00 0.00 177.39 179.36 2qao n MET 40 N -0.97 0.00 -4.23 1.47 0.00 -1.26 -3.17 117.12 108.96 2qao n MET 40 Ca 0.16 0.00 -0.20 0.00 0.00 0.00 0.00 57.70 57.66 2qao n MET 40 Cb 0.68 0.00 -0.12 0.00 0.00 0.00 0.00 33.22 33.78 2qao n MET 40 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 175.97 176.39 2qao s ILE 41 N -0.79 1.37 0.00 1.12 -1.09 -1.24 -3.45 121.20 117.13 2qao s ILE 41 Ca 0.00 -1.51 0.00 0.00 -2.23 0.00 0.00 60.65 56.91 2qao s ILE 41 Cb 0.00 -1.37 0.00 0.00 -1.58 0.00 0.00 42.46 39.51 2qao s ILE 41 CO 0.00 -0.24 0.00 0.00 -1.23 0.00 0.00 174.94 173.47 2qao n ALA 42 N 0.97 0.00 -0.03 9.38 0.00 -1.25 -1.85 120.51 127.74 2qao n ALA 42 Ca -0.19 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.25 2qao n ALA 42 Cb 0.55 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.00 2qao n ALA 42 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 2qao n ASN 43 N -0.32 -0.02 0.35 0.00 6.94 -1.26 -3.15 115.26 117.79 2qao n ASN 43 Ca 0.00 0.00 -0.14 0.00 -0.02 0.00 0.00 54.58 54.42 2qao n ASN 43 Cb 0.00 0.00 -0.06 0.00 -2.36 0.00 0.00 39.78 37.36 2qao n ASN 43 CO 0.00 0.00 0.00 1.23 -1.03 0.00 0.00 177.26 177.46 2qao h GLY 44 N 0.00 -0.93 -6.69 4.83 0.00 -2.07 -3.42 103.07 94.80 2qao h GLY 44 Ca 0.00 0.34 -0.65 0.00 0.00 0.00 0.00 47.33 47.03 2qao h GLY 44 CO 0.00 -0.34 -0.67 1.85 0.00 0.00 0.00 176.54 177.38 2qao s GLU 45 N -4.92 3.58 -0.49 4.80 -6.30 -1.24 -5.04 118.70 109.09 2qao s GLU 45 Ca -0.13 -0.53 -0.28 0.00 -2.50 0.00 0.00 54.97 51.53 2qao s GLU 45 Cb 0.01 -3.10 -0.09 0.00 0.00 0.00 0.00 34.13 30.96 2qao s GLU 45 CO 0.39 -0.05 2.40 -0.85 0.02 0.00 0.00 175.26 177.17 2qao n GLU 46 N 4.43 1.08 -1.48 4.30 0.28 -1.19 -4.78 120.64 123.29 2qao n GLU 46 Ca -0.17 0.11 -0.41 0.00 -0.16 0.00 0.00 57.16 56.53 2qao n GLU 46 Cb 0.52 -3.11 -0.02 0.00 1.43 0.00 0.00 31.44 30.25 2qao n GLU 46 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 177.13 177.25 2qao n VAL 47 N 7.84 3.03 -2.04 3.84 0.31 -0.77 -4.90 118.33 125.63 2qao n VAL 47 Ca 0.39 -2.49 -0.43 0.00 -0.01 0.00 0.00 64.34 61.80 2qao n VAL 47 Cb 0.44 -2.51 -0.03 0.00 -0.91 0.00 0.00 33.84 30.84 2qao n VAL 47 CO 0.00 0.00 0.00 -1.59 -1.32 0.00 0.00 176.83 173.92 2qao s LYS 48 N 3.61 3.51 -0.19 5.55 -2.85 -1.26 -3.62 119.74 124.50 2qao s LYS 48 Ca 0.52 1.51 -0.33 0.00 -1.00 0.00 0.00 55.97 56.66 2qao s LYS 48 Cb 0.14 -4.14 -0.10 0.00 -2.06 0.00 0.00 37.83 31.67 2qao s LYS 48 CO -0.03 -1.64 2.03 0.44 0.10 0.00 0.00 175.35 176.26 2qao n ILE 49 N 7.05 0.43 0.18 3.79 -6.64 -1.19 -4.84 119.36 118.15 2qao n ILE 49 Ca 0.21 -0.22 0.03 0.00 -1.77 0.00 0.00 62.75 61.01 2qao n ILE 49 Cb 0.46 -1.94 0.36 0.00 -1.44 0.00 0.00 39.64 37.08 2qao n ILE 49 CO 0.00 0.00 0.00 1.23 -1.77 0.00 0.00 176.55 176.01 2qao h GLY 50 N 11.20 0.00 -3.24 3.28 0.00 -1.91 -3.44 103.07 108.96 2qao h GLY 50 Ca -0.41 0.00 -0.46 0.00 0.00 0.00 0.00 47.33 46.45 2qao h GLY 50 CO 0.97 0.00 -0.76 -1.34 0.00 0.00 0.00 176.54 175.41 2qao s VAL 51 N -4.01 1.61 -0.25 4.60 -7.23 -1.26 -5.06 120.40 108.80 2qao s VAL 51 Ca -0.02 -1.91 -0.22 0.00 -1.81 0.00 0.00 61.98 58.02 2qao s VAL 51 Cb 0.13 -1.77 -0.10 0.00 0.56 0.00 0.00 36.38 35.21 2qao s VAL 51 CO 0.71 -0.42 0.98 -2.65 -0.31 0.00 0.00 175.10 173.41 2qao n PRO 52 N 0.23 0.00 -0.61 4.82 -0.02 -1.26 -4.48 135.00 133.68 2qao n PRO 52 Ca -0.13 0.00 0.08 0.00 -2.02 0.00 0.00 63.50 61.43 2qao n PRO 52 Cb 0.58 -0.74 -0.02 0.00 -0.02 0.00 0.00 33.50 33.29 2qao n PRO 52 CO 0.00 0.00 0.00 1.19 1.98 0.00 0.00 175.50 178.67 2qao n PHE 53 N 3.19 -2.61 -4.83 6.00 3.72 -1.26 -4.85 117.46 116.82 2qao n PHE 53 Ca 0.24 0.76 -0.30 0.00 -0.05 0.00 0.00 57.45 58.09 2qao n PHE 53 Cb -0.02 -1.28 -0.14 0.00 -0.94 0.00 0.00 39.48 37.09 2qao n PHE 53 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 2qao s VAL 54 N -1.02 2.27 0.06 -4.37 0.11 -0.37 -4.71 120.40 112.37 2qao s VAL 54 Ca 0.00 -1.37 -0.11 0.00 -2.93 0.00 0.00 61.98 57.57 2qao s VAL 54 Cb 0.00 -1.91 -0.02 0.00 -1.53 0.00 0.00 36.38 32.92 2qao s VAL 54 CO 0.00 0.35 1.16 -0.90 -3.33 0.00 0.00 175.10 172.38 2qao n ASP 55 N 1.68 -0.37 0.00 3.54 3.85 -1.26 -4.57 116.55 119.42 2qao n ASP 55 Ca -0.17 1.25 0.00 0.00 -0.71 0.00 0.00 54.79 55.16 2qao n ASP 55 Cb 0.52 -0.39 0.00 0.00 -1.35 0.00 0.00 41.12 39.90 2qao n ASP 55 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 2qao n GLY 56 N -1.09 0.99 2.54 6.12 0.00 -1.26 -4.99 105.19 107.50 2qao n GLY 56 Ca 0.01 -1.00 -0.03 0.00 0.00 0.00 0.00 46.02 45.00 2qao n GLY 56 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2qao n GLY 57 N 5.00 -4.77 2.84 -0.02 0.00 -1.22 -4.79 105.19 102.22 2qao n GLY 57 Ca 0.00 1.16 -0.29 0.00 0.00 0.00 0.00 46.02 46.89 2qao n GLY 57 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2qao s VAL 58 N -0.96 2.24 -0.09 1.61 0.11 -1.26 -4.04 120.40 118.00 2qao s VAL 58 Ca -0.16 -3.39 -0.29 0.00 -2.93 0.00 0.00 61.98 55.20 2qao s VAL 58 Cb 0.01 -2.52 -0.07 0.00 -1.53 0.00 0.00 36.38 32.26 2qao s VAL 58 CO 0.73 -0.92 2.09 -0.38 -3.33 0.00 0.00 175.10 173.29 2qao n ILE 59 N 2.84 0.56 -3.84 7.04 5.41 -0.35 -4.29 119.36 126.72 2qao n ILE 59 Ca 0.12 -0.29 -0.25 0.00 1.00 0.00 0.00 62.75 63.34 2qao n ILE 59 Cb 0.35 -2.40 -0.03 0.00 -0.71 0.00 0.00 39.64 36.85 2qao n ILE 59 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 176.55 176.01 2qao s LYS 60 N 5.37 3.46 -0.00 0.38 1.02 -1.26 0.90 119.74 129.61 2qao s LYS 60 Ca 0.95 -0.56 -0.29 0.00 0.02 0.00 0.00 55.97 56.10 2qao s LYS 60 Cb -0.41 -2.88 0.10 0.00 -0.52 0.00 0.00 37.83 34.12 2qao s LYS 60 CO 0.40 0.43 0.93 0.00 -0.92 0.00 0.00 175.35 176.18 2qao s ALA 61 N -1.90 -1.83 0.04 5.17 0.00 -0.81 0.60 121.76 123.04 2qao s ALA 61 Ca 0.36 0.95 0.04 0.00 0.00 0.00 0.00 51.96 53.31 2qao s ALA 61 Cb -0.10 0.40 -0.04 0.00 0.00 0.00 0.00 23.12 23.38 2qao s ALA 61 CO 0.30 -0.73 -0.05 -2.00 0.00 0.00 0.00 175.76 173.27 2qao s GLU 62 N -3.08 2.48 -0.64 0.00 2.56 -1.26 -0.36 118.70 118.40 2qao s GLU 62 Ca 0.06 -0.81 -0.27 0.00 0.00 0.00 0.00 54.97 53.95 2qao s GLU 62 Cb -0.01 -2.48 0.03 0.00 2.00 0.00 0.00 34.13 33.67 2qao s GLU 62 CO -0.07 0.57 1.19 0.14 -0.56 0.00 0.00 175.26 176.53 2qao s VAL 63 N -1.12 3.96 -1.42 3.70 -7.23 -0.79 -1.75 120.40 115.75 2qao s VAL 63 Ca 0.20 0.63 -0.09 0.00 -1.81 0.00 0.00 61.98 60.91 2qao s VAL 63 Cb -0.11 -4.77 0.06 0.00 0.56 0.00 0.00 36.38 32.11 2qao s VAL 63 CO 0.12 -1.50 2.40 0.52 -0.31 0.00 0.00 175.10 176.32 2qao n VAL 64 N 6.50 4.45 -1.07 1.32 0.31 0.35 -4.33 118.33 125.86 2qao n VAL 64 Ca 0.06 -3.61 0.00 0.00 -0.01 0.00 0.00 64.34 60.77 2qao n VAL 64 Cb 0.49 -2.39 0.00 0.00 -0.91 0.00 0.00 33.84 31.03 2qao n VAL 64 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2qao n ALA 65 N 3.54 -1.73 -1.28 3.52 0.00 -1.25 -4.33 120.51 118.97 2qao n ALA 65 Ca 0.60 0.31 0.00 0.00 0.00 0.00 0.00 53.44 54.35 2qao n ALA 65 Cb 0.29 -1.12 0.00 0.00 0.00 0.00 0.00 19.45 18.62 2qao n ALA 65 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 2qao n HIS 66 N -1.19 -0.20 0.00 0.00 8.25 -1.26 -2.32 115.22 118.51 2qao n HIS 66 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 2qao n HIS 66 Cb 0.06 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.17 2qao n HIS 66 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2qao n GLY 67 N 5.00 1.72 2.98 -1.41 0.00 0.27 -4.83 105.19 108.91 2qao n GLY 67 Ca 0.00 -1.14 -0.31 0.00 0.00 0.00 0.00 46.02 44.57 2qao n GLY 67 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2qao s ARG 68 N -2.00 1.78 1.14 1.61 0.52 -1.26 -0.87 118.95 119.87 2qao s ARG 68 Ca 0.00 -1.19 -0.18 0.00 -0.52 0.00 0.00 55.73 53.84 2qao s ARG 68 Cb 0.00 -2.72 0.15 0.00 0.52 0.00 0.00 34.95 32.90 2qao s ARG 68 CO 0.00 -0.63 0.18 0.41 0.02 0.00 0.00 175.30 175.28 2qao n GLY 69 N 4.56 -2.57 3.22 -3.53 0.00 -1.15 -4.95 105.19 100.78 2qao n GLY 69 Ca -0.11 -0.89 -0.30 0.00 0.00 0.00 0.00 46.02 44.72 2qao n GLY 69 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2qao n GLU 70 N -2.52 -1.78 -3.17 1.61 -0.00 -1.26 -4.63 120.64 108.89 2qao n GLU 70 Ca 0.02 -0.51 -0.29 0.00 -0.00 0.00 0.00 57.16 56.39 2qao n GLU 70 Cb 0.57 -1.64 -0.03 0.00 -0.00 0.00 0.00 31.44 30.34 2qao n GLU 70 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.13 177.34 2qao s LYS 71 N -3.44 3.66 -0.22 3.44 2.47 -1.26 -4.28 119.74 120.11 2qao s LYS 71 Ca 0.53 0.13 -0.04 0.00 -1.56 0.00 0.00 55.97 55.03 2qao s LYS 71 Cb -0.10 -2.56 0.10 0.00 -1.46 0.00 0.00 37.83 33.81 2qao s LYS 71 CO 0.61 0.12 0.20 0.14 0.16 0.00 0.00 175.35 176.58 2qao s VAL 72 N -2.21 -0.27 0.27 4.02 -7.23 0.95 -4.97 120.40 110.96 2qao s VAL 72 Ca 0.46 -0.25 -0.29 0.00 -1.81 0.00 0.00 61.98 60.09 2qao s VAL 72 Cb -0.10 -0.74 -0.10 0.00 0.56 0.00 0.00 36.38 36.00 2qao s VAL 72 CO 0.31 -0.31 1.28 -0.54 -0.31 0.00 0.00 175.10 175.53 2qao s LYS 73 N 2.28 4.41 -0.32 4.82 1.02 -1.26 -1.90 119.74 128.78 2qao s LYS 73 Ca 0.07 2.09 0.02 0.00 0.02 0.00 0.00 55.97 58.17 2qao s LYS 73 Cb -0.16 -3.14 0.09 0.00 -0.52 0.00 0.00 37.83 34.10 2qao s LYS 73 CO -0.17 -0.16 0.02 0.42 -0.92 0.00 0.00 175.35 174.54 2qao s ILE 74 N -0.60 2.46 0.03 2.17 1.01 0.57 -4.95 121.20 121.89 2qao s ILE 74 Ca 0.52 -2.03 -0.15 0.00 0.00 0.00 0.00 60.65 58.98 2qao s ILE 74 Cb -0.37 -2.66 -0.06 0.00 0.01 0.00 0.00 42.46 39.37 2qao s ILE 74 CO 0.45 -0.42 0.45 -0.69 0.00 0.00 0.00 174.94 174.73 2qao s VAL 75 N 1.02 4.97 -0.45 2.92 1.01 -1.26 -0.50 120.40 128.11 2qao s VAL 75 Ca 0.04 0.87 0.02 0.00 0.00 0.00 0.00 61.98 62.91 2qao s VAL 75 Cb -0.20 -3.74 0.14 0.00 0.00 0.00 0.00 36.38 32.58 2qao s VAL 75 CO -0.06 0.52 0.26 -0.54 0.00 0.00 0.00 175.10 175.28 2qao s LYS 76 N -1.24 1.25 -0.20 2.72 -0.14 0.28 -4.96 119.74 117.46 2qao s LYS 76 Ca 0.27 -2.04 -0.04 0.00 -1.36 0.00 0.00 55.97 52.80 2qao s LYS 76 Cb -0.17 -2.21 -0.02 0.00 -1.68 0.00 0.00 37.83 33.75 2qao s LYS 76 CO 0.15 -1.20 -0.03 0.12 -0.76 0.00 0.00 175.35 173.63 2qao s PHE 77 N 0.27 2.98 -0.60 3.18 2.19 -1.26 0.39 117.98 125.14 2qao s PHE 77 Ca 0.20 -0.64 0.01 0.00 0.33 0.00 0.00 56.93 56.83 2qao s PHE 77 Cb -0.20 -2.05 0.15 0.00 -1.31 0.00 0.00 43.02 39.61 2qao s PHE 77 CO -0.03 -0.33 0.38 0.50 1.83 0.00 0.00 175.22 177.57 2qao s ARG 78 N 1.04 2.33 0.83 10.12 3.52 -1.15 -5.02 118.95 130.62 2qao s ARG 78 Ca 0.01 -2.70 -0.16 0.00 -0.13 0.00 0.00 55.73 52.75 2qao s ARG 78 Cb -0.15 -3.53 -0.10 0.00 -1.56 0.00 0.00 34.95 29.62 2qao s ARG 78 CO 0.01 -1.16 -0.22 2.89 -0.81 0.00 0.00 175.30 176.00 2qao n ARG 79 N 3.10 0.02 0.00 5.12 -4.01 -1.26 -2.68 116.66 116.94 2qao n ARG 79 Ca 0.08 0.02 0.00 0.00 -1.04 0.00 0.00 57.85 56.91 2qao n ARG 79 Cb 0.35 -1.28 0.00 0.00 -3.04 0.00 0.00 32.46 28.49 2qao n ARG 79 CO 0.00 0.00 0.00 -2.13 -3.04 0.00 0.00 177.63 172.46 2qao n ARG 80 N 1.05 0.00 0.00 2.89 0.63 -1.26 -4.81 116.66 115.16 2qao n ARG 80 Ca 0.04 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.97 2qao n ARG 80 Cb 0.52 -0.13 0.00 0.00 0.45 0.00 0.00 32.46 33.30 2qao n ARG 80 CO 0.00 0.00 0.00 1.63 -2.51 0.00 0.00 177.63 176.75 2qao n LYS 81 N 0.00 0.53 -0.02 -0.14 4.76 -1.09 -5.01 118.16 117.18 2qao n LYS 81 Ca 0.00 0.00 0.02 0.00 -2.87 0.00 0.00 58.31 55.46 2qao n LYS 81 Cb 0.00 0.00 -0.09 0.00 -1.84 0.00 0.00 35.03 33.10 2qao n LYS 81 CO 0.00 0.00 0.00 1.58 -1.37 0.00 0.00 177.40 177.61 2qao n HIS 82 N -0.93 0.00 -1.59 2.13 -0.00 -1.26 -4.99 115.22 108.58 2qao n HIS 82 Ca 0.00 0.00 -0.46 0.00 0.46 0.00 0.00 57.72 57.72 2qao n HIS 82 Cb 0.00 -0.37 -0.02 0.00 -0.12 0.00 0.00 29.99 29.48 2qao n HIS 82 CO 0.00 0.00 0.00 0.98 0.46 0.00 0.00 176.34 177.78 2qao n TYR 83 N -2.09 1.29 -3.64 1.57 -0.00 -1.26 -4.97 117.16 108.06 2qao n TYR 83 Ca -0.08 0.69 -0.06 0.00 -0.00 0.00 0.00 57.90 58.45 2qao n TYR 83 Cb 0.51 -2.26 -0.07 0.00 -0.00 0.00 0.00 39.34 37.52 2qao n TYR 83 CO 0.00 0.00 0.00 0.50 -0.00 0.00 0.00 176.86 177.36 2qao s ARG 84 N -1.20 0.46 0.06 2.98 3.00 -1.25 -2.92 118.95 120.08 2qao s ARG 84 Ca 0.63 0.66 -0.20 0.00 -1.00 0.00 0.00 55.73 55.81 2qao s ARG 84 Cb -0.74 0.16 0.05 0.00 0.00 0.00 0.00 34.95 34.42 2qao s ARG 84 CO 0.57 -0.07 0.48 0.15 0.00 0.00 0.00 175.30 176.43 2qao s LYS 85 N 0.81 1.02 -0.06 5.12 1.02 0.16 -4.97 119.74 122.85 2qao s LYS 85 Ca -0.03 -0.35 -0.05 0.00 0.02 0.00 0.00 55.97 55.56 2qao s LYS 85 Cb -0.04 0.46 0.02 0.00 -0.52 0.00 0.00 37.83 37.75 2qao s LYS 85 CO -0.11 -0.37 0.15 -0.65 -0.92 0.00 0.00 175.35 173.45 2qao s GLN 86 N -2.72 0.16 -0.02 1.68 -0.21 -1.25 0.10 119.66 117.39 2qao s GLN 86 Ca -0.04 0.25 -0.11 0.00 0.02 0.00 0.00 55.36 55.49 2qao s GLN 86 Cb -0.00 0.02 0.01 0.00 1.00 0.00 0.00 33.01 34.04 2qao s GLN 86 CO -0.04 -0.06 0.23 -1.14 -2.12 0.00 0.00 175.29 172.16 2qao s GLN 87 N 0.36 0.54 0.01 2.91 0.74 0.34 -4.95 119.66 119.61 2qao s GLN 87 Ca -0.02 -0.21 0.06 0.00 0.05 0.00 0.00 55.36 55.24 2qao s GLN 87 Cb -0.04 0.24 -0.03 0.00 1.10 0.00 0.00 33.01 34.28 2qao s GLN 87 CO -0.01 -0.14 -0.16 0.20 -0.55 0.00 0.00 175.29 174.63 2qao s GLY 88 N -1.16 1.58 0.10 2.59 0.00 -1.26 0.21 107.32 109.38 2qao s GLY 88 Ca -0.12 -1.11 0.05 0.00 0.00 0.00 0.00 44.72 43.53 2qao s GLY 88 CO 0.03 -0.97 -0.12 -1.58 0.00 0.00 0.00 173.10 170.46 2qao s HIS 89 N -0.87 1.18 0.00 1.90 2.46 -0.80 -4.96 115.29 114.19 2qao s HIS 89 Ca 0.14 -0.60 0.00 0.00 0.47 0.00 0.00 55.06 55.07 2qao s HIS 89 Cb -0.11 -0.64 0.00 0.00 -0.13 0.00 0.00 32.58 31.71 2qao s HIS 89 CO 0.04 0.05 0.00 0.54 -2.47 0.00 0.00 174.74 172.90 2qao n ARG 90 N 0.66 3.25 -0.98 2.88 1.74 -1.26 -0.04 116.66 122.91 2qao n ARG 90 Ca -0.17 0.00 0.12 0.00 -0.77 0.00 0.00 57.85 57.04 2qao n ARG 90 Cb 0.57 -0.57 -0.05 0.00 -1.02 0.00 0.00 32.46 31.38 2qao n ARG 90 CO 0.00 0.00 0.00 0.94 -1.52 0.00 0.00 177.63 177.05 2qao n GLN 91 N -0.42 -2.19 -4.47 5.56 -0.06 -1.26 -2.94 117.38 111.59 2qao n GLN 91 Ca 0.00 1.71 -0.26 0.00 -2.00 0.00 0.00 57.00 56.46 2qao n GLN 91 Cb 0.03 -2.59 -0.10 0.00 -4.06 0.00 0.00 30.24 23.52 2qao n GLN 91 CO 0.00 0.00 0.00 -1.58 -0.20 0.00 0.00 177.06 175.28 2qao s TRP 92 N -3.30 2.46 -0.22 3.69 0.52 -1.26 -3.12 118.94 117.72 2qao s TRP 92 Ca 0.00 -0.48 -0.28 0.00 0.02 0.00 0.00 56.10 55.36 2qao s TRP 92 Cb 0.00 -1.43 0.13 0.00 -1.15 0.00 0.00 33.47 31.02 2qao s TRP 92 CO 0.00 0.54 1.06 -0.59 0.02 0.00 0.00 176.95 177.98 2qao s PHE 93 N -2.58 -0.36 0.04 -1.98 -0.12 -0.05 -4.48 117.98 108.45 2qao s PHE 93 Ca 0.33 0.73 0.06 0.00 -0.05 0.00 0.00 56.93 58.01 2qao s PHE 93 Cb 0.02 0.43 -0.02 0.00 -0.63 0.00 0.00 43.02 42.81 2qao s PHE 93 CO 0.18 -0.27 -0.18 0.95 -0.05 0.00 0.00 175.22 175.85 2qao s THR 94 N -0.60 1.45 0.02 -4.49 -4.23 -1.09 -0.57 115.64 106.12 2qao s THR 94 Ca 0.01 -1.09 0.01 0.00 -1.18 0.00 0.00 61.69 59.45 2qao s THR 94 Cb -0.02 -1.27 -0.04 0.00 1.34 0.00 0.00 72.50 72.51 2qao s THR 94 CO -0.03 0.15 0.04 -1.81 -0.54 0.00 0.00 174.62 172.44 2qao s ASP 95 N -1.09 5.39 -0.02 3.99 1.01 -0.98 -1.75 116.67 123.22 2qao s ASP 95 Ca 0.05 0.03 0.02 0.00 0.71 0.00 0.00 52.55 53.36 2qao s ASP 95 Cb -0.08 -1.46 0.00 0.00 1.01 0.00 0.00 42.92 42.40 2qao s ASP 95 CO 0.01 0.25 -0.06 0.68 0.21 0.00 0.00 175.17 176.26 2qao s VAL 96 N -1.20 0.55 -0.04 -1.27 -7.23 0.60 0.13 120.40 111.93 2qao s VAL 96 Ca 0.23 -0.24 0.13 0.00 -1.81 0.00 0.00 61.98 60.29 2qao s VAL 96 Cb -0.12 -0.50 -0.17 0.00 0.56 0.00 0.00 36.38 36.15 2qao s VAL 96 CO 0.15 0.18 0.92 0.50 -0.31 0.00 0.00 175.10 176.53 2qao h LYS 97 N 6.36 0.00 -4.00 4.82 3.64 -1.60 0.36 116.57 126.15 2qao h LYS 97 Ca -0.32 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.06 2qao h LYS 97 Cb 1.17 0.00 -0.06 0.00 -0.41 0.00 0.00 32.23 32.93 2qao h LYS 97 CO 0.49 0.54 -0.85 -0.89 -2.27 0.00 0.00 179.45 176.48 2qao n ILE 98 N -3.08 -8.73 -2.08 2.00 -0.00 -1.26 -3.60 119.36 102.60 2qao n ILE 98 Ca -0.09 1.67 0.05 0.00 -0.00 0.00 0.00 62.75 64.38 2qao n ILE 98 Cb 0.94 -5.16 0.09 0.00 -0.00 0.00 0.00 39.64 35.50 2qao n ILE 98 CO 0.00 0.00 0.00 0.35 -0.00 0.00 0.00 176.55 176.90 2qao n THR 99 N 1.00 0.83 0.00 1.39 -2.24 0.16 -2.19 114.28 113.22 2qao n THR 99 Ca -0.19 -1.71 0.00 0.00 -2.27 0.00 0.00 64.05 59.88 2qao n THR 99 Cb 0.30 0.48 0.00 0.00 -2.10 0.00 0.00 70.33 69.00 2qao n THR 99 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2qao n GLY 100 N -0.19 0.24 2.94 3.38 0.00 0.20 -4.66 105.19 107.10 2qao n GLY 100 Ca 0.10 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.04 2qao n GLY 100 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 2qao n ILE 101 N 0.00 -9.23 -4.77 -0.61 2.08 -1.26 -4.68 119.36 100.88 2qao n ILE 101 Ca 0.00 1.09 -0.26 0.00 0.56 0.00 0.00 62.75 64.13 2qao n ILE 101 Cb 0.00 -6.07 -0.15 0.00 -0.75 0.00 0.00 39.64 32.68 2qao n ILE 101 CO 0.00 0.00 0.00 -0.94 0.56 0.00 0.00 176.55 176.17 2qao s SER 102 N -1.87 2.49 0.00 4.38 1.04 -1.26 -5.01 113.70 113.47 2qao s SER 102 Ca 0.14 -0.48 0.18 0.00 0.48 0.00 0.00 55.95 56.28 2qao s SER 102 Cb -0.03 -0.23 1.10 0.00 0.10 0.00 0.00 66.02 66.96 2qao s SER 102 CO 0.69 0.19 1.49 0.00 0.98 0.00 0.00 173.24 176.59