#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cqb s SER -5 N 0.00 0.80 -0.01 1.61 0.01 -1.26 -5.16 113.70 109.69 2cqb s SER -5 Ca 0.00 -0.51 -0.28 0.00 1.31 0.00 0.00 55.95 56.47 2cqb s SER -5 Cb 0.00 0.03 0.09 0.00 0.21 0.00 0.00 66.02 66.35 2cqb s SER -5 CO 0.00 -0.19 0.79 -0.44 0.41 0.00 0.00 173.24 173.81 2cqb s SER -4 N -1.46 -0.49 0.00 2.44 0.01 -1.26 -5.10 113.70 107.84 2cqb s SER -4 Ca -0.09 0.25 0.00 0.00 1.31 0.00 0.00 55.95 57.42 2cqb s SER -4 Cb -0.09 0.46 0.00 0.00 0.21 0.00 0.00 66.02 66.60 2cqb s SER -4 CO 0.00 -0.65 0.00 0.61 0.41 0.00 0.00 173.24 173.61 2cqb n GLY -3 N 0.20 -1.80 3.04 3.44 0.00 -1.26 -5.10 105.19 103.71 2cqb n GLY -3 Ca -0.14 0.77 -0.34 0.00 0.00 0.00 0.00 46.02 46.32 2cqb n GLY -3 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2cqb s SER -2 N 0.00 5.38 -0.03 1.61 0.01 -1.26 -5.06 113.70 114.36 2cqb s SER -2 Ca 0.00 -3.47 0.07 0.00 1.31 0.00 0.00 55.95 53.86 2cqb s SER -2 Cb 0.00 -1.81 -0.02 0.00 0.21 0.00 0.00 66.02 64.40 2cqb s SER -2 CO 0.00 -0.21 -0.25 -0.94 0.41 0.00 0.00 173.24 172.25 2cqb s SER -1 N -0.25 2.93 0.00 2.44 1.04 -1.26 -4.97 113.70 113.63 2cqb s SER -1 Ca 0.23 -0.46 0.00 0.00 0.48 0.00 0.00 55.95 56.20 2cqb s SER -1 Cb -0.12 -0.48 0.00 0.00 0.10 0.00 0.00 66.02 65.52 2cqb s SER -1 CO -0.10 0.28 0.00 0.61 0.98 0.00 0.00 173.24 175.01 2cqb n GLY 0 N 2.63 0.79 0.89 7.32 0.00 -1.26 -5.12 105.19 110.44 2cqb n GLY 0 Ca -0.16 -0.49 -0.01 0.00 0.00 0.00 0.00 46.02 45.36 2cqb n GLY 0 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 2cqb n MET 1 N 0.00 0.04 -1.47 1.61 0.00 -1.26 -5.04 117.12 110.99 2cqb n MET 1 Ca 0.00 0.02 -0.51 0.00 -0.00 0.00 0.00 57.70 57.21 2cqb n MET 1 Cb 0.00 -0.37 -0.04 0.00 0.00 0.00 0.00 33.22 32.81 2cqb n MET 1 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 2cqb n ALA 2 N -3.11 -2.49 0.39 -5.12 0.00 -1.26 -4.83 120.51 104.10 2cqb n ALA 2 Ca -0.01 0.48 0.14 0.00 0.00 0.00 0.00 53.44 54.05 2cqb n ALA 2 Cb 0.04 -1.76 0.46 0.00 0.00 0.00 0.00 19.45 18.20 2cqb n ALA 2 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2cqb h THR 3 N 1.88 0.00 -3.32 0.00 1.03 -2.02 -3.39 112.91 107.09 2cqb h THR 3 Ca -0.37 -0.51 -0.77 0.00 -0.01 0.00 0.00 66.41 64.75 2cqb h THR 3 Cb 1.41 1.42 -0.24 0.00 -1.07 0.00 0.00 68.15 69.67 2cqb h THR 3 CO 0.62 0.00 -0.08 -0.89 -0.01 0.00 0.00 175.52 175.15 2cqb s THR 4 N -3.34 5.32 -0.56 0.00 2.01 -1.26 -4.90 115.64 112.90 2cqb s THR 4 Ca 0.05 -1.80 -0.00 0.00 0.31 0.00 0.00 61.69 60.25 2cqb s THR 4 Cb 0.09 -4.40 0.49 0.00 0.01 0.00 0.00 72.50 68.69 2cqb s THR 4 CO 0.53 -0.95 1.98 0.29 -0.69 0.00 0.00 174.62 175.79 2cqb n LYS 5 N 4.89 2.45 -0.08 4.92 4.01 -1.26 -4.35 118.16 128.75 2cqb n LYS 5 Ca -0.04 -3.00 -0.20 0.00 -0.51 0.00 0.00 58.31 54.57 2cqb n LYS 5 Cb 0.43 -2.17 -0.13 0.00 -0.51 0.00 0.00 35.03 32.64 2cqb n LYS 5 CO 0.00 0.00 0.00 0.54 -1.11 0.00 0.00 177.40 176.83 2cqb n ARG 6 N -0.85 0.69 -2.89 1.97 1.74 -1.26 -4.35 116.66 111.71 2cqb n ARG 6 Ca 0.58 0.21 -0.43 0.00 -0.77 0.00 0.00 57.85 57.44 2cqb n ARG 6 Cb 0.95 -1.60 -0.05 0.00 -1.02 0.00 0.00 32.46 30.75 2cqb n ARG 6 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 2cqb s VAL 7 N -2.53 4.62 0.03 1.55 1.01 -1.26 -1.20 120.40 122.61 2cqb s VAL 7 Ca -0.30 0.85 -0.01 0.00 0.00 0.00 0.00 61.98 62.52 2cqb s VAL 7 Cb 0.08 -4.32 -0.04 0.00 0.00 0.00 0.00 36.38 32.11 2cqb s VAL 7 CO 0.66 -0.61 0.19 -0.76 0.00 0.00 0.00 175.10 174.59 2cqb s LEU 8 N 3.39 4.33 -0.20 3.92 1.43 0.44 -2.91 118.68 129.09 2cqb s LEU 8 Ca 0.34 0.29 -0.05 0.00 -1.03 0.00 0.00 54.13 53.68 2cqb s LEU 8 Cb -0.12 -2.80 -0.03 0.00 0.03 0.00 0.00 46.19 43.28 2cqb s LEU 8 CO 0.21 0.21 0.00 -0.47 0.23 0.00 0.00 176.35 176.53 2cqb s TYR 9 N -1.43 3.06 -0.10 0.29 6.14 0.11 -1.13 117.35 124.29 2cqb s TYR 9 Ca 0.32 -0.39 0.01 0.00 0.64 0.00 0.00 57.07 57.64 2cqb s TYR 9 Cb -0.13 -2.08 -0.02 0.00 0.42 0.00 0.00 41.96 40.16 2cqb s TYR 9 CO 0.24 -0.19 -0.12 0.08 0.64 0.00 0.00 175.55 176.20 2cqb s VAL 10 N 0.90 3.18 0.32 3.14 1.01 -0.35 -1.42 120.40 127.19 2cqb s VAL 10 Ca 0.01 -0.64 0.03 0.00 0.00 0.00 0.00 61.98 61.38 2cqb s VAL 10 Cb -0.14 -2.31 -0.05 0.00 0.00 0.00 0.00 36.38 33.88 2cqb s VAL 10 CO 0.02 0.55 0.11 -0.83 0.00 0.00 0.00 175.10 174.94 2cqb s GLY 11 N -0.05 2.10 -1.24 4.51 0.00 0.11 -1.80 107.32 110.96 2cqb s GLY 11 Ca -0.02 -1.75 -0.02 0.00 0.00 0.00 0.00 44.72 42.92 2cqb s GLY 11 CO 0.04 -1.70 0.33 0.61 0.00 0.00 0.00 173.10 172.37 2cqb n GLY 12 N -0.65 -0.25 2.92 0.20 0.00 -1.05 -1.33 105.19 105.03 2cqb n GLY 12 Ca -0.02 -0.13 -0.23 0.00 0.00 0.00 0.00 46.02 45.65 2cqb n GLY 12 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2cqb n LEU 13 N -2.87 0.00 0.00 0.99 4.77 -1.13 -4.34 117.00 114.41 2cqb n LEU 13 Ca -0.12 -1.07 -0.16 0.00 -0.03 0.00 0.00 56.01 54.63 2cqb n LEU 13 Cb 0.61 -0.79 0.07 0.00 -2.33 0.00 0.00 43.42 40.97 2cqb n LEU 13 CO 0.32 -1.42 0.33 0.00 -1.33 0.00 0.00 177.39 175.29 2cqb n ALA 14 N -3.89 0.73 0.13 -1.18 0.00 -1.26 -4.89 120.51 110.15 2cqb n ALA 14 Ca -0.17 -1.61 0.06 0.00 0.00 0.00 0.00 53.44 51.72 2cqb n ALA 14 Cb 0.45 0.39 0.03 0.00 0.00 0.00 0.00 19.45 20.32 2cqb n ALA 14 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 2cqb h GLU 15 N 0.00 0.00 0.00 0.00 -0.00 -1.98 -3.27 114.58 109.32 2cqb h GLU 15 Ca -0.23 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.13 2cqb h GLU 15 Cb 0.97 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.72 2cqb h GLU 15 CO 0.30 0.26 -0.95 0.39 -0.00 0.00 0.00 179.01 179.00 2cqb n GLU 16 N -3.03 0.03 -2.58 1.06 1.02 -1.26 -4.93 120.64 110.94 2cqb n GLU 16 Ca -0.00 -0.01 -0.41 0.00 -0.02 0.00 0.00 57.16 56.72 2cqb n GLU 16 Cb 0.68 -1.50 -0.04 0.00 -0.02 0.00 0.00 31.44 30.55 2cqb n GLU 16 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 2cqb s VAL 17 N -3.02 4.05 0.37 2.62 1.01 -1.24 -4.87 120.40 119.33 2cqb s VAL 17 Ca 0.08 1.76 -0.09 0.00 0.00 0.00 0.00 61.98 63.73 2cqb s VAL 17 Cb 0.16 -4.12 0.04 0.00 0.00 0.00 0.00 36.38 32.45 2cqb s VAL 17 CO 0.84 0.30 0.65 0.47 0.00 0.00 0.00 175.10 177.36 2cqb n ASP 18 N 2.47 -1.87 -0.41 3.32 8.00 -1.26 -4.77 116.55 122.02 2cqb n ASP 18 Ca 0.02 -2.71 0.33 0.00 0.71 0.00 0.00 54.79 53.15 2cqb n ASP 18 Cb 0.47 3.24 0.61 0.00 -0.02 0.00 0.00 41.12 45.42 2cqb n ASP 18 CO 0.00 0.00 0.00 -2.24 -0.39 0.00 0.00 177.20 174.57 2cqb h ASP 19 N 1.96 0.30 0.64 -2.24 2.03 -1.97 0.23 116.42 117.37 2cqb h ASP 19 Ca -0.30 0.13 -0.03 0.00 -0.73 0.00 0.00 57.03 56.10 2cqb h ASP 19 Cb 1.20 0.11 0.01 0.00 -0.83 0.00 0.00 39.33 39.82 2cqb h ASP 19 CO 0.40 -0.14 -0.31 0.11 -1.03 0.00 0.00 179.24 178.27 2cqb h LYS 20 N 0.15 -0.83 -0.18 4.15 6.56 -1.97 0.18 116.57 124.63 2cqb h LYS 20 Ca 0.77 0.06 0.03 0.00 -1.06 0.00 0.00 60.65 60.45 2cqb h LYS 20 Cb 2.31 0.19 -0.03 0.00 -0.57 0.00 0.00 32.23 34.13 2cqb h LYS 20 CO -0.42 -0.52 -0.02 0.28 -2.06 0.00 0.00 179.45 176.71 2cqb h VAL 21 N -1.16 0.85 -0.42 0.50 2.07 -1.31 -1.56 116.25 115.22 2cqb h VAL 21 Ca -0.09 -0.01 -0.03 0.00 0.82 0.00 0.00 66.70 67.39 2cqb h VAL 21 Cb 0.69 0.82 -0.02 0.00 -1.52 0.00 0.00 31.29 31.26 2cqb h VAL 21 CO 0.14 0.01 0.14 -0.07 0.02 0.00 0.00 177.57 177.81 2cqb h LEU 22 N 0.03 0.56 -0.29 2.57 3.38 -0.72 0.09 115.31 120.94 2cqb h LEU 22 Ca 0.08 -0.07 -0.01 0.00 0.09 0.00 0.00 57.88 57.97 2cqb h LEU 22 Cb 0.11 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.71 2cqb h LEU 22 CO -0.16 0.54 0.15 -0.74 0.09 0.00 0.00 178.44 178.31 2cqb h HIS 23 N 0.61 0.41 -0.00 1.13 2.76 0.12 -0.72 115.15 119.45 2cqb h HIS 23 Ca 0.14 -0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.30 2cqb h HIS 23 Cb 0.18 -0.13 0.00 0.00 1.55 0.00 0.00 27.41 29.01 2cqb h HIS 23 CO 0.01 0.36 -0.04 0.00 -1.30 0.00 0.00 177.93 176.96 2cqb n ALA 24 N -2.23 2.48 0.64 5.26 0.00 -0.66 -2.07 120.51 123.93 2cqb n ALA 24 Ca -0.02 -0.14 0.11 0.00 0.00 0.00 0.00 53.44 53.39 2cqb n ALA 24 Cb 0.09 -1.45 0.02 0.00 0.00 0.00 0.00 19.45 18.12 2cqb n ALA 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2cqb n ALA 25 N -1.41 3.57 0.09 0.00 0.00 -0.01 -4.12 120.51 118.64 2cqb n ALA 25 Ca 0.09 -0.43 0.01 0.00 0.00 0.00 0.00 53.44 53.12 2cqb n ALA 25 Cb 0.31 -0.95 0.01 0.00 0.00 0.00 0.00 19.45 18.82 2cqb n ALA 25 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 2cqb n PHE 26 N -1.87 0.01 0.13 0.00 3.01 -0.34 -4.64 117.46 113.76 2cqb n PHE 26 Ca 0.02 -0.03 0.07 0.00 1.01 0.00 0.00 57.45 58.52 2cqb n PHE 26 Cb 0.42 -0.00 0.55 0.00 -0.01 0.00 0.00 39.48 40.43 2cqb n PHE 26 CO 0.00 0.00 0.00 0.97 1.01 0.00 0.00 176.76 178.74 2cqb h ILE 27 N 0.44 1.03 -0.04 4.37 6.09 -1.57 -2.75 117.51 125.09 2cqb h ILE 27 Ca 0.00 -0.08 -0.00 0.00 -1.37 0.00 0.00 64.86 63.41 2cqb h ILE 27 Cb 0.12 0.77 -0.00 0.00 0.47 0.00 0.00 36.82 38.18 2cqb h ILE 27 CO 0.00 0.04 0.02 -0.65 -3.07 0.00 0.00 178.15 174.50 2cqb h PRO 28 N 0.24 0.05 0.00 2.19 0.11 -1.84 -3.31 132.00 129.44 2cqb h PRO 28 Ca 0.08 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.18 2cqb h PRO 28 Cb 0.02 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 31.12 2cqb h PRO 28 CO -0.02 0.08 0.00 1.19 -0.21 0.00 0.00 178.00 179.04 2cqb n PHE 29 N -5.04 0.00 -1.71 0.65 3.01 -1.04 -4.95 117.46 108.38 2cqb n PHE 29 Ca -0.06 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.40 2cqb n PHE 29 Cb 0.05 -0.41 0.00 0.00 -0.01 0.00 0.00 39.48 39.11 2cqb n PHE 29 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 2cqb n GLY 30 N -0.94 5.38 2.95 1.37 0.00 -1.22 -5.01 105.19 107.72 2cqb n GLY 30 Ca 0.00 -1.28 -0.32 0.00 0.00 0.00 0.00 46.02 44.42 2cqb n GLY 30 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2cqb n ASP 31 N 0.00 3.77 -3.73 1.61 9.92 -1.26 -4.56 116.55 122.31 2cqb n ASP 31 Ca 0.00 -3.21 -0.52 0.00 -0.53 0.00 0.00 54.79 50.52 2cqb n ASP 31 Cb 0.00 -0.90 -0.08 0.00 -0.64 0.00 0.00 41.12 39.50 2cqb n ASP 31 CO 0.00 0.00 0.00 -0.38 0.13 0.00 0.00 177.20 176.95 2cqb n ILE 32 N 1.97 0.00 -0.07 0.53 5.41 -1.26 -4.14 119.36 121.79 2cqb n ILE 32 Ca 0.22 0.00 -0.21 0.00 1.00 0.00 0.00 62.75 63.76 2cqb n ILE 32 Cb 0.36 -0.31 -0.12 0.00 -0.71 0.00 0.00 39.64 38.86 2cqb n ILE 32 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 176.55 177.26 2cqb h THR 33 N 3.63 1.00 -2.28 1.39 1.35 -1.81 -3.48 112.91 112.71 2cqb h THR 33 Ca -0.36 -2.24 -0.07 0.00 -0.55 0.00 0.00 66.41 63.18 2cqb h THR 33 Cb 1.10 2.44 -0.19 0.00 -1.73 0.00 0.00 68.15 69.77 2cqb h THR 33 CO 0.72 0.46 0.06 -1.81 -0.25 0.00 0.00 175.52 174.70 2cqb s ASP 34 N -6.83 -0.54 0.07 5.36 1.01 -1.25 -5.07 116.67 109.41 2cqb s ASP 34 Ca -0.26 0.60 0.07 0.00 0.71 0.00 0.00 52.55 53.67 2cqb s ASP 34 Cb 0.05 0.53 -0.03 0.00 1.01 0.00 0.00 42.92 44.48 2cqb s ASP 34 CO 0.64 -0.54 -0.20 -0.63 0.21 0.00 0.00 175.17 174.65 2cqb s ILE 35 N -1.12 1.64 -0.09 0.77 1.01 -1.26 -1.68 121.20 120.47 2cqb s ILE 35 Ca -0.11 -1.32 0.02 0.00 0.00 0.00 0.00 60.65 59.24 2cqb s ILE 35 Cb -0.02 -1.45 0.01 0.00 0.01 0.00 0.00 42.46 41.01 2cqb s ILE 35 CO 0.08 0.08 -0.15 -1.10 0.00 0.00 0.00 174.94 173.85 2cqb s GLN 36 N -1.47 2.09 -0.18 2.79 1.11 -0.29 -5.03 119.66 118.68 2cqb s GLN 36 Ca 0.06 -0.53 -0.00 0.00 0.01 0.00 0.00 55.36 54.90 2cqb s GLN 36 Cb -0.09 -1.72 0.01 0.00 -1.01 0.00 0.00 33.01 30.20 2cqb s GLN 36 CO 0.03 0.01 -0.16 0.42 0.01 0.00 0.00 175.29 175.60 2cqb s ILE 37 N 0.76 2.46 -0.39 1.08 -1.09 -1.26 -1.31 121.20 121.46 2cqb s ILE 37 Ca -0.12 -0.81 -0.28 0.00 -2.23 0.00 0.00 60.65 57.21 2cqb s ILE 37 Cb -0.16 -2.06 -0.01 0.00 -1.58 0.00 0.00 42.46 38.65 2cqb s ILE 37 CO 0.02 0.51 1.73 -2.16 -1.23 0.00 0.00 174.94 173.81 2cqb s PRO 38 N 1.21 3.29 0.11 2.79 0.04 -1.26 -4.99 135.00 136.19 2cqb s PRO 38 Ca 0.02 1.21 0.08 0.00 0.04 0.00 0.00 61.00 62.36 2cqb s PRO 38 Cb -0.14 -4.19 -0.04 0.00 0.04 0.00 0.00 34.50 30.18 2cqb s PRO 38 CO -0.08 -1.92 -0.21 -0.51 0.04 0.00 0.00 177.00 174.33 2cqb s LEU 39 N 6.88 2.31 1.02 -3.56 1.43 -1.26 -4.31 118.68 121.18 2cqb s LEU 39 Ca 0.74 -0.70 -0.17 0.00 -1.03 0.00 0.00 54.13 52.97 2cqb s LEU 39 Cb -0.19 -0.90 0.22 0.00 0.03 0.00 0.00 46.19 45.35 2cqb s LEU 39 CO 0.32 0.06 1.29 -0.62 0.23 0.00 0.00 176.35 177.62 2cqb s ASP 40 N -1.96 2.62 -0.02 2.29 2.15 -1.26 -4.83 116.67 115.67 2cqb s ASP 40 Ca 0.07 0.32 0.21 0.00 0.43 0.00 0.00 52.55 53.58 2cqb s ASP 40 Cb -0.10 -0.38 -0.30 0.00 -0.30 0.00 0.00 42.92 41.84 2cqb s ASP 40 CO 0.04 -3.04 0.58 0.00 -0.17 0.00 0.00 175.17 172.58 2cqb n TYR 41 N -3.98 0.00 -0.10 -5.34 0.18 -1.26 -2.65 117.16 104.01 2cqb n TYR 41 Ca 0.15 0.00 -0.14 0.00 1.88 0.00 0.00 57.90 59.79 2cqb n TYR 41 Cb 0.59 -0.34 -0.09 0.00 -0.38 0.00 0.00 39.34 39.12 2cqb n TYR 41 CO 0.00 0.00 0.00 -0.85 -2.08 0.00 0.00 176.86 173.93 2cqb n GLU 42 N -2.02 0.51 -0.02 -3.48 0.28 -1.26 -4.68 120.64 109.97 2cqb n GLU 42 Ca -0.02 0.11 0.04 0.00 -0.16 0.00 0.00 57.16 57.14 2cqb n GLU 42 Cb 0.48 -1.40 -0.11 0.00 1.43 0.00 0.00 31.44 31.85 2cqb n GLU 42 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 177.13 177.22 2cqb n THR 43 N -3.07 0.19 -2.85 3.84 -2.24 -1.26 -4.98 114.28 103.90 2cqb n THR 43 Ca -0.35 -0.38 -0.11 0.00 -2.27 0.00 0.00 64.05 60.94 2cqb n THR 43 Cb 0.87 0.00 -0.01 0.00 -2.10 0.00 0.00 70.33 69.10 2cqb n THR 43 CO 0.00 0.00 0.00 -1.84 -0.57 0.00 0.00 175.07 172.66 2cqb n GLU 44 N -2.10 -2.62 -4.73 -0.78 0.28 -1.08 -4.83 120.64 104.78 2cqb n GLU 44 Ca -0.07 0.19 -0.33 0.00 -0.16 0.00 0.00 57.16 56.79 2cqb n GLU 44 Cb 0.49 -4.75 -0.12 0.00 1.43 0.00 0.00 31.44 28.50 2cqb n GLU 44 CO 0.00 0.00 0.00 -1.59 -0.16 0.00 0.00 177.13 175.38 2cqb s LYS 45 N -5.41 2.69 0.24 3.44 -2.85 -1.26 -4.54 119.74 112.04 2cqb s LYS 45 Ca 0.15 -0.61 -0.13 0.00 -1.00 0.00 0.00 55.97 54.38 2cqb s LYS 45 Cb -0.09 -2.51 -0.08 0.00 -2.06 0.00 0.00 37.83 33.09 2cqb s LYS 45 CO 0.19 0.62 0.62 -3.38 0.10 0.00 0.00 175.35 173.50 2cqb s HIS 46 N -0.71 3.47 -0.05 1.78 -3.43 -1.26 -4.21 115.29 110.87 2cqb s HIS 46 Ca 0.11 1.06 -0.17 0.00 -0.80 0.00 0.00 55.06 55.25 2cqb s HIS 46 Cb -0.11 -2.39 -0.31 0.00 -1.43 0.00 0.00 32.58 28.34 2cqb s HIS 46 CO 0.01 0.26 0.78 -0.09 -2.00 0.00 0.00 174.74 173.70 2cqb h ARG 47 N 2.75 0.35 0.00 -0.38 9.65 -1.98 -3.47 114.38 121.29 2cqb h ARG 47 Ca -0.48 -0.59 0.00 0.00 -1.10 0.00 0.00 59.98 57.81 2cqb h ARG 47 Cb 1.18 0.22 0.00 0.00 -1.39 0.00 0.00 29.97 29.98 2cqb h ARG 47 CO 0.67 1.28 0.00 0.41 2.80 0.00 0.00 179.97 185.13 2cqb n GLY 48 N 1.73 -1.44 3.60 2.80 0.00 -1.26 -4.94 105.19 105.67 2cqb n GLY 48 Ca -0.19 0.41 -0.03 0.00 0.00 0.00 0.00 46.02 46.21 2cqb n GLY 48 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2cqb s PHE 49 N 0.00 -0.11 0.19 1.61 -0.12 -1.26 -2.53 117.98 115.76 2cqb s PHE 49 Ca 0.00 0.04 -0.19 0.00 -0.05 0.00 0.00 56.93 56.73 2cqb s PHE 49 Cb 0.00 0.53 0.07 0.00 -0.63 0.00 0.00 43.02 42.98 2cqb s PHE 49 CO 0.00 -0.25 0.91 0.00 -0.05 0.00 0.00 175.22 175.83 2cqb n ALA 50 N -0.22 -2.34 -3.61 1.99 0.00 -0.74 -4.51 120.51 111.08 2cqb n ALA 50 Ca -0.03 -0.96 -0.25 0.00 0.00 0.00 0.00 53.44 52.21 2cqb n ALA 50 Cb 0.60 0.57 -0.17 0.00 0.00 0.00 0.00 19.45 20.45 2cqb n ALA 50 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 2cqb s PHE 51 N -2.52 1.43 -0.17 0.00 0.40 -0.43 -1.21 117.98 115.49 2cqb s PHE 51 Ca 0.20 -0.59 -0.02 0.00 -0.60 0.00 0.00 56.93 55.92 2cqb s PHE 51 Cb -0.03 -1.10 -0.01 0.00 0.51 0.00 0.00 43.02 42.39 2cqb s PHE 51 CO 0.06 -0.35 -0.09 0.08 0.70 0.00 0.00 175.22 175.62 2cqb s VAL 52 N 1.00 3.26 -0.17 -0.44 1.01 -0.28 -1.14 120.40 123.63 2cqb s VAL 52 Ca -0.08 -0.56 -0.13 0.00 0.00 0.00 0.00 61.98 61.20 2cqb s VAL 52 Cb -0.15 -2.42 -0.05 0.00 0.00 0.00 0.00 36.38 33.76 2cqb s VAL 52 CO -0.00 0.48 0.28 -0.70 0.00 0.00 0.00 175.10 175.16 2cqb s GLU 53 N 0.79 4.23 0.06 2.72 2.12 -0.68 -0.42 118.70 127.52 2cqb s GLU 53 Ca -0.03 0.04 -0.04 0.00 0.36 0.00 0.00 54.97 55.31 2cqb s GLU 53 Cb -0.15 -3.44 -0.05 0.00 0.26 0.00 0.00 34.13 30.75 2cqb s GLU 53 CO 0.01 0.20 0.27 -0.06 -0.54 0.00 0.00 175.26 175.15 2cqb s PHE 54 N 0.58 3.53 0.28 5.30 0.40 -0.34 -2.49 117.98 125.25 2cqb s PHE 54 Ca 0.15 0.45 -0.00 0.00 -0.60 0.00 0.00 56.93 56.93 2cqb s PHE 54 Cb -0.13 -1.91 0.40 0.00 0.51 0.00 0.00 43.02 41.90 2cqb s PHE 54 CO 0.04 0.56 1.78 1.05 0.70 0.00 0.00 175.22 179.35 2cqb h GLU 55 N 3.40 0.70 -6.57 0.44 4.11 -1.91 -3.44 114.58 111.31 2cqb h GLU 55 Ca -0.47 -0.18 -0.63 0.00 0.07 0.00 0.00 59.36 58.14 2cqb h GLU 55 Cb 1.18 -0.08 -0.21 0.00 0.50 0.00 0.00 28.75 30.13 2cqb h GLU 55 CO 0.71 0.73 -0.84 -0.51 0.07 0.00 0.00 179.01 179.17 2cqb s LEU 56 N -9.10 2.35 0.21 3.06 1.43 -1.26 -5.04 118.68 110.33 2cqb s LEU 56 Ca -0.09 -0.77 0.00 0.00 -1.03 0.00 0.00 54.13 52.24 2cqb s LEU 56 Cb 0.15 -1.09 0.18 0.00 0.03 0.00 0.00 46.19 45.45 2cqb s LEU 56 CO 0.80 0.12 1.53 0.00 0.23 0.00 0.00 176.35 179.03 2cqb h ALA 57 N 3.71 0.77 0.31 4.21 0.00 -1.86 -2.95 119.26 123.45 2cqb h ALA 57 Ca -0.48 -0.52 -0.01 0.00 0.00 0.00 0.00 54.91 53.90 2cqb h ALA 57 Cb 1.18 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.89 2cqb h ALA 57 CO 0.42 0.70 -0.15 1.05 0.00 0.00 0.00 179.25 181.27 2cqb h GLU 58 N 0.33 -0.40 -0.96 0.00 4.11 -1.96 -2.09 114.58 113.61 2cqb h GLU 58 Ca 0.00 0.03 0.06 0.00 0.07 0.00 0.00 59.36 59.52 2cqb h GLU 58 Cb 1.08 0.09 -0.07 0.00 0.50 0.00 0.00 28.75 30.36 2cqb h GLU 58 CO 0.10 -0.26 0.62 -0.44 0.07 0.00 0.00 179.01 179.09 2cqb h ASP 59 N -0.42 0.98 0.28 3.06 3.32 -1.95 -2.19 116.42 119.50 2cqb h ASP 59 Ca -0.04 0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.02 2cqb h ASP 59 Cb 0.32 -0.20 -0.02 0.00 0.22 0.00 0.00 39.33 39.65 2cqb h ASP 59 CO 0.07 0.63 -0.28 0.00 -1.72 0.00 0.00 179.24 177.93 2cqb h ALA 60 N 1.44 -0.59 -0.82 3.45 0.00 -1.30 -0.02 119.26 121.42 2cqb h ALA 60 Ca 0.42 -0.09 0.11 0.00 0.00 0.00 0.00 54.91 55.34 2cqb h ALA 60 Cb 0.17 0.40 -0.08 0.00 0.00 0.00 0.00 17.79 18.28 2cqb h ALA 60 CO -0.17 -0.86 0.45 0.00 0.00 0.00 0.00 179.25 178.66 2cqb h ALA 61 N 0.01 1.18 -0.38 0.00 0.00 -1.05 -0.48 119.26 118.53 2cqb h ALA 61 Ca -0.01 0.05 -0.06 0.00 0.00 0.00 0.00 54.91 54.89 2cqb h ALA 61 Cb 0.55 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.22 2cqb h ALA 61 CO -0.06 0.04 -0.01 0.00 0.00 0.00 0.00 179.25 179.22 2cqb h ALA 62 N 1.48 1.27 -0.66 0.00 0.00 -0.99 -2.22 119.26 118.14 2cqb h ALA 62 Ca 0.41 -0.23 -0.06 0.00 0.00 0.00 0.00 54.91 55.03 2cqb h ALA 62 Cb 0.43 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 18.04 2cqb h ALA 62 CO -0.28 0.49 0.18 0.00 0.00 0.00 0.00 179.25 179.64 2cqb h ALA 63 N 1.42 0.86 0.61 0.00 0.00 0.63 -2.95 119.26 119.83 2cqb h ALA 63 Ca 0.12 -0.23 -0.03 0.00 0.00 0.00 0.00 54.91 54.77 2cqb h ALA 63 Cb 0.39 -0.25 0.01 0.00 0.00 0.00 0.00 17.79 17.93 2cqb h ALA 63 CO 0.02 0.56 -0.29 0.82 0.00 0.00 0.00 179.25 180.35 2cqb h ILE 64 N 0.96 0.11 -0.30 0.00 2.04 -1.10 1.73 117.51 120.95 2cqb h ILE 64 Ca 0.21 -0.39 0.09 0.00 1.00 0.00 0.00 64.86 65.77 2cqb h ILE 64 Cb 0.34 0.16 -0.01 0.00 -0.74 0.00 0.00 36.82 36.56 2cqb h ILE 64 CO -0.00 0.02 0.80 0.44 0.00 0.00 0.00 178.15 179.41 2cqb h ASP 65 N -1.16 0.00 0.00 1.72 3.32 -1.44 0.07 116.42 118.92 2cqb h ASP 65 Ca -0.08 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.97 2cqb h ASP 65 Cb 0.66 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.21 2cqb h ASP 65 CO 0.14 0.00 0.00 0.59 -1.72 0.00 0.00 179.24 178.25 2cqb n ASN 66 N -2.95 0.00 -0.45 6.45 3.02 -1.09 -4.64 115.26 115.60 2cqb n ASN 66 Ca 0.06 0.00 0.36 0.00 -0.03 0.00 0.00 54.58 54.96 2cqb n ASN 66 Cb 0.91 -0.16 0.57 0.00 -0.61 0.00 0.00 39.78 40.49 2cqb n ASN 66 CO 0.00 0.00 0.00 0.23 -2.62 0.00 0.00 177.26 174.87 2cqb n MET 67 N -2.00 -0.01 -1.71 3.52 2.81 0.59 -4.29 117.12 116.03 2cqb n MET 67 Ca 0.00 0.86 -0.43 0.00 -1.81 0.00 0.00 57.70 56.32 2cqb n MET 67 Cb 0.00 -1.85 -0.03 0.00 -0.71 0.00 0.00 33.22 30.62 2cqb n MET 67 CO 0.00 0.00 0.00 -1.71 1.51 0.00 0.00 175.97 175.77 2cqb n ASN 68 N -3.76 3.73 -3.95 7.83 5.15 0.00 -1.85 115.26 122.41 2cqb n ASN 68 Ca 0.32 1.08 -0.30 0.00 -0.60 0.00 0.00 54.58 55.07 2cqb n ASN 68 Cb 1.36 -1.54 0.02 0.00 -0.53 0.00 0.00 39.78 39.09 2cqb n ASN 68 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 2cqb n GLU 69 N 3.56 -5.05 -3.05 1.20 1.02 -0.47 -4.89 120.64 112.97 2cqb n GLU 69 Ca 0.15 0.56 -0.20 0.00 -0.02 0.00 0.00 57.16 57.65 2cqb n GLU 69 Cb 0.33 -5.38 0.01 0.00 -0.02 0.00 0.00 31.44 26.39 2cqb n GLU 69 CO 0.00 0.00 0.00 -1.12 1.18 0.00 0.00 177.13 177.19 2cqb s SER 70 N -3.41 5.72 -0.29 1.62 0.01 -0.77 -4.84 113.70 111.73 2cqb s SER 70 Ca 0.61 -0.03 -0.13 0.00 1.31 0.00 0.00 55.95 57.71 2cqb s SER 70 Cb -0.31 -1.16 -0.04 0.00 0.21 0.00 0.00 66.02 64.72 2cqb s SER 70 CO 0.85 -0.73 0.29 -0.70 0.41 0.00 0.00 173.24 173.35 2cqb s GLU 71 N -4.46 3.86 -0.01 12.44 2.12 -1.26 -2.12 118.70 129.27 2cqb s GLU 71 Ca 0.50 -0.24 -0.01 0.00 0.36 0.00 0.00 54.97 55.58 2cqb s GLU 71 Cb -0.10 -3.70 0.00 0.00 0.26 0.00 0.00 34.13 30.59 2cqb s GLU 71 CO 0.35 -0.30 0.03 -1.17 -0.54 0.00 0.00 175.26 173.63 2cqb s LEU 72 N 1.91 1.90 -0.77 2.70 2.96 0.48 -4.83 118.68 123.02 2cqb s LEU 72 Ca 0.11 0.02 -0.01 0.00 -0.22 0.00 0.00 54.13 54.03 2cqb s LEU 72 Cb -0.16 0.12 0.00 0.00 0.50 0.00 0.00 46.19 46.65 2cqb s LEU 72 CO 0.11 -0.04 0.02 0.49 -1.32 0.00 0.00 176.35 175.61 2cqb n PHE 73 N 2.94 -1.60 -2.74 5.38 3.01 -1.26 0.29 117.46 123.48 2cqb n PHE 73 Ca -0.13 0.02 -0.11 0.00 1.01 0.00 0.00 57.45 58.25 2cqb n PHE 73 Cb 0.59 -2.27 0.02 0.00 -0.01 0.00 0.00 39.48 37.82 2cqb n PHE 73 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 2cqb n GLY 74 N -0.74 0.16 3.62 1.37 0.00 -1.26 -5.02 105.19 103.32 2cqb n GLY 74 Ca -0.10 -0.32 -0.09 0.00 0.00 0.00 0.00 46.02 45.51 2cqb n GLY 74 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 2cqb s ARG 75 N -5.24 1.57 -0.27 1.61 1.70 0.14 -5.15 118.95 113.32 2cqb s ARG 75 Ca 0.18 -1.21 -0.08 0.00 -0.47 0.00 0.00 55.73 54.15 2cqb s ARG 75 Cb -0.08 0.49 -0.03 0.00 -0.57 0.00 0.00 34.95 34.76 2cqb s ARG 75 CO 0.23 -0.66 0.10 0.99 -1.08 0.00 0.00 175.30 174.88 2cqb s THR 76 N -4.00 4.51 0.24 4.99 2.01 -1.26 -0.39 115.64 121.74 2cqb s THR 76 Ca 0.21 -0.17 0.06 0.00 0.31 0.00 0.00 61.69 62.10 2cqb s THR 76 Cb -0.01 -3.16 -0.03 0.00 0.01 0.00 0.00 72.50 69.31 2cqb s THR 76 CO 0.08 0.27 0.23 0.27 -0.69 0.00 0.00 174.62 174.79 2cqb s ILE 77 N 1.64 4.66 -0.10 1.82 -4.36 -0.90 -4.78 121.20 119.17 2cqb s ILE 77 Ca 0.06 -1.27 0.03 0.00 -0.26 0.00 0.00 60.65 59.20 2cqb s ILE 77 Cb -0.16 -3.51 -0.01 0.00 1.25 0.00 0.00 42.46 40.03 2cqb s ILE 77 CO 0.05 -0.32 -0.19 -0.60 0.24 0.00 0.00 174.94 174.12 2cqb s ARG 78 N -3.81 3.04 0.00 0.37 3.52 -0.45 -1.36 118.95 120.26 2cqb s ARG 78 Ca 0.33 -0.79 0.07 0.00 -0.13 0.00 0.00 55.73 55.22 2cqb s ARG 78 Cb -0.08 -2.42 -0.02 0.00 -1.56 0.00 0.00 34.95 30.87 2cqb s ARG 78 CO 0.26 0.28 -0.23 0.08 -0.81 0.00 0.00 175.30 174.87 2cqb s VAL 79 N 0.14 1.83 0.02 7.11 1.01 -1.26 0.09 120.40 129.35 2cqb s VAL 79 Ca -0.10 -1.08 -0.28 0.00 0.00 0.00 0.00 61.98 60.52 2cqb s VAL 79 Cb -0.16 -1.54 0.10 0.00 0.00 0.00 0.00 36.38 34.78 2cqb s VAL 79 CO 0.06 0.44 0.99 0.21 0.00 0.00 0.00 175.10 176.80 2cqb s ASN 80 N -0.75 -0.25 0.32 3.32 2.47 -0.50 -4.68 114.94 114.87 2cqb s ASN 80 Ca 0.09 -0.14 -0.29 0.00 0.42 0.00 0.00 52.86 52.94 2cqb s ASN 80 Cb -0.09 0.37 -0.12 0.00 -1.45 0.00 0.00 41.25 39.96 2cqb s ASN 80 CO -0.00 -0.63 1.52 0.18 -3.72 0.00 0.00 177.10 174.44 2cqb n LEU 81 N -0.32 4.32 -4.62 3.21 4.77 -1.26 0.10 117.00 123.20 2cqb n LEU 81 Ca -0.07 1.18 -0.46 0.00 -0.03 0.00 0.00 56.01 56.63 2cqb n LEU 81 Cb 0.61 -1.58 -0.03 0.00 -2.33 0.00 0.00 43.42 40.10 2cqb n LEU 81 CO 0.11 0.04 0.79 0.00 -1.33 0.00 0.00 177.39 177.00 2cqb n ALA 82 N 1.40 0.15 -1.59 -1.18 0.00 -1.14 -4.70 120.51 113.45 2cqb n ALA 82 Ca 0.06 0.42 -0.34 0.00 0.00 0.00 0.00 53.44 53.58 2cqb n ALA 82 Cb 0.37 -2.12 0.03 0.00 0.00 0.00 0.00 19.45 17.73 2cqb n ALA 82 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 2cqb s LYS 83 N -0.85 3.00 0.00 0.00 1.02 -1.26 -4.90 119.74 116.74 2cqb s LYS 83 Ca 0.66 1.43 0.15 0.00 0.02 0.00 0.00 55.97 58.23 2cqb s LYS 83 Cb -0.72 -1.97 0.85 0.00 -0.52 0.00 0.00 37.83 35.47 2cqb s LYS 83 CO 0.54 -1.10 1.37 -0.35 -0.92 0.00 0.00 175.35 174.89 2cqb n PRO 84 N -2.09 0.37 -4.13 -1.68 -0.04 -1.26 -4.86 135.00 121.31 2cqb n PRO 84 Ca 0.11 0.06 -0.31 0.00 -0.04 0.00 0.00 63.50 63.32 2cqb n PRO 84 Cb 0.52 -1.50 -0.04 0.00 -0.04 0.00 0.00 33.50 32.44 2cqb n PRO 84 CO 0.00 0.00 0.00 -0.12 -0.04 0.00 0.00 175.50 175.34 2cqb n MET 85 N -1.12 -2.71 -3.07 0.54 1.56 -1.26 -4.88 117.12 106.18 2cqb n MET 85 Ca 0.10 0.33 -0.44 0.00 -0.27 0.00 0.00 57.70 57.41 2cqb n MET 85 Cb 0.08 -4.54 -0.04 0.00 2.15 0.00 0.00 33.22 30.86 2cqb n MET 85 CO 0.00 0.00 0.00 0.50 -0.73 0.00 0.00 175.97 175.74 2cqb s ARG 86 N -6.86 3.07 -0.54 2.12 6.06 -1.26 -4.89 118.95 116.64 2cqb s ARG 86 Ca 0.27 -1.27 0.01 0.00 -2.50 0.00 0.00 55.73 52.25 2cqb s ARG 86 Cb -0.15 -4.27 0.55 0.00 0.06 0.00 0.00 34.95 31.14 2cqb s ARG 86 CO 0.93 -1.59 1.94 0.44 -2.50 0.00 0.00 175.30 174.52 2cqb n ILE 87 N 5.59 3.37 -4.13 4.11 -5.35 -1.26 -4.94 119.36 116.75 2cqb n ILE 87 Ca -0.08 -2.51 -0.15 0.00 -0.27 0.00 0.00 62.75 59.74 2cqb n ILE 87 Cb 0.43 -0.82 -0.11 0.00 -1.74 0.00 0.00 39.64 37.40 2cqb n ILE 87 CO 0.00 0.00 0.00 -0.75 -1.76 0.00 0.00 176.55 174.04 2cqb s LYS 88 N -3.56 0.72 -0.51 6.28 2.20 -1.26 -5.11 119.74 118.50 2cqb s LYS 88 Ca 0.60 -0.96 -0.25 0.00 -0.36 0.00 0.00 55.97 55.00 2cqb s LYS 88 Cb 0.49 -0.53 0.03 0.00 -1.51 0.00 0.00 37.83 36.31 2cqb s LYS 88 CO 0.05 0.10 0.96 -1.21 -0.36 0.00 0.00 175.35 174.88 2cqb s GLU 89 N -2.06 3.45 1.11 4.03 2.02 -1.26 -5.03 118.70 120.95 2cqb s GLU 89 Ca -0.02 -0.01 -0.15 0.00 0.02 0.00 0.00 54.97 54.82 2cqb s GLU 89 Cb -0.07 -3.99 0.25 0.00 0.10 0.00 0.00 34.13 30.41 2cqb s GLU 89 CO 0.01 -1.37 1.07 -1.12 0.02 0.00 0.00 175.26 173.87 2cqb s SER 90 N 2.57 1.62 -0.14 -0.19 0.01 -1.26 -5.08 113.70 111.23 2cqb s SER 90 Ca 0.35 1.07 -0.30 0.00 1.31 0.00 0.00 55.95 58.38 2cqb s SER 90 Cb -0.11 -1.64 0.10 0.00 0.21 0.00 0.00 66.02 64.58 2cqb s SER 90 CO 0.23 -3.74 0.87 -0.83 0.41 0.00 0.00 173.24 170.18 2cqb s GLY 91 N -3.37 -0.39 0.45 3.44 0.00 -1.26 -5.18 107.32 101.01 2cqb s GLY 91 Ca 0.67 1.83 -0.08 0.00 0.00 0.00 0.00 44.72 47.15 2cqb s GLY 91 CO 0.59 1.12 0.40 -1.55 0.00 0.00 0.00 173.10 173.65 2cqb n PRO 92 N 1.05 -1.81 -3.64 2.90 -0.04 -1.26 -5.10 135.00 127.10 2cqb n PRO 92 Ca -0.14 -0.63 -0.07 0.00 -0.04 0.00 0.00 63.50 62.62 2cqb n PRO 92 Cb 0.57 -0.60 -0.07 0.00 -0.04 0.00 0.00 33.50 33.37 2cqb n PRO 92 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2cqb s SER 93 N -2.58 -0.93 0.19 3.54 0.15 -1.26 -5.05 113.70 107.76 2cqb s SER 93 Ca 0.26 1.49 -0.12 0.00 0.70 0.00 0.00 55.95 58.28 2cqb s SER 93 Cb -0.03 1.38 0.17 0.00 -1.71 0.00 0.00 66.02 65.84 2cqb s SER 93 CO 0.20 -0.24 1.77 0.77 1.20 0.00 0.00 173.24 176.94 2cqb h SER 94 N 6.96 0.30 0.00 5.45 4.64 -2.10 -3.59 113.55 125.21 2cqb h SER 94 Ca -0.30 0.05 0.00 0.00 -0.47 0.00 0.00 61.79 61.07 2cqb h SER 94 Cb 1.23 -0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.31 2cqb h SER 94 CO 0.16 0.20 0.00 0.61 -0.87 0.00 0.00 176.83 176.94