#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qr3 s LEU 1 N 0.00 2.80 0.00 1.04 1.43 -1.26 -5.09 118.68 117.60 2qr3 s LEU 1 Ca 0.00 -0.40 0.00 0.00 -1.03 0.00 0.00 54.13 52.70 2qr3 s LEU 1 Cb 0.00 -1.69 0.00 0.00 0.03 0.00 0.00 46.19 44.53 2qr3 s LEU 1 CO 0.00 0.02 0.00 0.61 0.23 0.00 0.00 176.35 177.21 2qr3 n GLY 2 N 4.52 0.55 3.87 -3.19 0.00 -1.26 -2.69 105.19 107.00 2qr3 n GLY 2 Ca -0.18 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.48 2qr3 n GLY 2 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2qr3 s THR 3 N 2.58 5.30 0.01 2.61 2.01 -1.26 -1.53 115.64 125.35 2qr3 s THR 3 Ca 0.00 0.30 0.08 0.00 0.31 0.00 0.00 61.69 62.39 2qr3 s THR 3 Cb 0.00 -3.55 -0.02 0.00 0.01 0.00 0.00 72.50 68.94 2qr3 s THR 3 CO 0.00 0.47 -0.26 -0.51 -0.69 0.00 0.00 174.62 173.63 2qr3 s ILE 4 N -1.19 2.05 -0.15 1.82 2.07 -0.56 -0.47 121.20 124.77 2qr3 s ILE 4 Ca 0.24 -1.21 -0.03 0.00 -1.41 0.00 0.00 60.65 58.24 2qr3 s ILE 4 Cb -0.13 -1.72 -0.02 0.00 0.13 0.00 0.00 42.46 40.71 2qr3 s ILE 4 CO 0.12 0.48 -0.07 -0.63 -1.91 0.00 0.00 174.94 172.93 2qr3 s ILE 5 N -0.69 3.63 -0.17 2.00 1.01 -1.02 -1.20 121.20 124.77 2qr3 s ILE 5 Ca 0.10 -0.45 -0.02 0.00 0.00 0.00 0.00 60.65 60.28 2qr3 s ILE 5 Cb -0.10 -2.57 -0.02 0.00 0.01 0.00 0.00 42.46 39.78 2qr3 s ILE 5 CO 0.00 0.50 -0.07 -0.63 0.00 0.00 0.00 174.94 174.74 2qr3 s ILE 6 N 0.35 3.41 -0.22 2.92 1.09 0.98 -0.70 121.20 129.04 2qr3 s ILE 6 Ca -0.06 -0.51 0.02 0.00 -1.10 0.00 0.00 60.65 58.99 2qr3 s ILE 6 Cb -0.15 -2.49 0.04 0.00 -1.06 0.00 0.00 42.46 38.80 2qr3 s ILE 6 CO 0.04 0.48 -0.14 -0.69 -0.10 0.00 0.00 174.94 174.53 2qr3 s VAL 7 N 0.70 2.09 -0.15 2.92 1.01 -0.01 -1.10 120.40 125.86 2qr3 s VAL 7 Ca -0.04 -1.32 -0.24 0.00 0.00 0.00 0.00 61.98 60.38 2qr3 s VAL 7 Cb -0.15 -2.07 0.06 0.00 0.00 0.00 0.00 36.38 34.22 2qr3 s VAL 7 CO 0.02 0.21 0.62 -0.62 0.00 0.00 0.00 175.10 175.33 2qr3 s ASP 8 N 1.20 -0.61 0.49 3.32 -1.08 -0.95 -1.20 116.67 117.84 2qr3 s ASP 8 Ca -0.03 0.97 0.28 0.00 -0.52 0.00 0.00 52.55 53.26 2qr3 s ASP 8 Cb -0.17 0.94 0.95 0.00 -1.46 0.00 0.00 42.92 43.19 2qr3 s ASP 8 CO -0.08 -0.37 1.83 0.44 0.52 0.00 0.00 175.17 177.50 2qr3 h ASP 9 N 4.29 0.00 -3.47 -0.34 3.32 -1.90 -3.38 116.42 114.95 2qr3 h ASP 9 Ca -0.28 0.00 -0.72 0.00 0.02 0.00 0.00 57.03 56.05 2qr3 h ASP 9 Cb 1.16 0.00 -0.21 0.00 0.22 0.00 0.00 39.33 40.50 2qr3 h ASP 9 CO 0.23 0.05 -0.35 0.21 -1.72 0.00 0.00 179.24 177.67 2qr3 s ASN 10 N -5.95 6.14 0.49 6.45 3.84 -1.26 -4.94 114.94 119.71 2qr3 s ASN 10 Ca 0.03 -0.92 0.19 0.00 0.21 0.00 0.00 52.86 52.37 2qr3 s ASN 10 Cb 0.08 -2.18 1.23 0.00 -0.55 0.00 0.00 41.25 39.83 2qr3 s ASN 10 CO 0.60 -0.53 2.06 0.11 -2.79 0.00 0.00 177.10 176.55 2qr3 h LYS 11 N 8.69 0.00 -0.17 0.43 6.56 -2.00 -1.78 116.57 128.29 2qr3 h LYS 11 Ca -0.27 0.00 -0.12 0.00 -1.06 0.00 0.00 60.65 59.20 2qr3 h LYS 11 Cb 1.12 0.00 -0.01 0.00 -0.57 0.00 0.00 32.23 32.76 2qr3 h LYS 11 CO 0.78 0.13 -0.42 0.78 -2.06 0.00 0.00 179.45 178.65 2qr3 h GLY 12 N 0.48 0.43 0.93 3.86 0.00 -1.98 -0.37 103.07 106.43 2qr3 h GLY 12 Ca -0.00 -0.43 -0.07 0.00 0.00 0.00 0.00 47.33 46.83 2qr3 h GLY 12 CO 0.02 0.39 -0.04 -2.08 0.00 0.00 0.00 176.54 174.83 2qr3 h VAL 13 N 0.33 1.27 -0.36 4.60 2.07 -1.76 -0.64 116.25 121.76 2qr3 h VAL 13 Ca 0.03 -1.06 0.02 0.00 0.82 0.00 0.00 66.70 66.51 2qr3 h VAL 13 Cb 0.88 1.23 -0.03 0.00 -1.52 0.00 0.00 31.29 31.85 2qr3 h VAL 13 CO 0.07 0.35 0.20 -0.07 0.02 0.00 0.00 177.57 178.14 2qr3 h LEU 14 N 0.47 0.31 -0.37 2.57 3.38 -1.13 0.19 115.31 120.73 2qr3 h LEU 14 Ca 0.10 0.01 0.06 0.00 0.09 0.00 0.00 57.88 58.14 2qr3 h LEU 14 Cb 0.52 -0.06 -0.06 0.00 0.09 0.00 0.00 40.66 41.16 2qr3 h LEU 14 CO 0.03 0.23 0.03 0.74 0.09 0.00 0.00 178.44 179.55 2qr3 h THR 15 N 0.41 0.76 -0.32 0.22 2.02 -0.89 -1.18 112.91 113.92 2qr3 h THR 15 Ca 0.14 -0.05 -0.05 0.00 0.77 0.00 0.00 66.41 67.22 2qr3 h THR 15 Cb 0.02 0.61 -0.01 0.00 -1.74 0.00 0.00 68.15 67.03 2qr3 h THR 15 CO -0.08 0.02 -0.01 0.00 0.37 0.00 0.00 175.52 175.82 2qr3 h ALA 16 N 1.30 0.43 -0.17 6.16 0.00 -0.49 -2.41 119.26 124.09 2qr3 h ALA 16 Ca 0.18 -0.25 -0.18 0.00 0.00 0.00 0.00 54.91 54.67 2qr3 h ALA 16 Cb 0.24 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 17.90 2qr3 h ALA 16 CO -0.28 0.20 -0.62 0.28 0.00 0.00 0.00 179.25 178.84 2qr3 h VAL 17 N 0.37 1.33 -0.16 0.00 2.07 -0.49 -1.54 116.25 117.83 2qr3 h VAL 17 Ca 0.09 -1.89 0.03 0.00 0.82 0.00 0.00 66.70 65.75 2qr3 h VAL 17 Cb 0.46 1.86 -0.03 0.00 -1.52 0.00 0.00 31.29 32.07 2qr3 h VAL 17 CO 0.02 0.59 -0.02 -0.61 0.02 0.00 0.00 177.57 177.57 2qr3 h GLN 18 N 0.43 0.03 -0.96 1.57 5.75 -1.20 0.10 115.11 120.83 2qr3 h GLN 18 Ca -0.01 -0.00 0.04 0.00 -0.15 0.00 0.00 58.65 58.53 2qr3 h GLN 18 Cb 1.18 -0.01 -0.06 0.00 1.07 0.00 0.00 27.48 29.67 2qr3 h GLN 18 CO 0.12 0.02 0.62 1.25 -2.65 0.00 0.00 178.83 178.19 2qr3 h LEU 19 N 0.03 1.03 -0.72 -2.39 5.85 -1.17 0.38 115.31 118.32 2qr3 h LEU 19 Ca 0.07 -0.00 -0.14 0.00 0.84 0.00 0.00 57.88 58.65 2qr3 h LEU 19 Cb 0.10 -0.23 -0.01 0.00 0.37 0.00 0.00 40.66 40.89 2qr3 h LEU 19 CO -0.14 0.69 -0.57 -0.07 -0.34 0.00 0.00 178.44 178.02 2qr3 h LEU 20 N 1.19 0.25 0.00 2.25 3.38 -0.40 -3.35 115.31 118.64 2qr3 h LEU 20 Ca 0.39 -0.14 0.00 0.00 0.09 0.00 0.00 57.88 58.22 2qr3 h LEU 20 Cb 0.04 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 40.71 2qr3 h LEU 20 CO -0.13 0.77 -1.48 0.18 0.09 0.00 0.00 178.44 177.86 2qr3 n LEU 21 N -3.90 0.27 -0.50 1.67 4.77 0.27 -4.57 117.00 115.01 2qr3 n LEU 21 Ca -0.02 -0.17 0.42 0.00 -0.03 0.00 0.00 56.01 56.21 2qr3 n LEU 21 Cb 0.59 0.00 0.70 0.00 -2.33 0.00 0.00 43.42 42.38 2qr3 n LEU 21 CO 0.44 0.07 1.27 0.11 -1.33 0.00 0.00 177.39 177.94 2qr3 h LYS 22 N 0.00 0.01 -0.52 3.23 1.57 -1.07 -1.08 116.57 118.72 2qr3 h LYS 22 Ca 0.00 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 2qr3 h LYS 22 Cb 0.68 -0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.99 2qr3 h LYS 22 CO 0.00 0.01 0.00 0.09 -0.57 0.00 0.00 179.45 178.98 2qr3 n ASN 23 N -4.63 3.43 -0.05 0.86 4.13 -1.26 -4.41 115.26 113.33 2qr3 n ASN 23 Ca 0.41 -1.98 -0.09 0.00 1.68 0.00 0.00 54.58 54.60 2qr3 n ASN 23 Cb 1.63 -0.35 -0.03 0.00 -1.54 0.00 0.00 39.78 39.49 2qr3 n ASN 23 CO 0.00 0.00 0.00 1.41 0.28 0.00 0.00 177.26 178.95 2qr3 n HIS 24 N 1.15 0.00 -3.34 3.10 8.25 -0.44 -5.04 115.22 118.90 2qr3 n HIS 24 Ca 0.18 0.00 -0.31 0.00 -0.26 0.00 0.00 57.72 57.34 2qr3 n HIS 24 Cb 0.53 -0.33 -0.04 0.00 1.12 0.00 0.00 29.99 31.26 2qr3 n HIS 24 CO 0.00 0.00 0.00 -0.06 0.64 0.00 0.00 176.34 176.92 2qr3 s PHE 25 N -2.17 3.45 0.31 4.41 0.08 -0.99 -4.84 117.98 118.23 2qr3 s PHE 25 Ca -0.13 0.81 0.04 0.00 0.12 0.00 0.00 56.93 57.77 2qr3 s PHE 25 Cb 0.05 -2.23 0.52 0.00 -0.57 0.00 0.00 43.02 40.79 2qr3 s PHE 25 CO 0.17 0.20 1.80 0.77 -0.10 0.00 0.00 175.22 178.07 2qr3 h SER 26 N 2.14 0.48 -3.60 1.36 0.02 -1.06 -3.44 113.55 109.46 2qr3 h SER 26 Ca -0.47 -0.12 -0.19 0.00 -0.84 0.00 0.00 61.79 60.17 2qr3 h SER 26 Cb 1.18 -0.13 -0.28 0.00 0.14 0.00 0.00 62.40 63.31 2qr3 h SER 26 CO 0.68 0.64 -0.48 -0.75 -1.14 0.00 0.00 176.83 175.77 2qr3 s LYS 27 N -4.74 0.22 -0.24 3.45 2.20 -1.22 -5.00 119.74 114.41 2qr3 s LYS 27 Ca -0.07 0.40 0.00 0.00 -0.36 0.00 0.00 55.97 55.94 2qr3 s LYS 27 Cb 0.15 0.01 0.04 0.00 -1.51 0.00 0.00 37.83 36.51 2qr3 s LYS 27 CO 0.78 -0.09 -0.10 0.08 -0.36 0.00 0.00 175.35 175.66 2qr3 s VAL 28 N 0.64 2.51 -0.21 4.02 1.01 -1.26 -1.50 120.40 125.61 2qr3 s VAL 28 Ca -0.04 -1.24 -0.08 0.00 0.00 0.00 0.00 61.98 60.62 2qr3 s VAL 28 Cb -0.06 -2.32 -0.04 0.00 0.00 0.00 0.00 36.38 33.97 2qr3 s VAL 28 CO -0.04 0.16 0.07 -0.63 0.00 0.00 0.00 175.10 174.67 2qr3 s ILE 29 N 1.24 4.65 -0.02 2.22 1.01 -0.34 -5.01 121.20 124.95 2qr3 s ILE 29 Ca -0.02 -0.07 0.05 0.00 0.00 0.00 0.00 60.65 60.61 2qr3 s ILE 29 Cb -0.17 -3.13 -0.03 0.00 0.01 0.00 0.00 42.46 39.14 2qr3 s ILE 29 CO -0.06 0.40 -0.17 0.42 0.00 0.00 0.00 174.94 175.53 2qr3 s THR 30 N 0.93 2.85 0.19 2.92 -4.23 -1.26 -0.02 115.64 117.02 2qr3 s THR 30 Ca 0.04 -0.92 -0.19 0.00 -1.18 0.00 0.00 61.69 59.45 2qr3 s THR 30 Cb -0.14 -2.13 0.03 0.00 1.34 0.00 0.00 72.50 71.61 2qr3 s THR 30 CO 0.03 0.51 0.55 -1.48 -0.54 0.00 0.00 174.62 173.68 2qr3 s LEU 31 N -0.94 -0.04 -0.00 4.79 0.05 -0.26 -4.96 118.68 117.32 2qr3 s LEU 31 Ca 0.12 -0.41 0.01 0.00 0.05 0.00 0.00 54.13 53.90 2qr3 s LEU 31 Cb -0.10 2.25 0.01 0.00 -2.05 0.00 0.00 46.19 46.29 2qr3 s LEU 31 CO 0.02 -1.05 0.71 -1.20 -0.55 0.00 0.00 176.35 174.27 2qr3 n SER 32 N -0.35 0.70 -4.33 1.48 7.64 -1.26 -2.23 113.62 115.27 2qr3 n SER 32 Ca -0.11 -1.44 -0.33 0.00 1.01 0.00 0.00 58.87 58.00 2qr3 n SER 32 Cb 0.63 -0.03 -0.15 0.00 -1.01 0.00 0.00 64.21 63.65 2qr3 n SER 32 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 2qr3 s SER 33 N -0.47 3.88 0.28 6.43 0.15 -1.26 -4.90 113.70 117.81 2qr3 s SER 33 Ca 0.01 -0.38 0.00 0.00 0.70 0.00 0.00 55.95 56.28 2qr3 s SER 33 Cb 0.01 -1.59 0.51 0.00 -1.71 0.00 0.00 66.02 63.23 2qr3 s SER 33 CO 0.00 0.14 1.85 -0.65 1.20 0.00 0.00 173.24 175.78 2qr3 h PRO 34 N 6.89 1.03 -0.07 5.44 0.11 -1.99 -0.30 132.00 143.11 2qr3 h PRO 34 Ca -0.27 -0.06 -0.01 0.00 0.11 0.00 0.00 66.00 65.77 2qr3 h PRO 34 Cb 1.21 -0.23 -0.00 0.00 0.11 0.00 0.00 31.00 32.08 2qr3 h PRO 34 CO 0.55 0.68 0.02 0.28 -0.21 0.00 0.00 178.00 179.32 2qr3 h VAL 35 N 1.06 1.19 -0.68 3.15 2.07 -2.01 -2.04 116.25 119.00 2qr3 h VAL 35 Ca 0.48 -0.59 0.09 0.00 0.82 0.00 0.00 66.70 67.50 2qr3 h VAL 35 Cb 0.39 1.46 -0.07 0.00 -1.52 0.00 0.00 31.29 31.55 2qr3 h VAL 35 CO -0.24 0.16 0.33 0.28 0.02 0.00 0.00 177.57 178.13 2qr3 h SER 36 N -0.11 0.43 -0.33 0.57 0.02 -1.92 -2.69 113.55 109.52 2qr3 h SER 36 Ca 0.02 0.06 0.06 0.00 -0.84 0.00 0.00 61.79 61.08 2qr3 h SER 36 Cb 0.25 -0.02 -0.05 0.00 0.14 0.00 0.00 62.40 62.72 2qr3 h SER 36 CO 0.00 0.25 0.02 0.25 -1.14 0.00 0.00 176.83 176.22 2qr3 h LEU 37 N 0.58 -0.08 -0.84 5.07 5.85 -0.80 -2.02 115.31 123.06 2qr3 h LEU 37 Ca 0.33 0.07 0.09 0.00 0.84 0.00 0.00 57.88 59.21 2qr3 h LEU 37 Cb 0.33 0.11 -0.07 0.00 0.37 0.00 0.00 40.66 41.41 2qr3 h LEU 37 CO -0.26 -0.01 0.49 0.77 -0.34 0.00 0.00 178.44 179.10 2qr3 h SER 38 N 0.12 0.73 0.19 1.25 4.64 -1.04 -1.69 113.55 117.75 2qr3 h SER 38 Ca 0.16 0.04 -0.01 0.00 -0.47 0.00 0.00 61.79 61.51 2qr3 h SER 38 Cb 0.21 -0.10 0.00 0.00 -0.31 0.00 0.00 62.40 62.19 2qr3 h SER 38 CO -0.25 0.43 -0.09 0.74 -0.87 0.00 0.00 176.83 176.79 2qr3 h THR 39 N 0.85 0.90 -0.52 2.95 2.02 -1.30 -2.92 112.91 114.88 2qr3 h THR 39 Ca 0.40 -0.48 -0.06 0.00 0.77 0.00 0.00 66.41 67.04 2qr3 h THR 39 Cb 0.32 1.18 -0.02 0.00 -1.74 0.00 0.00 68.15 67.89 2qr3 h THR 39 CO -0.23 0.11 0.08 -0.37 0.37 0.00 0.00 175.52 175.48 2qr3 h VAL 40 N -0.50 1.23 -0.65 3.16 -1.51 -1.23 -1.39 116.25 115.36 2qr3 h VAL 40 Ca -0.03 -0.89 0.02 0.00 -1.23 0.00 0.00 66.70 64.57 2qr3 h VAL 40 Cb 0.38 0.75 -0.03 0.00 -2.13 0.00 0.00 31.29 30.25 2qr3 h VAL 40 CO 0.04 0.33 0.43 -0.07 -1.23 0.00 0.00 177.57 177.07 2qr3 h LEU 41 N 0.78 0.71 0.01 4.19 3.38 -1.30 -0.06 115.31 123.03 2qr3 h LEU 41 Ca 0.16 -0.01 -0.17 0.00 0.09 0.00 0.00 57.88 57.95 2qr3 h LEU 41 Cb 0.36 -0.17 0.01 0.00 0.09 0.00 0.00 40.66 40.95 2qr3 h LEU 41 CO 0.01 0.50 -0.67 -0.09 0.09 0.00 0.00 178.44 178.28 2qr3 h ARG 42 N 0.83 0.43 0.00 1.13 2.43 -1.18 -3.40 114.38 114.62 2qr3 h ARG 42 Ca 0.25 -0.48 -0.11 0.00 -0.81 0.00 0.00 59.98 58.83 2qr3 h ARG 42 Cb -0.02 0.14 -0.02 0.00 -0.42 0.00 0.00 29.97 29.65 2qr3 h ARG 42 CO -0.06 1.14 -1.77 0.39 -1.51 0.00 0.00 179.97 178.16 2qr3 n GLU 43 N -4.17 0.65 -0.13 0.20 1.02 -0.59 -4.57 120.64 113.05 2qr3 n GLU 43 Ca -0.11 -0.01 0.11 0.00 -0.02 0.00 0.00 57.16 57.13 2qr3 n GLU 43 Cb 0.71 -1.64 0.16 0.00 -0.02 0.00 0.00 31.44 30.65 2qr3 n GLU 43 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 2qr3 n GLU 44 N -2.57 2.25 -4.01 3.49 -0.58 -0.05 -5.00 120.64 114.17 2qr3 n GLU 44 Ca -0.10 -2.06 -0.35 0.00 -0.42 0.00 0.00 57.16 54.23 2qr3 n GLU 44 Cb 0.74 -1.45 -0.01 0.00 -0.57 0.00 0.00 31.44 30.15 2qr3 n GLU 44 CO 0.00 0.00 0.00 -1.71 -0.48 0.00 0.00 177.13 174.94 2qr3 n ASN 45 N 1.28 -2.40 -4.76 1.62 5.15 -1.26 -4.72 115.26 110.17 2qr3 n ASN 45 Ca 0.16 -1.17 -0.37 0.00 -0.60 0.00 0.00 54.58 52.60 2qr3 n ASN 45 Cb 0.55 -2.35 0.02 0.00 -0.53 0.00 0.00 39.78 37.47 2qr3 n ASN 45 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 2qr3 s PRO 46 N -6.90 3.33 0.14 1.20 0.04 -1.26 -4.45 135.00 127.09 2qr3 s PRO 46 Ca 0.27 1.97 0.21 0.00 0.04 0.00 0.00 61.00 63.49 2qr3 s PRO 46 Cb -0.13 -2.24 -0.08 0.00 0.04 0.00 0.00 34.50 32.10 2qr3 s PRO 46 CO 0.93 -0.96 0.90 0.39 0.04 0.00 0.00 177.00 178.31 2qr3 n GLU 47 N -0.96 0.62 -3.51 4.56 1.02 0.38 -4.94 120.64 117.81 2qr3 n GLU 47 Ca 0.10 0.09 -0.13 0.00 -0.02 0.00 0.00 57.16 57.21 2qr3 n GLU 47 Cb 0.47 -1.77 -0.04 0.00 -0.02 0.00 0.00 31.44 30.08 2qr3 n GLU 47 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 2qr3 s VAL 48 N -3.29 0.00 -0.08 2.62 0.11 -1.25 -4.32 120.40 114.19 2qr3 s VAL 48 Ca -0.02 0.00 0.04 0.00 -2.93 0.00 0.00 61.98 59.07 2qr3 s VAL 48 Cb 0.10 -1.00 -0.00 0.00 -1.53 0.00 0.00 36.38 33.95 2qr3 s VAL 48 CO 0.81 0.00 -0.21 -0.69 -3.33 0.00 0.00 175.10 171.68 2qr3 s VAL 49 N -2.12 1.81 -0.34 2.04 1.01 -0.64 -2.43 120.40 119.72 2qr3 s VAL 49 Ca -0.03 -0.89 -0.12 0.00 0.00 0.00 0.00 61.98 60.94 2qr3 s VAL 49 Cb -0.01 -1.56 -0.02 0.00 0.00 0.00 0.00 36.38 34.80 2qr3 s VAL 49 CO -0.01 0.50 0.23 -0.22 0.00 0.00 0.00 175.10 175.60 2qr3 s LEU 50 N 0.26 4.48 -0.20 3.92 2.96 0.13 -0.54 118.68 129.68 2qr3 s LEU 50 Ca -0.13 -0.44 -0.01 0.00 -0.22 0.00 0.00 54.13 53.33 2qr3 s LEU 50 Cb -0.16 -2.12 0.01 0.00 0.50 0.00 0.00 46.19 44.42 2qr3 s LEU 50 CO 0.06 -0.23 -0.12 -0.22 -1.32 0.00 0.00 176.35 174.52 2qr3 s LEU 51 N 1.71 2.58 0.06 -0.68 2.96 0.32 -0.83 118.68 124.79 2qr3 s LEU 51 Ca 0.06 -0.57 -0.33 0.00 -0.22 0.00 0.00 54.13 53.06 2qr3 s LEU 51 Cb -0.17 -1.61 -0.12 0.00 0.50 0.00 0.00 46.19 44.78 2qr3 s LEU 51 CO 0.10 -0.02 1.74 -0.67 -1.32 0.00 0.00 176.35 176.18 2qr3 n ASP 52 N 4.70 3.41 0.25 3.68 2.03 -0.34 -0.41 116.55 129.86 2qr3 n ASP 52 Ca -0.19 1.02 0.13 0.00 0.52 0.00 0.00 54.79 56.27 2qr3 n ASP 52 Cb 0.50 -1.43 0.78 0.00 -0.72 0.00 0.00 41.12 40.25 2qr3 n ASP 52 CO 0.00 0.00 0.00 -0.03 -1.92 0.00 0.00 177.20 175.25 2qr3 h MET 53 N 7.66 0.00 -0.36 -0.67 1.85 -1.51 -1.78 114.93 120.12 2qr3 h MET 53 Ca -0.47 0.00 0.00 0.00 -0.61 0.00 0.00 59.70 58.62 2qr3 h MET 53 Cb 1.25 0.00 0.00 0.00 0.43 0.00 0.00 31.60 33.28 2qr3 h MET 53 CO 0.92 0.00 0.00 0.09 -0.40 0.00 0.00 176.91 177.52 2qr3 n ASN 54 N -4.16 3.89 -4.63 1.39 5.03 -1.26 -0.17 115.26 115.34 2qr3 n ASN 54 Ca -0.02 -2.66 -0.54 0.00 0.87 0.00 0.00 54.58 52.23 2qr3 n ASN 54 Cb 0.15 -0.47 -0.06 0.00 -1.02 0.00 0.00 39.78 38.37 2qr3 n ASN 54 CO 0.00 0.00 0.00 0.33 -1.83 0.00 0.00 177.26 175.76 2qr3 n PHE 55 N 0.07 1.68 -1.96 3.10 7.35 -0.67 -0.73 117.46 126.30 2qr3 n PHE 55 Ca 0.20 0.61 -0.15 0.00 -0.76 0.00 0.00 57.45 57.35 2qr3 n PHE 55 Cb 0.79 -2.37 -0.03 0.00 0.35 0.00 0.00 39.48 38.22 2qr3 n PHE 55 CO 0.00 0.00 0.00 0.25 -0.76 0.00 0.00 176.76 176.25 2qr3 n THR 56 N 3.19 -0.44 -2.05 -2.13 -2.24 -1.26 -4.22 114.28 105.12 2qr3 n THR 56 Ca 0.21 0.00 -0.43 0.00 -2.27 0.00 0.00 64.05 61.56 2qr3 n THR 56 Cb 0.17 -2.01 -0.03 0.00 -2.10 0.00 0.00 70.33 66.36 2qr3 n THR 56 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 2qr3 s SER 57 N -2.52 6.03 0.00 3.42 1.04 0.09 -4.90 113.70 116.85 2qr3 s SER 57 Ca 0.00 1.32 0.00 0.00 0.48 0.00 0.00 55.95 57.75 2qr3 s SER 57 Cb 0.00 -2.53 0.00 0.00 0.10 0.00 0.00 66.02 63.59 2qr3 s SER 57 CO 0.00 -1.59 0.00 0.59 0.98 0.00 0.00 173.24 173.22 2qr3 n ASN 63 N 9.78 0.00 0.00 7.02 3.02 -1.26 -5.18 115.26 128.64 2qr3 n ASN 63 Ca 0.21 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.76 2qr3 n ASN 63 Cb 0.47 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.64 2qr3 n ASN 63 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 2qr3 n GLU 64 N 0.34 0.27 -0.27 3.52 1.02 -1.26 -4.95 120.64 119.31 2qr3 n GLU 64 Ca 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 57.16 57.16 2qr3 n GLU 64 Cb 0.00 0.00 0.15 0.00 -0.02 0.00 0.00 31.44 31.57 2qr3 n GLU 64 CO 0.00 0.00 0.00 0.78 1.18 0.00 0.00 177.13 179.09 2qr3 h GLY 65 N 0.00 1.17 1.06 0.62 0.00 -0.73 -2.23 103.07 102.95 2qr3 h GLY 65 Ca 0.00 -0.28 -0.08 0.00 0.00 0.00 0.00 47.33 46.97 2qr3 h GLY 65 CO 0.00 0.11 0.04 1.41 0.00 0.00 0.00 176.54 178.10 2qr3 h LEU 66 N 0.72 1.00 -0.22 3.11 3.38 -1.91 0.98 115.31 122.36 2qr3 h LEU 66 Ca 0.37 -0.29 0.04 0.00 0.09 0.00 0.00 57.88 58.09 2qr3 h LEU 66 Cb 0.34 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 40.78 2qr3 h LEU 66 CO -0.24 1.04 -0.03 0.15 0.09 0.00 0.00 178.44 179.44 2qr3 h PHE 67 N 0.93 -0.08 -0.27 1.13 3.57 -1.86 -1.82 116.94 118.54 2qr3 h PHE 67 Ca 0.17 0.02 -0.10 0.00 3.53 0.00 0.00 57.97 61.59 2qr3 h PHE 67 Cb 0.50 0.07 -0.01 0.00 2.79 0.00 0.00 35.95 39.30 2qr3 h PHE 67 CO 0.04 -0.07 -0.26 -1.49 -2.23 0.00 0.00 178.31 174.30 2qr3 h TRP 68 N 0.03 0.60 -0.61 0.41 4.06 -1.06 -1.62 115.95 117.75 2qr3 h TRP 68 Ca 0.11 -0.13 0.04 0.00 2.06 0.00 0.00 58.89 60.97 2qr3 h TRP 68 Cb 0.15 -0.14 -0.05 0.00 -1.00 0.00 0.00 29.16 28.12 2qr3 h TRP 68 CO -0.21 0.74 0.36 1.25 -3.56 0.00 0.00 178.44 177.01 2qr3 h LEU 69 N 0.46 0.55 -0.51 -4.49 5.85 -0.61 -0.97 115.31 115.60 2qr3 h LEU 69 Ca 0.07 0.02 -0.10 0.00 0.84 0.00 0.00 57.88 58.70 2qr3 h LEU 69 Cb 0.70 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.61 2qr3 h LEU 69 CO 0.05 0.38 -0.09 -0.74 -0.34 0.00 0.00 178.44 177.70 2qr3 h HIS 70 N 0.68 1.07 -0.31 1.25 2.76 -0.74 -1.13 115.15 118.73 2qr3 h HIS 70 Ca 0.26 -0.22 -0.18 0.00 -2.20 0.00 0.00 60.37 58.03 2qr3 h HIS 70 Cb 0.09 -0.26 -0.00 0.00 1.55 0.00 0.00 27.41 28.79 2qr3 h HIS 70 CO -0.07 1.01 -0.50 0.93 -1.30 0.00 0.00 177.93 178.00 2qr3 h GLU 71 N 0.82 0.89 -0.31 5.26 4.39 -1.04 -0.30 114.58 124.28 2qr3 h GLU 71 Ca 0.13 -0.54 -0.00 0.00 0.34 0.00 0.00 59.36 59.29 2qr3 h GLU 71 Cb 0.64 0.05 -0.02 0.00 -0.10 0.00 0.00 28.75 29.33 2qr3 h GLU 71 CO 0.04 1.18 0.19 0.82 -1.16 0.00 0.00 179.01 180.08 2qr3 h ILE 72 N 0.68 1.11 0.00 3.13 2.04 -1.08 -2.78 117.51 120.61 2qr3 h ILE 72 Ca 0.02 -0.27 -0.06 0.00 1.00 0.00 0.00 64.86 65.56 2qr3 h ILE 72 Cb 1.11 0.72 -0.01 0.00 -0.74 0.00 0.00 36.82 37.91 2qr3 h ILE 72 CO 0.11 0.11 -0.27 0.11 0.00 0.00 0.00 178.15 178.22 2qr3 h LYS 73 N 0.40 0.00 -0.63 2.37 1.79 -0.96 0.11 116.57 119.65 2qr3 h LYS 73 Ca 0.11 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.58 2qr3 h LYS 73 Cb 0.02 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 30.64 2qr3 h LYS 73 CO -0.02 0.27 0.40 -0.09 -1.08 0.00 0.00 179.45 178.93 2qr3 h ARG 74 N 0.00 0.84 0.06 3.15 2.43 -0.77 -3.08 114.38 117.02 2qr3 h ARG 74 Ca -0.00 -0.06 -0.34 0.00 -0.81 0.00 0.00 59.98 58.76 2qr3 h ARG 74 Cb 0.58 -0.18 -0.04 0.00 -0.42 0.00 0.00 29.97 29.91 2qr3 h ARG 74 CO 0.04 0.58 -1.96 0.94 -1.51 0.00 0.00 179.97 178.06 2qr3 n GLN 75 N -4.62 0.70 -3.68 0.20 -0.06 -1.06 -4.66 117.38 104.20 2qr3 n GLN 75 Ca 0.05 0.25 -0.27 0.00 -2.00 0.00 0.00 57.00 55.02 2qr3 n GLN 75 Cb 0.04 -1.71 -0.10 0.00 -4.06 0.00 0.00 30.24 24.40 2qr3 n GLN 75 CO 0.00 0.00 0.00 0.66 -0.20 0.00 0.00 177.06 177.52 2qr3 n TYR 76 N -3.27 3.05 0.07 3.69 4.01 0.36 -4.96 117.16 120.12 2qr3 n TYR 76 Ca -0.28 -4.18 0.10 0.00 -0.16 0.00 0.00 57.90 53.39 2qr3 n TYR 76 Cb 1.05 -0.55 0.57 0.00 -0.31 0.00 0.00 39.34 40.10 2qr3 n TYR 76 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 2qr3 h ARG 77 N 4.92 0.22 -0.44 -0.72 3.08 -1.76 -1.86 114.38 117.82 2qr3 h ARG 77 Ca 0.17 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.21 2qr3 h ARG 77 Cb 0.73 -0.05 0.00 0.00 0.08 0.00 0.00 29.97 30.73 2qr3 h ARG 77 CO 0.73 0.15 0.00 -0.25 -1.07 0.00 0.00 179.97 179.53 2qr3 n ASP 78 N -4.48 3.56 -4.61 7.04 8.00 -1.26 -4.91 116.55 119.89 2qr3 n ASP 78 Ca 0.04 -2.00 -0.43 0.00 0.71 0.00 0.00 54.79 53.12 2qr3 n ASP 78 Cb 0.25 -0.28 -0.04 0.00 -0.02 0.00 0.00 41.12 41.03 2qr3 n ASP 78 CO 0.00 0.00 0.00 -0.22 -0.39 0.00 0.00 177.20 176.59 2qr3 s LEU 79 N -1.43 4.00 0.24 0.64 2.96 -0.70 -5.00 118.68 119.39 2qr3 s LEU 79 Ca 0.40 0.64 -0.31 0.00 -0.22 0.00 0.00 54.13 54.65 2qr3 s LEU 79 Cb 0.23 -3.27 -0.11 0.00 0.50 0.00 0.00 46.19 43.54 2qr3 s LEU 79 CO 0.32 -0.83 1.55 -2.84 -1.32 0.00 0.00 176.35 173.23 2qr3 s PRO 80 N 3.44 4.19 -0.15 0.98 0.02 -1.26 -4.93 135.00 137.29 2qr3 s PRO 80 Ca 0.38 2.44 0.02 0.00 0.02 0.00 0.00 61.00 63.87 2qr3 s PRO 80 Cb -0.12 -3.09 0.01 0.00 0.02 0.00 0.00 34.50 31.32 2qr3 s PRO 80 CO 0.18 -0.57 -0.21 0.08 -0.33 0.00 0.00 177.00 176.15 2qr3 s VAL 81 N 0.40 2.00 -0.20 3.83 1.01 -1.26 -1.62 120.40 124.55 2qr3 s VAL 81 Ca 0.65 -0.93 -0.05 0.00 0.00 0.00 0.00 61.98 61.65 2qr3 s VAL 81 Cb -0.45 -1.78 -0.03 0.00 0.00 0.00 0.00 36.38 34.12 2qr3 s VAL 81 CO 0.41 0.54 0.00 -0.69 0.00 0.00 0.00 175.10 175.35 2qr3 s VAL 82 N 0.95 4.01 0.26 2.92 1.01 0.30 -0.40 120.40 129.45 2qr3 s VAL 82 Ca -0.04 -0.30 -0.26 0.00 0.00 0.00 0.00 61.98 61.39 2qr3 s VAL 82 Cb -0.15 -2.81 -0.09 0.00 0.00 0.00 0.00 36.38 33.33 2qr3 s VAL 82 CO -0.05 0.43 0.88 -0.76 0.00 0.00 0.00 175.10 175.61 2qr3 s LEU 83 N 0.90 4.45 -0.28 3.92 1.43 -0.68 -0.52 118.68 127.90 2qr3 s LEU 83 Ca 0.01 1.76 -0.01 0.00 -1.03 0.00 0.00 54.13 54.86 2qr3 s LEU 83 Cb -0.14 -3.75 0.04 0.00 0.03 0.00 0.00 46.19 42.37 2qr3 s LEU 83 CO 0.02 0.04 -0.04 0.12 0.23 0.00 0.00 176.35 176.72 2qr3 s PHE 84 N -1.44 3.18 -0.04 0.29 5.36 0.45 -0.97 117.98 124.81 2qr3 s PHE 84 Ca 0.45 -1.79 0.04 0.00 -0.96 0.00 0.00 56.93 54.66 2qr3 s PHE 84 Cb -0.21 -2.07 -0.00 0.00 -0.34 0.00 0.00 43.02 40.41 2qr3 s PHE 84 CO 0.25 -0.78 -0.15 -0.08 -1.46 0.00 0.00 175.22 173.00 2qr3 s THR 85 N 1.27 1.31 0.74 0.12 -1.32 -0.27 -1.22 115.64 116.27 2qr3 s THR 85 Ca -0.03 -0.64 -0.14 0.00 -1.21 0.00 0.00 61.69 59.67 2qr3 s THR 85 Cb -0.19 -1.14 0.05 0.00 -1.51 0.00 0.00 72.50 69.72 2qr3 s THR 85 CO -0.03 0.38 1.16 0.00 -2.21 0.00 0.00 174.62 173.93 2qr3 s ALA 86 N 0.15 2.13 0.44 11.08 0.00 -1.26 0.66 121.76 134.95 2qr3 s ALA 86 Ca -0.05 0.69 0.16 0.00 0.00 0.00 0.00 51.96 52.76 2qr3 s ALA 86 Cb -0.12 -3.41 1.08 0.00 0.00 0.00 0.00 23.12 20.67 2qr3 s ALA 86 CO 0.02 -1.84 1.95 1.88 0.00 0.00 0.00 175.76 177.77 2qr3 h TYR 87 N -0.53 0.42 0.00 0.00 -1.99 -1.95 -0.73 116.97 112.19 2qr3 h TYR 87 Ca -0.46 0.01 0.00 0.00 2.00 0.00 0.00 58.73 60.28 2qr3 h TYR 87 Cb 1.27 -0.13 0.00 0.00 2.00 0.00 0.00 36.73 39.87 2qr3 h TYR 87 CO 0.50 0.17 0.00 0.00 -0.00 0.00 0.00 178.16 178.84 2qr3 n ALA 88 N -2.53 1.53 -0.64 3.88 0.00 -1.26 -2.41 120.51 119.08 2qr3 n ALA 88 Ca 0.12 0.08 0.07 0.00 0.00 0.00 0.00 53.44 53.72 2qr3 n ALA 88 Cb 0.48 -1.34 0.19 0.00 0.00 0.00 0.00 19.45 18.79 2qr3 n ALA 88 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 2qr3 n ASP 89 N -2.11 3.28 0.25 0.00 8.00 -0.29 -4.76 116.55 120.92 2qr3 n ASP 89 Ca 0.02 -2.59 0.08 0.00 0.71 0.00 0.00 54.79 53.01 2qr3 n ASP 89 Cb 0.18 -0.38 0.63 0.00 -0.02 0.00 0.00 41.12 41.52 2qr3 n ASP 89 CO 0.00 0.00 0.00 0.16 -0.39 0.00 0.00 177.20 176.97 2qr3 h ILE 90 N 1.59 0.96 -0.83 0.53 3.07 -1.44 -0.30 117.51 121.09 2qr3 h ILE 90 Ca 0.00 -0.27 0.01 0.00 1.55 0.00 0.00 64.86 66.14 2qr3 h ILE 90 Cb 1.09 1.15 -0.04 0.00 -0.27 0.00 0.00 36.82 38.75 2qr3 h ILE 90 CO 0.11 0.08 0.54 -2.24 -1.05 0.00 0.00 178.15 175.59 2qr3 h ASP 91 N 0.00 0.97 0.34 2.16 2.03 -1.85 -0.73 116.42 119.34 2qr3 h ASP 91 Ca -0.00 -0.03 -0.13 0.00 -0.73 0.00 0.00 57.03 56.13 2qr3 h ASP 91 Cb 0.15 -0.24 -0.01 0.00 -0.83 0.00 0.00 39.33 38.39 2qr3 h ASP 91 CO 0.01 0.71 -0.54 -0.07 -1.03 0.00 0.00 179.24 178.32 2qr3 h LEU 92 N 1.13 0.24 -0.44 0.15 3.38 -1.44 -1.73 115.31 116.61 2qr3 h LEU 92 Ca 0.30 -0.13 -0.05 0.00 0.09 0.00 0.00 57.88 58.10 2qr3 h LEU 92 Cb -0.11 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 40.55 2qr3 h LEU 92 CO -0.06 0.74 0.08 0.00 0.09 0.00 0.00 178.44 179.28 2qr3 h ALA 93 N 1.27 0.59 -0.66 1.53 0.00 -0.99 0.10 119.26 121.10 2qr3 h ALA 93 Ca 0.00 -0.22 -0.00 0.00 0.00 0.00 0.00 54.91 54.69 2qr3 h ALA 93 Cb 1.01 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 18.60 2qr3 h ALA 93 CO 0.08 0.30 0.41 0.28 0.00 0.00 0.00 179.25 180.32 2qr3 h VAL 94 N 0.59 1.18 -0.76 0.00 2.07 -1.06 -1.13 116.25 117.15 2qr3 h VAL 94 Ca 0.13 -0.38 -0.01 0.00 0.82 0.00 0.00 66.70 67.26 2qr3 h VAL 94 Cb 0.37 0.26 -0.04 0.00 -1.52 0.00 0.00 31.29 30.36 2qr3 h VAL 94 CO 0.01 0.19 0.43 -0.09 0.02 0.00 0.00 177.57 178.12 2qr3 h ARG 95 N 0.89 1.05 -0.52 1.57 2.43 -1.01 -2.15 114.38 116.64 2qr3 h ARG 95 Ca 0.24 -0.11 0.08 0.00 -0.81 0.00 0.00 59.98 59.38 2qr3 h ARG 95 Cb -0.05 -0.21 -0.07 0.00 -0.42 0.00 0.00 29.97 29.22 2qr3 h ARG 95 CO -0.05 0.76 0.14 0.78 -1.51 0.00 0.00 179.97 180.10 2qr3 h GLY 96 N 1.10 0.67 0.73 2.80 0.00 0.38 -0.65 103.07 108.10 2qr3 h GLY 96 Ca 0.27 -0.06 0.04 0.00 0.00 0.00 0.00 47.33 47.58 2qr3 h GLY 96 CO -0.05 -0.04 0.19 -2.22 0.00 0.00 0.00 176.54 174.42 2qr3 h ILE 97 N 0.30 0.94 -0.42 2.60 1.08 -0.77 -0.21 117.51 121.02 2qr3 h ILE 97 Ca 0.26 -0.13 0.07 0.00 -0.39 0.00 0.00 64.86 64.67 2qr3 h ILE 97 Cb 0.33 0.52 -0.02 0.00 -3.07 0.00 0.00 36.82 34.58 2qr3 h ILE 97 CO -0.30 0.07 0.28 0.11 -0.69 0.00 0.00 178.15 177.62 2qr3 h LYS 98 N 0.38 0.24 -0.66 2.37 1.57 -0.73 -2.08 116.57 117.66 2qr3 h LYS 98 Ca 0.19 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.95 2qr3 h LYS 98 Cb 0.12 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 32.38 2qr3 h LYS 98 CO -0.15 0.16 0.00 0.39 -0.57 0.00 0.00 179.45 179.28 2qr3 n GLU 99 N -4.47 2.56 0.00 3.15 1.02 -0.33 -4.93 120.64 117.65 2qr3 n GLU 99 Ca 0.06 -2.43 0.00 0.00 -0.02 0.00 0.00 57.16 54.77 2qr3 n GLU 99 Cb 0.31 -1.53 0.00 0.00 -0.02 0.00 0.00 31.44 30.20 2qr3 n GLU 99 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2qr3 n GLY 100 N 1.58 0.94 3.71 0.62 0.00 -0.42 -4.95 105.19 106.67 2qr3 n GLY 100 Ca 0.23 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.85 2qr3 n GLY 100 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2qr3 n ALA 101 N -1.23 1.34 0.08 4.61 0.00 -0.22 -4.86 120.51 120.23 2qr3 n ALA 101 Ca 0.00 0.20 -0.07 0.00 0.00 0.00 0.00 53.44 53.57 2qr3 n ALA 101 Cb 0.00 -2.29 0.06 0.00 0.00 0.00 0.00 19.45 17.23 2qr3 n ALA 101 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.50 178.27 2qr3 h SER 102 N 1.79 0.30 -5.59 0.00 0.02 -1.07 -3.41 113.55 105.59 2qr3 h SER 102 Ca -0.49 -0.20 0.24 0.00 -0.84 0.00 0.00 61.79 60.51 2qr3 h SER 102 Cb 1.30 -0.09 -0.06 0.00 0.14 0.00 0.00 62.40 63.69 2qr3 h SER 102 CO 0.58 0.91 0.71 -0.62 -1.14 0.00 0.00 176.83 177.28 2qr3 s ASP 103 N -6.92 -0.02 0.05 3.07 -1.08 -1.24 -5.03 116.67 105.50 2qr3 s ASP 103 Ca -0.04 -0.43 -0.05 0.00 -0.52 0.00 0.00 52.55 51.51 2qr3 s ASP 103 Cb 0.11 0.34 -0.02 0.00 -1.46 0.00 0.00 42.92 41.90 2qr3 s ASP 103 CO 0.81 -0.67 0.09 0.72 0.52 0.00 0.00 175.17 176.64 2qr3 s PHE 104 N -2.26 0.26 -0.05 -5.34 -0.71 -1.26 -1.69 117.98 106.93 2qr3 s PHE 104 Ca 0.22 -0.64 0.03 0.00 -1.04 0.00 0.00 56.93 55.50 2qr3 s PHE 104 Cb -0.01 -0.18 0.01 0.00 -1.21 0.00 0.00 43.02 41.63 2qr3 s PHE 104 CO 0.02 -0.40 -0.14 0.08 -1.34 0.00 0.00 175.22 173.44 2qr3 s VAL 105 N -3.12 1.24 0.14 -2.49 1.01 -0.14 -4.94 120.40 112.10 2qr3 s VAL 105 Ca -0.01 -0.57 -0.11 0.00 0.00 0.00 0.00 61.98 61.29 2qr3 s VAL 105 Cb 0.02 -1.10 -0.07 0.00 0.00 0.00 0.00 36.38 35.23 2qr3 s VAL 105 CO -0.07 0.37 0.49 -0.69 0.00 0.00 0.00 175.10 175.20 2qr3 s VAL 106 N 0.37 4.97 -0.06 2.92 1.01 -1.26 -1.11 120.40 127.24 2qr3 s VAL 106 Ca -0.10 0.58 -0.02 0.00 0.00 0.00 0.00 61.98 62.45 2qr3 s VAL 106 Cb -0.14 -3.67 -0.04 0.00 0.00 0.00 0.00 36.38 32.53 2qr3 s VAL 106 CO 0.03 0.18 0.06 -0.54 0.00 0.00 0.00 175.10 174.83 2qr3 s LYS 107 N -2.16 3.09 0.30 2.72 1.02 0.21 -2.87 119.74 122.06 2qr3 s LYS 107 Ca 0.38 -0.39 -0.29 0.00 0.02 0.00 0.00 55.97 55.69 2qr3 s LYS 107 Cb -0.14 -2.89 -0.10 0.00 -0.52 0.00 0.00 37.83 34.18 2qr3 s LYS 107 CO 0.19 0.70 1.38 -1.25 -0.92 0.00 0.00 175.35 175.45 2qr3 s PRO 108 N -1.24 4.30 0.52 -1.68 0.04 -1.26 -3.20 135.00 132.48 2qr3 s PRO 108 Ca 0.17 2.28 -0.01 0.00 0.04 0.00 0.00 61.00 63.49 2qr3 s PRO 108 Cb -0.12 -3.08 0.01 0.00 0.04 0.00 0.00 34.50 31.36 2qr3 s PRO 108 CO 0.07 -0.32 0.76 1.67 0.04 0.00 0.00 177.00 179.22 2qr3 s TRP 109 N -0.67 3.11 -0.18 0.56 -2.14 -1.14 -5.08 118.94 113.41 2qr3 s TRP 109 Ca 0.53 0.26 -0.10 0.00 2.66 0.00 0.00 56.10 59.45 2qr3 s TRP 109 Cb -0.41 -2.56 -0.05 0.00 -3.10 0.00 0.00 33.47 27.35 2qr3 s TRP 109 CO 0.50 -0.64 0.15 0.34 -2.66 0.00 0.00 176.95 174.64 2qr3 s ASP 110 N -4.31 6.27 0.16 -2.66 2.15 -1.26 -5.02 116.67 112.00 2qr3 s ASP 110 Ca 0.52 0.31 -0.16 0.00 0.43 0.00 0.00 52.55 53.65 2qr3 s ASP 110 Cb -0.10 -2.10 0.02 0.00 -0.30 0.00 0.00 42.92 40.44 2qr3 s ASP 110 CO 0.40 0.21 1.82 0.78 -0.17 0.00 0.00 175.17 178.21 2qr3 h ASN 111 N 6.37 0.48 -0.42 -0.34 2.35 -1.99 -0.37 115.58 121.67 2qr3 h ASN 111 Ca -0.43 -0.01 -0.14 0.00 -0.55 0.00 0.00 56.30 55.16 2qr3 h ASN 111 Cb 1.17 -0.12 -0.01 0.00 0.05 0.00 0.00 38.32 39.41 2qr3 h ASN 111 CO 0.73 0.35 -0.28 -0.61 -1.65 0.00 0.00 177.43 175.97 2qr3 h GLN 112 N 0.57 0.93 -0.93 0.81 5.75 -2.00 -2.48 115.11 117.75 2qr3 h GLN 112 Ca 0.15 -0.44 0.02 0.00 -0.15 0.00 0.00 58.65 58.23 2qr3 h GLN 112 Cb -0.06 -0.01 -0.05 0.00 1.07 0.00 0.00 27.48 28.43 2qr3 h GLN 112 CO -0.03 1.10 0.62 -0.22 -2.65 0.00 0.00 178.83 177.64 2qr3 h LYS 113 N 0.75 1.20 -0.06 1.69 3.64 -1.94 -0.91 116.57 120.94 2qr3 h LYS 113 Ca 0.08 -0.07 -0.00 0.00 -1.27 0.00 0.00 60.65 59.39 2qr3 h LYS 113 Cb 0.87 -0.27 -0.00 0.00 -0.41 0.00 0.00 32.23 32.41 2qr3 h LYS 113 CO 0.08 0.80 0.04 1.25 -2.27 0.00 0.00 179.45 179.34 2qr3 h LEU 114 N 1.24 0.07 -0.27 5.20 5.85 -0.93 -0.30 115.31 126.17 2qr3 h LEU 114 Ca 0.35 -0.05 -0.00 0.00 0.84 0.00 0.00 57.88 59.02 2qr3 h LEU 114 Cb -0.10 -0.02 -0.01 0.00 0.37 0.00 0.00 40.66 40.90 2qr3 h LEU 114 CO -0.09 0.10 0.17 0.25 -0.34 0.00 0.00 178.44 178.52 2qr3 h LEU 115 N 0.04 0.32 -0.61 2.25 5.85 -1.22 -2.32 115.31 119.61 2qr3 h LEU 115 Ca 0.02 -0.05 -0.02 0.00 0.84 0.00 0.00 57.88 58.68 2qr3 h LEU 115 Cb 0.04 -0.08 -0.03 0.00 0.37 0.00 0.00 40.66 40.96 2qr3 h LEU 115 CO -0.00 0.27 0.31 -0.33 -0.34 0.00 0.00 178.44 178.35 2qr3 h GLU 116 N 0.35 0.88 -0.81 1.25 5.08 -0.96 0.13 114.58 120.49 2qr3 h GLU 116 Ca 0.10 -0.12 0.02 0.00 -1.00 0.00 0.00 59.36 58.36 2qr3 h GLU 116 Cb 0.01 -0.16 -0.04 0.00 0.50 0.00 0.00 28.75 29.05 2qr3 h GLU 116 CO -0.02 0.69 0.53 1.15 -1.00 0.00 0.00 179.01 180.36 2qr3 h THR 117 N 0.84 1.17 -0.10 1.13 2.02 -0.94 -0.41 112.91 116.62 2qr3 h THR 117 Ca 0.21 -0.36 -0.14 0.00 0.77 0.00 0.00 66.41 66.89 2qr3 h THR 117 Cb 0.09 0.02 0.01 0.00 -1.74 0.00 0.00 68.15 66.53 2qr3 h THR 117 CO -0.03 0.19 -0.50 -0.07 0.37 0.00 0.00 175.52 175.49 2qr3 h LEU 118 N 1.06 0.61 -0.35 2.58 3.38 -0.82 -0.42 115.31 121.34 2qr3 h LEU 118 Ca 0.31 -0.64 0.02 0.00 0.09 0.00 0.00 57.88 57.65 2qr3 h LEU 118 Cb -0.07 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 40.48 2qr3 h LEU 118 CO -0.09 1.16 0.19 -0.07 0.09 0.00 0.00 178.44 179.72 2qr3 h LEU 119 N 0.11 0.30 -0.70 1.67 3.38 -0.69 -1.33 115.31 118.05 2qr3 h LEU 119 Ca -0.03 0.01 0.02 0.00 0.09 0.00 0.00 57.88 57.97 2qr3 h LEU 119 Cb 1.14 -0.05 -0.04 0.00 0.09 0.00 0.00 40.66 41.80 2qr3 h LEU 119 CO 0.10 0.22 0.45 -1.13 0.09 0.00 0.00 178.44 178.17 2qr3 h ASN 120 N 0.39 0.75 -0.30 -0.43 -1.24 -1.02 -0.03 115.58 113.72 2qr3 h ASN 120 Ca 0.14 -0.01 -0.05 0.00 0.71 0.00 0.00 56.30 57.09 2qr3 h ASN 120 Cb 0.02 -0.17 -0.02 0.00 0.73 0.00 0.00 38.32 38.88 2qr3 h ASN 120 CO -0.08 0.53 0.03 0.00 -1.29 0.00 0.00 177.43 176.62 2qr3 h ALA 121 N 1.28 1.32 -0.00 1.57 0.00 -0.70 -1.90 119.26 120.84 2qr3 h ALA 121 Ca 0.27 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.98 2qr3 h ALA 121 Cb -0.03 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.60 2qr3 h ALA 121 CO -0.09 0.47 -0.18 0.00 0.00 0.00 0.00 179.25 179.45 2qr3 n ALA 122 N -2.47 2.78 -2.11 0.00 0.00 -0.54 -3.99 120.51 114.19 2qr3 n ALA 122 Ca 0.02 -0.20 -0.25 0.00 0.00 0.00 0.00 53.44 53.01 2qr3 n ALA 122 Cb 0.24 -1.34 0.02 0.00 0.00 0.00 0.00 19.45 18.37 2qr3 n ALA 122 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 2qr3 n SER 123 N -1.45 4.91 -4.88 0.00 7.64 -0.06 -4.99 113.62 114.78 2qr3 n SER 123 Ca 0.07 -3.74 -0.31 0.00 1.01 0.00 0.00 58.87 55.90 2qr3 n SER 123 Cb 0.33 -0.37 -0.05 0.00 -1.01 0.00 0.00 64.21 63.11 2qr3 n SER 123 CO 0.00 0.00 0.00 -1.10 -3.01 0.00 0.00 175.04 170.93 2qr3 s GLN 124 N -3.59 3.74 0.00 1.43 -1.52 -1.19 -4.92 119.66 113.61 2qr3 s GLN 124 Ca 0.50 0.17 0.00 0.00 -1.95 0.00 0.00 55.36 54.08 2qr3 s GLN 124 Cb 0.41 -2.68 0.00 0.00 -0.22 0.00 0.00 33.01 30.52 2qr3 s GLN 124 CO -0.01 0.32 0.35 0.00 -0.25 0.00 0.00 175.29 175.70