#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1cqk s ALA 5 N 0.00 2.04 0.25 3.55 0.00 -0.64 -4.96 121.76 122.00 1cqk s ALA 5 Ca 0.00 -1.23 -0.30 0.00 0.00 0.00 0.00 51.96 50.43 1cqk s ALA 5 Cb 0.00 -1.29 -0.10 0.00 0.00 0.00 0.00 23.12 21.72 1cqk s ALA 5 CO 0.00 -0.82 1.51 0.00 0.00 0.00 0.00 175.76 176.44 1cqk s ALA 6 N 1.38 3.69 0.56 0.00 0.00 -1.26 -2.09 121.76 124.04 1cqk s ALA 6 Ca -0.01 1.41 -0.19 0.00 0.00 0.00 0.00 51.96 53.16 1cqk s ALA 6 Cb -0.16 -3.59 -0.05 0.00 0.00 0.00 0.00 23.12 19.31 1cqk s ALA 6 CO -0.08 -0.82 1.15 -1.25 0.00 0.00 0.00 175.76 174.76 1cqk s PRO 7 N -0.16 3.23 -0.23 0.00 0.04 -1.26 -4.62 135.00 132.00 1cqk s PRO 7 Ca 0.62 1.67 -0.14 0.00 0.04 0.00 0.00 61.00 63.19 1cqk s PRO 7 Cb -0.44 -1.98 -0.04 0.00 0.04 0.00 0.00 34.50 32.08 1cqk s PRO 7 CO 0.43 -0.96 0.33 -0.65 0.04 0.00 0.00 177.00 176.19 1cqk s GLN 8 N -3.32 4.10 -0.26 4.56 -1.52 -0.44 -4.93 119.66 117.85 1cqk s GLN 8 Ca 0.74 0.04 -0.06 0.00 -1.95 0.00 0.00 55.36 54.12 1cqk s GLN 8 Cb -0.26 -3.58 -0.01 0.00 -0.22 0.00 0.00 33.01 28.95 1cqk s GLN 8 CO 0.29 -0.10 0.05 0.08 -0.25 0.00 0.00 175.29 175.37 1cqk s VAL 9 N 1.51 3.98 -0.07 1.09 1.01 -1.26 -1.56 120.40 125.10 1cqk s VAL 9 Ca 0.15 -0.45 0.05 0.00 0.00 0.00 0.00 61.98 61.73 1cqk s VAL 9 Cb -0.15 -2.93 -0.00 0.00 0.00 0.00 0.00 36.38 33.30 1cqk s VAL 9 CO 0.08 0.25 -0.21 -0.31 0.00 0.00 0.00 175.10 174.91 1cqk s TYR 10 N 1.54 2.17 -0.16 5.22 2.02 0.25 -5.00 117.35 123.39 1cqk s TYR 10 Ca 0.05 -0.74 -0.07 0.00 -0.37 0.00 0.00 57.07 55.95 1cqk s TYR 10 Cb -0.16 -1.45 -0.04 0.00 -0.40 0.00 0.00 41.96 39.91 1cqk s TYR 10 CO 0.02 -0.27 0.06 0.99 -1.57 0.00 0.00 175.55 174.78 1cqk s THR 11 N 0.13 4.81 -0.10 -0.71 2.01 -1.26 0.05 115.64 120.57 1cqk s THR 11 Ca -0.09 -0.03 0.02 0.00 0.31 0.00 0.00 61.69 61.89 1cqk s THR 11 Cb -0.15 -3.14 0.01 0.00 0.01 0.00 0.00 72.50 69.24 1cqk s THR 11 CO 0.05 0.50 -0.15 -0.63 -0.69 0.00 0.00 174.62 173.70 1cqk s ILE 12 N 0.00 1.43 1.04 1.82 1.01 0.62 -4.99 121.20 122.14 1cqk s ILE 12 Ca 0.06 -0.61 -0.15 0.00 0.00 0.00 0.00 60.65 59.94 1cqk s ILE 12 Cb -0.12 -1.31 0.21 0.00 0.01 0.00 0.00 42.46 41.25 1cqk s ILE 12 CO 0.01 0.43 1.15 -2.16 0.00 0.00 0.00 174.94 174.37 1cqk s PRO 13 N 0.92 0.04 0.42 2.79 0.04 -1.26 -1.57 135.00 136.38 1cqk s PRO 13 Ca -0.08 0.07 -0.25 0.00 0.04 0.00 0.00 61.00 60.77 1cqk s PRO 13 Cb -0.15 -1.73 -0.08 0.00 0.04 0.00 0.00 34.50 32.57 1cqk s PRO 13 CO -0.00 -2.90 1.29 -2.14 0.04 0.00 0.00 177.00 173.30 1cqk s PRO 14 N -5.38 3.89 0.56 0.56 0.02 -1.22 -4.72 135.00 128.70 1cqk s PRO 14 Ca 0.68 2.13 -0.20 0.00 0.02 0.00 0.00 61.00 63.63 1cqk s PRO 14 Cb -0.12 -2.69 -0.04 0.00 0.02 0.00 0.00 34.50 31.67 1cqk s PRO 14 CO 0.55 -0.55 1.24 -2.14 -0.33 0.00 0.00 177.00 175.77 1cqk s PRO 15 N -2.33 3.11 0.39 5.54 0.02 -1.26 -4.91 135.00 135.57 1cqk s PRO 15 Ca 0.59 1.93 0.12 0.00 0.02 0.00 0.00 61.00 63.65 1cqk s PRO 15 Cb -0.37 -2.08 0.92 0.00 0.02 0.00 0.00 34.50 32.99 1cqk s PRO 15 CO 0.47 -1.12 1.92 1.25 -0.33 0.00 0.00 177.00 179.20 1cqk h LEU 16 N 1.19 0.51 -0.33 -5.54 7.12 -2.02 -0.64 115.31 115.60 1cqk h LEU 16 Ca -0.50 0.02 0.00 0.00 0.13 0.00 0.00 57.88 57.53 1cqk h LEU 16 Cb 1.29 -0.08 0.00 0.00 -0.53 0.00 0.00 40.66 41.34 1cqk h LEU 16 CO 0.56 0.29 0.00 -0.62 -0.13 0.00 0.00 178.44 178.54 1cqk n GLU 17 N -4.50 0.19 0.00 1.25 1.02 -1.26 -2.51 120.64 114.82 1cqk n GLU 17 Ca 0.14 0.30 0.12 0.00 -0.02 0.00 0.00 57.16 57.70 1cqk n GLU 17 Cb 0.43 -1.79 0.28 0.00 -0.02 0.00 0.00 31.44 30.35 1cqk n GLU 17 CO 0.00 0.00 0.00 0.94 1.18 0.00 0.00 177.13 179.25 1cqk n GLN 18 N -2.12 0.93 0.00 3.49 7.27 -0.25 -4.13 117.38 122.56 1cqk n GLN 18 Ca 0.04 -0.61 0.13 0.00 0.07 0.00 0.00 57.00 56.63 1cqk n GLN 18 Cb 0.30 -1.49 0.79 0.00 2.41 0.00 0.00 30.24 32.26 1cqk n GLN 18 CO 0.00 0.00 0.00 -1.33 0.07 0.00 0.00 177.06 175.80 1cqk n MET 19 N -0.50 0.85 0.02 3.69 2.81 -1.05 -2.87 117.12 120.07 1cqk n MET 19 Ca 0.11 0.00 0.11 0.00 -1.81 0.00 0.00 57.70 56.12 1cqk n MET 19 Cb 0.38 -1.49 0.01 0.00 -0.71 0.00 0.00 33.22 31.41 1cqk n MET 19 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1cqk n ALA 20 N -0.99 3.46 -1.97 3.04 0.00 -1.26 -4.93 120.51 117.85 1cqk n ALA 20 Ca 0.20 -0.42 -0.25 0.00 0.00 0.00 0.00 53.44 52.97 1cqk n ALA 20 Cb 0.09 -0.96 0.06 0.00 0.00 0.00 0.00 19.45 18.64 1cqk n ALA 20 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1cqk s LYS 21 N -3.19 2.40 0.24 0.00 -0.14 -1.14 -5.01 119.74 112.90 1cqk s LYS 21 Ca 0.04 -0.29 0.19 0.00 -1.36 0.00 0.00 55.97 54.54 1cqk s LYS 21 Cb 0.14 -2.24 0.06 0.00 -1.68 0.00 0.00 37.83 34.11 1cqk s LYS 21 CO 0.81 -1.04 1.24 -0.44 -0.76 0.00 0.00 175.35 175.15 1cqk h ASP 22 N -0.40 0.00 -3.65 2.83 3.32 -1.92 -3.45 116.42 113.15 1cqk h ASP 22 Ca -0.44 0.00 -0.67 0.00 0.02 0.00 0.00 57.03 55.94 1cqk h ASP 22 Cb 1.30 0.00 -0.26 0.00 0.22 0.00 0.00 39.33 40.60 1cqk h ASP 22 CO 0.59 0.31 -0.77 -0.76 -1.72 0.00 0.00 179.24 176.89 1cqk s LEU 23 N -6.01 2.69 0.38 1.55 2.01 -1.26 0.35 118.68 118.39 1cqk s LEU 23 Ca 0.02 -0.28 0.07 0.00 0.01 0.00 0.00 54.13 53.95 1cqk s LEU 23 Cb 0.08 -1.58 -0.07 0.00 0.01 0.00 0.00 46.19 44.63 1cqk s LEU 23 CO 0.76 0.25 -0.01 0.68 1.01 0.00 0.00 176.35 179.03 1cqk s VAL 24 N -0.13 1.94 -0.04 -1.59 -7.23 0.45 -4.85 120.40 108.95 1cqk s VAL 24 Ca -0.01 -2.05 0.05 0.00 -1.81 0.00 0.00 61.98 58.16 1cqk s VAL 24 Cb -0.14 -2.88 -0.01 0.00 0.56 0.00 0.00 36.38 33.92 1cqk s VAL 24 CO 0.03 -0.06 -0.19 -0.44 -0.31 0.00 0.00 175.10 174.14 1cqk s SER 25 N -3.65 2.30 -0.10 4.85 0.01 -1.26 -1.29 113.70 114.56 1cqk s SER 25 Ca 0.34 -0.37 -0.01 0.00 1.31 0.00 0.00 55.95 57.23 1cqk s SER 25 Cb 0.08 -0.52 -0.03 0.00 0.21 0.00 0.00 66.02 65.76 1cqk s SER 25 CO 0.17 0.19 -0.05 -0.76 0.41 0.00 0.00 173.24 173.20 1cqk s LEU 26 N -0.14 3.23 -0.05 2.44 1.43 -0.11 -3.46 118.68 122.02 1cqk s LEU 26 Ca -0.00 -0.04 0.05 0.00 -1.03 0.00 0.00 54.13 53.11 1cqk s LEU 26 Cb -0.11 -1.73 -0.02 0.00 0.03 0.00 0.00 46.19 44.37 1cqk s LEU 26 CO 0.01 0.31 -0.19 -0.89 0.23 0.00 0.00 176.35 175.82 1cqk s THR 27 N -0.47 2.61 -0.26 5.49 2.01 -0.61 -1.35 115.64 123.06 1cqk s THR 27 Ca 0.07 -0.88 -0.03 0.00 0.31 0.00 0.00 61.69 61.17 1cqk s THR 27 Cb -0.12 -1.99 0.02 0.00 0.01 0.00 0.00 72.50 70.42 1cqk s THR 27 CO 0.02 0.58 -0.03 0.00 -0.69 0.00 0.00 174.62 174.50 1cqk s MET 29 N 1.36 3.26 -0.27 0.00 1.75 0.11 -1.80 119.30 123.71 1cqk s MET 29 Ca 0.01 -0.79 -0.00 0.00 -1.25 0.00 0.00 55.69 53.66 1cqk s MET 29 Cb -0.17 -3.89 0.04 0.00 2.84 0.00 0.00 34.83 33.66 1cqk s MET 29 CO -0.03 -0.61 -0.06 0.42 -0.65 0.00 0.00 175.02 174.09 1cqk s ILE 30 N 1.76 2.67 0.44 10.11 1.01 -0.71 -0.58 121.20 135.90 1cqk s ILE 30 Ca 0.07 -1.31 0.03 0.00 0.00 0.00 0.00 60.65 59.43 1cqk s ILE 30 Cb -0.18 -2.47 -0.03 0.00 0.01 0.00 0.00 42.46 39.79 1cqk s ILE 30 CO 0.11 0.05 0.06 0.42 0.00 0.00 0.00 174.94 175.58 1cqk s THR 31 N 1.24 1.01 -1.45 2.92 -4.23 -0.60 -0.67 115.64 113.86 1cqk s THR 31 Ca -0.04 -2.00 -0.11 0.00 -1.18 0.00 0.00 61.69 58.36 1cqk s THR 31 Cb -0.18 -2.39 0.07 0.00 1.34 0.00 0.00 72.50 71.33 1cqk s THR 31 CO -0.04 0.00 0.71 0.47 -0.54 0.00 0.00 174.62 175.22 1cqk n ASP 32 N -1.18 -4.48 -4.64 3.99 8.00 -0.85 -1.32 116.55 116.06 1cqk n ASP 32 Ca -0.10 -0.56 -0.23 0.00 0.71 0.00 0.00 54.79 54.61 1cqk n ASP 32 Cb 0.66 -3.63 -0.07 0.00 -0.02 0.00 0.00 41.12 38.05 1cqk n ASP 32 CO 0.00 0.00 0.00 0.72 -0.39 0.00 0.00 177.20 177.53 1cqk s PHE 33 N -3.13 2.65 -0.28 1.24 -0.12 -0.88 -4.54 117.98 112.93 1cqk s PHE 33 Ca 0.51 -0.27 -0.22 0.00 -0.05 0.00 0.00 56.93 56.90 1cqk s PHE 33 Cb -0.26 -1.26 0.09 0.00 -0.63 0.00 0.00 43.02 40.96 1cqk s PHE 33 CO 0.63 0.58 0.81 0.12 -0.05 0.00 0.00 175.22 177.31 1cqk s PHE 34 N -2.37 -0.75 0.41 3.49 5.36 -0.89 -0.45 117.98 122.78 1cqk s PHE 34 Ca 0.32 1.72 -0.07 0.00 -0.96 0.00 0.00 56.93 57.94 1cqk s PHE 34 Cb -0.05 0.38 0.10 0.00 -0.34 0.00 0.00 43.02 43.11 1cqk s PHE 34 CO 0.20 -0.37 0.38 -0.35 -1.46 0.00 0.00 175.22 173.62 1cqk n PRO 35 N 3.01 -1.66 0.21 10.12 -0.04 -1.26 -1.62 135.00 143.76 1cqk n PRO 35 Ca -0.15 -0.60 0.08 0.00 -0.04 0.00 0.00 63.50 62.79 1cqk n PRO 35 Cb 0.56 -0.55 0.40 0.00 -0.04 0.00 0.00 33.50 33.88 1cqk n PRO 35 CO 0.00 0.00 0.00 0.93 -0.04 0.00 0.00 175.50 176.39 1cqk h GLU 36 N 0.00 0.00 -6.42 0.54 3.07 -1.99 -3.45 114.58 106.33 1cqk h GLU 36 Ca -0.14 0.00 -0.57 0.00 -0.50 0.00 0.00 59.36 58.15 1cqk h GLU 36 Cb 0.43 0.00 0.04 0.00 -0.84 0.00 0.00 28.75 28.37 1cqk h GLU 36 CO 0.09 0.28 1.03 -0.25 -1.40 0.00 0.00 179.01 178.77 1cqk n ASP 37 N -3.44 3.59 -3.57 1.42 10.43 -1.26 -4.92 116.55 118.81 1cqk n ASP 37 Ca 0.00 1.00 -0.13 0.00 2.57 0.00 0.00 54.79 58.23 1cqk n ASP 37 Cb 0.46 -1.45 -0.06 0.00 1.84 0.00 0.00 41.12 41.92 1cqk n ASP 37 CO 0.00 0.00 0.00 -0.51 -1.07 0.00 0.00 177.20 175.62 1cqk s ILE 38 N 2.84 0.00 -0.09 0.53 2.07 -1.26 -4.75 121.20 120.53 1cqk s ILE 38 Ca 0.85 0.00 0.03 0.00 -1.41 0.00 0.00 60.65 60.12 1cqk s ILE 38 Cb -0.60 -1.00 0.01 0.00 0.13 0.00 0.00 42.46 40.99 1cqk s ILE 38 CO 0.43 0.00 -0.18 -0.89 -1.91 0.00 0.00 174.94 172.39 1cqk s THR 39 N -0.90 1.62 -0.08 4.00 2.01 -0.90 -5.00 115.64 116.39 1cqk s THR 39 Ca -0.04 -0.75 0.03 0.00 0.31 0.00 0.00 61.69 61.24 1cqk s THR 39 Cb -0.01 -1.44 0.01 0.00 0.01 0.00 0.00 72.50 71.07 1cqk s THR 39 CO 0.03 0.46 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.57 1cqk s VAL 40 N 0.61 1.50 0.05 3.82 1.01 -1.26 -1.04 120.40 125.08 1cqk s VAL 40 Ca -0.14 -0.69 0.00 0.00 0.00 0.00 0.00 61.98 61.15 1cqk s VAL 40 Cb -0.16 -1.33 -0.03 0.00 0.00 0.00 0.00 36.38 34.86 1cqk s VAL 40 CO 0.04 0.43 -0.04 -1.61 0.00 0.00 0.00 175.10 173.93 1cqk s GLU 41 N 0.53 0.53 0.07 2.72 2.02 -0.47 -5.00 118.70 119.10 1cqk s GLU 41 Ca -0.16 -0.97 0.07 0.00 0.02 0.00 0.00 54.97 53.94 1cqk s GLU 41 Cb -0.17 0.05 -0.04 0.00 0.10 0.00 0.00 34.13 34.08 1cqk s GLU 41 CO 0.06 -0.05 -0.17 -1.58 0.02 0.00 0.00 175.26 173.54 1cqk s TRP 42 N -2.70 2.59 0.12 1.61 0.52 -1.26 0.09 118.94 119.91 1cqk s TRP 42 Ca -0.02 -0.24 0.07 0.00 0.02 0.00 0.00 56.10 55.93 1cqk s TRP 42 Cb -0.01 -1.43 -0.04 0.00 -1.15 0.00 0.00 33.47 30.84 1cqk s TRP 42 CO -0.05 0.32 -0.16 -0.65 0.02 0.00 0.00 176.95 176.43 1cqk s GLN 43 N -1.74 1.08 -0.26 4.98 -0.21 0.45 -2.02 119.66 121.94 1cqk s GLN 43 Ca 0.16 -1.23 0.02 0.00 0.02 0.00 0.00 55.36 54.33 1cqk s GLN 43 Cb -0.11 -1.09 0.07 0.00 1.00 0.00 0.00 33.01 32.88 1cqk s GLN 43 CO 0.08 0.23 -0.05 -0.46 -2.12 0.00 0.00 175.29 172.96 1cqk s TRP 44 N -1.83 2.78 -1.49 0.91 -0.00 0.24 -1.62 118.94 117.93 1cqk s TRP 44 Ca 0.09 -2.07 -0.12 0.00 -0.00 0.00 0.00 56.10 54.00 1cqk s TRP 44 Cb -0.07 -1.85 0.07 0.00 -0.00 0.00 0.00 33.47 31.62 1cqk s TRP 44 CO 0.04 -0.83 0.93 0.09 -0.00 0.00 0.00 176.95 177.18 1cqk n ASN 45 N 4.56 -5.09 0.00 5.86 3.02 0.58 -1.00 115.26 123.19 1cqk n ASN 45 Ca -0.10 -0.66 0.00 0.00 -0.03 0.00 0.00 54.58 53.79 1cqk n ASN 45 Cb 0.43 -4.07 0.00 0.00 -0.61 0.00 0.00 39.78 35.54 1cqk n ASN 45 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1cqk n GLY 46 N -1.67 2.02 3.93 7.41 0.00 -1.26 -5.04 105.19 110.57 1cqk n GLY 46 Ca 0.02 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.77 1cqk n GLY 46 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1cqk s GLN 47 N -0.43 3.49 0.23 1.61 -0.21 -0.17 -5.03 119.66 119.15 1cqk s GLN 47 Ca 0.00 -0.44 -0.31 0.00 0.02 0.00 0.00 55.36 54.63 1cqk s GLN 47 Cb 0.00 -2.88 -0.10 0.00 1.00 0.00 0.00 33.01 31.02 1cqk s GLN 47 CO 0.00 0.44 1.53 -2.14 -2.12 0.00 0.00 175.29 173.00 1cqk s PRO 48 N -3.32 4.21 0.35 2.91 0.02 -1.26 0.79 135.00 138.69 1cqk s PRO 48 Ca 0.37 2.41 0.07 0.00 0.02 0.00 0.00 61.00 63.87 1cqk s PRO 48 Cb -0.11 -3.10 -0.01 0.00 0.02 0.00 0.00 34.50 31.30 1cqk s PRO 48 CO 0.29 -0.55 0.42 0.00 -0.33 0.00 0.00 177.00 176.83 1cqk s ALA 49 N 0.40 4.13 0.00 -1.55 0.00 -0.86 -4.70 121.76 119.18 1cqk s ALA 49 Ca 0.64 -1.58 0.00 0.00 0.00 0.00 0.00 51.96 51.03 1cqk s ALA 49 Cb -0.44 -1.46 0.00 0.00 0.00 0.00 0.00 23.12 21.22 1cqk s ALA 49 CO 0.40 -0.06 0.00 -0.85 0.00 0.00 0.00 175.76 175.25 1cqk n GLU 50 N -1.57 2.27 -1.51 0.00 0.28 -1.26 -4.82 120.64 114.02 1cqk n GLU 50 Ca 0.01 0.00 -0.33 0.00 -0.16 0.00 0.00 57.16 56.68 1cqk n GLU 50 Cb 0.59 -0.73 -0.05 0.00 1.43 0.00 0.00 31.44 32.68 1cqk n GLU 50 CO 0.00 0.00 0.00 0.09 -0.16 0.00 0.00 177.13 177.06 1cqk n ASN 51 N -1.03 7.57 -4.25 -1.84 5.03 -1.26 -4.89 115.26 114.59 1cqk n ASN 51 Ca 0.00 -2.85 -0.16 0.00 0.87 0.00 0.00 54.58 52.45 1cqk n ASN 51 Cb 0.16 -1.42 -0.10 0.00 -1.02 0.00 0.00 39.78 37.40 1cqk n ASN 51 CO 0.00 0.00 0.00 -0.72 -1.83 0.00 0.00 177.26 174.71 1cqk s TYR 52 N 0.24 1.34 -0.01 3.10 1.13 -1.26 -2.28 117.35 119.62 1cqk s TYR 52 Ca 0.62 -0.67 0.01 0.00 -1.41 0.00 0.00 57.07 55.62 1cqk s TYR 52 Cb 0.24 -0.68 0.01 0.00 -1.10 0.00 0.00 41.96 40.43 1cqk s TYR 52 CO -0.09 0.13 -0.02 0.15 -2.51 0.00 0.00 175.55 173.22 1cqk s LYS 53 N -3.39 0.25 -0.04 -3.49 -0.14 -0.78 -4.98 119.74 107.18 1cqk s LYS 53 Ca 0.15 -0.03 -0.00 0.00 -1.36 0.00 0.00 55.97 54.72 1cqk s LYS 53 Cb -0.00 -0.32 -0.03 0.00 -1.68 0.00 0.00 37.83 35.80 1cqk s LYS 53 CO 0.02 -0.01 0.01 -0.80 -0.76 0.00 0.00 175.35 173.81 1cqk s ASN 54 N 0.35 5.25 0.65 2.83 0.02 -1.26 -1.46 114.94 121.31 1cqk s ASN 54 Ca -0.03 0.08 -0.08 0.00 -1.02 0.00 0.00 52.86 51.81 1cqk s ASN 54 Cb -0.06 -1.44 0.02 0.00 0.02 0.00 0.00 41.25 39.79 1cqk s ASN 54 CO -0.01 0.32 0.99 0.42 0.02 0.00 0.00 177.10 178.85 1cqk s THR 55 N -1.01 3.47 0.32 1.60 -4.23 -0.28 -5.02 115.64 110.50 1cqk s THR 55 Ca 0.17 0.17 -0.25 0.00 -1.18 0.00 0.00 61.69 60.60 1cqk s THR 55 Cb -0.11 -3.43 -0.10 0.00 1.34 0.00 0.00 72.50 70.20 1cqk s THR 55 CO 0.07 -0.49 0.93 -1.10 -0.54 0.00 0.00 174.62 173.49 1cqk s GLN 56 N -5.16 4.54 0.24 3.99 -1.52 -1.26 -4.67 119.66 115.82 1cqk s GLN 56 Ca 0.56 1.28 -0.31 0.00 -1.95 0.00 0.00 55.36 54.94 1cqk s GLN 56 Cb -0.11 -2.78 -0.14 0.00 -0.22 0.00 0.00 33.01 29.76 1cqk s GLN 56 CO 0.48 0.28 1.29 -2.30 -0.25 0.00 0.00 175.29 174.78 1cqk n PRO 57 N 0.53 1.74 -5.21 2.91 -0.02 -1.26 -4.87 135.00 128.81 1cqk n PRO 57 Ca 0.02 0.62 -0.32 0.00 -2.02 0.00 0.00 63.50 61.79 1cqk n PRO 57 Cb 0.50 -2.19 -0.17 0.00 -0.02 0.00 0.00 33.50 31.62 1cqk n PRO 57 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 1cqk s ILE 58 N -0.31 2.08 -0.07 4.25 -1.09 -0.89 -4.95 121.20 120.22 1cqk s ILE 58 Ca 0.67 -1.01 -0.30 0.00 -2.23 0.00 0.00 60.65 57.78 1cqk s ILE 58 Cb -0.70 -1.79 -0.04 0.00 -1.58 0.00 0.00 42.46 38.35 1cqk s ILE 58 CO 0.53 0.56 1.34 -0.32 -1.23 0.00 0.00 174.94 175.82 1cqk s MET 59 N 0.34 4.27 0.80 2.79 -2.45 -1.26 -2.32 119.30 121.46 1cqk s MET 59 Ca -0.19 1.83 -0.11 0.00 -1.25 0.00 0.00 55.69 55.97 1cqk s MET 59 Cb -0.18 -3.69 0.08 0.00 1.25 0.00 0.00 34.83 32.29 1cqk s MET 59 CO 0.09 -0.62 1.15 0.34 1.05 0.00 0.00 175.02 177.03 1cqk s ASP 60 N 2.02 4.51 0.35 1.11 -1.08 0.26 -4.92 116.67 118.92 1cqk s ASP 60 Ca 0.60 0.70 0.12 0.00 -0.52 0.00 0.00 52.55 53.46 1cqk s ASP 60 Cb -0.27 -1.21 0.93 0.00 -1.46 0.00 0.00 42.92 40.91 1cqk s ASP 60 CO 0.22 -1.88 1.78 0.74 0.52 0.00 0.00 175.17 176.55 1cqk h THR 61 N -1.00 0.63 -0.27 1.71 2.02 -1.95 -0.96 112.91 113.09 1cqk h THR 61 Ca -0.46 -0.20 0.00 0.00 0.77 0.00 0.00 66.41 66.53 1cqk h THR 61 Cb 1.32 0.01 0.00 0.00 -1.74 0.00 0.00 68.15 67.74 1cqk h THR 61 CO 0.64 0.10 0.00 -0.90 0.37 0.00 0.00 175.52 175.74 1cqk n ASP 62 N -4.70 1.50 0.00 4.18 3.85 -1.26 -4.89 116.55 115.24 1cqk n ASP 62 Ca 0.24 -2.01 0.00 0.00 -0.71 0.00 0.00 54.79 52.30 1cqk n ASP 62 Cb 0.71 -0.20 0.00 0.00 -1.35 0.00 0.00 41.12 40.28 1cqk n ASP 62 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 1cqk n GLY 63 N 0.90 0.96 4.00 6.12 0.00 -0.36 -5.06 105.19 111.75 1cqk n GLY 63 Ca 0.09 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.88 1cqk n GLY 63 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1cqk s SER 64 N -3.01 4.51 0.33 1.61 1.04 -1.26 -4.78 113.70 112.14 1cqk s SER 64 Ca 0.00 -0.43 0.10 0.00 0.48 0.00 0.00 55.95 56.10 1cqk s SER 64 Cb 0.00 0.00 -0.06 0.00 0.10 0.00 0.00 66.02 66.06 1cqk s SER 64 CO 0.00 -1.75 -0.07 -0.31 0.98 0.00 0.00 173.24 172.09 1cqk s TYR 65 N -3.05 2.45 -0.02 5.02 1.51 0.40 0.92 117.35 124.58 1cqk s TYR 65 Ca 0.65 -0.43 -0.15 0.00 -1.01 0.00 0.00 57.07 56.13 1cqk s TYR 65 Cb -0.06 -1.34 0.02 0.00 -0.11 0.00 0.00 41.96 40.48 1cqk s TYR 65 CO 0.43 0.58 0.31 -0.59 -1.11 0.00 0.00 175.55 175.17 1cqk s PHE 66 N -2.55 -0.19 -0.02 2.71 -0.12 -0.98 -2.01 117.98 114.83 1cqk s PHE 66 Ca 0.33 0.29 -0.05 0.00 -0.05 0.00 0.00 56.93 57.45 1cqk s PHE 66 Cb -0.00 0.10 0.00 0.00 -0.63 0.00 0.00 43.02 42.49 1cqk s PHE 66 CO 0.17 -0.39 0.11 0.08 -0.05 0.00 0.00 175.22 175.14 1cqk s VAL 67 N -1.29 0.05 0.04 -2.49 1.01 0.16 -2.08 120.40 115.79 1cqk s VAL 67 Ca -0.13 -0.39 0.07 0.00 0.00 0.00 0.00 61.98 61.53 1cqk s VAL 67 Cb -0.05 -0.29 -0.03 0.00 0.00 0.00 0.00 36.38 36.01 1cqk s VAL 67 CO 0.04 -0.21 -0.19 -0.31 0.00 0.00 0.00 175.10 174.43 1cqk s TYR 68 N -0.69 2.53 -0.08 5.22 1.51 -1.26 -1.74 117.35 122.84 1cqk s TYR 68 Ca -0.08 -0.27 0.01 0.00 -1.01 0.00 0.00 57.07 55.71 1cqk s TYR 68 Cb -0.05 -1.46 0.02 0.00 -0.11 0.00 0.00 41.96 40.36 1cqk s TYR 68 CO 0.01 0.23 -0.08 0.45 -1.11 0.00 0.00 175.55 175.05 1cqk s SER 69 N -1.38 1.76 -0.19 2.29 0.15 -0.74 -1.12 113.70 114.46 1cqk s SER 69 Ca 0.14 -0.25 -0.02 0.00 0.70 0.00 0.00 55.95 56.52 1cqk s SER 69 Cb -0.10 -0.72 -0.01 0.00 -1.71 0.00 0.00 66.02 63.48 1cqk s SER 69 CO 0.05 -0.07 -0.09 -0.75 1.20 0.00 0.00 173.24 173.58 1cqk s LYS 70 N 1.26 3.32 -0.21 5.44 2.20 -0.54 -0.85 119.74 130.35 1cqk s LYS 70 Ca -0.04 -0.67 -0.05 0.00 -0.36 0.00 0.00 55.97 54.84 1cqk s LYS 70 Cb -0.14 -2.84 -0.02 0.00 -1.51 0.00 0.00 37.83 33.32 1cqk s LYS 70 CO -0.03 -0.09 -0.00 -1.17 -0.36 0.00 0.00 175.35 173.70 1cqk s LEU 71 N 1.15 3.19 -0.14 5.43 2.96 -0.45 -1.86 118.68 128.96 1cqk s LEU 71 Ca 0.01 -0.25 -0.13 0.00 -0.22 0.00 0.00 54.13 53.54 1cqk s LEU 71 Cb -0.14 -1.82 -0.05 0.00 0.50 0.00 0.00 46.19 44.68 1cqk s LEU 71 CO -0.03 0.03 0.27 0.20 -1.32 0.00 0.00 176.35 175.50 1cqk s ASN 72 N 1.23 6.45 0.03 3.68 0.01 -0.96 -0.94 114.94 124.44 1cqk s ASN 72 Ca 0.03 0.52 -0.00 0.00 -0.71 0.00 0.00 52.86 52.70 1cqk s ASN 72 Cb -0.15 -2.17 -0.03 0.00 0.41 0.00 0.00 41.25 39.32 1cqk s ASN 72 CO 0.01 0.17 -0.03 0.68 -1.51 0.00 0.00 177.10 176.42 1cqk s VAL 73 N 0.11 0.16 0.36 1.60 -7.23 -0.41 -4.85 120.40 110.14 1cqk s VAL 73 Ca 0.16 -1.31 -0.28 0.00 -1.81 0.00 0.00 61.98 58.74 1cqk s VAL 73 Cb -0.13 -0.82 -0.10 0.00 0.56 0.00 0.00 36.38 35.88 1cqk s VAL 73 CO 0.04 -0.72 1.33 -1.10 -0.31 0.00 0.00 175.10 174.34 1cqk s GLN 74 N -2.56 4.23 0.49 4.82 -1.52 -1.26 -0.41 119.66 123.45 1cqk s GLN 74 Ca -0.06 2.25 0.18 0.00 -1.95 0.00 0.00 55.36 55.78 1cqk s GLN 74 Cb -0.02 -2.98 1.23 0.00 -0.22 0.00 0.00 33.01 31.01 1cqk s GLN 74 CO -0.05 -0.31 2.05 -0.22 -0.25 0.00 0.00 175.29 176.51 1cqk h LYS 75 N 3.16 0.14 -0.03 2.91 3.11 -0.42 -0.26 116.57 125.18 1cqk h LYS 75 Ca -0.49 -0.01 -0.14 0.00 -2.81 0.00 0.00 60.65 57.20 1cqk h LYS 75 Cb 1.23 -0.03 -0.02 0.00 -1.00 0.00 0.00 32.23 32.42 1cqk h LYS 75 CO 0.65 0.09 -0.62 0.66 -2.81 0.00 0.00 179.45 177.42 1cqk h SER 76 N 0.14 0.11 -0.31 4.20 4.64 -1.90 -1.51 113.55 118.91 1cqk h SER 76 Ca 0.16 -0.07 -0.12 0.00 -0.47 0.00 0.00 61.79 61.29 1cqk h SER 76 Cb 0.47 -0.03 -0.01 0.00 -0.31 0.00 0.00 62.40 62.51 1cqk h SER 76 CO -0.02 0.70 -0.25 -1.13 -0.87 0.00 0.00 176.83 175.26 1cqk h ASN 77 N 0.07 0.83 0.26 4.97 -0.00 -1.42 -0.09 115.58 120.21 1cqk h ASN 77 Ca -0.01 -0.32 -0.01 0.00 -0.00 0.00 0.00 56.30 55.96 1cqk h ASN 77 Cb 1.11 -0.23 0.00 0.00 -0.00 0.00 0.00 38.32 39.20 1cqk h ASN 77 CO 0.09 1.04 -0.12 -0.25 -0.00 0.00 0.00 177.43 178.18 1cqk h TRP 78 N 0.70 -0.32 0.00 0.67 2.91 -1.33 -3.22 115.95 115.35 1cqk h TRP 78 Ca 0.09 -0.01 0.00 0.00 1.13 0.00 0.00 58.89 60.10 1cqk h TRP 78 Cb 0.78 0.11 0.00 0.00 -0.51 0.00 0.00 29.16 29.54 1cqk h TRP 78 CO 0.04 0.04 0.00 0.93 -1.03 0.00 0.00 178.44 178.42 1cqk h GLU 79 N -0.90 0.00 0.00 2.65 5.08 -1.30 -1.19 114.58 118.92 1cqk h GLU 79 Ca -0.04 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.32 1cqk h GLU 79 Cb 0.51 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.76 1cqk h GLU 79 CO 0.06 0.00 0.00 0.00 -1.00 0.00 0.00 179.01 178.07 1cqk h ALA 80 N 2.15 1.00 0.00 3.43 0.00 -1.02 -3.47 119.26 121.35 1cqk h ALA 80 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1cqk h ALA 80 Cb 0.23 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1cqk h ALA 80 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.66 1cqk n GLY 81 N 0.44 0.82 3.75 0.00 0.00 -0.45 -5.07 105.19 104.67 1cqk n GLY 81 Ca 0.03 -0.20 -0.32 0.00 0.00 0.00 0.00 46.02 45.53 1cqk n GLY 81 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1cqk s ASN 82 N -2.18 4.49 -0.20 1.61 -0.87 -1.23 -4.73 114.94 111.83 1cqk s ASN 82 Ca 0.00 1.98 -0.11 0.00 -1.57 0.00 0.00 52.86 53.16 1cqk s ASN 82 Cb 0.00 -2.54 -0.05 0.00 -0.02 0.00 0.00 41.25 38.64 1cqk s ASN 82 CO 0.00 -2.05 0.20 -0.89 -2.57 0.00 0.00 177.10 171.79 1cqk s THR 83 N -2.58 5.36 -0.08 1.60 2.01 -1.26 -4.47 115.64 116.21 1cqk s THR 83 Ca 0.65 0.32 0.03 0.00 0.31 0.00 0.00 61.69 63.00 1cqk s THR 83 Cb -0.20 -3.53 -0.02 0.00 0.01 0.00 0.00 72.50 68.76 1cqk s THR 83 CO 0.50 0.40 -0.16 -0.36 -0.69 0.00 0.00 174.62 174.31 1cqk s PHE 84 N 0.56 2.69 -0.04 4.92 0.40 -0.50 -0.31 117.98 125.70 1cqk s PHE 84 Ca 0.11 -0.49 0.05 0.00 -0.60 0.00 0.00 56.93 55.99 1cqk s PHE 84 Cb -0.12 -1.71 -0.01 0.00 0.51 0.00 0.00 43.02 41.69 1cqk s PHE 84 CO 0.01 -0.07 -0.18 0.99 0.70 0.00 0.00 175.22 176.67 1cqk s THR 85 N -0.16 1.46 -0.31 0.64 2.01 -0.64 0.37 115.64 119.02 1cqk s THR 85 Ca -0.01 -0.75 -0.08 0.00 0.31 0.00 0.00 61.69 61.16 1cqk s THR 85 Cb -0.14 -1.25 0.01 0.00 0.01 0.00 0.00 72.50 71.13 1cqk s THR 85 CO 0.03 0.42 0.11 0.00 -0.69 0.00 0.00 174.62 174.49 1cqk s SER 87 N 1.53 6.40 -0.06 0.00 0.01 0.11 -2.72 113.70 118.97 1cqk s SER 87 Ca 0.03 0.47 0.02 0.00 1.31 0.00 0.00 55.95 57.78 1cqk s SER 87 Cb -0.17 -2.12 0.01 0.00 0.21 0.00 0.00 66.02 63.95 1cqk s SER 87 CO 0.04 0.29 -0.11 -0.69 0.41 0.00 0.00 173.24 173.18 1cqk s VAL 88 N -0.41 1.02 -0.23 3.43 1.01 -0.83 -1.37 120.40 123.01 1cqk s VAL 88 Ca 0.14 -0.41 -0.04 0.00 0.00 0.00 0.00 61.98 61.67 1cqk s VAL 88 Cb -0.12 -0.94 -0.01 0.00 0.00 0.00 0.00 36.38 35.30 1cqk s VAL 88 CO 0.04 0.33 -0.02 -0.76 0.00 0.00 0.00 175.10 174.68 1cqk s LEU 89 N 0.71 3.03 -0.20 3.92 1.02 -0.20 -2.05 118.68 124.91 1cqk s LEU 89 Ca -0.14 -0.40 -0.20 0.00 0.02 0.00 0.00 54.13 53.41 1cqk s LEU 89 Cb -0.16 -1.77 0.06 0.00 0.02 0.00 0.00 46.19 44.34 1cqk s LEU 89 CO 0.03 -0.04 0.57 -2.28 0.02 0.00 0.00 176.35 174.65 1cqk s HIS 90 N 1.49 -0.61 -1.82 0.29 2.46 -1.06 -2.11 115.29 113.93 1cqk s HIS 90 Ca 0.06 1.47 0.13 0.00 0.47 0.00 0.00 55.06 57.19 1cqk s HIS 90 Cb -0.15 0.22 0.76 0.00 -0.13 0.00 0.00 32.58 33.28 1cqk s HIS 90 CO -0.02 -0.32 1.26 -0.85 -2.47 0.00 0.00 174.74 172.34 1cqk n GLU 91 N 2.63 0.35 0.02 2.88 0.28 -1.26 -2.50 120.64 123.03 1cqk n GLU 91 Ca -0.14 0.05 0.11 0.00 -0.16 0.00 0.00 57.16 57.02 1cqk n GLU 91 Cb 0.56 -1.50 -0.01 0.00 1.43 0.00 0.00 31.44 31.92 1cqk n GLU 91 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1cqk n GLY 92 N -0.16 -1.15 3.87 -1.84 0.00 -1.26 -4.84 105.19 99.80 1cqk n GLY 92 Ca 0.09 -0.45 -0.31 0.00 0.00 0.00 0.00 46.02 45.36 1cqk n GLY 92 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1cqk s LEU 93 N -3.78 3.81 0.05 0.99 1.43 -1.04 -4.33 118.68 115.81 1cqk s LEU 93 Ca 0.04 1.20 -0.34 0.00 -1.03 0.00 0.00 54.13 54.00 1cqk s LEU 93 Cb 0.15 -4.08 -0.13 0.00 0.03 0.00 0.00 46.19 42.16 1cqk s LEU 93 CO 0.82 -0.42 1.74 1.57 0.23 0.00 0.00 176.35 180.29 1cqk n HIS 94 N -1.30 2.34 -1.56 0.29 -0.00 -1.26 0.02 115.22 113.75 1cqk n HIS 94 Ca 0.03 0.10 -0.13 0.00 -0.00 0.00 0.00 57.72 57.72 1cqk n HIS 94 Cb 0.54 -2.62 -0.05 0.00 -0.00 0.00 0.00 29.99 27.87 1cqk n HIS 94 CO 0.00 0.00 0.00 0.09 -0.00 0.00 0.00 176.34 176.43 1cqk n ASN 95 N 5.05 -3.44 -1.72 0.26 3.02 -1.26 -2.89 115.26 114.27 1cqk n ASN 95 Ca 0.19 0.29 -0.17 0.00 -0.03 0.00 0.00 54.58 54.87 1cqk n ASN 95 Cb 0.30 -3.18 -0.03 0.00 -0.61 0.00 0.00 39.78 36.27 1cqk n ASN 95 CO 0.00 0.00 0.00 1.41 -2.62 0.00 0.00 177.26 176.05 1cqk n HIS 96 N -2.12 -0.56 -3.51 3.10 8.25 0.10 -4.98 115.22 115.50 1cqk n HIS 96 Ca -0.13 0.00 -0.16 0.00 -0.26 0.00 0.00 57.72 57.17 1cqk n HIS 96 Cb 0.45 -3.24 -0.05 0.00 1.12 0.00 0.00 29.99 28.27 1cqk n HIS 96 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 1cqk s HIS 97 N -2.77 -0.59 0.15 4.41 5.65 -1.14 -2.57 115.29 118.43 1cqk s HIS 97 Ca 0.00 0.87 -0.24 0.00 0.25 0.00 0.00 55.06 55.94 1cqk s HIS 97 Cb 0.00 0.42 0.07 0.00 -1.18 0.00 0.00 32.58 31.89 1cqk s HIS 97 CO 0.00 -0.66 0.67 -0.08 -0.65 0.00 0.00 174.74 174.02 1cqk s THR 98 N -1.87 0.00 -0.00 0.89 -1.32 -0.87 -4.59 115.64 107.88 1cqk s THR 98 Ca -0.08 -0.17 -0.05 0.00 -1.21 0.00 0.00 61.69 60.18 1cqk s THR 98 Cb -0.00 -1.18 -0.00 0.00 -1.51 0.00 0.00 72.50 69.80 1cqk s THR 98 CO 0.04 0.00 0.09 -1.61 -2.21 0.00 0.00 174.62 170.93 1cqk s GLU 99 N -3.67 0.35 -0.05 7.08 2.02 -1.26 -1.97 118.70 121.20 1cqk s GLU 99 Ca 0.03 -0.31 -0.00 0.00 0.02 0.00 0.00 54.97 54.71 1cqk s GLU 99 Cb -0.02 0.14 0.03 0.00 0.10 0.00 0.00 34.13 34.38 1cqk s GLU 99 CO -0.09 -0.07 -0.00 0.15 0.02 0.00 0.00 175.26 175.26 1cqk s LYS 100 N -1.04 0.48 0.14 1.61 -0.14 -1.10 -5.00 119.74 114.69 1cqk s LYS 100 Ca -0.11 0.08 0.04 0.00 -1.36 0.00 0.00 55.97 54.61 1cqk s LYS 100 Cb -0.06 -0.72 -0.04 0.00 -1.68 0.00 0.00 37.83 35.33 1cqk s LYS 100 CO 0.01 -0.20 0.17 -1.12 -0.76 0.00 0.00 175.35 173.45 1cqk s SER 101 N 1.41 5.77 0.02 2.83 0.01 -1.26 -1.38 113.70 121.09 1cqk s SER 101 Ca -0.04 -0.02 0.04 0.00 1.31 0.00 0.00 55.95 57.24 1cqk s SER 101 Cb -0.13 -1.59 -0.02 0.00 0.21 0.00 0.00 66.02 64.49 1cqk s SER 101 CO -0.03 0.08 -0.11 -0.22 0.41 0.00 0.00 173.24 173.37 1cqk s LEU 102 N -3.02 2.11 -0.10 2.44 0.20 0.16 -4.99 118.68 115.48 1cqk s LEU 102 Ca 0.32 -0.34 -0.19 0.00 0.69 0.00 0.00 54.13 54.61 1cqk s LEU 102 Cb -0.11 -0.51 0.04 0.00 -0.43 0.00 0.00 46.19 45.18 1cqk s LEU 102 CO 0.25 0.05 0.46 -0.55 -0.29 0.00 0.00 176.35 176.27 1cqk s SER 103 N -0.76 -0.43 0.00 3.68 0.15 -1.26 -1.41 113.70 113.67 1cqk s SER 103 Ca 0.01 0.63 0.08 0.00 0.70 0.00 0.00 55.95 57.38 1cqk s SER 103 Cb -0.06 0.68 0.50 0.00 -1.71 0.00 0.00 66.02 65.43 1cqk s SER 103 CO 0.00 -0.34 0.95 1.57 1.20 0.00 0.00 173.24 176.62