#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cqi n SER -5 N 0.00 0.56 -0.05 1.61 2.88 -1.26 -4.98 113.62 112.38 2cqi n SER -5 Ca 0.00 0.75 -0.02 0.00 -1.33 0.00 0.00 58.87 58.26 2cqi n SER -5 Cb 0.00 -1.38 -0.01 0.00 -0.75 0.00 0.00 64.21 62.07 2cqi n SER -5 CO 0.00 0.00 0.00 -1.28 -1.23 0.00 0.00 175.04 172.53 2cqi h SER -4 N 0.19 0.00 0.00 -3.46 0.87 -2.04 -3.49 113.55 105.62 2cqi h SER -4 Ca -0.48 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.08 2cqi h SER -4 Cb 1.36 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.32 2cqi h SER -4 CO 0.49 0.52 0.00 0.61 -0.53 0.00 0.00 176.83 177.92 2cqi n GLY -3 N 1.71 -1.73 3.75 5.77 0.00 -1.26 -5.19 105.19 108.25 2cqi n GLY -3 Ca -0.03 0.83 0.01 0.00 0.00 0.00 0.00 46.02 46.83 2cqi n GLY -3 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2cqi s SER -2 N 0.00 -0.04 0.11 1.61 1.04 -1.26 -5.04 113.70 110.11 2cqi s SER -2 Ca 0.00 -0.22 -0.21 0.00 0.48 0.00 0.00 55.95 56.00 2cqi s SER -2 Cb 0.00 0.21 -0.09 0.00 0.10 0.00 0.00 66.02 66.24 2cqi s SER -2 CO 0.00 -0.40 1.74 0.28 0.98 0.00 0.00 173.24 175.84 2cqi h SER -1 N 2.00 0.04 -1.16 7.02 0.02 -1.87 -3.42 113.55 116.19 2cqi h SER -1 Ca -0.28 0.01 -0.71 0.00 -0.84 0.00 0.00 61.79 59.98 2cqi h SER -1 Cb 1.20 0.01 -0.01 0.00 0.14 0.00 0.00 62.40 63.74 2cqi h SER -1 CO 0.30 0.04 1.19 0.61 -1.14 0.00 0.00 176.83 177.84 2cqi n GLY 0 N -1.14 0.59 3.42 -3.77 0.00 -1.26 -4.93 105.19 98.10 2cqi n GLY 0 Ca -0.04 0.96 -0.33 0.00 0.00 0.00 0.00 46.02 46.60 2cqi n GLY 0 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 2cqi s MET 1 N 5.08 3.02 -1.52 1.61 -1.94 -1.26 -4.63 119.30 119.66 2cqi s MET 1 Ca 1.06 -0.68 -0.12 0.00 -1.71 0.00 0.00 55.69 54.25 2cqi s MET 1 Cb -1.02 -2.54 0.08 0.00 2.01 0.00 0.00 34.83 33.36 2cqi s MET 1 CO 0.58 0.40 0.88 -1.33 -0.01 0.00 0.00 175.02 175.54 2cqi n MET 2 N 2.99 -5.00 -3.81 2.03 0.00 -1.26 -1.93 117.12 110.13 2cqi n MET 2 Ca -0.18 0.56 -0.23 0.00 0.00 0.00 0.00 57.70 57.85 2cqi n MET 2 Cb 0.52 -5.33 -0.07 0.00 0.00 0.00 0.00 33.22 28.35 2cqi n MET 2 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 175.97 176.36 2cqi n GLU 3 N -4.57 -0.92 -3.66 0.03 1.02 -1.26 -4.86 120.64 106.41 2cqi n GLU 3 Ca -0.03 0.05 -0.38 0.00 -0.02 0.00 0.00 57.16 56.79 2cqi n GLU 3 Cb 0.55 -2.49 -0.12 0.00 -0.02 0.00 0.00 31.44 29.36 2cqi n GLU 3 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 2cqi s ASP 4 N -3.99 5.62 -1.25 1.62 1.01 -0.81 -4.50 116.67 114.37 2cqi s ASP 4 Ca 0.02 -0.20 -0.00 0.00 0.71 0.00 0.00 52.55 53.09 2cqi s ASP 4 Cb -0.01 -2.03 -0.00 0.00 1.01 0.00 0.00 42.92 41.89 2cqi s ASP 4 CO 0.71 -0.08 0.86 -0.67 0.21 0.00 0.00 175.17 176.20 2cqi n ASP 5 N 5.00 -1.62 0.00 0.27 2.03 -1.26 -4.70 116.55 116.27 2cqi n ASP 5 Ca -0.15 -0.72 0.00 0.00 0.52 0.00 0.00 54.79 54.45 2cqi n ASP 5 Cb 0.51 -4.62 0.00 0.00 -0.72 0.00 0.00 41.12 36.29 2cqi n ASP 5 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2cqi n GLY 6 N -1.34 0.00 3.74 0.27 0.00 -1.26 -5.09 105.19 101.52 2cqi n GLY 6 Ca -0.30 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.31 2cqi n GLY 6 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2cqi n GLN 7 N 0.00 2.61 -2.22 1.61 3.00 -1.26 -4.93 117.38 116.18 2cqi n GLN 7 Ca 0.00 0.92 -0.41 0.00 -0.01 0.00 0.00 57.00 57.50 2cqi n GLN 7 Cb 0.00 -2.67 -0.03 0.00 0.00 0.00 0.00 30.24 27.54 2cqi n GLN 7 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.06 175.81 2cqi s PRO 8 N -1.04 4.38 0.00 -1.09 0.04 -1.26 -4.92 135.00 131.11 2cqi s PRO 8 Ca 0.61 2.04 0.00 0.00 0.04 0.00 0.00 61.00 63.69 2cqi s PRO 8 Cb -0.51 -3.21 0.00 0.00 0.04 0.00 0.00 34.50 30.82 2cqi s PRO 8 CO 0.54 -0.28 0.71 0.54 0.04 0.00 0.00 177.00 178.55 2cqi n ARG 9 N 2.90 1.28 -4.99 4.56 1.74 -1.26 -4.61 116.66 116.27 2cqi n ARG 9 Ca 0.07 -0.96 -0.32 0.00 -0.77 0.00 0.00 57.85 55.87 2cqi n ARG 9 Cb 0.43 -0.86 -0.14 0.00 -1.02 0.00 0.00 32.46 30.86 2cqi n ARG 9 CO 0.00 0.00 0.00 0.99 -1.52 0.00 0.00 177.63 177.10 2cqi s THR 10 N -0.50 2.79 -0.03 0.55 2.01 -1.26 -0.12 115.64 119.07 2cqi s THR 10 Ca 0.00 -0.82 0.04 0.00 0.31 0.00 0.00 61.69 61.22 2cqi s THR 10 Cb 0.00 -2.07 -0.00 0.00 0.01 0.00 0.00 72.50 70.43 2cqi s THR 10 CO 0.00 0.58 -0.15 -0.76 -0.69 0.00 0.00 174.62 173.61 2cqi s LEU 11 N -0.57 1.91 -0.25 4.42 1.43 0.29 -2.60 118.68 123.31 2cqi s LEU 11 Ca 0.08 -0.29 -0.17 0.00 -1.03 0.00 0.00 54.13 52.73 2cqi s LEU 11 Cb -0.11 -0.81 -0.03 0.00 0.03 0.00 0.00 46.19 45.26 2cqi s LEU 11 CO 0.01 0.14 0.44 -0.47 0.23 0.00 0.00 176.35 176.70 2cqi s TYR 12 N -0.02 3.29 -0.27 0.29 6.14 0.88 -1.44 117.35 126.22 2cqi s TYR 12 Ca -0.01 0.57 -0.07 0.00 0.64 0.00 0.00 57.07 58.20 2cqi s TYR 12 Cb -0.09 -2.63 -0.01 0.00 0.42 0.00 0.00 41.96 39.65 2cqi s TYR 12 CO 0.01 -0.19 0.08 0.08 0.64 0.00 0.00 175.55 176.16 2cqi s VAL 13 N 1.97 4.20 0.44 3.14 1.01 0.31 -1.81 120.40 129.66 2cqi s VAL 13 Ca 0.19 -0.36 0.04 0.00 0.00 0.00 0.00 61.98 61.85 2cqi s VAL 13 Cb -0.15 -3.04 -0.05 0.00 0.00 0.00 0.00 36.38 33.14 2cqi s VAL 13 CO 0.09 0.24 0.02 -0.83 0.00 0.00 0.00 175.10 174.62 2cqi s GLY 14 N 1.58 2.70 -1.02 4.51 0.00 0.76 -0.37 107.32 115.48 2cqi s GLY 14 Ca 0.05 -1.41 -0.00 0.00 0.00 0.00 0.00 44.72 43.36 2cqi s GLY 14 CO 0.03 -2.10 0.85 -2.01 0.00 0.00 0.00 173.10 169.87 2cqi n ASN 15 N -1.09 -2.10 -4.87 1.64 5.15 -1.19 -1.02 115.26 111.78 2cqi n ASN 15 Ca -0.11 -0.52 -0.36 0.00 -0.60 0.00 0.00 54.58 52.99 2cqi n ASN 15 Cb 0.67 -4.41 -0.06 0.00 -0.53 0.00 0.00 39.78 35.45 2cqi n ASN 15 CO 0.00 0.00 0.00 -0.76 1.40 0.00 0.00 177.26 177.90 2cqi s LEU 16 N -5.69 4.40 0.21 1.20 1.43 -1.14 -4.11 118.68 114.98 2cqi s LEU 16 Ca 0.01 0.64 -0.30 0.00 -1.03 0.00 0.00 54.13 53.45 2cqi s LEU 16 Cb -0.00 -2.46 -0.08 0.00 0.03 0.00 0.00 46.19 43.68 2cqi s LEU 16 CO 0.62 0.32 1.07 -0.55 0.23 0.00 0.00 176.35 178.04 2cqi s SER 17 N -1.31 7.32 0.66 2.29 0.15 -1.26 -4.04 113.70 117.51 2cqi s SER 17 Ca 0.22 2.11 0.17 0.00 0.70 0.00 0.00 55.95 59.16 2cqi s SER 17 Cb -0.14 -2.61 0.94 0.00 -1.71 0.00 0.00 66.02 62.50 2cqi s SER 17 CO 0.11 -0.14 1.53 0.03 1.20 0.00 0.00 173.24 175.97 2cqi h ARG 18 N 4.64 0.00 0.11 5.44 2.47 -1.99 0.95 114.38 126.01 2cqi h ARG 18 Ca -0.45 0.00 -0.27 0.00 -1.26 0.00 0.00 59.98 58.00 2cqi h ARG 18 Cb 1.21 0.00 0.01 0.00 -1.65 0.00 0.00 29.97 29.54 2cqi h ARG 18 CO 0.70 0.00 -1.19 -0.44 0.56 0.00 0.00 179.97 179.60 2cqi h ASP 19 N 0.00 0.53 -3.18 7.04 3.32 -1.99 -3.46 116.42 118.67 2cqi h ASP 19 Ca 0.00 -0.52 -0.54 0.00 0.02 0.00 0.00 57.03 55.99 2cqi h ASP 19 Cb 1.23 -0.17 0.21 0.00 0.22 0.00 0.00 39.33 40.83 2cqi h ASP 19 CO 0.00 1.38 -0.70 0.52 -1.72 0.00 0.00 179.24 178.71 2cqi n VAL 20 N -3.63 0.36 -4.11 -1.35 0.31 0.33 -5.03 118.33 105.22 2cqi n VAL 20 Ca -0.09 -0.27 -0.10 0.00 -0.01 0.00 0.00 64.34 63.86 2cqi n VAL 20 Cb 0.98 -0.56 -0.09 0.00 -0.91 0.00 0.00 33.84 33.26 2cqi n VAL 20 CO 0.00 0.00 0.00 0.42 -1.32 0.00 0.00 176.83 175.93 2cqi s THR 21 N -2.25 0.07 0.17 2.52 -4.23 -1.26 -4.96 115.64 105.70 2cqi s THR 21 Ca 0.56 -1.77 -0.14 0.00 -1.18 0.00 0.00 61.69 59.17 2cqi s THR 21 Cb -0.24 -2.10 0.06 0.00 1.34 0.00 0.00 72.50 71.57 2cqi s THR 21 CO 0.67 -0.30 1.79 -0.08 -0.54 0.00 0.00 174.62 176.17 2cqi h GLU 22 N 2.70 0.75 -0.53 3.99 4.22 -1.96 -2.05 114.58 121.69 2cqi h GLU 22 Ca -0.34 -0.08 -0.09 0.00 0.08 0.00 0.00 59.36 58.93 2cqi h GLU 22 Cb 1.22 -0.15 -0.02 0.00 0.50 0.00 0.00 28.75 30.30 2cqi h GLU 22 CO 0.54 0.56 -0.02 0.28 -2.18 0.00 0.00 179.01 178.18 2cqi h VAL 23 N 0.73 1.26 0.10 0.32 2.07 -1.97 -2.39 116.25 116.37 2cqi h VAL 23 Ca 0.19 -1.11 -0.00 0.00 0.82 0.00 0.00 66.70 66.60 2cqi h VAL 23 Cb 0.01 0.87 -0.00 0.00 -1.52 0.00 0.00 31.29 30.65 2cqi h VAL 23 CO -0.03 0.40 -0.05 0.25 0.02 0.00 0.00 177.57 178.15 2cqi h LEU 24 N 0.85 -0.13 -0.26 2.57 6.46 -1.88 -0.64 115.31 122.28 2cqi h LEU 24 Ca 0.15 0.01 0.02 0.00 -0.12 0.00 0.00 57.88 57.94 2cqi h LEU 24 Cb 0.53 0.04 -0.02 0.00 -0.73 0.00 0.00 40.66 40.48 2cqi h LEU 24 CO 0.03 -0.09 0.12 0.40 -0.62 0.00 0.00 178.44 178.28 2cqi h ILE 25 N -0.14 0.97 -0.12 4.05 1.08 -1.32 -1.67 117.51 120.37 2cqi h ILE 25 Ca -0.01 -0.09 0.00 0.00 -0.39 0.00 0.00 64.86 64.37 2cqi h ILE 25 Cb 0.12 0.70 -0.01 0.00 -3.07 0.00 0.00 36.82 34.56 2cqi h ILE 25 CO 0.01 0.05 0.08 -0.07 -0.69 0.00 0.00 178.15 177.53 2cqi h LEU 26 N 0.25 0.13 -0.03 1.44 3.38 -1.26 0.05 115.31 119.28 2cqi h LEU 26 Ca 0.11 -0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.07 2cqi h LEU 26 Cb 0.05 -0.03 -0.00 0.00 0.09 0.00 0.00 40.66 40.76 2cqi h LEU 26 CO -0.09 0.10 -0.00 1.56 0.09 0.00 0.00 178.44 180.09 2cqi h GLN 27 N 0.16 0.06 -0.17 1.13 1.08 -0.21 0.44 115.11 117.60 2cqi h GLN 27 Ca 0.04 -0.02 -0.03 0.00 -1.45 0.00 0.00 58.65 57.19 2cqi h GLN 27 Cb -0.02 -0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.40 2cqi h GLN 27 CO -0.01 0.39 -0.02 -0.07 -0.95 0.00 0.00 178.83 178.17 2cqi h LEU 28 N -0.28 0.31 -0.97 1.46 3.38 -0.96 -2.78 115.31 115.47 2cqi h LEU 28 Ca 0.01 -0.34 -0.09 0.00 0.09 0.00 0.00 57.88 57.54 2cqi h LEU 28 Cb 0.37 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 41.02 2cqi h LEU 28 CO 0.00 0.58 -0.27 -0.26 0.09 0.00 0.00 178.44 178.58 2cqi h PHE 29 N 0.04 0.48 -0.22 1.13 -1.00 -1.04 -2.73 116.94 113.60 2cqi h PHE 29 Ca 0.05 -0.10 -0.02 0.00 2.81 0.00 0.00 57.97 60.70 2cqi h PHE 29 Cb 0.43 -0.12 -0.01 0.00 3.61 0.00 0.00 35.95 39.86 2cqi h PHE 29 CO 0.04 0.66 0.04 1.03 -1.61 0.00 0.00 178.31 178.48 2cqi h SER 30 N 0.37 0.28 -0.63 2.17 0.87 0.00 -1.85 113.55 114.77 2cqi h SER 30 Ca 0.05 -0.03 0.07 0.00 -1.23 0.00 0.00 61.79 60.66 2cqi h SER 30 Cb 0.67 -0.07 -0.04 0.00 -0.44 0.00 0.00 62.40 62.53 2cqi h SER 30 CO 0.05 0.30 0.42 1.56 -0.53 0.00 0.00 176.83 178.62 2cqi h GLN 31 N 0.31 0.56 0.02 2.24 4.20 -1.20 -2.87 115.11 118.37 2cqi h GLN 31 Ca 0.07 -0.03 -0.09 0.00 0.06 0.00 0.00 58.65 58.66 2cqi h GLN 31 Cb 0.14 -0.13 -0.01 0.00 0.30 0.00 0.00 27.48 27.79 2cqi h GLN 31 CO -0.00 0.37 -0.47 0.82 -0.67 0.00 0.00 178.83 178.88 2cqi h ILE 32 N 0.58 1.51 -3.02 2.54 2.04 -1.47 -3.50 117.51 116.19 2cqi h ILE 32 Ca 0.28 -2.33 0.06 0.00 1.00 0.00 0.00 64.86 63.87 2cqi h ILE 32 Cb 0.34 3.05 -0.05 0.00 -0.74 0.00 0.00 36.82 39.42 2cqi h ILE 32 CO -0.08 0.55 0.22 -0.83 0.00 0.00 0.00 178.15 178.01 2cqi s GLY 33 N -4.44 -0.06 0.03 5.37 0.00 -0.85 -5.01 107.32 102.36 2cqi s GLY 33 Ca -0.21 -0.34 -0.30 0.00 0.00 0.00 0.00 44.72 43.87 2cqi s GLY 33 CO 0.68 -0.11 1.43 2.56 0.00 0.00 0.00 173.10 177.66 2cqi s PRO 34 N -3.87 4.28 -0.35 2.90 0.04 -1.26 -3.78 135.00 132.96 2cqi s PRO 34 Ca 0.11 2.03 -0.16 0.00 0.04 0.00 0.00 61.00 63.02 2cqi s PRO 34 Cb -0.06 -3.52 -0.01 0.00 0.04 0.00 0.00 34.50 30.95 2cqi s PRO 34 CO 0.07 -0.57 0.41 0.00 0.04 0.00 0.00 177.00 176.95 2cqi h LYS 36 N 8.48 -0.13 -1.76 0.00 1.63 0.23 -3.45 116.57 121.58 2cqi h LYS 36 Ca -0.29 0.01 0.02 0.00 -0.85 0.00 0.00 60.65 59.54 2cqi h LYS 36 Cb 1.14 0.03 -0.23 0.00 -0.60 0.00 0.00 32.23 32.57 2cqi h LYS 36 CO 0.73 -0.08 0.36 0.45 -3.45 0.00 0.00 179.45 177.45 2cqi s SER 37 N -5.11 -0.53 -0.07 4.20 0.15 -1.19 -5.00 113.70 106.15 2cqi s SER 37 Ca -0.14 0.81 0.02 0.00 0.70 0.00 0.00 55.95 57.34 2cqi s SER 37 Cb 0.11 0.75 0.01 0.00 -1.71 0.00 0.00 66.02 65.18 2cqi s SER 37 CO 0.68 -0.33 -0.12 0.00 1.20 0.00 0.00 173.24 174.67 2cqi s LYS 39 N 0.72 2.01 -0.27 0.00 2.20 -0.62 -4.94 119.74 118.85 2cqi s LYS 39 Ca -0.13 -1.13 -0.20 0.00 -0.36 0.00 0.00 55.97 54.15 2cqi s LYS 39 Cb -0.16 -2.70 -0.02 0.00 -1.51 0.00 0.00 37.83 33.44 2cqi s LYS 39 CO 0.03 -0.55 0.60 1.41 -0.36 0.00 0.00 175.35 176.48 2cqi s MET 40 N 1.26 4.05 -0.28 4.03 -2.45 -1.26 -0.16 119.30 124.48 2cqi s MET 40 Ca -0.06 0.43 -0.06 0.00 -1.25 0.00 0.00 55.69 54.75 2cqi s MET 40 Cb -0.19 -3.67 0.01 0.00 1.25 0.00 0.00 34.83 32.24 2cqi s MET 40 CO -0.06 -0.43 0.05 0.42 1.05 0.00 0.00 175.02 176.04 2cqi s ILE 41 N 2.48 3.72 -0.15 10.11 1.01 0.14 -4.95 121.20 133.56 2cqi s ILE 41 Ca 0.25 -0.76 0.17 0.00 0.00 0.00 0.00 60.65 60.31 2cqi s ILE 41 Cb -0.15 -2.92 0.44 0.00 0.01 0.00 0.00 42.46 39.84 2cqi s ILE 41 CO 0.09 0.11 1.18 0.35 0.00 0.00 0.00 174.94 176.67 2cqi n THR 42 N 4.82 1.33 -2.26 2.92 -2.24 -1.26 -1.74 114.28 115.85 2cqi n THR 42 Ca -0.15 -2.52 -0.33 0.00 -2.27 0.00 0.00 64.05 58.79 2cqi n THR 42 Cb 0.48 0.29 0.02 0.00 -2.10 0.00 0.00 70.33 69.01 2cqi n THR 42 CO 0.00 0.00 0.00 -1.84 -0.57 0.00 0.00 175.07 172.66 2cqi n GLU 43 N -0.41 3.18 -3.70 -0.78 0.28 -1.26 -4.96 120.64 112.99 2cqi n GLU 43 Ca 0.16 -4.11 -0.18 0.00 -0.16 0.00 0.00 57.16 52.86 2cqi n GLU 43 Cb 0.91 -2.26 -0.17 0.00 1.43 0.00 0.00 31.44 31.34 2cqi n GLU 43 CO 0.00 0.00 0.00 -1.01 -0.16 0.00 0.00 177.13 175.96 2cqi s HIS 44 N -3.78 0.05 -0.31 -1.84 3.76 -1.26 -5.00 115.29 106.91 2cqi s HIS 44 Ca 0.50 0.22 0.18 0.00 -0.15 0.00 0.00 55.06 55.81 2cqi s HIS 44 Cb 0.41 -0.40 1.00 0.00 1.11 0.00 0.00 32.58 34.70 2cqi s HIS 44 CO -0.28 -0.16 1.56 -2.37 -0.85 0.00 0.00 174.74 172.64 2cqi n THR 45 N 4.95 1.16 -0.11 1.30 5.66 -1.26 -4.68 114.28 121.30 2cqi n THR 45 Ca -0.11 0.71 -0.16 0.00 -3.05 0.00 0.00 64.05 61.44 2cqi n THR 45 Cb 0.50 -1.71 0.15 0.00 -1.55 0.00 0.00 70.33 67.72 2cqi n THR 45 CO 0.00 0.00 0.00 -0.24 -3.05 0.00 0.00 175.07 171.78 2cqi n SER 46 N -2.15 -3.13 -3.22 1.09 2.88 -1.26 -4.97 113.62 102.87 2cqi n SER 46 Ca -0.01 -0.45 -0.09 0.00 -1.33 0.00 0.00 58.87 56.99 2cqi n SER 46 Cb 0.04 -0.51 0.09 0.00 -0.75 0.00 0.00 64.21 63.08 2cqi n SER 46 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 2cqi n ASN 47 N -4.44 -2.30 -3.14 -3.46 4.13 -1.26 -4.80 115.26 99.98 2cqi n ASN 47 Ca 0.07 -0.27 -0.29 0.00 1.68 0.00 0.00 54.58 55.77 2cqi n ASN 47 Cb 0.31 -0.41 0.01 0.00 -1.54 0.00 0.00 39.78 38.15 2cqi n ASN 47 CO 0.00 0.00 0.00 0.47 0.28 0.00 0.00 177.26 178.01 2cqi n ASP 48 N -2.12 -3.16 -4.01 6.41 8.00 -1.26 -4.91 116.55 115.51 2cqi n ASP 48 Ca 0.04 0.41 -0.30 0.00 0.71 0.00 0.00 54.79 55.66 2cqi n ASP 48 Cb 0.19 -0.62 0.23 0.00 -0.02 0.00 0.00 41.12 40.89 2cqi n ASP 48 CO 0.00 0.00 0.00 -2.16 -0.39 0.00 0.00 177.20 174.65 2cqi s PRO 49 N -0.92 -0.90 0.06 -0.24 0.04 -1.26 -4.54 135.00 127.24 2cqi s PRO 49 Ca 0.40 0.06 -0.08 0.00 0.04 0.00 0.00 61.00 61.42 2cqi s PRO 49 Cb -0.32 -1.62 -0.01 0.00 0.04 0.00 0.00 34.50 32.59 2cqi s PRO 49 CO 0.52 -3.52 0.16 1.52 0.04 0.00 0.00 177.00 175.72 2cqi s TYR 50 N -2.99 0.16 0.05 0.56 1.13 -0.71 -2.90 117.35 112.65 2cqi s TYR 50 Ca 0.70 -0.52 0.01 0.00 -1.41 0.00 0.00 57.07 55.85 2cqi s TYR 50 Cb -0.12 -0.09 -0.03 0.00 -1.10 0.00 0.00 41.96 40.62 2cqi s TYR 50 CO 0.56 -0.46 -0.05 0.00 -2.51 0.00 0.00 175.55 173.09 2cqi s PHE 52 N -2.36 3.34 -0.12 0.00 0.08 0.77 -0.53 117.98 119.15 2cqi s PHE 52 Ca -0.04 0.26 -0.02 0.00 0.12 0.00 0.00 56.93 57.25 2cqi s PHE 52 Cb -0.03 -1.78 0.04 0.00 -0.57 0.00 0.00 43.02 40.68 2cqi s PHE 52 CO -0.03 0.57 0.00 0.08 -0.10 0.00 0.00 175.22 175.74 2cqi s VAL 53 N -1.15 0.52 -0.10 -0.44 1.01 -0.52 -1.58 120.40 118.14 2cqi s VAL 53 Ca 0.21 -0.19 -0.02 0.00 0.00 0.00 0.00 61.98 61.98 2cqi s VAL 53 Cb -0.12 -0.79 -0.03 0.00 0.00 0.00 0.00 36.38 35.44 2cqi s VAL 53 CO 0.12 0.10 -0.02 -0.70 0.00 0.00 0.00 175.10 174.60 2cqi s GLU 54 N 1.89 3.16 0.24 2.72 2.12 -0.47 -0.55 118.70 127.81 2cqi s GLU 54 Ca 0.03 -0.46 0.08 0.00 0.36 0.00 0.00 54.97 54.98 2cqi s GLU 54 Cb -0.14 -2.80 -0.04 0.00 0.26 0.00 0.00 34.13 31.40 2cqi s GLU 54 CO -0.07 0.56 0.06 -0.06 -0.54 0.00 0.00 175.26 175.21 2cqi s PHE 55 N -0.49 2.86 0.11 5.30 0.08 0.82 0.21 117.98 126.88 2cqi s PHE 55 Ca 0.08 -0.17 -0.14 0.00 0.12 0.00 0.00 56.93 56.83 2cqi s PHE 55 Cb -0.12 -1.30 -0.08 0.00 -0.57 0.00 0.00 43.02 40.96 2cqi s PHE 55 CO 0.02 0.57 1.43 1.88 -0.10 0.00 0.00 175.22 179.02 2cqi h TYR 56 N 1.92 0.92 -2.59 0.36 -1.99 -1.83 -3.42 116.97 110.35 2cqi h TYR 56 Ca -0.46 -0.28 -0.59 0.00 2.00 0.00 0.00 58.73 59.40 2cqi h TYR 56 Cb 1.24 -0.19 -0.12 0.00 2.00 0.00 0.00 36.73 39.66 2cqi h TYR 56 CO 0.63 1.05 -0.69 -1.21 -0.00 0.00 0.00 178.16 177.95 2cqi s GLU 57 N -4.36 2.16 0.16 4.88 0.41 -1.26 -5.04 118.70 115.65 2cqi s GLU 57 Ca -0.12 -1.35 -0.05 0.00 -0.41 0.00 0.00 54.97 53.03 2cqi s GLU 57 Cb 0.09 -2.15 0.01 0.00 -1.78 0.00 0.00 34.13 30.30 2cqi s GLU 57 CO 0.84 0.40 1.42 1.25 -0.49 0.00 0.00 175.26 178.68 2cqi h HIS 58 N 2.40 0.75 -0.91 1.61 -0.00 -1.87 -2.95 115.15 114.17 2cqi h HIS 58 Ca -0.45 -0.31 0.01 0.00 -0.00 0.00 0.00 60.37 59.62 2cqi h HIS 58 Cb 1.23 -0.12 -0.05 0.00 -0.00 0.00 0.00 27.41 28.47 2cqi h HIS 58 CO 0.67 1.09 0.60 0.07 -0.00 0.00 0.00 177.93 180.36 2cqi h ARG 59 N 0.40 1.19 -0.36 5.26 0.11 -1.96 -2.04 114.38 116.99 2cqi h ARG 59 Ca -0.03 -0.07 -0.06 0.00 0.10 0.00 0.00 59.98 59.93 2cqi h ARG 59 Cb 1.27 -0.27 -0.01 0.00 1.11 0.00 0.00 29.97 32.07 2cqi h ARG 59 CO 0.13 0.79 0.00 -0.44 0.10 0.00 0.00 179.97 180.55 2cqi h ASP 60 N 1.23 0.62 -0.84 0.08 5.19 -1.96 -1.86 116.42 118.87 2cqi h ASP 60 Ca 0.34 -0.31 0.07 0.00 -0.62 0.00 0.00 57.03 56.51 2cqi h ASP 60 Cb -0.13 -0.17 -0.06 0.00 0.18 0.00 0.00 39.33 39.15 2cqi h ASP 60 CO -0.08 0.77 0.51 0.00 -3.12 0.00 0.00 179.24 177.33 2cqi h ALA 61 N 0.87 1.16 -0.34 3.45 0.00 -1.29 0.10 119.26 123.21 2cqi h ALA 61 Ca 0.10 -0.00 -0.14 0.00 0.00 0.00 0.00 54.91 54.87 2cqi h ALA 61 Cb 0.46 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 2cqi h ALA 61 CO 0.02 0.24 -0.33 0.00 0.00 0.00 0.00 179.25 179.17 2cqi h ALA 62 N 1.41 0.77 -0.22 0.00 0.00 -1.25 0.14 119.26 120.10 2cqi h ALA 62 Ca 0.37 -0.42 -0.05 0.00 0.00 0.00 0.00 54.91 54.81 2cqi h ALA 62 Cb 0.20 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 2cqi h ALA 62 CO -0.18 0.65 -0.06 0.00 0.00 0.00 0.00 179.25 179.66 2cqi h ALA 63 N 0.98 0.31 -0.08 0.00 0.00 -0.54 -2.38 119.26 117.55 2cqi h ALA 63 Ca 0.07 -0.26 -0.17 0.00 0.00 0.00 0.00 54.91 54.55 2cqi h ALA 63 Cb 0.87 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.57 2cqi h ALA 63 CO 0.08 0.10 -0.67 0.00 0.00 0.00 0.00 179.25 178.76 2cqi h ALA 64 N 0.75 0.71 0.11 0.00 0.00 -0.81 -1.99 119.26 118.02 2cqi h ALA 64 Ca 0.06 -0.58 -0.01 0.00 0.00 0.00 0.00 54.91 54.38 2cqi h ALA 64 Cb 0.51 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.23 2cqi h ALA 64 CO 0.02 0.75 -0.05 1.25 0.00 0.00 0.00 179.25 181.23 2cqi h LEU 65 N 0.23 -0.12 -0.39 0.00 5.85 -0.68 0.56 115.31 120.76 2cqi h LEU 65 Ca -0.02 -0.03 -0.10 0.00 0.84 0.00 0.00 57.88 58.57 2cqi h LEU 65 Cb 1.21 0.03 -0.01 0.00 0.37 0.00 0.00 40.66 42.26 2cqi h LEU 65 CO 0.11 -0.05 -0.16 0.00 -0.34 0.00 0.00 178.44 178.00 2cqi h ALA 66 N 0.72 0.54 -0.35 1.25 0.00 -1.47 1.25 119.26 121.19 2cqi h ALA 66 Ca -0.01 -0.35 -0.08 0.00 0.00 0.00 0.00 54.91 54.46 2cqi h ALA 66 Cb 0.14 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 2cqi h ALA 66 CO 0.02 0.47 -0.13 0.00 0.00 0.00 0.00 179.25 179.61 2cqi h ALA 67 N 0.82 1.11 0.00 0.00 0.00 -1.24 -2.80 119.26 117.15 2cqi h ALA 67 Ca 0.09 -0.30 0.00 0.00 0.00 0.00 0.00 54.91 54.70 2cqi h ALA 67 Cb 0.70 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.34 2cqi h ALA 67 CO 0.05 0.55 -0.91 -1.33 0.00 0.00 0.00 179.25 177.61 2cqi n MET 68 N -4.17 0.23 -1.56 0.00 2.81 0.20 -4.61 117.12 110.01 2cqi n MET 68 Ca 0.01 0.01 -0.37 0.00 -1.81 0.00 0.00 57.70 55.53 2cqi n MET 68 Cb 0.35 -1.58 -0.03 0.00 -0.71 0.00 0.00 33.22 31.25 2cqi n MET 68 CO 0.00 0.00 0.00 1.21 1.51 0.00 0.00 175.97 178.69 2cqi s ASN 69 N -3.76 4.56 -0.61 7.83 3.84 0.43 -1.62 114.94 125.60 2cqi s ASN 69 Ca 0.05 1.19 -0.02 0.00 0.21 0.00 0.00 52.86 54.29 2cqi s ASN 69 Cb 0.15 -2.50 0.00 0.00 -0.55 0.00 0.00 41.25 38.35 2cqi s ASN 69 CO 0.78 -2.77 0.29 0.61 -2.79 0.00 0.00 177.10 173.23 2cqi n GLY 70 N 5.97 0.23 3.82 1.21 0.00 0.79 -4.82 105.19 112.39 2cqi n GLY 70 Ca 0.36 -0.39 -0.35 0.00 0.00 0.00 0.00 46.02 45.64 2cqi n GLY 70 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 2cqi s ARG 71 N -5.10 4.18 -0.36 1.61 3.52 -0.64 -4.68 118.95 117.49 2cqi s ARG 71 Ca 0.14 0.83 -0.28 0.00 -0.13 0.00 0.00 55.73 56.29 2cqi s ARG 71 Cb -0.06 -2.71 0.02 0.00 -1.56 0.00 0.00 34.95 30.64 2cqi s ARG 71 CO 0.18 0.30 1.06 0.15 -0.81 0.00 0.00 175.30 176.18 2cqi s LYS 72 N -2.34 3.96 -0.08 5.12 -0.14 -1.26 -0.26 119.74 124.73 2cqi s LYS 72 Ca 0.47 0.88 -0.01 0.00 -1.36 0.00 0.00 55.97 55.96 2cqi s LYS 72 Cb -0.14 -3.78 0.03 0.00 -1.68 0.00 0.00 37.83 32.25 2cqi s LYS 72 CO 0.20 -1.01 -0.02 0.42 -0.76 0.00 0.00 175.35 174.17 2cqi s ILE 73 N 3.79 0.56 -1.45 2.17 1.01 -0.63 -4.81 121.20 121.85 2cqi s ILE 73 Ca 0.45 -0.01 -0.07 0.00 0.00 0.00 0.00 60.65 61.02 2cqi s ILE 73 Cb -0.11 -0.67 0.01 0.00 0.01 0.00 0.00 42.46 41.70 2cqi s ILE 73 CO 0.19 0.28 0.90 0.18 0.00 0.00 0.00 174.94 176.49 2cqi n LEU 74 N 4.97 -3.05 0.00 2.97 4.77 -1.26 -1.08 117.00 124.32 2cqi n LEU 74 Ca -0.10 -0.41 0.00 0.00 -0.03 0.00 0.00 56.01 55.46 2cqi n LEU 74 Cb 0.50 -2.99 0.00 0.00 -2.33 0.00 0.00 43.42 38.60 2cqi n LEU 74 CO 0.13 0.45 0.00 0.61 -1.33 0.00 0.00 177.39 177.25 2cqi n GLY 75 N -1.77 1.58 3.24 -0.72 0.00 -1.26 -4.96 105.19 101.31 2cqi n GLY 75 Ca -0.05 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.63 2cqi n GLY 75 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2cqi s LYS 76 N -0.11 3.23 -0.00 1.61 2.20 -0.24 -5.09 119.74 121.34 2cqi s LYS 76 Ca 0.00 -0.71 -0.30 0.00 -0.36 0.00 0.00 55.97 54.60 2cqi s LYS 76 Cb 0.00 -2.80 -0.06 0.00 -1.51 0.00 0.00 37.83 33.46 2cqi s LYS 76 CO 0.00 -0.16 1.43 -2.00 -0.36 0.00 0.00 175.35 174.26 2cqi s GLU 77 N 1.29 4.27 -0.14 4.03 2.12 -1.26 -1.60 118.70 127.40 2cqi s GLU 77 Ca 0.04 2.00 -0.08 0.00 0.36 0.00 0.00 54.97 57.29 2cqi s GLU 77 Cb -0.14 -3.61 -0.04 0.00 0.26 0.00 0.00 34.13 30.60 2cqi s GLU 77 CO -0.06 -0.61 0.14 0.14 -0.54 0.00 0.00 175.26 174.33 2cqi s VAL 78 N 2.55 5.48 -0.13 3.70 -7.23 0.64 -4.79 120.40 120.62 2cqi s VAL 78 Ca 0.65 0.21 -0.10 0.00 -1.81 0.00 0.00 61.98 60.92 2cqi s VAL 78 Cb -0.32 -3.42 -0.05 0.00 0.56 0.00 0.00 36.38 33.16 2cqi s VAL 78 CO 0.27 0.57 0.22 -1.59 -0.31 0.00 0.00 175.10 174.25 2cqi s LYS 79 N -0.65 3.88 -0.08 4.82 -2.85 -0.18 -0.15 119.74 124.52 2cqi s LYS 79 Ca 0.13 -0.01 0.00 0.00 -1.00 0.00 0.00 55.97 55.09 2cqi s LYS 79 Cb -0.12 -3.30 0.02 0.00 -2.06 0.00 0.00 37.83 32.37 2cqi s LYS 79 CO 0.02 0.53 -0.06 0.08 0.10 0.00 0.00 175.35 176.02 2cqi s VAL 80 N -0.36 0.81 0.12 1.79 1.01 -1.26 -0.17 120.40 122.33 2cqi s VAL 80 Ca 0.15 -0.20 -0.02 0.00 0.00 0.00 0.00 61.98 61.91 2cqi s VAL 80 Cb -0.13 -0.84 -0.04 0.00 0.00 0.00 0.00 36.38 35.38 2cqi s VAL 80 CO 0.04 0.31 0.07 0.21 0.00 0.00 0.00 175.10 175.74 2cqi s ASN 81 N 1.40 0.30 -0.04 3.32 3.84 -0.75 -4.50 114.94 118.50 2cqi s ASN 81 Ca -0.02 -1.12 -0.30 0.00 0.21 0.00 0.00 52.86 51.63 2cqi s ASN 81 Cb -0.13 0.30 -0.06 0.00 -0.55 0.00 0.00 41.25 40.80 2cqi s ASN 81 CO -0.04 -0.73 1.79 0.26 -2.79 0.00 0.00 177.10 175.60 2cqi s TRP 82 N -4.01 1.70 0.66 0.43 0.52 -1.26 -0.08 118.94 116.89 2cqi s TRP 82 Ca 0.20 0.01 -0.14 0.00 0.02 0.00 0.00 56.10 56.18 2cqi s TRP 82 Cb 0.07 -4.04 0.00 0.00 -1.15 0.00 0.00 33.47 28.35 2cqi s TRP 82 CO -0.01 -4.40 1.09 0.00 0.02 0.00 0.00 176.95 173.65 2cqi s ALA 83 N 4.51 2.50 -0.03 0.98 0.00 -1.07 -4.77 121.76 123.88 2cqi s ALA 83 Ca 0.80 0.45 0.01 0.00 0.00 0.00 0.00 51.96 53.22 2cqi s ALA 83 Cb -0.36 -3.29 0.02 0.00 0.00 0.00 0.00 23.12 19.50 2cqi s ALA 83 CO 0.34 -1.25 -0.01 0.95 0.00 0.00 0.00 175.76 175.79 2cqi s THR 84 N -2.48 0.24 0.05 0.00 -4.23 -1.26 -4.93 115.64 103.03 2cqi s THR 84 Ca 0.65 0.02 0.06 0.00 -1.18 0.00 0.00 61.69 61.24 2cqi s THR 84 Cb -0.19 -0.31 -0.03 0.00 1.34 0.00 0.00 72.50 73.32 2cqi s THR 84 CO 0.43 0.15 -0.17 0.42 -0.54 0.00 0.00 174.62 174.91 2cqi s THR 85 N 0.85 1.37 -2.00 3.99 -4.23 -1.26 -5.01 115.64 109.35 2cqi s THR 85 Ca -0.09 -1.17 0.11 0.00 -1.18 0.00 0.00 61.69 59.36 2cqi s THR 85 Cb -0.12 -1.23 0.31 0.00 1.34 0.00 0.00 72.50 72.80 2cqi s THR 85 CO -0.01 0.03 1.09 -0.81 -0.54 0.00 0.00 174.62 174.38 2cqi n PRO 86 N 1.70 0.48 -0.28 3.99 -0.04 -1.26 -4.11 135.00 135.48 2cqi n PRO 86 Ca -0.18 0.00 -0.02 0.00 -0.04 0.00 0.00 63.50 63.26 2cqi n PRO 86 Cb 0.54 -1.36 0.02 0.00 -0.04 0.00 0.00 33.50 32.66 2cqi n PRO 86 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 2cqi n SER 87 N -0.86 -0.50 -4.82 3.54 3.41 -1.26 -4.32 113.62 108.81 2cqi n SER 87 Ca 0.08 1.27 -0.32 0.00 -0.26 0.00 0.00 58.87 59.64 2cqi n SER 87 Cb 0.04 -0.28 -0.00 0.00 -0.26 0.00 0.00 64.21 63.71 2cqi n SER 87 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 2cqi s SER 88 N -5.27 6.08 0.21 4.04 0.01 -1.26 -5.08 113.70 112.43 2cqi s SER 88 Ca -0.10 1.70 -0.04 0.00 1.31 0.00 0.00 55.95 58.83 2cqi s SER 88 Cb 0.14 -2.52 -0.03 0.00 0.21 0.00 0.00 66.02 63.82 2cqi s SER 88 CO 0.51 -0.96 0.21 0.00 0.41 0.00 0.00 173.24 173.40 2cqi s GLN 89 N -4.17 1.26 -0.42 12.44 -2.07 -1.26 -4.81 119.66 120.64 2cqi s GLN 89 Ca 0.61 -1.53 -0.11 0.00 -1.82 0.00 0.00 55.36 52.51 2cqi s GLN 89 Cb -0.14 0.32 0.06 0.00 -1.09 0.00 0.00 33.01 32.16 2cqi s GLN 89 CO 0.37 -0.44 0.28 0.21 -1.32 0.00 0.00 175.29 174.39 2cqi s LYS 90 N -4.12 2.77 0.06 9.60 2.36 -1.26 -4.40 119.74 124.75 2cqi s LYS 90 Ca 0.34 -1.32 0.02 0.00 -2.55 0.00 0.00 55.97 52.47 2cqi s LYS 90 Cb 0.05 -3.87 -0.03 0.00 -1.05 0.00 0.00 37.83 32.93 2cqi s LYS 90 CO 0.11 -0.90 -0.08 0.45 1.55 0.00 0.00 175.35 176.48 2cqi s SER 91 N 2.09 1.00 0.08 1.43 0.15 -1.26 -5.16 113.70 112.02 2cqi s SER 91 Ca 0.03 -0.69 0.04 0.00 0.70 0.00 0.00 55.95 56.03 2cqi s SER 91 Cb -0.22 0.05 -0.04 0.00 -1.71 0.00 0.00 66.02 64.10 2cqi s SER 91 CO 0.05 -0.27 0.04 -0.83 1.20 0.00 0.00 173.24 173.42 2cqi s GLY 92 N -2.03 1.97 0.41 9.45 0.00 -1.26 -5.00 107.32 110.86 2cqi s GLY 92 Ca -0.03 -1.05 0.29 0.00 0.00 0.00 0.00 44.72 43.93 2cqi s GLY 92 CO -0.01 -1.02 1.86 -0.56 0.00 0.00 0.00 173.10 173.37 2cqi h PRO 93 N 3.43 0.00 -4.82 2.90 0.13 -2.06 -3.45 132.00 128.13 2cqi h PRO 93 Ca -0.47 0.00 -0.70 0.00 -0.87 0.00 0.00 66.00 63.96 2cqi h PRO 93 Cb 1.16 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.30 2cqi h PRO 93 CO 0.63 0.00 0.59 0.45 -0.23 0.00 0.00 178.00 179.44 2cqi n SER 94 N -2.67 0.94 -4.23 1.44 2.88 -1.26 -4.92 113.62 105.80 2cqi n SER 94 Ca 0.01 0.92 -0.29 0.00 -1.33 0.00 0.00 58.87 58.18 2cqi n SER 94 Cb 0.26 -0.71 -0.16 0.00 -0.75 0.00 0.00 64.21 62.85 2cqi n SER 94 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 2cqi s SER 95 N 2.60 2.73 0.00 -3.46 0.15 -1.26 -5.26 113.70 109.19 2cqi s SER 95 Ca 0.85 -0.44 0.00 0.00 0.70 0.00 0.00 55.95 57.06 2cqi s SER 95 Cb -1.21 -0.63 0.00 0.00 -1.71 0.00 0.00 66.02 62.47 2cqi s SER 95 CO 0.65 0.23 0.00 0.61 1.20 0.00 0.00 173.24 175.93