#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qba s TYR 2 N 0.00 1.65 0.12 2.03 1.51 -1.26 -4.32 117.35 117.08 2qba s TYR 2 Ca 0.00 -0.56 -0.26 0.00 -1.01 0.00 0.00 57.07 55.24 2qba s TYR 2 Cb 0.00 -0.80 0.08 0.00 -0.11 0.00 0.00 41.96 41.13 2qba s TYR 2 CO 0.00 0.30 1.04 0.00 -1.11 0.00 0.00 175.55 175.77 2qba s ALA 3 N -2.62 -1.79 -0.18 3.71 0.00 -1.09 -4.20 121.76 115.59 2qba s ALA 3 Ca 0.18 0.24 -0.29 0.00 0.00 0.00 0.00 51.96 52.09 2qba s ALA 3 Cb -0.02 0.58 0.11 0.00 0.00 0.00 0.00 23.12 23.79 2qba s ALA 3 CO 0.06 -1.05 0.92 0.14 0.00 0.00 0.00 175.76 175.83 2qba s VAL 4 N -3.06 0.00 0.00 0.00 -7.23 -1.14 -3.79 120.40 105.18 2qba s VAL 4 Ca 0.13 0.00 0.00 0.00 -1.81 0.00 0.00 61.98 60.30 2qba s VAL 4 Cb 0.00 -1.00 0.00 0.00 0.56 0.00 0.00 36.38 35.94 2qba s VAL 4 CO 0.01 0.00 0.00 2.22 -0.31 0.00 0.00 175.10 177.02 2qba n PHE 5 N 1.27 0.00 -2.81 2.82 -1.74 -1.23 -2.69 117.46 113.08 2qba n PHE 5 Ca -0.13 0.00 -0.43 0.00 -0.56 0.00 0.00 57.45 56.33 2qba n PHE 5 Cb 0.57 0.00 -0.03 0.00 1.52 0.00 0.00 39.48 41.54 2qba n PHE 5 CO 0.00 0.00 0.00 -1.14 -0.56 0.00 0.00 176.76 175.06 2qba s GLN 6 N -2.00 3.38 0.00 3.97 2.00 -1.26 -2.89 119.66 122.85 2qba s GLN 6 Ca 0.00 -1.18 0.00 0.00 -2.00 0.00 0.00 55.36 52.18 2qba s GLN 6 Cb 0.00 -4.67 0.00 0.00 0.80 0.00 0.00 33.01 29.14 2qba s GLN 6 CO 0.00 -1.89 0.00 -1.13 -0.50 0.00 0.00 175.29 171.77 2qba n SER 7 N 7.61 0.00 -0.08 6.67 3.41 0.22 -4.80 113.62 126.65 2qba n SER 7 Ca 0.13 0.00 -0.06 0.00 -0.26 0.00 0.00 58.87 58.68 2qba n SER 7 Cb 0.48 0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 64.41 2qba n SER 7 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2qba n GLY 8 N 0.42 -0.87 0.00 5.00 0.00 -1.26 -4.82 105.19 103.67 2qba n GLY 8 Ca 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 46.02 45.83 2qba n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2qba n GLY 9 N 1.58 0.97 3.70 -0.02 0.00 -1.26 -4.87 105.19 105.30 2qba n GLY 9 Ca -0.10 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.61 2qba n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2qba s LYS 10 N 0.00 2.10 0.35 1.61 3.01 -1.26 -5.08 119.74 120.47 2qba s LYS 10 Ca 0.00 -2.28 0.07 0.00 -1.01 0.00 0.00 55.97 52.74 2qba s LYS 10 Cb 0.00 -1.57 -0.01 0.00 -1.01 0.00 0.00 37.83 35.24 2qba s LYS 10 CO 0.00 -0.24 0.49 -0.65 0.51 0.00 0.00 175.35 175.46 2qba s GLN 11 N -3.81 3.08 -0.17 1.68 -0.21 -1.25 -0.61 119.66 118.36 2qba s GLN 11 Ca 0.17 -1.02 -0.13 0.00 0.02 0.00 0.00 55.36 54.40 2qba s GLN 11 Cb 0.05 -2.80 0.05 0.00 1.00 0.00 0.00 33.01 31.31 2qba s GLN 11 CO 0.09 0.01 0.44 -1.01 -2.12 0.00 0.00 175.29 172.69 2qba s HIS 12 N -2.21 -0.55 -0.94 0.91 3.76 -1.14 -4.86 115.29 110.26 2qba s HIS 12 Ca 0.46 1.26 -0.01 0.00 -0.15 0.00 0.00 55.06 56.62 2qba s HIS 12 Cb -0.10 0.22 0.28 0.00 1.11 0.00 0.00 32.58 34.10 2qba s HIS 12 CO 0.32 -0.29 1.21 -2.13 -0.85 0.00 0.00 174.74 173.00 2qba n ARG 13 N 3.43 3.75 -2.68 1.40 0.63 -1.25 -2.87 116.66 119.07 2qba n ARG 13 Ca -0.17 -4.58 -0.29 0.00 -0.92 0.00 0.00 57.85 51.88 2qba n ARG 13 Cb 0.56 -2.43 -0.02 0.00 0.45 0.00 0.00 32.46 31.02 2qba n ARG 13 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 2qba s VAL 14 N -2.54 4.83 0.42 5.15 0.11 -1.25 -4.71 120.40 122.40 2qba s VAL 14 Ca 0.33 0.48 0.06 0.00 -2.93 0.00 0.00 61.98 59.92 2qba s VAL 14 Cb 0.06 -3.80 -0.07 0.00 -1.53 0.00 0.00 36.38 31.05 2qba s VAL 14 CO 0.05 -0.71 0.01 -0.94 -3.33 0.00 0.00 175.10 170.19 2qba s SER 15 N -3.62 3.80 -0.35 3.54 1.04 -1.26 -2.68 113.70 114.17 2qba s SER 15 Ca 0.50 -1.43 -0.28 0.00 0.48 0.00 0.00 55.95 55.22 2qba s SER 15 Cb -0.10 -0.19 -0.03 0.00 0.10 0.00 0.00 66.02 65.80 2qba s SER 15 CO 0.39 -0.55 2.00 -1.61 0.98 0.00 0.00 173.24 174.45 2qba s GLU 16 N -3.75 3.03 0.00 4.02 0.41 -1.26 -3.49 118.70 117.66 2qba s GLU 16 Ca 0.29 1.50 0.00 0.00 -0.41 0.00 0.00 54.97 56.35 2qba s GLU 16 Cb 0.08 -4.32 0.00 0.00 -1.78 0.00 0.00 34.13 28.11 2qba s GLU 16 CO 0.15 -2.21 0.00 0.41 -0.49 0.00 0.00 175.26 173.11 2qba n GLY 17 N 5.63 2.26 3.58 -1.39 0.00 -0.69 -4.89 105.19 109.69 2qba n GLY 17 Ca 0.26 -0.79 -0.60 0.00 0.00 0.00 0.00 46.02 44.89 2qba n GLY 17 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2qba n GLN 18 N 0.00 0.24 -3.50 1.61 10.64 -1.23 -4.55 117.38 120.59 2qba n GLN 18 Ca 0.00 0.09 -0.36 0.00 -1.83 0.00 0.00 57.00 54.90 2qba n GLN 18 Cb 0.00 -1.62 -0.06 0.00 -0.86 0.00 0.00 30.24 27.70 2qba n GLN 18 CO 0.00 0.00 0.00 0.95 -1.83 0.00 0.00 177.06 176.18 2qba s THR 19 N 0.97 5.02 0.13 -0.39 -4.23 -1.24 -4.47 115.64 111.43 2qba s THR 19 Ca 0.94 0.67 0.04 0.00 -1.18 0.00 0.00 61.69 62.16 2qba s THR 19 Cb -1.26 -3.69 -0.04 0.00 1.34 0.00 0.00 72.50 68.84 2qba s THR 19 CO 0.62 0.38 -0.10 0.68 -0.54 0.00 0.00 174.62 175.67 2qba s VAL 20 N -1.30 1.05 -0.04 2.29 -7.23 -0.69 -4.98 120.40 109.50 2qba s VAL 20 Ca 0.31 -1.98 0.05 0.00 -1.81 0.00 0.00 61.98 58.55 2qba s VAL 20 Cb -0.15 -1.75 -0.02 0.00 0.56 0.00 0.00 36.38 35.02 2qba s VAL 20 CO 0.17 -0.74 -0.17 0.00 -0.31 0.00 0.00 175.10 174.05 2qba s ARG 21 N -3.62 2.40 0.36 4.82 1.70 -1.26 -1.88 118.95 121.48 2qba s ARG 21 Ca 0.14 -0.76 0.06 0.00 -0.47 0.00 0.00 55.73 54.70 2qba s ARG 21 Cb 0.02 -2.30 -0.02 0.00 -0.57 0.00 0.00 34.95 32.08 2qba s ARG 21 CO -0.01 0.61 0.22 1.47 -1.08 0.00 0.00 175.30 176.51 2qba n LEU 22 N 2.30 0.00 -4.68 -1.89 -0.00 -0.91 -5.00 117.00 106.82 2qba n LEU 22 Ca -0.17 -3.13 -0.42 0.00 -0.00 0.00 0.00 56.01 52.29 2qba n LEU 22 Cb 0.52 1.39 -0.03 0.00 -0.00 0.00 0.00 43.42 45.30 2qba n LEU 22 CO 0.25 -0.50 1.34 -1.61 -0.00 0.00 0.00 177.39 176.86 2qba s GLU 23 N -3.44 4.20 -0.01 1.47 0.41 -1.26 -2.39 118.70 117.68 2qba s GLU 23 Ca 0.31 2.30 -0.03 0.00 -0.41 0.00 0.00 54.97 57.14 2qba s GLU 23 Cb 0.02 -3.69 -0.01 0.00 -1.78 0.00 0.00 34.13 28.66 2qba s GLU 23 CO 0.22 -0.75 0.08 1.17 -0.49 0.00 0.00 175.26 175.49 2qba n LYS 24 N 5.94 0.00 -4.75 1.61 4.81 -1.26 -4.48 118.16 120.03 2qba n LYS 24 Ca 0.16 0.00 -0.32 0.00 -0.87 0.00 0.00 58.31 57.28 2qba n LYS 24 Cb 0.41 -0.10 -0.13 0.00 0.02 0.00 0.00 35.03 35.24 2qba n LYS 24 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 2qba s LEU 25 N 0.08 2.72 -0.96 3.14 2.01 -1.26 -4.97 118.68 119.43 2qba s LEU 25 Ca 0.06 -0.30 -0.07 0.00 0.01 0.00 0.00 54.13 53.84 2qba s LEU 25 Cb -0.09 -1.57 -0.10 0.00 0.01 0.00 0.00 46.19 44.44 2qba s LEU 25 CO 0.04 0.30 2.61 0.47 1.01 0.00 0.00 176.35 180.78 2qba n ASP 26 N 1.87 6.13 -4.48 2.29 8.00 -1.26 -4.85 116.55 124.26 2qba n ASP 26 Ca -0.16 -2.40 -0.28 0.00 0.71 0.00 0.00 54.79 52.66 2qba n ASP 26 Cb 0.52 -1.26 -0.11 0.00 -0.02 0.00 0.00 41.12 40.25 2qba n ASP 26 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 2qba s ILE 27 N 2.50 2.73 0.97 0.53 -1.09 -1.26 -5.12 121.20 120.46 2qba s ILE 27 Ca 0.53 -1.68 -0.13 0.00 -2.23 0.00 0.00 60.65 57.15 2qba s ILE 27 Cb 0.16 -2.28 0.07 0.00 -1.58 0.00 0.00 42.46 38.83 2qba s ILE 27 CO -0.04 0.01 0.52 0.00 -1.23 0.00 0.00 174.94 174.20 2qba n ALA 28 N 0.55 -2.45 0.11 9.38 0.00 -1.26 -4.84 120.51 122.00 2qba n ALA 28 Ca -0.14 -0.68 0.16 0.00 0.00 0.00 0.00 53.44 52.78 2qba n ALA 28 Cb 0.54 -1.85 0.71 0.00 0.00 0.00 0.00 19.45 18.85 2qba n ALA 28 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 2qba h THR 29 N -1.71 0.74 -2.15 0.00 2.02 -1.98 -3.35 112.91 106.48 2qba h THR 29 Ca -0.45 0.00 -0.44 0.00 0.77 0.00 0.00 66.41 66.29 2qba h THR 29 Cb 1.29 0.83 -0.34 0.00 -1.74 0.00 0.00 68.15 68.19 2qba h THR 29 CO 0.36 0.00 -0.74 -0.83 0.37 0.00 0.00 175.52 174.68 2qba s GLY 30 N -4.03 0.27 0.31 2.16 0.00 -1.26 -3.26 107.32 101.52 2qba s GLY 30 Ca -0.05 -1.30 -0.10 0.00 0.00 0.00 0.00 44.72 43.28 2qba s GLY 30 CO 0.67 2.53 0.54 -0.54 0.00 0.00 0.00 173.10 176.30 2qba s GLU 31 N 1.28 1.82 -0.10 2.90 2.02 -1.26 -4.94 118.70 120.42 2qba s GLU 31 Ca 0.18 -1.47 -0.02 0.00 0.02 0.00 0.00 54.97 53.67 2qba s GLU 31 Cb -0.18 0.49 -0.03 0.00 0.10 0.00 0.00 34.13 34.52 2qba s GLU 31 CO -0.01 -0.78 0.00 0.99 0.02 0.00 0.00 175.26 175.48 2qba s THR 32 N -3.33 4.29 0.08 3.63 2.01 -1.26 -0.52 115.64 120.54 2qba s THR 32 Ca 0.24 -0.25 0.06 0.00 0.31 0.00 0.00 61.69 62.05 2qba s THR 32 Cb -0.02 -2.82 -0.03 0.00 0.01 0.00 0.00 72.50 69.64 2qba s THR 32 CO 0.14 0.58 -0.17 0.68 -0.69 0.00 0.00 174.62 175.16 2qba s VAL 33 N -0.64 1.34 -0.09 3.82 -7.23 0.21 -4.92 120.40 112.89 2qba s VAL 33 Ca 0.10 -1.38 0.04 0.00 -1.81 0.00 0.00 61.98 58.92 2qba s VAL 33 Cb -0.12 -1.26 -0.01 0.00 0.56 0.00 0.00 36.38 35.56 2qba s VAL 33 CO 0.02 -0.15 -0.20 -1.61 -0.31 0.00 0.00 175.10 172.85 2qba s GLU 34 N -1.78 2.91 -0.48 4.82 2.02 -1.26 -1.29 118.70 123.65 2qba s GLU 34 Ca 0.01 -0.81 -0.09 0.00 0.02 0.00 0.00 54.97 54.10 2qba s GLU 34 Cb -0.10 -2.35 0.12 0.00 0.10 0.00 0.00 34.13 31.90 2qba s GLU 34 CO 0.03 0.31 0.35 -0.06 0.02 0.00 0.00 175.26 175.91 2qba s PHE 35 N 0.05 3.43 -0.19 1.61 0.08 0.29 -4.92 117.98 118.32 2qba s PHE 35 Ca -0.08 -1.90 0.02 0.00 0.12 0.00 0.00 56.93 55.09 2qba s PHE 35 Cb -0.15 -3.50 0.26 0.00 -0.57 0.00 0.00 43.02 39.06 2qba s PHE 35 CO 0.05 -0.99 1.35 0.00 -0.10 0.00 0.00 175.22 175.53 2qba n ALA 36 N 4.86 3.69 0.15 5.36 0.00 -1.26 -2.95 120.51 130.36 2qba n ALA 36 Ca -0.07 -1.12 0.06 0.00 0.00 0.00 0.00 53.44 52.30 2qba n ALA 36 Cb 0.41 -1.17 0.10 0.00 0.00 0.00 0.00 19.45 18.78 2qba n ALA 36 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 2qba n GLU 37 N -0.13 1.69 -1.64 0.00 4.71 -1.26 -4.96 120.64 119.05 2qba n GLU 37 Ca 0.23 -1.60 -0.43 0.00 -0.01 0.00 0.00 57.16 55.35 2qba n GLU 37 Cb 0.95 -1.24 -0.01 0.00 -1.01 0.00 0.00 31.44 30.13 2qba n GLU 37 CO 0.00 0.00 0.00 1.55 0.09 0.00 0.00 177.13 178.77 2qba n VAL 38 N 0.57 2.03 -2.68 2.62 3.14 -1.22 -4.53 118.33 118.26 2qba n VAL 38 Ca 0.09 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 60.97 2qba n VAL 38 Cb 0.35 -1.27 0.04 0.00 -1.06 0.00 0.00 33.84 31.91 2qba n VAL 38 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 2qba n LEU 39 N 0.96 1.61 0.00 6.55 -0.00 -1.10 -2.11 117.00 122.91 2qba n LEU 39 Ca 0.07 -2.85 0.00 0.00 -0.00 0.00 0.00 56.01 53.24 2qba n LEU 39 Cb 0.34 0.29 0.00 0.00 -0.00 0.00 0.00 43.42 44.05 2qba n LEU 39 CO 0.61 0.95 0.00 0.80 -0.00 0.00 0.00 177.39 179.74 2qba n MET 40 N -0.31 0.00 -4.37 1.47 1.56 -1.26 -3.89 117.12 110.32 2qba n MET 40 Ca 0.09 0.00 -0.23 0.00 -0.27 0.00 0.00 57.70 57.29 2qba n MET 40 Cb 0.90 0.00 -0.13 0.00 2.15 0.00 0.00 33.22 36.14 2qba n MET 40 CO 0.00 0.00 0.00 0.42 -0.73 0.00 0.00 175.97 175.66 2qba s ILE 41 N 0.00 1.50 0.00 1.12 -1.09 -1.26 -3.19 121.20 118.28 2qba s ILE 41 Ca 0.00 -1.32 0.00 0.00 -2.23 0.00 0.00 60.65 57.10 2qba s ILE 41 Cb 0.00 -1.35 0.00 0.00 -1.58 0.00 0.00 42.46 39.53 2qba s ILE 41 CO 0.00 -0.01 0.00 0.00 -1.23 0.00 0.00 174.94 173.70 2qba n ALA 42 N 1.45 0.00 -0.02 9.38 0.00 -1.26 -1.04 120.51 129.03 2qba n ALA 42 Ca -0.19 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.25 2qba n ALA 42 Cb 0.54 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.99 2qba n ALA 42 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 2qba n ASN 43 N 0.00 0.00 0.00 0.00 6.94 -1.26 -3.03 115.26 117.91 2qba n ASN 43 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.56 2qba n ASN 43 Cb 0.00 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.42 2qba n ASN 43 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 2qba n GLY 44 N 0.00 -2.54 3.44 4.83 0.00 -1.26 -4.54 105.19 105.12 2qba n GLY 44 Ca 0.00 0.23 -0.37 0.00 0.00 0.00 0.00 46.02 45.88 2qba n GLY 44 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2qba s GLU 45 N -0.61 3.57 0.29 1.61 -6.30 -1.24 -5.06 118.70 110.95 2qba s GLU 45 Ca 0.00 -0.54 -0.29 0.00 -2.50 0.00 0.00 54.97 51.64 2qba s GLU 45 Cb 0.00 -3.36 -0.13 0.00 0.00 0.00 0.00 34.13 30.64 2qba s GLU 45 CO 0.00 -0.24 1.20 -0.85 0.02 0.00 0.00 175.26 175.39 2qba n GLU 46 N 4.93 1.75 -2.56 4.30 0.28 -1.17 -4.82 120.64 123.35 2qba n GLU 46 Ca -0.16 0.62 -0.34 0.00 -0.16 0.00 0.00 57.16 57.12 2qba n GLU 46 Cb 0.51 -2.13 0.00 0.00 1.43 0.00 0.00 31.44 31.25 2qba n GLU 46 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 177.13 177.25 2qba n VAL 47 N 0.68 3.97 -1.66 3.84 0.31 -0.20 -4.95 118.33 120.31 2qba n VAL 47 Ca 0.09 -5.33 -0.16 0.00 -0.01 0.00 0.00 64.34 58.93 2qba n VAL 47 Cb 0.33 -1.39 -0.11 0.00 -0.91 0.00 0.00 33.84 31.76 2qba n VAL 47 CO 0.00 0.00 0.00 -1.59 -1.32 0.00 0.00 176.83 173.92 2qba s LYS 48 N -3.87 1.32 0.03 5.55 0.00 -1.26 -4.11 119.74 117.39 2qba s LYS 48 Ca 0.46 -0.47 -0.39 0.00 0.00 0.00 0.00 55.97 55.57 2qba s LYS 48 Cb 0.31 -5.00 -0.19 0.00 0.00 0.00 0.00 37.83 32.95 2qba s LYS 48 CO -0.20 -5.32 1.11 0.44 0.00 0.00 0.00 175.35 171.38 2qba n ILE 49 N 8.90 0.07 0.06 3.79 -6.64 -1.25 -4.87 119.36 119.43 2qba n ILE 49 Ca 0.42 -0.02 0.01 0.00 -1.77 0.00 0.00 62.75 61.39 2qba n ILE 49 Cb 0.47 -0.18 -0.05 0.00 -1.44 0.00 0.00 39.64 38.43 2qba n ILE 49 CO 0.00 0.00 0.00 1.23 -1.77 0.00 0.00 176.55 176.01 2qba h GLY 50 N 3.27 0.00 -4.03 3.28 0.00 -1.89 -3.46 103.07 100.24 2qba h GLY 50 Ca -0.50 0.00 -0.62 0.00 0.00 0.00 0.00 47.33 46.21 2qba h GLY 50 CO 0.67 0.00 -0.65 -1.34 0.00 0.00 0.00 176.54 175.23 2qba s VAL 51 N -2.95 3.98 -0.50 4.60 -7.23 -1.26 -5.00 120.40 112.04 2qba s VAL 51 Ca -0.01 -1.16 -0.25 0.00 -1.81 0.00 0.00 61.98 58.75 2qba s VAL 51 Cb 0.08 -2.96 -0.14 0.00 0.56 0.00 0.00 36.38 33.93 2qba s VAL 51 CO 0.79 -0.00 1.61 -2.65 -0.31 0.00 0.00 175.10 174.54 2qba n PRO 52 N 0.17 0.00 -0.26 4.82 -0.02 -1.26 -4.50 135.00 133.95 2qba n PRO 52 Ca -0.10 0.00 0.04 0.00 -2.02 0.00 0.00 63.50 61.42 2qba n PRO 52 Cb 0.53 -1.00 -0.01 0.00 -0.02 0.00 0.00 33.50 33.01 2qba n PRO 52 CO 0.00 0.00 0.00 1.19 1.98 0.00 0.00 175.50 178.67 2qba n PHE 53 N 5.98 -2.23 -3.88 6.00 3.72 -1.26 -4.71 117.46 121.09 2qba n PHE 53 Ca 0.40 0.33 -0.35 0.00 -0.05 0.00 0.00 57.45 57.78 2qba n PHE 53 Cb -0.00 -0.39 -0.09 0.00 -0.94 0.00 0.00 39.48 38.06 2qba n PHE 53 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 2qba s VAL 54 N -0.42 4.99 0.49 -4.37 0.11 -0.90 -4.76 120.40 115.54 2qba s VAL 54 Ca 0.00 0.04 0.37 0.00 -2.93 0.00 0.00 61.98 59.46 2qba s VAL 54 Cb 0.00 -3.27 0.57 0.00 -1.53 0.00 0.00 36.38 32.15 2qba s VAL 54 CO 0.00 0.43 1.64 -2.24 -3.33 0.00 0.00 175.10 171.60 2qba h ASP 55 N 6.89 0.14 -1.31 3.54 -0.00 -1.92 -3.42 116.42 120.35 2qba h ASP 55 Ca -0.38 0.07 0.00 0.00 -0.00 0.00 0.00 57.03 56.72 2qba h ASP 55 Cb 1.16 0.07 0.00 0.00 -0.00 0.00 0.00 39.33 40.56 2qba h ASP 55 CO 0.70 -0.09 0.00 0.61 -0.00 0.00 0.00 179.24 180.46 2qba n GLY 56 N -1.68 6.17 1.07 7.15 0.00 -1.26 -5.11 105.19 111.53 2qba n GLY 56 Ca 0.37 -1.91 0.06 0.00 0.00 0.00 0.00 46.02 44.54 2qba n GLY 56 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2qba n GLY 57 N 3.50 -3.47 2.48 -0.02 0.00 -0.99 -5.00 105.19 101.70 2qba n GLY 57 Ca 0.00 -1.06 -0.08 0.00 0.00 0.00 0.00 46.02 44.88 2qba n GLY 57 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 173.32 174.87 2qba n VAL 58 N -2.91 0.00 -3.74 1.61 3.14 -1.20 -4.87 118.33 110.37 2qba n VAL 58 Ca -0.03 -0.92 -0.21 0.00 -2.96 0.00 0.00 64.34 60.21 2qba n VAL 58 Cb 0.41 0.72 -0.18 0.00 -1.06 0.00 0.00 33.84 33.73 2qba n VAL 58 CO 0.00 0.00 0.00 -0.63 -6.46 0.00 0.00 176.83 169.74 2qba s ILE 59 N -2.52 0.16 0.17 1.55 1.01 -1.15 -2.00 121.20 118.42 2qba s ILE 59 Ca 0.15 0.25 0.02 0.00 0.00 0.00 0.00 60.65 61.07 2qba s ILE 59 Cb -0.02 -0.35 -0.04 0.00 0.01 0.00 0.00 42.46 42.06 2qba s ILE 59 CO 0.11 0.22 0.32 -0.54 0.00 0.00 0.00 174.94 175.04 2qba s LYS 60 N 1.98 3.45 -0.16 2.79 1.02 -1.26 -0.55 119.74 127.02 2qba s LYS 60 Ca 0.04 -0.57 -0.30 0.00 0.02 0.00 0.00 55.97 55.16 2qba s LYS 60 Cb -0.12 -2.93 0.13 0.00 -0.52 0.00 0.00 37.83 34.39 2qba s LYS 60 CO -0.04 0.48 1.03 0.00 -0.92 0.00 0.00 175.35 175.90 2qba s ALA 61 N -1.80 -1.94 -0.07 5.17 0.00 -0.41 0.27 121.76 122.98 2qba s ALA 61 Ca 0.35 1.56 -0.01 0.00 0.00 0.00 0.00 51.96 53.86 2qba s ALA 61 Cb -0.11 -0.64 -0.03 0.00 0.00 0.00 0.00 23.12 22.33 2qba s ALA 61 CO 0.29 -0.35 0.02 -2.00 0.00 0.00 0.00 175.76 173.71 2qba s GLU 62 N -1.36 2.99 0.05 0.00 2.56 -1.26 0.63 118.70 122.31 2qba s GLU 62 Ca 0.00 -0.43 -0.29 0.00 0.00 0.00 0.00 54.97 54.26 2qba s GLU 62 Cb -0.01 -2.80 -0.05 0.00 2.00 0.00 0.00 34.13 33.27 2qba s GLU 62 CO -0.01 0.69 0.91 0.14 -0.56 0.00 0.00 175.26 176.44 2qba s VAL 63 N -0.96 4.71 -0.73 3.70 -7.23 0.32 -1.23 120.40 118.98 2qba s VAL 63 Ca 0.15 1.94 0.04 0.00 -1.81 0.00 0.00 61.98 62.31 2qba s VAL 63 Cb -0.11 -4.26 0.21 0.00 0.56 0.00 0.00 36.38 32.78 2qba s VAL 63 CO 0.05 0.27 0.69 0.52 -0.31 0.00 0.00 175.10 176.31 2qba n VAL 64 N 3.25 2.32 -1.32 1.32 0.31 0.27 -4.25 118.33 120.24 2qba n VAL 64 Ca 0.02 -5.10 0.00 0.00 -0.01 0.00 0.00 64.34 59.25 2qba n VAL 64 Cb 0.50 -2.18 0.00 0.00 -0.91 0.00 0.00 33.84 31.25 2qba n VAL 64 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2qba n ALA 65 N 1.55 -1.96 -1.84 3.52 0.00 -1.20 -4.42 120.51 116.15 2qba n ALA 65 Ca 0.24 0.37 0.00 0.00 0.00 0.00 0.00 53.44 54.05 2qba n ALA 65 Cb 0.37 -1.24 0.00 0.00 0.00 0.00 0.00 19.45 18.59 2qba n ALA 65 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 2qba n HIS 66 N -0.63 0.00 0.00 0.00 8.25 -1.26 -3.01 115.22 118.57 2qba n HIS 66 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 2qba n HIS 66 Cb 0.00 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.11 2qba n HIS 66 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2qba n GLY 67 N 5.00 0.73 3.12 -1.41 0.00 -1.09 -4.89 105.19 106.65 2qba n GLY 67 Ca 0.00 -2.13 -0.32 0.00 0.00 0.00 0.00 46.02 43.58 2qba n GLY 67 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2qba s ARG 68 N -0.98 2.77 1.14 1.61 1.81 -1.26 -2.08 118.95 121.96 2qba s ARG 68 Ca 0.00 -0.75 -0.19 0.00 -1.72 0.00 0.00 55.73 53.07 2qba s ARG 68 Cb 0.00 -2.32 0.30 0.00 -0.45 0.00 0.00 34.95 32.47 2qba s ARG 68 CO 0.00 -0.10 0.69 0.41 -0.68 0.00 0.00 175.30 175.62 2qba n GLY 69 N 4.32 -3.85 3.05 -3.53 0.00 0.23 -4.98 105.19 100.44 2qba n GLY 69 Ca -0.20 -1.29 -0.22 0.00 0.00 0.00 0.00 46.02 44.32 2qba n GLY 69 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2qba n GLU 70 N -4.93 -2.91 -3.93 1.61 -0.00 -1.25 -4.66 120.64 104.56 2qba n GLU 70 Ca 0.11 -1.03 -0.32 0.00 -0.00 0.00 0.00 57.16 55.91 2qba n GLU 70 Cb 0.47 -1.64 -0.05 0.00 -0.00 0.00 0.00 31.44 30.22 2qba n GLU 70 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.13 177.34 2qba s LYS 71 N -4.17 3.38 -0.24 3.44 2.47 -1.26 -3.99 119.74 119.37 2qba s LYS 71 Ca 0.48 -0.41 -0.04 0.00 -1.56 0.00 0.00 55.97 54.43 2qba s LYS 71 Cb -0.08 -3.03 0.08 0.00 -1.46 0.00 0.00 37.83 33.34 2qba s LYS 71 CO 0.40 0.63 0.10 0.14 0.16 0.00 0.00 175.35 176.79 2qba s VAL 72 N -1.42 0.06 0.19 4.02 -7.23 0.91 -4.96 120.40 111.98 2qba s VAL 72 Ca 0.31 -0.58 -0.31 0.00 -1.81 0.00 0.00 61.98 59.59 2qba s VAL 72 Cb -0.13 -0.90 -0.09 0.00 0.56 0.00 0.00 36.38 35.82 2qba s VAL 72 CO 0.23 -0.51 1.44 -0.54 -0.31 0.00 0.00 175.10 175.41 2qba s LYS 73 N 2.05 4.28 -0.28 4.82 -0.14 -1.26 -2.35 119.74 126.86 2qba s LYS 73 Ca 0.06 2.23 -0.01 0.00 -1.36 0.00 0.00 55.97 56.89 2qba s LYS 73 Cb -0.16 -3.16 0.04 0.00 -1.68 0.00 0.00 37.83 32.87 2qba s LYS 73 CO -0.23 -0.45 -0.04 0.42 -0.76 0.00 0.00 175.35 174.30 2qba s ILE 74 N 0.55 2.82 -0.09 2.17 1.01 0.21 -4.97 121.20 122.89 2qba s ILE 74 Ca 0.63 -1.32 -0.03 0.00 0.00 0.00 0.00 60.65 59.92 2qba s ILE 74 Cb -0.40 -2.57 -0.04 0.00 0.01 0.00 0.00 42.46 39.46 2qba s ILE 74 CO 0.37 -0.01 0.05 -0.69 0.00 0.00 0.00 174.94 174.66 2qba s VAL 75 N 1.25 4.72 -0.47 2.92 1.01 -1.26 -1.09 120.40 127.48 2qba s VAL 75 Ca -0.04 -0.10 0.07 0.00 0.00 0.00 0.00 61.98 61.90 2qba s VAL 75 Cb -0.19 -3.01 0.23 0.00 0.00 0.00 0.00 36.38 33.41 2qba s VAL 75 CO -0.03 0.60 0.53 0.29 0.00 0.00 0.00 175.10 176.50 2qba n LYS 76 N 2.06 1.08 -3.65 2.72 5.02 0.19 -4.96 118.16 120.61 2qba n LYS 76 Ca -0.19 -3.61 -0.36 0.00 -2.02 0.00 0.00 58.31 52.13 2qba n LYS 76 Cb 0.54 -1.59 -0.09 0.00 -0.02 0.00 0.00 35.03 33.87 2qba n LYS 76 CO 0.00 0.00 0.00 0.12 -0.52 0.00 0.00 177.40 177.00 2qba s PHE 77 N -1.25 3.36 -0.24 2.13 2.19 -1.26 -1.67 117.98 121.24 2qba s PHE 77 Ca 0.35 0.32 0.01 0.00 0.33 0.00 0.00 56.93 57.94 2qba s PHE 77 Cb 0.13 -2.26 0.04 0.00 -1.31 0.00 0.00 43.02 39.62 2qba s PHE 77 CO -0.11 0.15 -0.11 0.50 1.83 0.00 0.00 175.22 177.48 2qba s ARG 78 N 0.79 2.56 0.96 10.12 3.52 -1.06 -4.98 118.95 130.86 2qba s ARG 78 Ca 0.09 -1.14 -0.11 0.00 -0.13 0.00 0.00 55.73 54.44 2qba s ARG 78 Cb -0.13 -2.87 0.17 0.00 -1.56 0.00 0.00 34.95 30.57 2qba s ARG 78 CO 0.02 -0.45 1.09 -0.98 -0.81 0.00 0.00 175.30 174.17 2qba s ARG 79 N 1.21 0.71 0.00 5.12 1.70 -1.26 -3.26 118.95 123.17 2qba s ARG 79 Ca -0.03 1.07 0.00 0.00 -0.47 0.00 0.00 55.73 56.29 2qba s ARG 79 Cb -0.18 -1.73 0.00 0.00 -0.57 0.00 0.00 34.95 32.48 2qba s ARG 79 CO -0.06 -2.69 0.00 0.54 -1.08 0.00 0.00 175.30 172.01 2qba n ARG 80 N -4.22 0.00 -4.13 3.89 1.74 -1.26 -4.84 116.66 107.84 2qba n ARG 80 Ca 0.08 0.00 -0.29 0.00 -0.77 0.00 0.00 57.85 56.87 2qba n ARG 80 Cb 0.54 -3.38 -0.02 0.00 -1.02 0.00 0.00 32.46 28.58 2qba n ARG 80 CO 0.00 0.00 0.00 0.15 -1.52 0.00 0.00 177.63 176.26 2qba s LYS 81 N -0.27 2.23 -0.46 5.56 -0.14 -1.20 -5.03 119.74 120.44 2qba s LYS 81 Ca 0.00 -2.16 0.04 0.00 -1.36 0.00 0.00 55.97 52.49 2qba s LYS 81 Cb 0.00 -1.94 0.59 0.00 -1.68 0.00 0.00 37.83 34.81 2qba s LYS 81 CO 0.00 -0.60 1.84 1.58 -0.76 0.00 0.00 175.35 177.40 2qba n HIS 82 N -1.68 2.74 -4.10 3.18 -0.00 -1.26 -4.94 115.22 109.16 2qba n HIS 82 Ca -0.07 -2.04 -0.36 0.00 0.46 0.00 0.00 57.72 55.71 2qba n HIS 82 Cb 0.65 -0.94 -0.08 0.00 -0.12 0.00 0.00 29.99 29.50 2qba n HIS 82 CO 0.00 0.00 0.00 -0.47 0.46 0.00 0.00 176.34 176.33 2qba s TYR 83 N -3.40 3.39 -0.29 1.57 6.04 -1.26 -5.07 117.35 118.32 2qba s TYR 83 Ca 0.56 0.36 -0.17 0.00 0.04 0.00 0.00 57.07 57.85 2qba s TYR 83 Cb 0.47 -1.89 0.17 0.00 -1.04 0.00 0.00 41.96 39.67 2qba s TYR 83 CO 0.06 0.58 1.10 0.50 -1.54 0.00 0.00 175.55 176.25 2qba s ARG 84 N -0.86 0.27 -0.01 4.97 3.52 -1.24 -2.55 118.95 123.05 2qba s ARG 84 Ca 0.13 0.44 -0.11 0.00 -0.13 0.00 0.00 55.73 56.06 2qba s ARG 84 Cb -0.12 0.07 0.01 0.00 -1.56 0.00 0.00 34.95 33.35 2qba s ARG 84 CO 0.03 -0.05 0.23 0.15 -0.81 0.00 0.00 175.30 174.84 2qba s LYS 85 N 1.07 0.56 -0.01 5.12 1.02 -0.67 -4.95 119.74 121.89 2qba s LYS 85 Ca -0.07 -0.25 0.03 0.00 0.02 0.00 0.00 55.97 55.70 2qba s LYS 85 Cb -0.03 0.24 -0.01 0.00 -0.52 0.00 0.00 37.83 37.51 2qba s LYS 85 CO -0.13 -0.14 -0.08 -0.65 -0.92 0.00 0.00 175.35 173.43 2qba s GLN 86 N -1.26 0.67 -0.24 1.68 1.11 -1.26 -0.64 119.66 119.72 2qba s GLN 86 Ca -0.13 -0.30 -0.15 0.00 0.01 0.00 0.00 55.36 54.78 2qba s GLN 86 Cb -0.06 -0.65 0.07 0.00 -1.01 0.00 0.00 33.01 31.36 2qba s GLN 86 CO 0.03 0.18 0.61 -1.14 0.01 0.00 0.00 175.29 174.97 2qba s GLN 87 N -0.21 0.63 0.03 2.91 0.74 -0.25 -4.97 119.66 118.54 2qba s GLN 87 Ca 0.03 1.05 -0.00 0.00 0.05 0.00 0.00 55.36 56.48 2qba s GLN 87 Cb -0.03 0.14 -0.04 0.00 1.10 0.00 0.00 33.01 34.18 2qba s GLN 87 CO -0.00 -0.14 0.16 0.20 -0.55 0.00 0.00 175.29 174.95 2qba s GLY 88 N 1.32 2.13 0.07 2.59 0.00 -1.26 0.65 107.32 112.81 2qba s GLY 88 Ca -0.08 -0.85 0.02 0.00 0.00 0.00 0.00 44.72 43.81 2qba s GLY 88 CO -0.14 -0.79 -0.07 -1.58 0.00 0.00 0.00 173.10 170.52 2qba s HIS 89 N -1.38 0.77 0.00 1.90 2.46 -0.99 -4.95 115.29 113.10 2qba s HIS 89 Ca 0.29 -0.69 0.00 0.00 0.47 0.00 0.00 55.06 55.13 2qba s HIS 89 Cb -0.13 -0.45 0.00 0.00 -0.13 0.00 0.00 32.58 31.87 2qba s HIS 89 CO 0.22 -0.12 0.00 0.54 -2.47 0.00 0.00 174.74 172.91 2qba n ARG 90 N 0.77 2.09 -1.16 2.88 1.74 -1.26 -0.06 116.66 121.67 2qba n ARG 90 Ca -0.18 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.90 2qba n ARG 90 Cb 0.57 -0.58 0.00 0.00 -1.02 0.00 0.00 32.46 31.44 2qba n ARG 90 CO 0.00 0.00 0.00 0.94 -1.52 0.00 0.00 177.63 177.05 2qba n GLN 91 N -0.56 -3.18 -2.79 5.56 -0.06 -1.26 -2.60 117.38 112.48 2qba n GLN 91 Ca 0.00 2.42 -0.20 0.00 -2.00 0.00 0.00 57.00 57.22 2qba n GLN 91 Cb 0.05 -2.89 0.03 0.00 -4.06 0.00 0.00 30.24 23.37 2qba n GLN 91 CO 0.00 0.00 0.00 -1.58 -0.20 0.00 0.00 177.06 175.28 2qba s TRP 92 N -4.18 2.87 -0.27 3.69 0.52 -1.26 -0.60 118.94 119.70 2qba s TRP 92 Ca 0.00 -0.12 -0.26 0.00 0.02 0.00 0.00 56.10 55.74 2qba s TRP 92 Cb 0.00 -2.60 0.15 0.00 -1.15 0.00 0.00 33.47 29.87 2qba s TRP 92 CO 0.00 -0.69 1.19 -0.59 0.02 0.00 0.00 176.95 176.87 2qba s PHE 93 N -2.62 -0.29 -0.00 -1.98 -0.00 -0.88 -4.61 117.98 107.59 2qba s PHE 93 Ca 0.56 0.68 0.08 0.00 -0.00 0.00 0.00 56.93 58.25 2qba s PHE 93 Cb -0.10 0.42 -0.02 0.00 -0.00 0.00 0.00 43.02 43.32 2qba s PHE 93 CO 0.37 -0.16 -0.26 0.95 -0.00 0.00 0.00 175.22 176.12 2qba s THR 94 N -0.09 2.12 0.02 -4.49 -4.23 -1.00 -2.68 115.64 105.29 2qba s THR 94 Ca 0.04 -1.18 0.01 0.00 -1.18 0.00 0.00 61.69 59.39 2qba s THR 94 Cb -0.04 -1.76 -0.04 0.00 1.34 0.00 0.00 72.50 72.00 2qba s THR 94 CO -0.09 0.51 0.03 -1.81 -0.54 0.00 0.00 174.62 172.73 2qba s ASP 95 N -0.81 5.32 0.08 3.99 1.01 -1.16 -2.14 116.67 122.95 2qba s ASP 95 Ca 0.11 0.02 0.02 0.00 0.71 0.00 0.00 52.55 53.41 2qba s ASP 95 Cb -0.10 -1.42 -0.03 0.00 1.01 0.00 0.00 42.92 42.37 2qba s ASP 95 CO 0.00 0.25 -0.08 0.68 0.21 0.00 0.00 175.17 176.24 2qba s VAL 96 N -1.17 0.70 -0.18 -1.27 -7.23 -0.79 0.97 120.40 111.43 2qba s VAL 96 Ca 0.22 -1.53 0.15 0.00 -1.81 0.00 0.00 61.98 59.01 2qba s VAL 96 Cb -0.12 -1.19 -0.21 0.00 0.56 0.00 0.00 36.38 35.42 2qba s VAL 96 CO 0.13 -0.61 0.05 1.17 -0.31 0.00 0.00 175.10 175.54 2qba n LYS 97 N 0.69 1.10 -1.95 4.82 4.81 -0.36 -1.71 118.16 125.57 2qba n LYS 97 Ca -0.17 -0.00 -0.02 0.00 -0.87 0.00 0.00 58.31 57.25 2qba n LYS 97 Cb 0.58 -1.45 -0.02 0.00 0.02 0.00 0.00 35.03 34.16 2qba n LYS 97 CO 0.00 0.00 0.00 -0.89 1.17 0.00 0.00 177.40 177.68 2qba n ILE 98 N -2.67 -8.43 -1.14 3.15 -0.00 -1.26 -3.62 119.36 105.39 2qba n ILE 98 Ca -0.29 1.64 0.01 0.00 -0.00 0.00 0.00 62.75 64.10 2qba n ILE 98 Cb 1.07 -4.99 0.01 0.00 -0.00 0.00 0.00 39.64 35.73 2qba n ILE 98 CO 0.00 0.00 0.00 0.35 -0.00 0.00 0.00 176.55 176.90 2qba n THR 99 N 0.97 0.32 0.00 1.39 -2.24 0.19 -1.70 114.28 113.21 2qba n THR 99 Ca -0.14 -0.35 0.00 0.00 -2.27 0.00 0.00 64.05 61.29 2qba n THR 99 Cb 0.21 0.67 0.00 0.00 -2.10 0.00 0.00 70.33 69.11 2qba n THR 99 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2qba n GLY 100 N -0.20 1.30 2.51 3.38 0.00 0.14 -4.76 105.19 107.56 2qba n GLY 100 Ca 0.01 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 45.98 2qba n GLY 100 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 2qba n ILE 101 N 0.00-12.40 -3.85 -0.61 2.08 -1.21 -4.70 119.36 98.68 2qba n ILE 101 Ca 0.00 2.66 -0.12 0.00 0.56 0.00 0.00 62.75 65.85 2qba n ILE 101 Cb 0.00 -6.37 -0.12 0.00 -0.75 0.00 0.00 39.64 32.40 2qba n ILE 101 CO 0.00 0.00 0.00 -0.94 0.56 0.00 0.00 176.55 176.17 2qba s SER 102 N -0.62 -0.07 0.00 4.38 1.04 -0.85 -4.99 113.70 112.58 2qba s SER 102 Ca -0.27 0.10 0.03 0.00 0.48 0.00 0.00 55.95 56.29 2qba s SER 102 Cb 0.02 0.25 0.18 0.00 0.10 0.00 0.00 66.02 66.57 2qba s SER 102 CO 0.72 -0.15 0.66 0.00 0.98 0.00 0.00 173.24 175.45