#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 -0.26 -0.17 1.61 1.04 -1.26 -5.19 113.70 109.48 2cqb s SER -5 Ca 0.00 -0.21 -0.31 0.00 0.48 0.00 0.00 55.95 55.91 2cqb s SER -5 Cb 0.00 0.43 0.14 0.00 0.10 0.00 0.00 66.02 66.69 2cqb s SER -5 CO 0.00 -0.75 1.10 -0.55 0.98 0.00 0.00 173.24 174.02 2cqb s SER -4 N -2.73 -0.25 -0.28 7.02 0.15 -1.26 -5.14 113.70 111.21 2cqb s SER -4 Ca 0.09 0.17 0.02 0.00 0.70 0.00 0.00 55.95 56.93 2cqb s SER -4 Cb -0.01 0.22 0.08 0.00 -1.71 0.00 0.00 66.02 64.60 2cqb s SER -4 CO -0.03 -0.30 -0.01 -0.83 1.20 0.00 0.00 173.24 173.27 2cqb s GLY -3 N -1.55 1.48 -0.09 9.45 0.00 -1.26 -5.00 107.32 110.35 2cqb s GLY -3 Ca 0.04 -1.76 -0.04 0.00 0.00 0.00 0.00 44.72 42.96 2cqb s GLY -3 CO -0.03 0.98 -0.08 1.48 0.00 0.00 0.00 173.10 175.45 2cqb h SER -2 N 7.86 0.00 -0.90 1.64 4.64 -2.06 -3.38 113.55 121.34 2cqb h SER -2 Ca -0.14 0.00 0.15 0.00 -0.47 0.00 0.00 61.79 61.33 2cqb h SER -2 Cb 1.05 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 62.98 2cqb h SER -2 CO 0.45 0.48 -0.32 -1.20 -0.87 0.00 0.00 176.83 175.37 2cqb n SER -1 N -4.00 -0.52 0.00 4.97 7.64 -1.26 -4.91 113.62 115.54 2cqb n SER -1 Ca -0.03 1.57 0.00 0.00 1.01 0.00 0.00 58.87 61.42 2cqb n SER -1 Cb 0.12 -0.39 0.00 0.00 -1.01 0.00 0.00 64.21 62.93 2cqb n SER -1 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2cqb n GLY 0 N -1.46 -0.32 2.92 0.23 0.00 -1.26 -5.10 105.19 100.20 2cqb n GLY 0 Ca 0.11 -0.38 -0.28 0.00 0.00 0.00 0.00 46.02 45.47 2cqb n GLY 0 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 2cqb s MET 1 N -0.54 1.64 0.01 1.61 -2.45 -1.26 -4.85 119.30 113.45 2cqb s MET 1 Ca 0.00 -0.36 -0.28 0.00 -1.25 0.00 0.00 55.69 53.79 2cqb s MET 1 Cb 0.00 -1.77 0.10 0.00 1.25 0.00 0.00 34.83 34.41 2cqb s MET 1 CO 0.00 -0.30 0.90 0.00 1.05 0.00 0.00 175.02 176.67 2cqb s ALA 2 N 1.65 -1.81 -0.15 4.11 0.00 -1.26 -5.05 121.76 119.25 2cqb s ALA 2 Ca 0.04 0.93 0.16 0.00 0.00 0.00 0.00 51.96 53.09 2cqb s ALA 2 Cb -0.13 0.43 0.33 0.00 0.00 0.00 0.00 23.12 23.75 2cqb s ALA 2 CO -0.09 -0.72 1.17 0.25 0.00 0.00 0.00 175.76 176.37 2cqb n THR 3 N -0.26 1.90 -1.63 0.00 -2.24 -1.26 -4.83 114.28 105.94 2cqb n THR 3 Ca -0.08 -2.52 -0.31 0.00 -2.27 0.00 0.00 64.05 58.86 2cqb n THR 3 Cb 0.62 -0.19 -0.05 0.00 -2.10 0.00 0.00 70.33 68.62 2cqb n THR 3 CO 0.00 0.00 0.00 0.41 -0.57 0.00 0.00 175.07 174.91 2cqb n THR 4 N -1.23 4.09 -1.34 4.28 -1.04 -1.26 -4.53 114.28 113.25 2cqb n THR 4 Ca 0.16 -3.36 -0.18 0.00 -2.04 0.00 0.00 64.05 58.63 2cqb n THR 4 Cb 0.67 -1.86 0.18 0.00 -1.82 0.00 0.00 70.33 67.50 2cqb n THR 4 CO 0.00 0.00 0.00 0.29 -0.64 0.00 0.00 175.07 174.72 2cqb n LYS 5 N 1.47 2.16 -0.10 -2.82 4.01 -1.26 -4.43 118.16 117.19 2cqb n LYS 5 Ca 0.55 -3.13 -0.15 0.00 -0.51 0.00 0.00 58.31 55.07 2cqb n LYS 5 Cb 0.45 -2.06 -0.08 0.00 -0.51 0.00 0.00 35.03 32.83 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 -1.12 0.46 -2.42 1.97 3.00 -1.26 -4.53 116.66 112.77 2cqb n ARG 6 Ca 0.50 0.13 -0.43 0.00 -0.01 0.00 0.00 57.85 58.04 2cqb n ARG 6 Cb 1.36 -1.33 -0.02 0.00 0.00 0.00 0.00 32.46 32.47 2cqb n ARG 6 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 2cqb s VAL 7 N -2.37 4.01 0.15 1.55 1.01 -1.26 -2.97 120.40 120.52 2cqb s VAL 7 Ca -0.26 1.06 -0.04 0.00 0.00 0.00 0.00 61.98 62.74 2cqb s VAL 7 Cb 0.08 -4.28 -0.05 0.00 0.00 0.00 0.00 36.38 32.13 2cqb s VAL 7 CO 0.41 -0.75 0.37 -0.76 0.00 0.00 0.00 175.10 174.37 2cqb s LEU 8 N 5.03 4.26 -0.24 3.92 1.43 0.75 -2.71 118.68 131.12 2cqb s LEU 8 Ca 0.58 0.55 -0.07 0.00 -1.03 0.00 0.00 54.13 54.16 2cqb s LEU 8 Cb -0.13 -3.28 -0.02 0.00 0.03 0.00 0.00 46.19 42.79 2cqb s LEU 8 CO 0.30 0.04 0.05 -0.47 0.23 0.00 0.00 176.35 176.50 2cqb s TYR 9 N -1.68 3.06 -0.17 0.29 6.14 0.11 -1.91 117.35 123.18 2cqb s TYR 9 Ca 0.40 -0.53 -0.05 0.00 0.64 0.00 0.00 57.07 57.54 2cqb s TYR 9 Cb -0.12 -2.21 -0.03 0.00 0.42 0.00 0.00 41.96 40.02 2cqb s TYR 9 CO 0.26 -0.39 -0.01 0.08 0.64 0.00 0.00 175.55 176.12 2cqb s VAL 10 N 1.57 4.06 0.35 3.14 1.01 -0.64 -1.80 120.40 128.09 2cqb s VAL 10 Ca 0.06 -0.29 0.05 0.00 0.00 0.00 0.00 61.98 61.80 2cqb s VAL 10 Cb -0.15 -2.80 -0.07 0.00 0.00 0.00 0.00 36.38 33.36 2cqb s VAL 10 CO 0.02 0.47 0.02 -0.83 0.00 0.00 0.00 175.10 174.78 2cqb s GLY 11 N 0.54 2.21 -0.94 4.51 0.00 0.84 -1.75 107.32 112.74 2cqb s GLY 11 Ca -0.01 -2.14 0.00 0.00 0.00 0.00 0.00 44.72 42.57 2cqb s GLY 11 CO 0.02 -1.93 0.00 0.61 0.00 0.00 0.00 173.10 171.80 2cqb n GLY 12 N -0.78 0.30 3.79 0.20 0.00 -0.82 -1.08 105.19 106.79 2cqb n GLY 12 Ca -0.04 -0.49 -0.30 0.00 0.00 0.00 0.00 46.02 45.19 2cqb n GLY 12 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2cqb s LEU 13 N -2.77 2.70 0.70 0.99 1.43 -0.99 -4.44 118.68 116.29 2cqb s LEU 13 Ca 0.00 1.45 -0.01 0.00 -1.03 0.00 0.00 54.13 54.54 2cqb s LEU 13 Cb 0.00 -4.10 0.11 0.00 0.03 0.00 0.00 46.19 42.23 2cqb s LEU 13 CO 0.00 -1.98 0.96 0.00 0.23 0.00 0.00 176.35 175.57 2cqb s ALA 14 N -3.07 3.68 -0.88 4.21 0.00 -1.26 -4.71 121.76 119.73 2cqb s ALA 14 Ca 0.61 -1.61 0.27 0.00 0.00 0.00 0.00 51.96 51.22 2cqb s ALA 14 Cb -0.15 -2.06 1.04 0.00 0.00 0.00 0.00 23.12 21.95 2cqb s ALA 14 CO 0.55 -1.35 1.85 -0.85 0.00 0.00 0.00 175.76 175.95 2cqb n GLU 15 N -2.77 0.11 -0.03 0.00 0.28 -1.26 -3.20 120.64 113.77 2cqb n GLU 15 Ca 0.13 0.11 0.07 0.00 -0.16 0.00 0.00 57.16 57.31 2cqb n GLU 15 Cb 0.60 -1.63 -0.16 0.00 1.43 0.00 0.00 31.44 31.68 2cqb n GLU 15 CO 0.00 0.00 0.00 -1.91 -0.16 0.00 0.00 177.13 175.06 2cqb n GLU 16 N -1.83 0.66 -2.23 3.44 2.13 -1.26 -4.94 120.64 116.61 2cqb n GLU 16 Ca 0.06 -0.15 -0.42 0.00 0.66 0.00 0.00 57.16 57.31 2cqb n GLU 16 Cb 0.37 -1.53 -0.03 0.00 0.27 0.00 0.00 31.44 30.52 2cqb n GLU 16 CO 0.00 0.00 0.00 0.08 -0.41 0.00 0.00 177.13 176.80 2cqb s VAL 17 N -3.31 3.36 0.19 6.31 1.01 -1.20 -4.91 120.40 121.87 2cqb s VAL 17 Ca -0.08 1.05 0.02 0.00 0.00 0.00 0.00 61.98 62.97 2cqb s VAL 17 Cb 0.12 -3.67 -0.01 0.00 0.00 0.00 0.00 36.38 32.82 2cqb s VAL 17 CO 0.89 0.12 0.20 0.47 0.00 0.00 0.00 175.10 176.79 2cqb n ASP 18 N 3.24 -0.54 -0.16 3.32 8.00 -1.26 -4.80 116.55 124.35 2cqb n ASP 18 Ca 0.08 -2.20 0.25 0.00 0.71 0.00 0.00 54.79 53.63 2cqb n ASP 18 Cb 0.43 1.14 0.67 0.00 -0.02 0.00 0.00 41.12 43.34 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 1.16 0.10 0.03 -2.24 2.03 -1.95 0.35 116.42 115.91 2cqb h ASP 19 Ca -0.14 0.01 -0.00 0.00 -0.73 0.00 0.00 57.03 56.17 2cqb h ASP 19 Cb 0.69 -0.01 0.00 0.00 -0.83 0.00 0.00 39.33 39.18 2cqb h ASP 19 CO 0.20 0.04 -0.01 0.07 -1.03 0.00 0.00 179.24 178.51 2cqb h LYS 20 N 0.10 -0.04 -0.93 4.15 2.10 -1.97 -1.52 116.57 118.46 2cqb h LYS 20 Ca 0.40 0.00 0.03 0.00 -2.00 0.00 0.00 60.65 59.08 2cqb h LYS 20 Cb 1.44 0.01 -0.05 0.00 -0.90 0.00 0.00 32.23 32.73 2cqb h LYS 20 CO -0.05 0.58 0.61 0.28 -2.00 0.00 0.00 179.45 178.87 2cqb h VAL 21 N -0.71 1.18 -0.24 0.07 2.07 -1.59 -2.09 116.25 114.94 2cqb h VAL 21 Ca -0.00 -0.41 -0.14 0.00 0.82 0.00 0.00 66.70 66.96 2cqb h VAL 21 Cb 0.64 -0.12 -0.01 0.00 -1.52 0.00 0.00 31.29 30.28 2cqb h VAL 21 CO 0.01 0.22 -0.45 -0.07 0.02 0.00 0.00 177.57 177.30 2cqb h LEU 22 N 1.19 0.65 0.65 2.57 3.38 -1.05 -2.35 115.31 120.36 2cqb h LEU 22 Ca 0.36 -0.31 -0.03 0.00 0.09 0.00 0.00 57.88 57.99 2cqb h LEU 22 Cb -0.04 -0.18 0.00 0.00 0.09 0.00 0.00 40.66 40.52 2cqb h LEU 22 CO -0.11 1.00 -0.37 -0.74 0.09 0.00 0.00 178.44 178.32 2cqb h HIS 23 N 0.49 -0.98 0.00 1.13 2.76 -0.62 0.15 115.15 118.07 2cqb h HIS 23 Ca 0.03 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.19 2cqb h HIS 23 Cb 0.97 0.34 0.00 0.00 1.55 0.00 0.00 27.41 30.27 2cqb h HIS 23 CO 0.04 -0.56 0.00 0.00 -1.30 0.00 0.00 177.93 176.11 2cqb n ALA 24 N -2.56 1.34 0.05 5.26 0.00 -0.90 0.73 120.51 124.44 2cqb n ALA 24 Ca -0.12 -0.03 0.08 0.00 0.00 0.00 0.00 53.44 53.38 2cqb n ALA 24 Cb 0.39 -1.12 -0.06 0.00 0.00 0.00 0.00 19.45 18.65 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 -1.50 2.40 0.08 0.00 0.00 -0.78 -4.20 120.51 116.51 2cqb n ALA 25 Ca 0.02 -0.42 0.01 0.00 0.00 0.00 0.00 53.44 53.05 2cqb n ALA 25 Cb 0.09 -0.95 0.01 0.00 0.00 0.00 0.00 19.45 18.59 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 -2.64 0.00 0.15 0.00 3.01 0.44 -4.64 117.46 113.78 2cqb n PHE 26 Ca -0.05 0.00 0.07 0.00 1.01 0.00 0.00 57.45 58.48 2cqb n PHE 26 Cb 0.65 0.00 0.55 0.00 -0.01 0.00 0.00 39.48 40.67 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 0.36 1.04 0.43 4.37 6.09 0.14 -2.91 117.51 127.03 2cqb h ILE 27 Ca 0.00 -0.08 -0.02 0.00 -1.37 0.00 0.00 64.86 63.39 2cqb h ILE 27 Cb 0.08 0.79 0.00 0.00 0.47 0.00 0.00 36.82 38.16 2cqb h ILE 27 CO 0.00 0.04 -0.21 -0.65 -3.07 0.00 0.00 178.15 174.27 2cqb h PRO 28 N 0.23 -0.56 -0.71 2.19 0.11 -1.83 -3.20 132.00 128.23 2cqb h PRO 28 Ca 0.07 0.04 0.07 0.00 0.11 0.00 0.00 66.00 66.29 2cqb h PRO 28 Cb -0.01 0.13 -0.10 0.00 0.11 0.00 0.00 31.00 31.13 2cqb h PRO 28 CO -0.01 -0.36 -0.57 0.74 -0.21 0.00 0.00 178.00 177.59 2cqb h PHE 29 N -0.60 -1.77 0.00 0.65 0.04 -1.85 -3.46 116.94 109.95 2cqb h PHE 29 Ca -0.06 0.11 0.00 0.00 2.80 0.00 0.00 57.97 60.82 2cqb h PHE 29 Cb 0.46 0.87 0.00 0.00 2.20 0.00 0.00 35.95 39.47 2cqb h PHE 29 CO -0.04 -0.43 0.00 0.41 -0.60 0.00 0.00 178.31 177.65 2cqb n GLY 30 N -1.32 4.09 2.86 -1.45 0.00 -1.21 -5.00 105.19 103.17 2cqb n GLY 30 Ca -0.00 -0.32 -0.30 0.00 0.00 0.00 0.00 46.02 45.40 2cqb n GLY 30 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2cqb s ASP 31 N 1.65 4.12 0.02 1.61 1.01 -1.26 -4.67 116.67 119.15 2cqb s ASP 31 Ca 0.00 -2.73 -0.37 0.00 0.71 0.00 0.00 52.55 50.16 2cqb s ASP 31 Cb 0.00 -1.39 -0.16 0.00 1.01 0.00 0.00 42.92 42.38 2cqb s ASP 31 CO 0.00 -0.27 1.50 -0.38 0.21 0.00 0.00 175.17 176.23 2cqb n ILE 32 N 3.45 0.10 0.00 0.77 5.41 -1.26 -3.31 119.36 124.53 2cqb n ILE 32 Ca 0.06 -0.02 -0.15 0.00 1.00 0.00 0.00 62.75 63.64 2cqb n ILE 32 Cb 0.34 -1.11 -0.14 0.00 -0.71 0.00 0.00 39.64 38.02 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 3.89 0.83 -2.01 1.39 1.35 -1.87 -3.47 112.91 113.01 2cqb h THR 33 Ca -0.47 -2.60 0.10 0.00 -0.55 0.00 0.00 66.41 62.89 2cqb h THR 33 Cb 1.31 2.52 -0.18 0.00 -1.73 0.00 0.00 68.15 70.07 2cqb h THR 33 CO 0.85 0.70 0.50 -1.81 -0.25 0.00 0.00 175.52 175.51 2cqb s ASP 34 N -6.59 -0.38 0.01 5.36 1.01 -1.26 -5.06 116.67 109.76 2cqb s ASP 34 Ca -0.12 0.17 0.03 0.00 0.71 0.00 0.00 52.55 53.34 2cqb s ASP 34 Cb 0.07 0.36 -0.01 0.00 1.01 0.00 0.00 42.92 44.35 2cqb s ASP 34 CO 0.81 -0.52 -0.09 -0.63 0.21 0.00 0.00 175.17 174.95 2cqb s ILE 35 N -2.36 0.70 -0.03 0.77 1.01 -1.26 -1.90 121.20 118.13 2cqb s ILE 35 Ca 0.02 -0.56 0.06 0.00 0.00 0.00 0.00 60.65 60.17 2cqb s ILE 35 Cb -0.01 -0.62 -0.01 0.00 0.01 0.00 0.00 42.46 41.82 2cqb s ILE 35 CO -0.05 0.07 -0.22 -1.10 0.00 0.00 0.00 174.94 173.64 2cqb s GLN 36 N -0.55 1.92 -0.10 2.79 1.11 -0.21 -5.02 119.66 119.60 2cqb s GLN 36 Ca 0.01 -0.79 0.02 0.00 0.01 0.00 0.00 55.36 54.61 2cqb s GLN 36 Cb -0.05 -1.78 0.01 0.00 -1.01 0.00 0.00 33.01 30.18 2cqb s GLN 36 CO 0.00 0.43 -0.15 0.42 0.01 0.00 0.00 175.29 176.00 2cqb s ILE 37 N -0.40 1.47 -0.43 1.08 -1.09 -1.26 -1.61 121.20 118.96 2cqb s ILE 37 Ca 0.05 -0.64 -0.28 0.00 -2.23 0.00 0.00 60.65 57.55 2cqb s ILE 37 Cb -0.10 -1.34 -0.01 0.00 -1.58 0.00 0.00 42.46 39.43 2cqb s ILE 37 CO 0.00 0.43 1.75 -2.16 -1.23 0.00 0.00 174.94 173.74 2cqb s PRO 38 N 0.88 3.17 0.24 2.79 0.04 -1.26 -4.97 135.00 135.89 2cqb s PRO 38 Ca -0.09 1.10 0.02 0.00 0.04 0.00 0.00 61.00 62.08 2cqb s PRO 38 Cb -0.15 -4.22 -0.05 0.00 0.04 0.00 0.00 34.50 30.11 2cqb s PRO 38 CO 0.00 -2.06 0.04 -0.51 0.04 0.00 0.00 177.00 174.51 2cqb s LEU 39 N 7.28 1.98 0.00 -3.56 1.43 -1.26 -3.62 118.68 120.93 2cqb s LEU 39 Ca 0.73 -1.29 0.09 0.00 -1.03 0.00 0.00 54.13 52.62 2cqb s LEU 39 Cb -0.18 -0.14 0.09 0.00 0.03 0.00 0.00 46.19 45.98 2cqb s LEU 39 CO 0.30 -0.61 0.71 -0.67 0.23 0.00 0.00 176.35 176.30 2cqb n ASP 40 N -0.44 2.25 -0.00 2.29 2.03 -1.25 -4.86 116.55 116.57 2cqb n ASP 40 Ca -0.03 -2.61 0.10 0.00 0.52 0.00 0.00 54.79 52.77 2cqb n ASP 40 Cb 0.65 -0.33 -0.14 0.00 -0.72 0.00 0.00 41.12 40.57 2cqb n ASP 40 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2cqb n TYR 41 N -2.15 0.00 -0.13 -0.67 4.11 -1.26 -2.75 117.16 114.31 2cqb n TYR 41 Ca 0.12 0.00 -0.27 0.00 -0.00 0.00 0.00 57.90 57.75 2cqb n TYR 41 Cb 0.60 -0.24 -0.11 0.00 -0.00 0.00 0.00 39.34 39.60 2cqb n TYR 41 CO 0.00 0.00 0.00 0.39 -0.00 0.00 0.00 176.86 177.25 2cqb n GLU 42 N -1.86 0.58 -0.08 -3.48 1.02 -1.26 -4.72 120.64 110.84 2cqb n GLU 42 Ca 0.00 0.36 -0.09 0.00 -0.02 0.00 0.00 57.16 57.41 2cqb n GLU 42 Cb 0.44 -1.57 -0.12 0.00 -0.02 0.00 0.00 31.44 30.17 2cqb n GLU 42 CO 0.00 0.00 0.00 0.25 1.18 0.00 0.00 177.13 178.56 2cqb n THR 43 N -4.29 1.08 -3.43 2.62 -2.24 -1.26 -5.02 114.28 101.74 2cqb n THR 43 Ca -0.48 -0.62 -0.21 0.00 -2.27 0.00 0.00 64.05 60.47 2cqb n THR 43 Cb 0.83 -0.70 0.07 0.00 -2.10 0.00 0.00 70.33 68.43 2cqb n THR 43 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 2cqb n GLU 44 N -2.67 -6.84 -4.26 -0.78 1.02 -1.11 -4.87 120.64 101.13 2cqb n GLU 44 Ca -0.27 0.73 -0.25 0.00 -0.02 0.00 0.00 57.16 57.35 2cqb n GLU 44 Cb 0.98 -5.47 -0.08 0.00 -0.02 0.00 0.00 31.44 26.86 2cqb n GLU 44 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 2cqb s LYS 45 N -6.12 2.25 0.19 3.49 1.02 -1.26 -4.55 119.74 114.76 2cqb s LYS 45 Ca 0.50 -1.26 0.04 0.00 0.02 0.00 0.00 55.97 55.27 2cqb s LYS 45 Cb -0.22 -2.23 -0.03 0.00 -0.52 0.00 0.00 37.83 34.83 2cqb s LYS 45 CO 0.62 0.42 0.30 -3.38 -0.92 0.00 0.00 175.35 172.38 2cqb s HIS 46 N -1.91 3.43 -0.07 3.18 -3.43 -1.24 -3.77 115.29 111.48 2cqb s HIS 46 Ca 0.28 0.05 -0.04 0.00 -0.80 0.00 0.00 55.06 54.55 2cqb s HIS 46 Cb -0.08 -1.61 -0.27 0.00 -1.43 0.00 0.00 32.58 29.19 2cqb s HIS 46 CO 0.18 0.49 0.55 0.00 -2.00 0.00 0.00 174.74 173.96 2cqb h ARG 47 N 1.79 0.24 0.00 -0.38 2.47 -1.98 -3.48 114.38 113.04 2cqb h ARG 47 Ca -0.50 -0.41 0.00 0.00 -1.26 0.00 0.00 59.98 57.81 2cqb h ARG 47 Cb 1.21 0.15 0.00 0.00 -1.65 0.00 0.00 29.97 29.68 2cqb h ARG 47 CO 0.65 1.10 0.00 0.41 0.56 0.00 0.00 179.97 182.69 2cqb n GLY 48 N 1.85 -0.18 3.60 0.04 0.00 -1.26 -4.93 105.19 104.31 2cqb n GLY 48 Ca -0.26 0.03 -0.03 0.00 0.00 0.00 0.00 46.02 45.76 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 0.32 1.61 -0.12 -1.26 -1.95 117.98 116.48 2cqb s PHE 49 Ca 0.00 0.04 -0.15 0.00 -0.05 0.00 0.00 56.93 56.77 2cqb s PHE 49 Cb 0.00 0.53 0.06 0.00 -0.63 0.00 0.00 43.02 42.97 2cqb s PHE 49 CO 0.00 -0.24 0.78 0.00 -0.05 0.00 0.00 175.22 175.72 2cqb n ALA 50 N -0.21 -1.84 -3.70 1.99 0.00 -0.72 -4.23 120.51 111.81 2cqb n ALA 50 Ca -0.02 -1.13 -0.25 0.00 0.00 0.00 0.00 53.44 52.04 2cqb n ALA 50 Cb 0.60 0.85 -0.17 0.00 0.00 0.00 0.00 19.45 20.73 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 -2.60 1.35 -0.06 0.00 0.08 -0.64 -1.62 117.98 114.49 2cqb s PHE 51 Ca 0.16 -0.57 0.03 0.00 0.12 0.00 0.00 56.93 56.67 2cqb s PHE 51 Cb -0.04 -1.08 -0.02 0.00 -0.57 0.00 0.00 43.02 41.30 2cqb s PHE 51 CO 0.10 -0.38 -0.14 0.08 -0.10 0.00 0.00 175.22 174.78 2cqb s VAL 52 N 1.23 3.04 0.02 -0.44 1.01 -0.80 -1.04 120.40 123.41 2cqb s VAL 52 Ca -0.04 -0.72 -0.00 0.00 0.00 0.00 0.00 61.98 61.21 2cqb s VAL 52 Cb -0.14 -2.20 -0.04 0.00 0.00 0.00 0.00 36.38 34.00 2cqb s VAL 52 CO -0.03 0.58 0.12 -1.61 0.00 0.00 0.00 175.10 174.17 2cqb s GLU 53 N -0.54 3.17 -0.04 2.72 2.02 -0.80 -0.18 118.70 125.05 2cqb s GLU 53 Ca 0.07 -0.48 0.06 0.00 0.02 0.00 0.00 54.97 54.64 2cqb s GLU 53 Cb -0.12 -2.92 -0.02 0.00 0.10 0.00 0.00 34.13 31.18 2cqb s GLU 53 CO 0.01 0.63 -0.20 -0.06 0.02 0.00 0.00 175.26 175.66 2cqb s PHE 54 N -1.30 2.52 0.50 1.61 0.40 -1.16 -3.19 117.98 117.36 2cqb s PHE 54 Ca 0.27 -0.37 0.28 0.00 -0.60 0.00 0.00 56.93 56.51 2cqb s PHE 54 Cb -0.12 -1.58 1.38 0.00 0.51 0.00 0.00 43.02 43.20 2cqb s PHE 54 CO 0.18 0.02 1.85 1.49 0.70 0.00 0.00 175.22 179.47 2cqb h GLU 55 N 5.56 0.12 -5.02 0.44 4.81 -1.91 -3.43 114.58 115.16 2cqb h GLU 55 Ca -0.42 -0.01 -0.52 0.00 -0.13 0.00 0.00 59.36 58.29 2cqb h GLU 55 Cb 1.14 -0.03 -0.13 0.00 0.63 0.00 0.00 28.75 30.36 2cqb h GLU 55 CO 0.49 0.08 -0.53 -0.51 -0.73 0.00 0.00 179.01 177.81 2cqb s LEU 56 N -8.81 1.93 -0.13 1.64 1.43 -1.26 -5.08 118.68 108.40 2cqb s LEU 56 Ca -0.06 -1.63 -0.16 0.00 -1.03 0.00 0.00 54.13 51.25 2cqb s LEU 56 Cb 0.23 -0.02 -0.25 0.00 0.03 0.00 0.00 46.19 46.17 2cqb s LEU 56 CO 0.79 -0.90 0.44 0.00 0.23 0.00 0.00 176.35 176.90 2cqb h ALA 57 N 1.93 0.25 -0.54 4.21 0.00 -1.84 -3.31 119.26 119.96 2cqb h ALA 57 Ca -0.35 -1.17 0.06 0.00 0.00 0.00 0.00 54.91 53.46 2cqb h ALA 57 Cb 1.26 0.58 -0.05 0.00 0.00 0.00 0.00 17.79 19.58 2cqb h ALA 57 CO 0.56 0.88 0.24 1.05 0.00 0.00 0.00 179.25 181.98 2cqb h GLU 58 N -0.41 0.44 -0.97 0.00 4.11 -1.98 -1.49 114.58 114.28 2cqb h GLU 58 Ca -0.33 -0.03 0.06 0.00 0.07 0.00 0.00 59.36 59.13 2cqb h GLU 58 Cb 1.69 -0.10 -0.06 0.00 0.50 0.00 0.00 28.75 30.78 2cqb h GLU 58 CO -0.00 0.29 0.63 -0.44 0.07 0.00 0.00 179.01 179.56 2cqb h ASP 59 N 0.46 1.02 0.15 3.06 3.32 -1.95 -1.93 116.42 120.54 2cqb h ASP 59 Ca 0.25 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.30 2cqb h ASP 59 Cb 0.22 -0.21 0.00 0.00 0.22 0.00 0.00 39.33 39.56 2cqb h ASP 59 CO -0.21 0.67 -0.07 0.00 -1.72 0.00 0.00 179.24 177.90 2cqb h ALA 60 N 1.43 -0.19 -0.76 3.45 0.00 -1.39 -1.67 119.26 120.12 2cqb h ALA 60 Ca 0.41 -0.11 0.11 0.00 0.00 0.00 0.00 54.91 55.33 2cqb h ALA 60 Cb 0.11 0.08 -0.08 0.00 0.00 0.00 0.00 17.79 17.90 2cqb h ALA 60 CO -0.16 -0.53 0.37 0.00 0.00 0.00 0.00 179.25 178.93 2cqb h ALA 61 N 0.49 1.07 -0.45 0.00 0.00 -0.99 -0.38 119.26 119.00 2cqb h ALA 61 Ca -0.02 0.07 -0.06 0.00 0.00 0.00 0.00 54.91 54.90 2cqb h ALA 61 Cb 0.27 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.03 2cqb h ALA 61 CO 0.03 -0.08 0.02 0.00 0.00 0.00 0.00 179.25 179.23 2cqb h ALA 62 N 1.48 1.19 -0.56 0.00 0.00 -1.22 -2.29 119.26 117.86 2cqb h ALA 62 Ca 0.39 -0.24 -0.06 0.00 0.00 0.00 0.00 54.91 55.00 2cqb h ALA 62 Cb 0.48 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 2cqb h ALA 62 CO -0.31 0.53 0.09 0.00 0.00 0.00 0.00 179.25 179.56 2cqb h ALA 63 N 1.34 1.10 0.39 0.00 0.00 -0.13 -2.83 119.26 119.13 2cqb h ALA 63 Ca 0.14 -0.24 -0.02 0.00 0.00 0.00 0.00 54.91 54.79 2cqb h ALA 63 Cb 0.39 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.96 2cqb h ALA 63 CO 0.01 0.59 -0.19 0.82 0.00 0.00 0.00 179.25 180.48 2cqb h ILE 64 N 0.85 0.48 -1.25 0.00 2.04 -0.98 0.36 117.51 118.99 2cqb h ILE 64 Ca 0.17 -0.60 0.36 0.00 1.00 0.00 0.00 64.86 65.80 2cqb h ILE 64 Cb 0.38 0.71 -0.05 0.00 -0.74 0.00 0.00 36.82 37.12 2cqb h ILE 64 CO 0.01 0.09 0.90 0.44 0.00 0.00 0.00 178.15 179.58 2cqb h ASP 65 N -0.93 0.02 0.00 1.72 5.19 -1.42 0.48 116.42 121.49 2cqb h ASP 65 Ca -0.05 0.01 0.00 0.00 -0.62 0.00 0.00 57.03 56.36 2cqb h ASP 65 Cb 0.55 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.06 2cqb h ASP 65 CO 0.09 0.00 0.00 0.59 -3.12 0.00 0.00 179.24 176.80 2cqb n ASN 66 N -4.18 0.00 -0.30 6.45 3.02 -1.07 -4.34 115.26 114.83 2cqb n ASN 66 Ca 0.27 0.10 0.34 0.00 -0.03 0.00 0.00 54.58 55.26 2cqb n ASN 66 Cb 1.30 -0.25 0.58 0.00 -0.61 0.00 0.00 39.78 40.80 2cqb n ASN 66 CO 0.00 0.00 0.00 0.24 -2.62 0.00 0.00 177.26 174.88 2cqb h MET 67 N 0.00 0.00 -6.19 3.52 2.86 -0.23 -3.39 114.93 111.49 2cqb h MET 67 Ca 0.00 0.00 -0.70 0.00 -2.06 0.00 0.00 59.70 56.94 2cqb h MET 67 Cb 0.00 0.00 0.02 0.00 0.06 0.00 0.00 31.60 31.68 2cqb h MET 67 CO 0.00 0.00 0.92 -1.71 1.06 0.00 0.00 176.91 177.18 2cqb n ASN 68 N -3.52 2.60 -3.28 1.22 2.85 0.17 -0.05 115.26 115.24 2cqb n ASN 68 Ca 0.27 1.05 -0.23 0.00 -0.11 0.00 0.00 54.58 55.56 2cqb n ASN 68 Cb 1.53 -1.20 0.01 0.00 1.24 0.00 0.00 39.78 41.36 2cqb n ASN 68 CO 0.00 0.00 0.00 -0.62 -2.11 0.00 0.00 177.26 174.53 2cqb n GLU 69 N 5.43 -4.18 -1.16 1.20 1.02 -0.80 -4.92 120.64 117.24 2cqb n GLU 69 Ca 0.25 0.65 -0.18 0.00 -0.02 0.00 0.00 57.16 57.85 2cqb n GLU 69 Cb 0.17 -5.43 0.13 0.00 -0.02 0.00 0.00 31.44 26.29 2cqb n GLU 69 CO 0.00 0.00 0.00 -1.13 1.18 0.00 0.00 177.13 177.18 2cqb n SER 70 N -2.43 0.01 -4.07 1.62 3.41 0.92 -4.80 113.62 108.29 2cqb n SER 70 Ca -0.05 -1.28 -0.32 0.00 -0.26 0.00 0.00 58.87 56.96 2cqb n SER 70 Cb 0.57 -0.63 -0.15 0.00 -0.26 0.00 0.00 64.21 63.74 2cqb n SER 70 CO 0.00 0.00 0.00 -0.70 -0.16 0.00 0.00 175.04 174.18 2cqb s GLU 71 N -4.79 2.10 -0.07 4.33 2.12 -1.26 -2.59 118.70 118.54 2cqb s GLU 71 Ca 0.46 -1.46 0.03 0.00 0.36 0.00 0.00 54.97 54.37 2cqb s GLU 71 Cb -0.01 -2.98 0.01 0.00 0.26 0.00 0.00 34.13 31.40 2cqb s GLU 71 CO 0.33 -0.65 -0.16 -1.17 -0.54 0.00 0.00 175.26 173.06 2cqb s LEU 72 N 1.07 1.81 -1.53 2.70 2.96 0.14 -4.75 118.68 121.08 2cqb s LEU 72 Ca -0.05 -0.38 -0.13 0.00 -0.22 0.00 0.00 54.13 53.36 2cqb s LEU 72 Cb -0.20 -1.02 0.08 0.00 0.50 0.00 0.00 46.19 45.56 2cqb s LEU 72 CO -0.05 0.09 0.91 0.49 -1.32 0.00 0.00 176.35 176.46 2cqb n PHE 73 N 3.65 -2.16 -2.25 5.38 3.01 -1.26 -0.40 117.46 123.43 2cqb n PHE 73 Ca -0.21 0.88 -0.17 0.00 1.01 0.00 0.00 57.45 58.96 2cqb n PHE 73 Cb 0.52 -3.87 -0.01 0.00 -0.01 0.00 0.00 39.48 36.11 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 -1.65 -0.15 3.10 1.37 0.00 -1.26 -4.99 105.19 101.60 2cqb n GLY 74 Ca -0.00 -0.18 -0.07 0.00 0.00 0.00 0.00 46.02 45.77 2cqb n GLY 74 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2cqb s ARG 75 N -4.72 0.63 -0.46 1.61 0.52 0.47 -5.13 118.95 111.88 2cqb s ARG 75 Ca 0.00 -1.23 -0.14 0.00 -0.52 0.00 0.00 55.73 53.84 2cqb s ARG 75 Cb 0.00 0.16 0.08 0.00 0.52 0.00 0.00 34.95 35.71 2cqb s ARG 75 CO 0.00 -0.10 0.37 0.99 0.02 0.00 0.00 175.30 176.58 2cqb s THR 76 N -3.87 5.03 0.25 0.02 2.01 -1.26 0.26 115.64 118.07 2cqb s THR 76 Ca 0.07 -1.14 -0.06 0.00 0.31 0.00 0.00 61.69 60.88 2cqb s THR 76 Cb 0.08 -4.02 -0.06 0.00 0.01 0.00 0.00 72.50 68.51 2cqb s THR 76 CO -0.09 -0.57 0.52 0.27 -0.69 0.00 0.00 174.62 174.06 2cqb s ILE 77 N 1.60 5.03 -0.03 1.82 -4.36 -1.07 -4.74 121.20 119.45 2cqb s ILE 77 Ca 0.04 0.12 0.02 0.00 -0.26 0.00 0.00 60.65 60.56 2cqb s ILE 77 Cb -0.24 -3.69 -0.03 0.00 1.25 0.00 0.00 42.46 39.74 2cqb s ILE 77 CO 0.06 -0.21 -0.06 -0.60 0.24 0.00 0.00 174.94 174.37 2cqb s ARG 78 N -3.26 2.68 -0.04 0.37 6.06 -0.24 -1.91 118.95 122.61 2cqb s ARG 78 Ca 0.44 -0.62 0.03 0.00 -2.50 0.00 0.00 55.73 53.08 2cqb s ARG 78 Cb -0.11 -2.57 0.00 0.00 0.06 0.00 0.00 34.95 32.34 2cqb s ARG 78 CO 0.27 0.64 -0.12 0.08 -2.50 0.00 0.00 175.30 173.67 2cqb s VAL 79 N -0.92 1.04 0.05 7.11 1.01 -1.26 -0.11 120.40 127.31 2cqb s VAL 79 Ca 0.15 -0.48 -0.27 0.00 0.00 0.00 0.00 61.98 61.38 2cqb s VAL 79 Cb -0.11 -0.92 0.09 0.00 0.00 0.00 0.00 36.38 35.44 2cqb s VAL 79 CO 0.05 0.32 0.87 0.21 0.00 0.00 0.00 175.10 176.55 2cqb s ASN 80 N 0.27 -0.35 0.24 3.32 3.84 -0.75 -4.70 114.94 116.82 2cqb s ASN 80 Ca -0.06 -0.09 -0.31 0.00 0.21 0.00 0.00 52.86 52.61 2cqb s ASN 80 Cb -0.11 0.43 -0.14 0.00 -0.55 0.00 0.00 41.25 40.88 2cqb s ASN 80 CO 0.02 -0.72 1.34 0.18 -2.79 0.00 0.00 177.10 175.13 2cqb n LEU 81 N -0.30 2.82 -4.65 3.21 4.77 -1.26 0.04 117.00 121.62 2cqb n LEU 81 Ca -0.09 1.15 -0.48 0.00 -0.03 0.00 0.00 56.01 56.56 2cqb n LEU 81 Cb 0.62 -1.39 -0.05 0.00 -2.33 0.00 0.00 43.42 40.27 2cqb n LEU 81 CO 0.11 -0.66 1.10 0.00 -1.33 0.00 0.00 177.39 176.62 2cqb n ALA 82 N 1.67 0.65 -1.61 -1.18 0.00 -1.10 -4.67 120.51 114.27 2cqb n ALA 82 Ca 0.12 0.47 -0.34 0.00 0.00 0.00 0.00 53.44 53.68 2cqb n ALA 82 Cb 0.31 -2.27 0.04 0.00 0.00 0.00 0.00 19.45 17.53 2cqb n ALA 82 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 177.50 175.91 2cqb s LYS 83 N 0.79 2.90 -0.28 0.00 -2.85 -1.26 -4.94 119.74 114.10 2cqb s LYS 83 Ca 0.81 1.60 -0.29 0.00 -1.00 0.00 0.00 55.97 57.09 2cqb s LYS 83 Cb -0.76 -1.94 -0.02 0.00 -2.06 0.00 0.00 37.83 33.04 2cqb s LYS 83 CO 0.41 -1.21 1.65 -1.25 0.10 0.00 0.00 175.35 175.05 2cqb s PRO 84 N -3.67 3.61 1.17 1.78 0.04 -1.26 -4.99 135.00 131.68 2cqb s PRO 84 Ca 0.72 1.49 -0.17 0.00 0.04 0.00 0.00 61.00 63.08 2cqb s PRO 84 Cb -0.25 -4.09 0.21 0.00 0.04 0.00 0.00 34.50 30.42 2cqb s PRO 84 CO 0.36 -1.52 0.42 0.00 0.04 0.00 0.00 177.00 176.30 2cqb n MET 85 N 7.98 -2.69 -3.15 4.56 0.00 -1.26 -5.05 117.12 117.51 2cqb n MET 85 Ca 0.20 -0.78 0.05 0.00 0.00 0.00 0.00 57.70 57.16 2cqb n MET 85 Cb 0.46 -1.72 -0.01 0.00 0.00 0.00 0.00 33.22 31.95 2cqb n MET 85 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 175.97 176.47 2cqb s ARG 86 N -3.91 0.27 0.39 3.17 3.00 -1.26 -5.18 118.95 115.43 2cqb s ARG 86 Ca 0.53 0.38 0.08 0.00 -1.00 0.00 0.00 55.73 55.72 2cqb s ARG 86 Cb -0.12 0.20 -0.06 0.00 0.00 0.00 0.00 34.95 34.97 2cqb s ARG 86 CO 0.53 -0.40 0.07 0.96 0.00 0.00 0.00 175.30 176.45 2cqb s ILE 87 N 2.92 2.32 0.18 4.11 -4.36 -1.26 -5.16 121.20 119.96 2cqb s ILE 87 Ca 0.13 -1.89 -0.09 0.00 -0.26 0.00 0.00 60.65 58.54 2cqb s ILE 87 Cb -0.08 -2.92 -0.01 0.00 1.25 0.00 0.00 42.46 40.70 2cqb s ILE 87 CO -0.19 -0.07 0.30 -0.54 0.24 0.00 0.00 174.94 174.69 2cqb s LYS 88 N -3.78 1.21 -0.05 0.37 -0.14 -1.26 -5.17 119.74 110.92 2cqb s LYS 88 Ca 0.37 -1.21 0.03 0.00 -1.36 0.00 0.00 55.97 53.80 2cqb s LYS 88 Cb 0.04 0.39 0.01 0.00 -1.68 0.00 0.00 37.83 36.58 2cqb s LYS 88 CO 0.20 -0.45 -0.13 -1.21 -0.76 0.00 0.00 175.35 173.00 2cqb s GLU 89 N -3.98 1.62 -0.12 1.68 8.01 -1.26 -5.12 118.70 119.53 2cqb s GLU 89 Ca 0.19 -0.45 -0.22 0.00 0.01 0.00 0.00 54.97 54.50 2cqb s GLU 89 Cb 0.03 -1.37 -0.03 0.00 -4.31 0.00 0.00 34.13 28.44 2cqb s GLU 89 CO 0.02 0.09 0.67 -1.54 0.01 0.00 0.00 175.26 174.52 2cqb s SER 90 N 0.43 6.88 0.10 -0.19 1.04 -1.26 -5.04 113.70 115.66 2cqb s SER 90 Ca -0.10 1.06 -0.25 0.00 0.48 0.00 0.00 55.95 57.14 2cqb s SER 90 Cb -0.14 -2.39 0.08 0.00 0.10 0.00 0.00 66.02 63.68 2cqb s SER 90 CO 0.03 -0.17 0.71 -0.83 0.98 0.00 0.00 173.24 173.96 2cqb s GLY 91 N 0.92 -0.55 0.19 7.32 0.00 -1.26 -5.15 107.32 108.79 2cqb s GLY 91 Ca 0.34 0.66 -0.30 0.00 0.00 0.00 0.00 44.72 45.42 2cqb s GLY 91 CO 0.15 0.22 1.31 2.56 0.00 0.00 0.00 173.10 177.33 2cqb s PRO 92 N -3.52 4.39 0.17 2.90 0.04 -1.26 -5.04 135.00 132.68 2cqb s PRO 92 Ca 0.03 2.05 0.05 0.00 0.04 0.00 0.00 61.00 63.16 2cqb s PRO 92 Cb -0.01 -3.20 -0.05 0.00 0.04 0.00 0.00 34.50 31.28 2cqb s PRO 92 CO -0.11 -0.26 -0.10 -1.54 0.04 0.00 0.00 177.00 175.03 2cqb s SER 93 N 0.39 2.00 -1.63 6.66 1.04 -1.26 -4.80 113.70 116.11 2cqb s SER 93 Ca 0.57 -1.03 -0.17 0.00 0.48 0.00 0.00 55.95 55.79 2cqb s SER 93 Cb -0.36 -0.04 0.17 0.00 0.10 0.00 0.00 66.02 65.89 2cqb s SER 93 CO 0.38 -0.31 0.43 -0.24 0.98 0.00 0.00 173.24 174.48 2cqb n SER 94 N -0.27 -1.14 0.00 7.02 2.88 -1.26 -5.36 113.62 115.50 2cqb n SER 94 Ca -0.09 -1.12 0.00 0.00 -1.33 0.00 0.00 58.87 56.33 2cqb n SER 94 Cb 0.61 -1.43 0.00 0.00 -0.75 0.00 0.00 64.21 62.64 2cqb n SER 94 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42