#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qbj s LEU 3 N 0.00 2.46 0.10 -3.43 2.96 -1.26 -4.99 118.68 114.52 2qbj s LEU 3 Ca 0.00 -1.07 -0.30 0.00 -0.22 0.00 0.00 54.13 52.54 2qbj s LEU 3 Cb 0.00 -0.40 -0.06 0.00 0.50 0.00 0.00 46.19 46.23 2qbj s LEU 3 CO 0.00 -0.34 1.11 -0.94 -1.32 0.00 0.00 176.35 174.85 2qbj s SER 4 N -3.24 7.23 0.27 3.68 1.04 -1.26 -4.93 113.70 116.49 2qbj s SER 4 Ca 0.21 1.97 -0.01 0.00 0.48 0.00 0.00 55.95 58.60 2qbj s SER 4 Cb 0.03 -2.59 0.60 0.00 0.10 0.00 0.00 66.02 64.16 2qbj s SER 4 CO 0.04 -0.31 1.67 0.71 0.98 0.00 0.00 173.24 176.33 2qbj h THR 5 N 4.22 0.41 0.18 2.02 1.35 -2.00 0.10 112.91 119.19 2qbj h THR 5 Ca -0.43 -0.09 -0.01 0.00 -0.55 0.00 0.00 66.41 65.34 2qbj h THR 5 Cb 1.21 0.14 -0.01 0.00 -1.73 0.00 0.00 68.15 67.77 2qbj h THR 5 CO 0.76 0.05 -0.16 -0.08 -0.25 0.00 0.00 175.52 175.84 2qbj h GLU 6 N 0.25 -0.31 -0.90 4.72 4.81 -2.00 -1.22 114.58 119.93 2qbj h GLU 6 Ca 0.49 0.02 0.26 0.00 -0.13 0.00 0.00 59.36 60.00 2qbj h GLU 6 Cb 0.92 0.07 -0.04 0.00 0.63 0.00 0.00 28.75 30.34 2qbj h GLU 6 CO -0.59 -0.21 0.64 0.00 -0.73 0.00 0.00 179.01 178.13 2qbj h ALA 7 N -1.52 2.83 -1.87 2.92 0.00 -1.84 -0.91 119.26 118.87 2qbj h ALA 7 Ca -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.86 2qbj h ALA 7 Cb 0.28 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.13 2qbj h ALA 7 CO -0.01 -1.09 0.00 2.41 0.00 0.00 0.00 179.25 180.56 2qbj n THR 8 N -4.28 0.00 -0.31 0.00 -1.04 0.30 -1.18 114.28 107.78 2qbj n THR 8 Ca 0.19 1.11 0.16 0.00 -2.04 0.00 0.00 64.05 63.46 2qbj n THR 8 Cb 0.95 -2.05 0.34 0.00 -1.82 0.00 0.00 70.33 67.75 2qbj n THR 8 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2qbj h ALA 9 N -2.00 1.49 0.08 2.41 0.00 -1.01 -0.01 119.26 120.23 2qbj h ALA 9 Ca 0.00 0.20 0.01 0.00 0.00 0.00 0.00 54.91 55.11 2qbj h ALA 9 Cb 0.00 0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.99 2qbj h ALA 9 CO 0.00 -0.45 -0.31 -0.22 0.00 0.00 0.00 179.25 178.27 2qbj h LYS 10 N 0.30 -0.43 -0.23 0.00 1.63 -1.17 -1.11 116.57 115.56 2qbj h LYS 10 Ca 0.60 0.03 -0.00 0.00 -0.85 0.00 0.00 60.65 60.43 2qbj h LYS 10 Cb 1.23 0.10 -0.01 0.00 -0.60 0.00 0.00 32.23 32.95 2qbj h LYS 10 CO -0.60 -0.28 0.13 0.97 -3.45 0.00 0.00 179.45 176.21 2qbj h ILE 11 N -0.44 1.07 -0.78 2.00 6.09 -0.15 -1.99 117.51 123.32 2qbj h ILE 11 Ca -0.01 -0.18 -0.00 0.00 -1.37 0.00 0.00 64.86 63.30 2qbj h ILE 11 Cb 0.44 0.75 -0.04 0.00 0.47 0.00 0.00 36.82 38.45 2qbj h ILE 11 CO -0.16 0.08 0.47 0.58 -3.07 0.00 0.00 178.15 176.05 2qbj h VAL 12 N 0.32 1.22 -0.17 2.19 2.07 -0.49 -2.51 116.25 118.88 2qbj h VAL 12 Ca 0.08 -0.47 -0.12 0.00 0.82 0.00 0.00 66.70 67.01 2qbj h VAL 12 Cb 0.00 0.13 -0.01 0.00 -1.52 0.00 0.00 31.29 29.89 2qbj h VAL 12 CO -0.02 0.23 -0.41 -1.28 0.02 0.00 0.00 177.57 176.11 2qbj h SER 13 N 1.06 0.40 -0.36 0.57 0.87 -0.47 1.01 113.55 116.63 2qbj h SER 13 Ca 0.28 -0.18 -0.05 0.00 -1.23 0.00 0.00 61.79 60.61 2qbj h SER 13 Cb -0.05 -0.11 -0.02 0.00 -0.44 0.00 0.00 62.40 61.78 2qbj h SER 13 CO -0.05 0.78 0.06 -0.33 -0.53 0.00 0.00 176.83 176.75 2qbj h GLU 14 N 0.32 0.68 0.00 2.24 5.08 -1.09 -3.26 114.58 118.55 2qbj h GLU 14 Ca 0.03 -0.14 0.00 0.00 -1.00 0.00 0.00 59.36 58.24 2qbj h GLU 14 Cb 0.86 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 30.01 2qbj h GLU 14 CO 0.07 0.66 -0.52 1.19 -1.00 0.00 0.00 179.01 179.40 2qbj n PHE 15 N -4.27 0.00 -1.66 4.33 3.01 -1.11 -5.02 117.46 112.73 2qbj n PHE 15 Ca 0.03 0.00 -0.46 0.00 1.01 0.00 0.00 57.45 58.02 2qbj n PHE 15 Cb 0.24 -0.03 -0.04 0.00 -0.01 0.00 0.00 39.48 39.63 2qbj n PHE 15 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 2qbj n GLY 16 N 1.41 1.06 0.34 1.37 0.00 0.35 -4.45 105.19 105.27 2qbj n GLY 16 Ca 0.00 0.65 0.17 0.00 0.00 0.00 0.00 46.02 46.84 2qbj n GLY 16 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 2qbj h ARG 17 N 5.75 0.00 0.00 1.61 2.47 -1.85 -3.45 114.38 118.91 2qbj h ARG 17 Ca -0.45 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.27 2qbj h ARG 17 Cb 1.26 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.58 2qbj h ARG 17 CO 0.87 0.00 0.00 -0.40 0.56 0.00 0.00 179.97 181.00 2qbj n ASP 18 N -2.98 2.21 -4.45 7.04 5.68 -1.26 -5.12 116.55 117.67 2qbj n ASP 18 Ca -0.02 0.00 -0.43 0.00 -0.50 0.00 0.00 54.79 53.84 2qbj n ASP 18 Cb 0.35 0.00 -0.08 0.00 -1.14 0.00 0.00 41.12 40.25 2qbj n ASP 18 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2qbj s ALA 19 N -1.12 3.46 -0.23 2.12 0.00 -1.26 -4.69 121.76 120.04 2qbj s ALA 19 Ca 0.00 -1.71 -0.02 0.00 0.00 0.00 0.00 51.96 50.23 2qbj s ALA 19 Cb 0.00 -3.07 0.00 0.00 0.00 0.00 0.00 23.12 20.06 2qbj s ALA 19 CO 0.00 -1.65 0.08 -1.71 0.00 0.00 0.00 175.76 172.48 2qbj n ASN 20 N 5.51 -6.27 -2.76 0.00 5.15 -1.26 -5.05 115.26 110.58 2qbj n ASN 20 Ca -0.09 0.91 -0.09 0.00 -0.60 0.00 0.00 54.58 54.71 2qbj n ASN 20 Cb 0.46 -4.09 0.06 0.00 -0.53 0.00 0.00 39.78 35.69 2qbj n ASN 20 CO 0.00 0.00 0.00 -0.90 1.40 0.00 0.00 177.26 177.76 2qbj n ASP 21 N 0.34 -2.52 -0.71 1.20 5.75 -1.26 -5.00 116.55 114.36 2qbj n ASP 21 Ca 0.02 -3.47 0.00 0.00 -0.01 0.00 0.00 54.79 51.32 2qbj n ASP 21 Cb 0.06 1.78 0.00 0.00 -1.03 0.00 0.00 41.12 41.93 2qbj n ASP 21 CO 0.00 0.00 0.00 0.35 -0.11 0.00 0.00 177.20 177.44 2qbj n THR 22 N 1.03 0.03 -0.07 2.12 -2.24 -1.26 -2.21 114.28 111.67 2qbj n THR 22 Ca 0.08 0.00 -0.08 0.00 -2.27 0.00 0.00 64.05 61.78 2qbj n THR 22 Cb 0.66 -0.24 -0.10 0.00 -2.10 0.00 0.00 70.33 68.55 2qbj n THR 22 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2qbj n GLY 23 N 0.68 -0.57 3.52 3.38 0.00 -1.26 -4.77 105.19 106.18 2qbj n GLY 23 Ca 0.00 -0.20 -0.54 0.00 0.00 0.00 0.00 46.02 45.28 2qbj n GLY 23 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2qbj n SER 24 N -2.63 0.45 -0.25 1.61 2.88 -0.94 -4.75 113.62 109.99 2qbj n SER 24 Ca -0.24 1.14 0.05 0.00 -1.33 0.00 0.00 58.87 58.49 2qbj n SER 24 Cb 0.91 -1.04 0.18 0.00 -0.75 0.00 0.00 64.21 63.51 2qbj n SER 24 CO 0.00 0.00 0.00 0.74 -1.23 0.00 0.00 175.04 174.55 2qbj h THR 25 N 2.72 0.63 -0.49 2.46 2.02 -1.95 0.20 112.91 118.51 2qbj h THR 25 Ca -0.46 -0.14 0.04 0.00 0.77 0.00 0.00 66.41 66.62 2qbj h THR 25 Cb 1.39 0.19 -0.04 0.00 -1.74 0.00 0.00 68.15 67.95 2qbj h THR 25 CO 0.68 0.07 0.26 -0.33 0.37 0.00 0.00 175.52 176.57 2qbj h GLU 26 N 0.41 0.49 -0.38 6.66 3.07 -1.88 -2.23 114.58 120.72 2qbj h GLU 26 Ca 0.41 -0.03 0.07 0.00 -0.50 0.00 0.00 59.36 59.32 2qbj h GLU 26 Cb 0.64 -0.11 -0.07 0.00 -0.84 0.00 0.00 28.75 28.37 2qbj h GLU 26 CO -0.42 0.32 -0.07 0.28 -1.40 0.00 0.00 179.01 177.72 2qbj h VAL 27 N 0.50 0.64 0.40 3.13 2.07 -1.20 -2.17 116.25 119.63 2qbj h VAL 27 Ca 0.21 -0.01 -0.01 0.00 0.82 0.00 0.00 66.70 67.71 2qbj h VAL 27 Cb 0.11 0.62 -0.01 0.00 -1.52 0.00 0.00 31.29 30.49 2qbj h VAL 27 CO -0.14 0.00 -0.33 1.56 0.02 0.00 0.00 177.57 178.68 2qbj h GLN 28 N 0.02 -0.69 -0.92 1.57 4.20 -0.91 -0.63 115.11 117.75 2qbj h GLN 28 Ca 0.18 0.05 0.08 0.00 0.06 0.00 0.00 58.65 59.02 2qbj h GLN 28 Cb 0.28 0.16 -0.11 0.00 0.30 0.00 0.00 27.48 28.10 2qbj h GLN 28 CO -0.37 -0.46 -0.54 0.28 -0.67 0.00 0.00 178.83 177.06 2qbj n VAL 29 N -4.42 -0.63 0.12 -0.54 0.31 -0.88 -0.72 118.33 111.57 2qbj n VAL 29 Ca -0.09 2.28 -0.15 0.00 -0.01 0.00 0.00 64.34 66.38 2qbj n VAL 29 Cb 0.32 -2.82 -0.09 0.00 -0.91 0.00 0.00 33.84 30.34 2qbj n VAL 29 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2qbj h ALA 30 N 0.43 -0.96 -0.85 3.52 0.00 -1.31 -0.30 119.26 119.78 2qbj h ALA 30 Ca 0.15 -0.11 0.11 0.00 0.00 0.00 0.00 54.91 55.06 2qbj h ALA 30 Cb 0.38 0.83 -0.13 0.00 0.00 0.00 0.00 17.79 18.87 2qbj h ALA 30 CO -0.87 -1.07 -0.47 -0.07 0.00 0.00 0.00 179.25 176.78 2qbj h LEU 31 N -0.69 -1.68 0.33 0.00 3.38 0.37 -1.22 115.31 115.79 2qbj h LEU 31 Ca -0.01 0.29 0.00 0.00 0.09 0.00 0.00 57.88 58.25 2qbj h LEU 31 Cb 0.68 0.79 -0.03 0.00 0.09 0.00 0.00 40.66 42.19 2qbj h LEU 31 CO -0.23 -0.29 -0.41 -0.07 0.09 0.00 0.00 178.44 177.53 2qbj h LEU 32 N -0.08 -1.13 -0.99 1.67 -0.00 -0.59 -2.28 115.31 111.90 2qbj h LEU 32 Ca 0.23 0.10 0.36 0.00 -0.00 0.00 0.00 57.88 58.58 2qbj h LEU 32 Cb 0.53 0.39 -0.17 0.00 -0.00 0.00 0.00 40.66 41.42 2qbj h LEU 32 CO -0.87 -0.54 0.50 0.74 -0.00 0.00 0.00 178.44 178.27 2qbj h THR 33 N -0.78 0.13 0.00 0.22 2.02 0.08 0.92 112.91 115.49 2qbj h THR 33 Ca -0.02 -0.04 0.00 0.00 0.77 0.00 0.00 66.41 67.12 2qbj h THR 33 Cb 0.72 -0.01 0.00 0.00 -1.74 0.00 0.00 68.15 67.12 2qbj h THR 33 CO -0.11 0.02 0.00 0.00 0.37 0.00 0.00 175.52 175.80 2qbj n ALA 34 N -2.36 -0.29 -0.35 6.16 0.00 -0.69 0.08 120.51 123.06 2qbj n ALA 34 Ca 0.34 0.00 0.32 0.00 0.00 0.00 0.00 53.44 54.10 2qbj n ALA 34 Cb 1.11 0.09 0.68 0.00 0.00 0.00 0.00 19.45 21.33 2qbj n ALA 34 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.50 179.46 2qbj h GLN 35 N 0.00 0.12 0.00 0.00 4.20 -1.24 0.71 115.11 118.90 2qbj h GLN 35 Ca 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.70 2qbj h GLN 35 Cb 0.00 -0.03 0.00 0.00 0.30 0.00 0.00 27.48 27.75 2qbj h GLN 35 CO 0.00 0.08 0.00 -0.89 -0.67 0.00 0.00 178.83 177.35 2qbj n ILE 36 N -4.34 0.00 -0.23 2.54 2.08 0.23 -1.06 119.36 118.57 2qbj n ILE 36 Ca 0.27 1.07 0.04 0.00 0.56 0.00 0.00 62.75 64.69 2qbj n ILE 36 Cb 1.18 -1.99 0.15 0.00 -0.75 0.00 0.00 39.64 38.23 2qbj n ILE 36 CO 0.00 0.00 0.00 0.78 0.56 0.00 0.00 176.55 177.89 2qbj h ASN 37 N 0.00 -0.12 -0.05 4.38 -0.26 0.15 -1.76 115.58 117.92 2qbj h ASN 37 Ca 0.00 0.15 -0.00 0.00 -0.56 0.00 0.00 56.30 55.89 2qbj h ASN 37 Cb 0.00 0.23 -0.00 0.00 -1.06 0.00 0.00 38.32 37.49 2qbj h ASN 37 CO 0.00 -0.07 0.03 -0.74 -1.06 0.00 0.00 177.43 175.58 2qbj h HIS 38 N 0.20 0.07 -0.87 1.19 2.76 -0.98 -2.80 115.15 114.72 2qbj h HIS 38 Ca 0.38 -0.00 0.17 0.00 -2.20 0.00 0.00 60.37 58.72 2qbj h HIS 38 Cb 0.63 -0.02 -0.07 0.00 1.55 0.00 0.00 27.41 29.51 2qbj h HIS 38 CO -0.31 0.11 0.57 1.25 -1.30 0.00 0.00 177.93 178.25 2qbj h LEU 39 N 0.01 0.50 -0.95 0.26 5.85 -0.22 0.05 115.31 120.81 2qbj h LEU 39 Ca 0.02 0.04 0.23 0.00 0.84 0.00 0.00 57.88 59.01 2qbj h LEU 39 Cb 0.06 -0.06 -0.12 0.00 0.37 0.00 0.00 40.66 40.91 2qbj h LEU 39 CO -0.00 0.23 0.49 1.56 -0.34 0.00 0.00 178.44 180.38 2qbj h GLN 40 N 0.51 0.49 -0.86 1.25 4.20 -1.16 0.52 115.11 120.07 2qbj h GLN 40 Ca 0.45 -0.03 0.14 0.00 0.06 0.00 0.00 58.65 59.27 2qbj h GLN 40 Cb 0.95 -0.11 -0.09 0.00 0.30 0.00 0.00 27.48 28.53 2qbj h GLN 40 CO -0.18 0.32 0.45 0.78 -0.67 0.00 0.00 178.83 179.53 2qbj h GLY 41 N 0.50 1.40 0.54 3.46 0.00 -1.09 0.76 103.07 108.65 2qbj h GLY 41 Ca 0.59 -0.26 -0.04 0.00 0.00 0.00 0.00 47.33 47.62 2qbj h GLY 41 CO -0.49 -0.02 -0.12 0.84 0.00 0.00 0.00 176.54 176.74 2qbj h HIS 42 N 0.65 0.21 -0.48 5.60 -0.00 -0.16 -3.26 115.15 117.71 2qbj h HIS 42 Ca 0.46 -0.08 -0.02 0.00 -0.00 0.00 0.00 60.37 60.73 2qbj h HIS 42 Cb 0.64 -0.04 -0.02 0.00 -0.00 0.00 0.00 27.41 27.99 2qbj h HIS 42 CO -0.08 0.74 0.22 0.74 -0.00 0.00 0.00 177.93 179.54 2qbj h PHE 43 N -0.37 0.66 -0.80 5.26 -1.00 -0.16 0.74 116.94 121.27 2qbj h PHE 43 Ca -0.00 -0.02 0.21 0.00 2.81 0.00 0.00 57.97 60.97 2qbj h PHE 43 Cb 0.73 -0.21 -0.04 0.00 3.61 0.00 0.00 35.95 40.04 2qbj h PHE 43 CO 0.13 0.50 0.56 0.00 -1.61 0.00 0.00 178.31 177.88 2qbj h ALA 44 N 1.57 2.52 -2.23 2.45 0.00 0.46 -2.87 119.26 121.16 2qbj h ALA 44 Ca 0.17 -0.01 -0.47 0.00 0.00 0.00 0.00 54.91 54.60 2qbj h ALA 44 Cb 0.09 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 2qbj h ALA 44 CO -0.02 -0.75 -0.39 -2.00 0.00 0.00 0.00 179.25 176.08 2qbj s GLU 45 N -5.15 3.45 0.00 0.00 2.12 0.25 -4.52 118.70 114.85 2qbj s GLU 45 Ca -0.06 -0.67 0.00 0.00 0.36 0.00 0.00 54.97 54.60 2qbj s GLU 45 Cb 0.21 -2.86 0.00 0.00 0.26 0.00 0.00 34.13 31.74 2qbj s GLU 45 CO 0.77 0.39 0.00 0.72 -0.54 0.00 0.00 175.26 176.60 2qbj n HIS 46 N -1.39 0.00 0.00 5.30 8.25 -1.26 -4.76 115.22 121.36 2qbj n HIS 46 Ca -0.08 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.38 2qbj n HIS 46 Cb 0.57 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.68 2qbj n HIS 46 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 2qbj n LYS 47 N 0.00 0.00 0.00 -0.41 5.02 -1.08 -4.31 118.16 117.38 2qbj n LYS 47 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 2qbj n LYS 47 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.01 2qbj n LYS 47 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 2qbj n LYS 48 N 0.00 0.59 -0.80 1.97 5.02 -1.26 -4.15 118.16 119.53 2qbj n LYS 48 Ca 0.00 0.00 -0.08 0.00 -2.02 0.00 0.00 58.31 56.21 2qbj n LYS 48 Cb 0.00 -1.18 -0.09 0.00 -0.02 0.00 0.00 35.03 33.74 2qbj n LYS 48 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 2qbj n ASP 49 N -0.07 5.37 -0.32 4.39 2.03 -1.26 -4.69 116.55 122.01 2qbj n ASP 49 Ca 0.00 -2.50 -0.08 0.00 0.52 0.00 0.00 54.79 52.73 2qbj n ASP 49 Cb 0.09 -1.28 -0.08 0.00 -0.72 0.00 0.00 41.12 39.14 2qbj n ASP 49 CO 0.00 0.00 0.00 1.41 -1.92 0.00 0.00 177.20 176.69 2qbj n HIS 50 N 1.94 -0.33 -0.32 -0.67 8.25 -1.26 -0.51 115.22 122.31 2qbj n HIS 50 Ca 0.24 0.95 0.13 0.00 -0.26 0.00 0.00 57.72 58.79 2qbj n HIS 50 Cb 0.71 -0.55 0.28 0.00 1.12 0.00 0.00 29.99 31.55 2qbj n HIS 50 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 2qbj h HIS 51 N 0.00 0.02 -0.08 4.41 3.86 -1.97 1.15 115.15 122.54 2qbj h HIS 51 Ca 0.12 0.07 -0.14 0.00 -1.16 0.00 0.00 60.37 59.25 2qbj h HIS 51 Cb 0.31 0.14 -0.01 0.00 1.06 0.00 0.00 27.41 28.91 2qbj h HIS 51 CO -0.83 -0.38 -0.58 0.77 0.86 0.00 0.00 177.93 177.77 2qbj h SER 52 N 0.05 0.28 -0.04 2.45 0.02 -1.19 -3.13 113.55 111.98 2qbj h SER 52 Ca 0.57 -0.16 0.03 0.00 -0.84 0.00 0.00 61.79 61.40 2qbj h SER 52 Cb 1.17 -0.08 -0.04 0.00 0.14 0.00 0.00 62.40 63.59 2qbj h SER 52 CO -0.85 0.80 -0.20 -0.09 -1.14 0.00 0.00 176.83 175.35 2qbj h ARG 53 N 0.19 -0.30 -1.03 3.45 9.65 0.23 -0.38 114.38 126.20 2qbj h ARG 53 Ca -0.00 0.02 0.31 0.00 -1.10 0.00 0.00 59.98 59.20 2qbj h ARG 53 Cb 1.08 0.07 -0.14 0.00 -1.39 0.00 0.00 29.97 29.59 2qbj h ARG 53 CO 0.09 -0.20 0.60 -0.09 2.80 0.00 0.00 179.97 183.18 2qbj h ARG 54 N -0.31 0.37 0.05 0.20 1.12 -1.13 0.29 114.38 114.97 2qbj h ARG 54 Ca 0.07 -0.02 -0.00 0.00 -1.11 0.00 0.00 59.98 58.92 2qbj h ARG 54 Cb 0.40 -0.08 0.00 0.00 -0.01 0.00 0.00 29.97 30.28 2qbj h ARG 54 CO -0.22 0.24 -0.02 0.78 -3.11 0.00 0.00 179.97 177.64 2qbj h GLY 55 N 0.38 -0.07 -0.27 2.80 0.00 -1.16 -2.81 103.07 101.94 2qbj h GLY 55 Ca 0.71 0.03 0.06 0.00 0.00 0.00 0.00 47.33 48.13 2qbj h GLY 55 CO -0.53 -0.02 -0.44 -2.00 0.00 0.00 0.00 176.54 173.54 2qbj h LEU 56 N -0.43 -1.46 -0.50 3.11 5.85 0.64 -1.72 115.31 120.80 2qbj h LEU 56 Ca -0.01 0.22 0.10 0.00 0.84 0.00 0.00 57.88 59.03 2qbj h LEU 56 Cb 0.39 0.63 -0.08 0.00 0.37 0.00 0.00 40.66 41.96 2qbj h LEU 56 CO 0.01 -0.38 -0.02 -0.07 -0.34 0.00 0.00 178.44 177.64 2qbj h LEU 57 N -0.35 -0.26 -0.92 2.25 4.07 -1.25 -0.61 115.31 118.23 2qbj h LEU 57 Ca 0.13 0.12 0.22 0.00 0.08 0.00 0.00 57.88 58.43 2qbj h LEU 57 Cb 0.59 0.23 -0.12 0.00 1.08 0.00 0.00 40.66 42.44 2qbj h LEU 57 CO -0.56 -0.09 0.45 -0.09 -1.08 0.00 0.00 178.44 177.07 2qbj h ARG 58 N 0.09 0.44 -0.63 1.13 2.43 -1.04 0.58 114.38 117.38 2qbj h ARG 58 Ca 0.25 -0.03 -0.08 0.00 -0.81 0.00 0.00 59.98 59.32 2qbj h ARG 58 Cb 0.38 -0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 29.81 2qbj h ARG 58 CO -0.44 0.29 0.09 0.52 -1.51 0.00 0.00 179.97 178.93 2qbj h MET 59 N 0.45 1.06 0.47 0.20 0.00 -0.84 -1.26 114.93 115.02 2qbj h MET 59 Ca 0.58 -0.29 -0.02 0.00 0.00 0.00 0.00 59.70 59.96 2qbj h MET 59 Cb 1.08 -0.12 0.00 0.00 0.00 0.00 0.00 31.60 32.57 2qbj h MET 59 CO -0.51 0.99 -0.23 0.28 0.00 0.00 0.00 176.91 177.44 2qbj h VAL 60 N 0.97 0.00 -0.72 -2.22 2.07 0.67 0.16 116.25 117.18 2qbj h VAL 60 Ca 0.19 -0.01 0.16 0.00 0.82 0.00 0.00 66.70 67.86 2qbj h VAL 60 Cb 0.45 0.00 -0.12 0.00 -1.52 0.00 0.00 31.29 30.10 2qbj h VAL 60 CO 0.01 0.00 0.04 0.77 0.02 0.00 0.00 177.57 178.42 2qbj h SER 61 N -0.64 -0.25 -0.42 0.57 4.64 -0.80 0.10 113.55 116.75 2qbj h SER 61 Ca -0.06 0.18 -0.00 0.00 -0.47 0.00 0.00 61.79 61.43 2qbj h SER 61 Cb 0.48 0.30 -0.02 0.00 -0.31 0.00 0.00 62.40 62.85 2qbj h SER 61 CO 0.11 -0.14 0.26 -0.61 -0.87 0.00 0.00 176.83 175.58 2qbj h GLN 62 N 0.14 0.56 -0.49 4.77 4.15 -1.16 -1.63 115.11 121.45 2qbj h GLN 62 Ca 0.40 -0.05 0.09 0.00 0.77 0.00 0.00 58.65 59.85 2qbj h GLN 62 Cb 0.69 -0.12 -0.07 0.00 0.21 0.00 0.00 27.48 28.19 2qbj h GLN 62 CO -0.60 0.41 0.08 -0.09 -1.93 0.00 0.00 178.83 176.69 2qbj h ARG 63 N 0.56 0.20 0.29 1.69 2.43 0.17 -0.66 114.38 119.05 2qbj h ARG 63 Ca 0.15 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.30 2qbj h ARG 63 Cb -0.02 -0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 29.48 2qbj h ARG 63 CO -0.03 0.13 -0.26 -0.09 -1.51 0.00 0.00 179.97 178.21 2qbj h ARG 64 N 0.20 -0.52 -1.30 0.20 9.65 -0.63 -1.21 114.38 120.77 2qbj h ARG 64 Ca 0.24 0.04 0.39 0.00 -1.10 0.00 0.00 59.98 59.55 2qbj h ARG 64 Cb 0.34 0.12 -0.10 0.00 -1.39 0.00 0.00 29.97 28.94 2qbj h ARG 64 CO -0.34 -0.35 0.87 0.87 2.80 0.00 0.00 179.97 183.83 2qbj h LYS 65 N -0.54 0.14 0.63 0.20 1.57 -1.00 0.12 116.57 117.69 2qbj h LYS 65 Ca -0.04 -0.01 -0.03 0.00 -1.87 0.00 0.00 60.65 58.70 2qbj h LYS 65 Cb 0.46 -0.03 0.01 0.00 0.08 0.00 0.00 32.23 32.75 2qbj h LYS 65 CO -0.02 0.09 -0.30 -0.07 -0.57 0.00 0.00 179.45 178.58 2qbj h LEU 66 N 0.14 -0.71 -0.42 2.94 -0.00 -0.33 -1.91 115.31 115.01 2qbj h LEU 66 Ca 0.72 0.02 0.09 0.00 -0.00 0.00 0.00 57.88 58.71 2qbj h LEU 66 Cb 2.37 0.18 -0.09 0.00 -0.00 0.00 0.00 40.66 43.12 2qbj h LEU 66 CO -0.25 -0.43 -0.26 -0.07 -0.00 0.00 0.00 178.44 177.43 2qbj h LEU 67 N -1.00 -0.86 -0.64 1.67 3.38 0.28 -0.27 115.31 117.87 2qbj h LEU 67 Ca -0.09 0.18 0.12 0.00 0.09 0.00 0.00 57.88 58.18 2qbj h LEU 67 Cb 0.65 0.44 -0.12 0.00 0.09 0.00 0.00 40.66 41.71 2qbj h LEU 67 CO 0.14 -0.27 -0.26 0.44 0.09 0.00 0.00 178.44 178.57 2qbj h ASP 68 N -0.17 -0.93 -0.69 -0.43 5.19 -0.89 0.26 116.42 118.75 2qbj h ASP 68 Ca 0.20 0.22 0.08 0.00 -0.62 0.00 0.00 57.03 56.91 2qbj h ASP 68 Cb 0.49 0.51 -0.07 0.00 0.18 0.00 0.00 39.33 40.45 2qbj h ASP 68 CO -0.53 -0.27 0.35 0.22 -3.12 0.00 0.00 179.24 175.89 2qbj h TYR 69 N -0.09 0.63 0.14 4.55 3.20 -0.26 -1.01 116.97 124.13 2qbj h TYR 69 Ca 0.28 0.03 0.00 0.00 3.14 0.00 0.00 58.73 62.18 2qbj h TYR 69 Cb 0.53 -0.18 -0.02 0.00 1.54 0.00 0.00 36.73 38.60 2qbj h TYR 69 CO -0.60 0.25 -0.32 1.25 -1.64 0.00 0.00 178.16 177.09 2qbj h LEU 70 N 0.61 -0.95 -0.48 2.82 7.12 0.84 -1.09 115.31 124.19 2qbj h LEU 70 Ca 0.33 0.09 0.09 0.00 0.13 0.00 0.00 57.88 58.52 2qbj h LEU 70 Cb 0.31 0.34 -0.07 0.00 -0.53 0.00 0.00 40.66 40.71 2qbj h LEU 70 CO -0.24 -0.36 0.04 0.50 -0.13 0.00 0.00 178.44 178.24 2qbj h LYS 71 N -0.51 0.15 -0.14 1.25 3.11 -1.14 0.83 116.57 120.12 2qbj h LYS 71 Ca -0.01 -0.01 0.04 0.00 -2.81 0.00 0.00 60.65 57.86 2qbj h LYS 71 Cb 0.49 -0.03 -0.01 0.00 -1.00 0.00 0.00 32.23 31.68 2qbj h LYS 71 CO -0.14 0.10 0.23 0.00 -2.81 0.00 0.00 179.45 176.84 2qbj h ARG 72 N 0.16 0.00 -0.00 1.90 3.08 -0.82 -2.15 114.38 116.54 2qbj h ARG 72 Ca 0.24 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.29 2qbj h ARG 72 Cb 0.35 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.40 2qbj h ARG 72 CO -0.37 0.00 -0.04 1.63 -1.07 0.00 0.00 179.97 180.12 2qbj n LYS 73 N -3.47 1.29 0.00 0.04 4.76 0.03 -4.92 118.16 115.89 2qbj n LYS 73 Ca 0.01 -0.52 0.00 0.00 -2.87 0.00 0.00 58.31 54.93 2qbj n LYS 73 Cb 0.34 -0.95 0.00 0.00 -1.84 0.00 0.00 35.03 32.57 2qbj n LYS 73 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 2qbj n ASP 74 N -0.15 0.00 -0.24 4.39 -0.08 0.27 -5.02 116.55 115.71 2qbj n ASP 74 Ca 0.02 0.00 0.29 0.00 -1.51 0.00 0.00 54.79 53.58 2qbj n ASP 74 Cb 0.08 0.00 0.68 0.00 2.34 0.00 0.00 41.12 44.22 2qbj n ASP 74 CO 0.00 0.00 0.00 0.58 0.12 0.00 0.00 177.20 177.90 2qbj h VAL 75 N 0.00 0.52 0.00 5.18 2.07 -1.63 -3.02 116.25 119.38 2qbj h VAL 75 Ca 0.00 -0.03 0.00 0.00 0.82 0.00 0.00 66.70 67.49 2qbj h VAL 75 Cb 0.00 0.42 0.00 0.00 -1.52 0.00 0.00 31.29 30.19 2qbj h VAL 75 CO 0.00 0.02 0.00 0.00 0.02 0.00 0.00 177.57 177.61 2qbj n ALA 76 N -2.68 -0.04 -0.39 1.67 0.00 -1.26 -1.40 120.51 116.41 2qbj n ALA 76 Ca 0.21 0.00 0.31 0.00 0.00 0.00 0.00 53.44 53.97 2qbj n ALA 76 Cb 1.00 0.09 0.60 0.00 0.00 0.00 0.00 19.45 21.14 2qbj n ALA 76 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2qbj h ARG 77 N 0.00 0.19 0.40 0.00 3.08 -1.92 -1.79 114.38 114.34 2qbj h ARG 77 Ca 0.00 -0.01 -0.02 0.00 0.07 0.00 0.00 59.98 60.02 2qbj h ARG 77 Cb 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 29.97 30.01 2qbj h ARG 77 CO 0.00 0.13 -0.22 -0.92 -1.07 0.00 0.00 179.97 177.89 2qbj h TYR 78 N 0.20 -0.59 -0.47 3.04 3.20 -1.39 0.22 116.97 121.18 2qbj h TYR 78 Ca 0.72 -0.01 0.10 0.00 3.14 0.00 0.00 58.73 62.68 2qbj h TYR 78 Cb 2.15 0.20 -0.09 0.00 1.54 0.00 0.00 36.73 40.54 2qbj h TYR 78 CO -0.00 -0.34 -0.14 1.79 -1.64 0.00 0.00 178.16 177.83 2qbj h THR 79 N -0.57 0.49 -0.71 1.81 1.35 -0.38 -1.31 112.91 113.59 2qbj h THR 79 Ca -0.05 0.00 -0.06 0.00 -0.55 0.00 0.00 66.41 65.75 2qbj h THR 79 Cb 0.45 0.49 -0.03 0.00 -1.73 0.00 0.00 68.15 67.33 2qbj h THR 79 CO 0.07 0.00 0.21 1.56 -0.25 0.00 0.00 175.52 177.11 2qbj h GLN 80 N -0.02 1.10 -0.54 4.72 4.20 -1.46 -3.01 115.11 120.10 2qbj h GLN 80 Ca 0.23 -0.24 0.06 0.00 0.06 0.00 0.00 58.65 58.76 2qbj h GLN 80 Cb 0.37 -0.16 -0.05 0.00 0.30 0.00 0.00 27.48 27.94 2qbj h GLN 80 CO -0.50 0.94 0.24 1.25 -0.67 0.00 0.00 178.83 180.09 2qbj h LEU 81 N 1.05 0.31 -1.05 1.46 6.46 0.57 -1.99 115.31 122.12 2qbj h LEU 81 Ca 0.23 0.05 0.16 0.00 -0.12 0.00 0.00 57.88 58.19 2qbj h LEU 81 Cb 0.31 -0.00 -0.09 0.00 -0.73 0.00 0.00 40.66 40.14 2qbj h LEU 81 CO -0.01 0.21 0.62 0.40 -0.62 0.00 0.00 178.44 179.04 2qbj h ILE 82 N 0.46 0.80 0.22 4.05 2.04 -1.24 -2.91 117.51 120.93 2qbj h ILE 82 Ca 0.25 -0.29 0.00 0.00 1.00 0.00 0.00 64.86 65.82 2qbj h ILE 82 Cb 0.22 -0.12 -0.04 0.00 -0.74 0.00 0.00 36.82 36.15 2qbj h ILE 82 CO -0.21 0.15 -0.47 -0.08 0.00 0.00 0.00 178.15 177.54 2qbj h GLU 83 N 0.85 -0.73 0.00 2.37 4.57 -1.40 1.88 114.58 122.12 2qbj h GLU 83 Ca 0.53 0.05 0.00 0.00 -1.18 0.00 0.00 59.36 58.76 2qbj h GLU 83 Cb 0.73 0.17 0.00 0.00 -0.16 0.00 0.00 28.75 29.48 2qbj h GLU 83 CO -0.31 -0.49 0.00 0.54 -1.18 0.00 0.00 179.01 177.57 2qbj n ARG 84 N -5.18 0.14 -0.01 1.92 1.74 -1.11 -1.44 116.66 112.71 2qbj n ARG 84 Ca -0.09 0.57 0.02 0.00 -0.77 0.00 0.00 57.85 57.59 2qbj n ARG 84 Cb 0.39 -1.89 0.02 0.00 -1.02 0.00 0.00 32.46 29.96 2qbj n ARG 84 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 2qbj n LEU 85 N -2.18 1.54 -4.10 0.55 4.32 -0.67 -5.01 117.00 111.45 2qbj n LEU 85 Ca -0.00 -1.23 -0.31 0.00 -0.02 0.00 0.00 56.01 54.44 2qbj n LEU 85 Cb 0.07 -0.02 -0.08 0.00 -1.62 0.00 0.00 43.42 41.78 2qbj n LEU 85 CO 0.11 0.36 -0.30 0.61 -1.22 0.00 0.00 177.39 176.94 2qbj n GLY 86 N 0.12 -0.20 0.00 -0.72 0.00 0.63 -4.91 105.19 100.11 2qbj n GLY 86 Ca 0.03 0.12 0.00 0.00 0.00 0.00 0.00 46.02 46.16 2qbj n GLY 86 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2qbj n LEU 87 N -3.89 0.00 -3.47 0.99 4.77 -1.00 -4.61 117.00 109.78 2qbj n LEU 87 Ca -0.13 0.00 -0.26 0.00 -0.03 0.00 0.00 56.01 55.60 2qbj n LEU 87 Cb 0.52 0.00 -0.05 0.00 -2.33 0.00 0.00 43.42 41.55 2qbj n LEU 87 CO 0.78 -0.36 -0.14 -1.14 -1.33 0.00 0.00 177.39 175.20 2qbj n ARG 88 N -0.72 -0.84 -0.42 3.23 3.00 -1.26 -4.93 116.66 114.71 2qbj n ARG 88 Ca 0.00 0.08 0.00 0.00 -0.00 0.00 0.00 57.85 57.93 2qbj n ARG 88 Cb 0.00 -2.85 0.00 0.00 0.00 0.00 0.00 32.46 29.61 2qbj n ARG 88 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17