#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 0.06 -3.92 1.61 3.41 -1.26 -4.57 113.62 108.96 2cqi n SER -5 Ca 0.00 1.27 -0.09 0.00 -0.26 0.00 0.00 58.87 59.78 2cqi n SER -5 Cb 0.00 -0.53 -0.05 0.00 -0.26 0.00 0.00 64.21 63.37 2cqi n SER -5 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 2cqi s SER -4 N -4.85 -0.11 0.00 4.04 0.01 -1.26 -5.17 113.70 106.37 2cqi s SER -4 Ca -0.08 -0.79 0.00 0.00 1.31 0.00 0.00 55.95 56.38 2cqi s SER -4 Cb 0.24 0.55 0.00 0.00 0.21 0.00 0.00 66.02 67.02 2cqi s SER -4 CO 0.59 -1.06 0.00 0.61 0.41 0.00 0.00 173.24 173.79 2cqi n GLY -3 N -0.33 -0.48 3.36 3.44 0.00 -1.26 -5.11 105.19 104.81 2cqi n GLY -3 Ca -0.05 -1.45 -0.34 0.00 0.00 0.00 0.00 46.02 44.18 2cqi n GLY -3 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2cqi s SER -2 N -4.00 4.28 -0.02 1.61 0.01 -1.26 -5.10 113.70 109.22 2cqi s SER -2 Ca 0.00 -0.33 0.04 0.00 1.31 0.00 0.00 55.95 56.97 2cqi s SER -2 Cb 0.00 -1.70 -0.01 0.00 0.21 0.00 0.00 66.02 64.52 2cqi s SER -2 CO 0.00 0.07 -0.13 -0.94 0.41 0.00 0.00 173.24 172.66 2cqi s SER -1 N 0.91 1.54 0.54 2.44 1.04 -1.26 -5.15 113.70 113.76 2cqi s SER -1 Ca -0.01 -0.24 0.09 0.00 0.48 0.00 0.00 55.95 56.26 2cqi s SER -1 Cb -0.15 -0.28 0.06 0.00 0.10 0.00 0.00 66.02 65.75 2cqi s SER -1 CO 0.01 0.13 0.68 -0.83 0.98 0.00 0.00 173.24 174.20 2cqi s GLY 0 N -0.11 1.88 -1.16 7.32 0.00 -1.26 -5.02 107.32 108.98 2cqi s GLY 0 Ca 0.01 -1.93 -0.19 0.00 0.00 0.00 0.00 44.72 42.62 2cqi s GLY 0 CO 0.00 -1.70 1.52 1.06 0.00 0.00 0.00 173.10 173.99 2cqi s MET 1 N -4.53 3.85 -0.32 2.90 -1.94 -1.26 -4.92 119.30 113.08 2cqi s MET 1 Ca 0.56 -1.85 0.03 0.00 -1.71 0.00 0.00 55.69 52.73 2cqi s MET 1 Cb -0.06 -5.32 0.09 0.00 2.01 0.00 0.00 34.83 31.56 2cqi s MET 1 CO 0.35 -2.09 0.02 -1.64 -0.01 0.00 0.00 175.02 171.65 2cqi s MET 2 N 3.71 1.59 -1.15 2.03 1.00 -1.26 -5.05 119.30 120.17 2cqi s MET 2 Ca 0.47 -1.71 -0.19 0.00 0.00 0.00 0.00 55.69 54.26 2cqi s MET 2 Cb 0.00 -3.06 0.08 0.00 0.00 0.00 0.00 34.83 31.85 2cqi s MET 2 CO -0.01 -0.86 1.53 -2.00 0.00 0.00 0.00 175.02 173.68 2cqi s GLU 3 N 0.99 3.82 0.48 2.03 -6.30 -1.26 -4.98 118.70 113.48 2cqi s GLU 3 Ca 0.07 -1.75 -0.07 0.00 -2.50 0.00 0.00 54.97 50.71 2cqi s GLU 3 Cb -0.19 -5.34 -0.04 0.00 0.00 0.00 0.00 34.13 28.55 2cqi s GLU 3 CO -0.08 -2.12 0.81 -0.51 0.02 0.00 0.00 175.26 173.37 2cqi s ASP 4 N 4.23 6.31 -0.25 -1.70 1.01 -1.26 -5.03 116.67 119.98 2cqi s ASP 4 Ca 0.47 1.03 -0.15 0.00 0.71 0.00 0.00 52.55 54.61 2cqi s ASP 4 Cb 0.01 -2.29 -0.15 0.00 1.01 0.00 0.00 42.92 41.50 2cqi s ASP 4 CO -0.01 -0.57 -0.17 -0.67 0.21 0.00 0.00 175.17 173.95 2cqi n ASP 5 N -2.11 1.94 0.00 0.27 2.03 -1.26 -5.05 116.55 112.37 2cqi n ASP 5 Ca 0.02 0.32 0.00 0.00 0.52 0.00 0.00 54.79 55.65 2cqi n ASP 5 Cb 0.55 -0.83 0.00 0.00 -0.72 0.00 0.00 41.12 40.12 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 1.40 2.60 2.63 0.27 0.00 -1.26 -5.14 105.19 105.70 2cqi n GLY 6 Ca -0.47 -0.29 -0.34 0.00 0.00 0.00 0.00 46.02 44.91 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 0.00 -2.25 1.61 6.02 -1.26 -4.83 117.38 116.67 2cqi n GLN 7 Ca 0.00 0.00 -0.41 0.00 -0.01 0.00 0.00 57.00 56.58 2cqi n GLN 7 Cb 0.00 -0.79 -0.03 0.00 1.02 0.00 0.00 30.24 30.44 2cqi n GLN 7 CO 0.00 0.00 0.00 -1.25 -1.01 0.00 0.00 177.06 174.80 2cqi s PRO 8 N -0.79 4.46 -0.04 -1.09 0.04 -1.26 -4.91 135.00 131.40 2cqi s PRO 8 Ca 0.48 2.06 0.06 0.00 0.04 0.00 0.00 61.00 63.64 2cqi s PRO 8 Cb -0.56 -3.12 0.09 0.00 0.04 0.00 0.00 34.50 30.96 2cqi s PRO 8 CO 0.49 -0.04 1.01 0.54 0.04 0.00 0.00 177.00 179.03 2cqi n ARG 9 N 0.99 0.50 -4.82 4.56 1.74 -1.26 -4.50 116.66 113.86 2cqi n ARG 9 Ca -0.00 -1.47 -0.25 0.00 -0.77 0.00 0.00 57.85 55.36 2cqi n ARG 9 Cb 0.43 -0.83 -0.16 0.00 -1.02 0.00 0.00 32.46 30.89 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 -0.93 1.36 0.04 0.55 2.01 -1.26 -0.80 115.64 116.61 2cqi s THR 10 Ca 0.10 -0.72 0.05 0.00 0.31 0.00 0.00 61.69 61.43 2cqi s THR 10 Cb 0.09 -1.15 -0.02 0.00 0.01 0.00 0.00 72.50 71.43 2cqi s THR 10 CO 0.01 0.39 -0.14 -0.76 -0.69 0.00 0.00 174.62 173.43 2cqi s LEU 11 N -0.28 2.17 -0.23 4.42 1.43 -0.22 -1.21 118.68 124.76 2cqi s LEU 11 Ca 0.04 -0.46 -0.09 0.00 -1.03 0.00 0.00 54.13 52.59 2cqi s LEU 11 Cb -0.08 -0.61 -0.04 0.00 0.03 0.00 0.00 46.19 45.49 2cqi s LEU 11 CO 0.00 0.03 0.11 -0.47 0.23 0.00 0.00 176.35 176.26 2cqi s TYR 12 N -0.86 3.23 -0.24 0.29 6.14 0.63 -1.02 117.35 125.52 2cqi s TYR 12 Ca 0.02 0.02 -0.08 0.00 0.64 0.00 0.00 57.07 57.66 2cqi s TYR 12 Cb -0.08 -2.22 -0.03 0.00 0.42 0.00 0.00 41.96 40.05 2cqi s TYR 12 CO 0.01 -0.04 0.09 0.08 0.64 0.00 0.00 175.55 176.34 2cqi s VAL 13 N 1.08 4.55 0.27 3.14 1.01 0.99 -1.98 120.40 129.45 2cqi s VAL 13 Ca 0.06 -0.10 0.06 0.00 0.00 0.00 0.00 61.98 62.00 2cqi s VAL 13 Cb -0.14 -3.12 -0.06 0.00 0.00 0.00 0.00 36.38 33.06 2cqi s VAL 13 CO 0.04 0.34 -0.04 -0.83 0.00 0.00 0.00 175.10 174.61 2cqi s GLY 14 N 1.46 1.80 -0.57 4.51 0.00 0.49 -0.99 107.32 114.02 2cqi s GLY 14 Ca 0.06 -1.89 -0.02 0.00 0.00 0.00 0.00 44.72 42.87 2cqi s GLY 14 CO 0.05 -1.81 0.49 -2.01 0.00 0.00 0.00 173.10 169.82 2cqi n ASN 15 N -0.56 -3.06 -4.88 1.64 5.15 -1.20 -0.30 115.26 112.05 2cqi n ASN 15 Ca -0.05 -0.26 -0.36 0.00 -0.60 0.00 0.00 54.58 53.32 2cqi n ASN 15 Cb 0.64 -2.53 -0.06 0.00 -0.53 0.00 0.00 39.78 37.31 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 -3.86 4.39 0.41 1.20 1.43 -1.24 -4.14 118.68 116.87 2cqi s LEU 16 Ca 0.14 0.56 -0.24 0.00 -1.03 0.00 0.00 54.13 53.56 2cqi s LEU 16 Cb -0.06 -2.47 -0.09 0.00 0.03 0.00 0.00 46.19 43.60 2cqi s LEU 16 CO 0.32 0.31 1.07 -0.55 0.23 0.00 0.00 176.35 177.74 2cqi s SER 17 N -1.45 6.64 0.66 2.29 0.15 -1.26 -4.16 113.70 116.57 2cqi s SER 17 Ca 0.23 2.09 0.18 0.00 0.70 0.00 0.00 55.95 59.15 2cqi s SER 17 Cb -0.13 -2.59 0.96 0.00 -1.71 0.00 0.00 66.02 62.55 2cqi s SER 17 CO 0.12 -0.58 1.54 0.03 1.20 0.00 0.00 173.24 175.56 2cqi h ARG 18 N 2.40 0.00 0.17 5.44 3.08 -1.99 0.85 114.38 124.34 2cqi h ARG 18 Ca -0.48 0.00 -0.30 0.00 0.07 0.00 0.00 59.98 59.27 2cqi h ARG 18 Cb 1.22 0.00 0.02 0.00 0.08 0.00 0.00 29.97 31.29 2cqi h ARG 18 CO 0.62 0.00 -1.34 -0.44 -1.07 0.00 0.00 179.97 177.74 2cqi h ASP 19 N 0.00 0.58 -1.91 7.04 5.19 -2.00 -3.46 116.42 121.86 2cqi h ASP 19 Ca 0.00 -0.62 -0.65 0.00 -0.62 0.00 0.00 57.03 55.14 2cqi h ASP 19 Cb 1.20 -0.19 0.06 0.00 0.18 0.00 0.00 39.33 40.59 2cqi h ASP 19 CO 0.00 1.49 0.51 0.52 -3.12 0.00 0.00 179.24 178.64 2cqi n VAL 20 N -3.60 0.19 -4.56 -1.35 0.31 0.30 -4.98 118.33 104.64 2cqi n VAL 20 Ca -0.12 -0.05 -0.26 0.00 -0.01 0.00 0.00 64.34 63.91 2cqi n VAL 20 Cb 1.05 -1.03 -0.10 0.00 -0.91 0.00 0.00 33.84 32.86 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 0.45 1.27 0.20 2.52 -4.23 -1.26 -4.90 115.64 109.69 2cqi s THR 21 Ca 0.81 -2.00 -0.09 0.00 -1.18 0.00 0.00 61.69 59.22 2cqi s THR 21 Cb -0.86 -2.65 0.13 0.00 1.34 0.00 0.00 72.50 70.46 2cqi s THR 21 CO 0.46 0.00 1.77 -0.08 -0.54 0.00 0.00 174.62 176.23 2cqi h GLU 22 N 1.83 1.07 -0.58 3.99 4.22 -1.94 -2.03 114.58 121.15 2cqi h GLU 22 Ca -0.41 -0.18 -0.08 0.00 0.08 0.00 0.00 59.36 58.77 2cqi h GLU 22 Cb 1.26 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 30.31 2cqi h GLU 22 CO 0.71 0.87 0.04 0.28 -2.18 0.00 0.00 179.01 178.72 2cqi h VAL 23 N 1.04 1.26 0.05 0.32 2.07 -1.96 -2.07 116.25 116.95 2cqi h VAL 23 Ca 0.25 -1.07 -0.00 0.00 0.82 0.00 0.00 66.70 66.69 2cqi h VAL 23 Cb 0.17 0.82 0.00 0.00 -1.52 0.00 0.00 31.29 30.77 2cqi h VAL 23 CO -0.02 0.39 -0.03 0.25 0.02 0.00 0.00 177.57 178.18 2cqi h LEU 24 N 0.88 -0.06 -0.29 2.57 6.46 -1.90 -0.41 115.31 122.56 2cqi h LEU 24 Ca 0.17 -0.04 0.03 0.00 -0.12 0.00 0.00 57.88 57.92 2cqi h LEU 24 Cb 0.49 0.02 -0.03 0.00 -0.73 0.00 0.00 40.66 40.41 2cqi h LEU 24 CO 0.02 -0.00 0.12 0.40 -0.62 0.00 0.00 178.44 178.36 2cqi h ILE 25 N -0.11 0.95 -0.12 4.05 1.08 -1.33 -1.59 117.51 120.44 2cqi h ILE 25 Ca -0.01 -0.09 -0.02 0.00 -0.39 0.00 0.00 64.86 64.35 2cqi h ILE 25 Cb 0.09 0.67 -0.01 0.00 -3.07 0.00 0.00 36.82 34.50 2cqi h ILE 25 CO 0.01 0.05 -0.01 -0.07 -0.69 0.00 0.00 178.15 177.44 2cqi h LEU 26 N 0.26 0.15 -0.01 1.44 3.38 -1.23 0.21 115.31 119.51 2cqi h LEU 26 Ca 0.13 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.08 2cqi h LEU 26 Cb 0.08 -0.04 -0.00 0.00 0.09 0.00 0.00 40.66 40.79 2cqi h LEU 26 CO -0.11 0.20 -0.00 1.56 0.09 0.00 0.00 178.44 180.18 2cqi h GLN 27 N 0.17 0.02 -0.16 1.13 1.08 -0.14 0.44 115.11 117.65 2cqi h GLN 27 Ca 0.04 -0.01 -0.04 0.00 -1.45 0.00 0.00 58.65 57.19 2cqi h GLN 27 Cb 0.14 -0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 27.57 2cqi h GLN 27 CO 0.00 0.34 -0.06 -0.07 -0.95 0.00 0.00 178.83 178.10 2cqi h LEU 28 N -0.31 0.33 -1.05 1.46 3.38 -1.06 -2.86 115.31 115.21 2cqi h LEU 28 Ca 0.00 -0.39 -0.08 0.00 0.09 0.00 0.00 57.88 57.50 2cqi h LEU 28 Cb 0.33 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.98 2cqi h LEU 28 CO 0.00 0.65 -0.22 -0.26 0.09 0.00 0.00 178.44 178.70 2cqi h PHE 29 N 0.02 0.46 -0.74 1.13 -1.00 -1.00 -2.80 116.94 113.00 2cqi h PHE 29 Ca 0.04 -0.09 -0.00 0.00 2.81 0.00 0.00 57.97 60.73 2cqi h PHE 29 Cb 0.51 -0.12 -0.04 0.00 3.61 0.00 0.00 35.95 39.92 2cqi h PHE 29 CO 0.06 0.61 0.45 1.03 -1.61 0.00 0.00 178.31 178.85 2cqi h SER 30 N 0.37 0.89 -0.64 2.17 0.87 -0.03 -1.68 113.55 115.51 2cqi h SER 30 Ca 0.06 -0.05 0.10 0.00 -1.23 0.00 0.00 61.79 60.67 2cqi h SER 30 Cb 0.60 -0.22 -0.04 0.00 -0.44 0.00 0.00 62.40 62.29 2cqi h SER 30 CO 0.04 0.68 0.43 1.56 -0.53 0.00 0.00 176.83 179.01 2cqi h GLN 31 N 1.02 0.45 0.00 2.24 4.20 -1.26 -2.78 115.11 118.98 2cqi h GLN 31 Ca 0.27 -0.03 -0.00 0.00 0.06 0.00 0.00 58.65 58.95 2cqi h GLN 31 Cb -0.04 -0.10 -0.00 0.00 0.30 0.00 0.00 27.48 27.64 2cqi h GLN 31 CO -0.05 0.30 -0.01 0.82 -0.67 0.00 0.00 178.83 179.22 2cqi h ILE 32 N 0.47 1.48 -3.30 2.54 2.04 -1.42 -3.49 117.51 115.82 2cqi h ILE 32 Ca 0.29 -2.11 -0.05 0.00 1.00 0.00 0.00 64.86 63.99 2cqi h ILE 32 Cb 0.53 2.80 -0.04 0.00 -0.74 0.00 0.00 36.82 39.37 2cqi h ILE 32 CO -0.09 0.50 0.12 -0.83 0.00 0.00 0.00 178.15 177.85 2cqi s GLY 33 N -4.11 0.47 0.03 5.37 0.00 -0.75 -4.96 107.32 103.38 2cqi s GLY 33 Ca -0.16 -0.79 -0.30 0.00 0.00 0.00 0.00 44.72 43.46 2cqi s GLY 33 CO 0.57 -0.43 1.42 2.56 0.00 0.00 0.00 173.10 177.23 2cqi s PRO 34 N -3.13 4.28 -0.26 2.90 0.04 -1.26 -3.86 135.00 133.70 2cqi s PRO 34 Ca 0.18 2.03 -0.10 0.00 0.04 0.00 0.00 61.00 63.15 2cqi s PRO 34 Cb -0.04 -3.51 -0.04 0.00 0.04 0.00 0.00 34.50 30.95 2cqi s PRO 34 CO 0.11 -0.56 0.15 0.00 0.04 0.00 0.00 177.00 176.74 2cqi h LYS 36 N 8.20 -0.08 -1.66 0.00 1.63 -0.09 -3.47 116.57 121.10 2cqi h LYS 36 Ca -0.36 0.01 0.05 0.00 -0.85 0.00 0.00 60.65 59.49 2cqi h LYS 36 Cb 1.18 0.02 -0.23 0.00 -0.60 0.00 0.00 32.23 32.60 2cqi h LYS 36 CO 0.57 0.25 0.44 0.45 -3.45 0.00 0.00 179.45 177.72 2cqi s SER 37 N -5.45 -0.46 -0.06 4.20 0.15 -1.20 -5.03 113.70 105.85 2cqi s SER 37 Ca -0.15 0.66 0.02 0.00 0.70 0.00 0.00 55.95 57.19 2cqi s SER 37 Cb 0.03 0.59 0.01 0.00 -1.71 0.00 0.00 66.02 64.94 2cqi s SER 37 CO 0.65 -0.31 -0.12 0.00 1.20 0.00 0.00 173.24 174.65 2cqi s LYS 39 N 0.62 3.00 -0.28 0.00 2.36 -0.69 -4.95 119.74 119.79 2cqi s LYS 39 Ca -0.14 -0.85 -0.08 0.00 -2.55 0.00 0.00 55.97 52.35 2cqi s LYS 39 Cb -0.15 -2.32 -0.01 0.00 -1.05 0.00 0.00 37.83 34.29 2cqi s LYS 39 CO 0.04 0.10 0.11 1.41 1.55 0.00 0.00 175.35 178.55 2cqi s MET 40 N 0.54 3.42 -0.23 4.03 -2.45 -1.26 0.13 119.30 123.48 2cqi s MET 40 Ca -0.14 -0.65 -0.01 0.00 -1.25 0.00 0.00 55.69 53.64 2cqi s MET 40 Cb -0.17 -3.44 0.02 0.00 1.25 0.00 0.00 34.83 32.49 2cqi s MET 40 CO 0.05 -0.33 -0.09 0.42 1.05 0.00 0.00 175.02 176.11 2cqi s ILE 41 N 1.60 2.77 0.00 10.11 1.01 0.73 -4.93 121.20 132.48 2cqi s ILE 41 Ca 0.05 -0.94 0.00 0.00 0.00 0.00 0.00 60.65 59.76 2cqi s ILE 41 Cb -0.16 -2.34 0.00 0.00 0.01 0.00 0.00 42.46 39.97 2cqi s ILE 41 CO 0.05 0.30 0.00 0.35 0.00 0.00 0.00 174.94 175.64 2cqi n THR 42 N 4.67 0.00 0.06 2.92 -2.24 -1.26 -2.06 114.28 116.37 2cqi n THR 42 Ca -0.18 -0.44 0.03 0.00 -2.27 0.00 0.00 64.05 61.19 2cqi n THR 42 Cb 0.48 0.94 0.39 0.00 -2.10 0.00 0.00 70.33 70.05 2cqi n THR 42 CO 0.00 0.00 0.00 1.05 -0.57 0.00 0.00 175.07 175.55 2cqi h GLU 43 N 0.00 0.40 -5.58 -0.78 4.11 -1.97 -3.40 114.58 107.37 2cqi h GLU 43 Ca 0.00 -0.06 -0.29 0.00 0.07 0.00 0.00 59.36 59.08 2cqi h GLU 43 Cb 0.00 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.17 2cqi h GLU 43 CO 0.00 0.39 0.93 -1.01 0.07 0.00 0.00 179.01 179.39 2cqi s HIS 44 N -5.07 1.25 -0.35 2.06 3.76 -1.26 -4.82 115.29 110.85 2cqi s HIS 44 Ca -0.07 1.53 -0.32 0.00 -0.15 0.00 0.00 55.06 56.04 2cqi s HIS 44 Cb 0.16 -3.64 -0.14 0.00 1.11 0.00 0.00 32.58 30.07 2cqi s HIS 44 CO 0.74 -2.07 1.28 2.41 -0.85 0.00 0.00 174.74 176.24 2cqi n THR 45 N 8.17 0.00 -3.58 1.30 -1.04 -1.26 -4.88 114.28 112.98 2cqi n THR 45 Ca 0.39 0.00 -0.10 0.00 -2.04 0.00 0.00 64.05 62.30 2cqi n THR 45 Cb 0.50 -0.35 -0.05 0.00 -1.82 0.00 0.00 70.33 68.60 2cqi n THR 45 CO 0.00 0.00 0.00 -0.94 -0.64 0.00 0.00 175.07 173.49 2cqi s SER 46 N 2.95 -0.34 0.33 8.00 1.04 -1.26 -5.03 113.70 119.40 2cqi s SER 46 Ca 0.78 0.37 0.13 0.00 0.48 0.00 0.00 55.95 57.71 2cqi s SER 46 Cb -1.06 0.28 1.03 0.00 0.10 0.00 0.00 66.02 66.37 2cqi s SER 46 CO 0.53 -0.31 1.68 0.78 0.98 0.00 0.00 173.24 176.91 2cqi h ASN 47 N 2.52 0.57 -4.70 7.02 2.35 -2.00 -3.40 115.58 117.93 2cqi h ASN 47 Ca -0.17 0.17 -0.18 0.00 -0.55 0.00 0.00 56.30 55.57 2cqi h ASN 47 Cb 1.16 0.10 -0.22 0.00 0.05 0.00 0.00 38.32 39.41 2cqi h ASN 47 CO 0.30 -0.06 -0.67 1.51 -1.65 0.00 0.00 177.43 176.86 2cqi s ASP 48 N -5.00 0.15 1.14 5.81 1.47 -1.26 -5.08 116.67 113.91 2cqi s ASP 48 Ca -0.10 -0.34 -0.17 0.00 1.18 0.00 0.00 52.55 53.12 2cqi s ASP 48 Cb 0.29 0.10 0.26 0.00 -0.34 0.00 0.00 42.92 43.23 2cqi s ASP 48 CO 0.79 -0.24 1.11 -2.16 0.68 0.00 0.00 175.17 175.34 2cqi s PRO 49 N -1.11 -0.75 0.02 2.11 0.04 -1.26 -4.67 135.00 129.37 2cqi s PRO 49 Ca -0.12 0.10 -0.20 0.00 0.04 0.00 0.00 61.00 60.82 2cqi s PRO 49 Cb -0.07 -1.64 0.04 0.00 0.04 0.00 0.00 34.50 32.87 2cqi s PRO 49 CO -0.00 -3.43 0.44 1.52 0.04 0.00 0.00 177.00 175.57 2cqi s TYR 50 N -3.00 -0.33 0.05 0.56 -0.85 -0.88 -3.27 117.35 109.64 2cqi s TYR 50 Ca 0.69 0.40 0.01 0.00 -0.52 0.00 0.00 57.07 57.65 2cqi s TYR 50 Cb -0.12 0.24 -0.03 0.00 0.38 0.00 0.00 41.96 42.42 2cqi s TYR 50 CO 0.57 -0.55 -0.05 0.00 -1.52 0.00 0.00 175.55 174.00 2cqi s PHE 52 N -2.59 3.27 -0.20 0.00 0.08 0.12 -0.01 117.98 118.66 2cqi s PHE 52 Ca -0.02 0.23 0.01 0.00 0.12 0.00 0.00 56.93 57.27 2cqi s PHE 52 Cb -0.02 -1.87 0.04 0.00 -0.57 0.00 0.00 43.02 40.60 2cqi s PHE 52 CO -0.04 0.47 -0.11 0.08 -0.10 0.00 0.00 175.22 175.51 2cqi s VAL 53 N -0.70 1.71 -0.17 -0.44 1.01 -0.19 -1.71 120.40 119.90 2cqi s VAL 53 Ca 0.12 -1.02 -0.06 0.00 0.00 0.00 0.00 61.98 61.02 2cqi s VAL 53 Cb -0.12 -1.75 -0.03 0.00 0.00 0.00 0.00 36.38 34.48 2cqi s VAL 53 CO 0.02 0.21 0.02 -0.70 0.00 0.00 0.00 175.10 174.66 2cqi s GLU 54 N 1.37 3.85 0.32 2.72 2.12 -0.85 -1.06 118.70 127.17 2cqi s GLU 54 Ca -0.01 -0.42 0.07 0.00 0.36 0.00 0.00 54.97 54.98 2cqi s GLU 54 Cb -0.16 -3.10 -0.03 0.00 0.26 0.00 0.00 34.13 31.11 2cqi s GLU 54 CO -0.09 0.25 0.28 -0.06 -0.54 0.00 0.00 175.26 175.10 2cqi s PHE 55 N 0.40 2.96 0.07 5.30 0.40 0.02 0.63 117.98 127.75 2cqi s PHE 55 Ca 0.00 -0.26 -0.18 0.00 -0.60 0.00 0.00 56.93 55.90 2cqi s PHE 55 Cb -0.13 -1.71 -0.10 0.00 0.51 0.00 0.00 43.02 41.58 2cqi s PHE 55 CO 0.01 0.25 1.42 1.88 0.70 0.00 0.00 175.22 179.48 2cqi h TYR 56 N 1.29 0.59 -2.23 0.36 -1.99 -1.86 -3.43 116.97 109.69 2cqi h TYR 56 Ca -0.46 -0.16 -0.56 0.00 2.00 0.00 0.00 58.73 59.56 2cqi h TYR 56 Cb 1.25 -0.13 -0.13 0.00 2.00 0.00 0.00 36.73 39.71 2cqi h TYR 56 CO 0.53 0.80 -0.62 -1.21 -0.00 0.00 0.00 178.16 177.66 2cqi s GLU 57 N -4.50 1.78 0.22 4.88 2.02 -1.26 -5.05 118.70 116.79 2cqi s GLU 57 Ca -0.13 -1.98 0.06 0.00 0.02 0.00 0.00 54.97 52.94 2cqi s GLU 57 Cb 0.07 -1.31 0.17 0.00 0.10 0.00 0.00 34.13 33.16 2cqi s GLU 57 CO 0.78 -0.07 1.50 1.25 0.02 0.00 0.00 175.26 178.74 2cqi h HIS 58 N 1.99 0.18 -1.00 1.61 -0.00 -1.89 -2.94 115.15 113.09 2cqi h HIS 58 Ca -0.42 -0.08 0.02 0.00 -0.00 0.00 0.00 60.37 59.89 2cqi h HIS 58 Cb 1.24 -0.03 -0.05 0.00 -0.00 0.00 0.00 27.41 28.57 2cqi h HIS 58 CO 0.67 0.80 0.66 0.07 -0.00 0.00 0.00 177.93 180.13 2cqi h ARG 59 N 0.09 1.28 -0.08 5.26 0.11 -1.96 -0.32 114.38 118.75 2cqi h ARG 59 Ca -0.02 -0.08 -0.07 0.00 0.10 0.00 0.00 59.98 59.91 2cqi h ARG 59 Cb 1.27 -0.29 0.00 0.00 1.11 0.00 0.00 29.97 32.06 2cqi h ARG 59 CO 0.10 0.85 -0.24 -0.44 0.10 0.00 0.00 179.97 180.34 2cqi h ASP 60 N 1.32 0.35 -0.65 0.08 3.32 -1.96 -1.99 116.42 116.89 2cqi h ASP 60 Ca 0.38 -0.60 0.05 0.00 0.02 0.00 0.00 57.03 56.87 2cqi h ASP 60 Cb -0.10 -0.10 -0.05 0.00 0.22 0.00 0.00 39.33 39.30 2cqi h ASP 60 CO -0.10 0.89 0.37 0.00 -1.72 0.00 0.00 179.24 178.68 2cqi h ALA 61 N 0.47 0.85 -0.43 3.45 0.00 -1.32 0.20 119.26 122.49 2cqi h ALA 61 Ca -0.01 0.01 -0.09 0.00 0.00 0.00 0.00 54.91 54.82 2cqi h ALA 61 Cb 0.86 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.49 2cqi h ALA 61 CO 0.05 0.06 -0.10 0.00 0.00 0.00 0.00 179.25 179.26 2cqi h ALA 62 N 1.32 0.59 -0.20 0.00 0.00 -1.10 0.31 119.26 120.18 2cqi h ALA 62 Ca 0.28 -0.33 -0.02 0.00 0.00 0.00 0.00 54.91 54.85 2cqi h ALA 62 Cb 0.14 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 2cqi h ALA 62 CO -0.16 0.47 0.05 0.00 0.00 0.00 0.00 179.25 179.61 2cqi h ALA 63 N 0.86 0.26 -0.10 0.00 0.00 -0.86 -2.06 119.26 117.35 2cqi h ALA 63 Ca 0.11 -0.15 -0.16 0.00 0.00 0.00 0.00 54.91 54.71 2cqi h ALA 63 Cb 0.64 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 2cqi h ALA 63 CO 0.04 -0.10 -0.61 0.00 0.00 0.00 0.00 179.25 178.58 2cqi h ALA 64 N 0.86 0.76 0.09 0.00 0.00 -0.61 -2.05 119.26 118.32 2cqi h ALA 64 Ca 0.06 -0.54 -0.00 0.00 0.00 0.00 0.00 54.91 54.42 2cqi h ALA 64 Cb 0.26 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.97 2cqi h ALA 64 CO -0.00 0.72 -0.05 1.25 0.00 0.00 0.00 179.25 181.18 2cqi h LEU 65 N 0.26 -0.11 -0.45 0.00 5.85 -0.25 0.60 115.31 121.21 2cqi h LEU 65 Ca -0.01 -0.01 -0.11 0.00 0.84 0.00 0.00 57.88 58.59 2cqi h LEU 65 Cb 1.14 0.03 -0.01 0.00 0.37 0.00 0.00 40.66 42.18 2cqi h LEU 65 CO 0.10 -0.07 -0.17 0.00 -0.34 0.00 0.00 178.44 177.97 2cqi h ALA 66 N 0.77 0.63 -0.10 1.25 0.00 -1.41 1.64 119.26 122.05 2cqi h ALA 66 Ca -0.01 -0.36 -0.09 0.00 0.00 0.00 0.00 54.91 54.44 2cqi h ALA 66 Cb 0.11 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 2cqi h ALA 66 CO 0.02 0.57 -0.36 0.00 0.00 0.00 0.00 179.25 179.49 2cqi h ALA 67 N 0.86 1.22 0.00 0.00 0.00 -1.21 -2.93 119.26 117.20 2cqi h ALA 67 Ca 0.11 -0.37 0.00 0.00 0.00 0.00 0.00 54.91 54.65 2cqi h ALA 67 Cb 0.73 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.43 2cqi h ALA 67 CO 0.06 0.53 -1.35 -1.33 0.00 0.00 0.00 179.25 177.16 2cqi n MET 68 N -4.08 0.39 -1.55 0.00 2.81 0.21 -4.61 117.12 110.29 2cqi n MET 68 Ca -0.01 -0.06 -0.36 0.00 -1.81 0.00 0.00 57.70 55.46 2cqi n MET 68 Cb 0.43 -1.57 -0.04 0.00 -0.71 0.00 0.00 33.22 31.33 2cqi n MET 68 CO 0.00 0.00 0.00 -1.71 1.51 0.00 0.00 175.97 175.77 2cqi n ASN 69 N -2.04 2.14 -1.11 7.83 2.85 0.56 -1.27 115.26 124.22 2cqi n ASN 69 Ca 0.00 -0.48 -0.07 0.00 -0.11 0.00 0.00 54.58 53.92 2cqi n ASN 69 Cb 0.47 -1.54 0.01 0.00 1.24 0.00 0.00 39.78 39.97 2cqi n ASN 69 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 2cqi n GLY 70 N 6.06 0.26 3.88 8.20 0.00 0.13 -4.82 105.19 118.91 2cqi n GLY 70 Ca 0.40 -0.50 -0.30 0.00 0.00 0.00 0.00 46.02 45.62 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 -4.84 3.68 -0.34 1.61 3.52 -0.40 -4.66 118.95 117.52 2cqi s ARG 71 Ca 0.09 0.50 -0.22 0.00 -0.13 0.00 0.00 55.73 55.97 2cqi s ARG 71 Cb -0.04 -2.28 0.00 0.00 -1.56 0.00 0.00 34.95 31.07 2cqi s ARG 71 CO 0.11 -0.24 0.70 0.15 -0.81 0.00 0.00 175.30 175.20 2cqi s LYS 72 N -4.49 3.78 -0.11 5.12 -0.14 -1.26 -0.06 119.74 122.59 2cqi s LYS 72 Ca 0.52 0.25 -0.01 0.00 -1.36 0.00 0.00 55.97 55.37 2cqi s LYS 72 Cb -0.10 -3.78 0.03 0.00 -1.68 0.00 0.00 37.83 32.30 2cqi s LYS 72 CO 0.41 -0.73 -0.02 0.42 -0.76 0.00 0.00 175.35 174.67 2cqi s ILE 73 N 2.83 0.66 -1.52 2.17 1.01 -0.21 -4.79 121.20 121.36 2cqi s ILE 73 Ca 0.28 -0.17 -0.02 0.00 0.00 0.00 0.00 60.65 60.74 2cqi s ILE 73 Cb -0.14 -0.83 0.00 0.00 0.01 0.00 0.00 42.46 41.51 2cqi s ILE 73 CO 0.14 0.21 0.21 0.18 0.00 0.00 0.00 174.94 175.69 2cqi n LEU 74 N 5.05 -2.13 0.00 2.97 4.77 -1.26 -1.20 117.00 125.20 2cqi n LEU 74 Ca -0.09 -0.11 0.00 0.00 -0.03 0.00 0.00 56.01 55.78 2cqi n LEU 74 Cb 0.49 -2.69 0.00 0.00 -2.33 0.00 0.00 43.42 38.89 2cqi n LEU 74 CO 0.13 -0.04 0.00 0.61 -1.33 0.00 0.00 177.39 176.76 2cqi n GLY 75 N -1.18 1.23 3.20 -0.72 0.00 -1.26 -5.00 105.19 101.46 2cqi n GLY 75 Ca -0.18 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.52 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 -0.02 3.07 -0.13 1.61 2.20 -0.34 -5.09 119.74 121.04 2cqi s LYS 76 Ca 0.00 -0.83 -0.29 0.00 -0.36 0.00 0.00 55.97 54.49 2cqi s LYS 76 Cb 0.00 -2.49 -0.02 0.00 -1.51 0.00 0.00 37.83 33.81 2cqi s LYS 76 CO 0.00 -0.00 1.34 -2.00 -0.36 0.00 0.00 175.35 174.33 2cqi s GLU 77 N 0.81 4.23 -0.09 4.03 2.12 -1.26 -1.04 118.70 127.49 2cqi s GLU 77 Ca -0.07 1.77 -0.13 0.00 0.36 0.00 0.00 54.97 56.91 2cqi s GLU 77 Cb -0.15 -3.79 -0.05 0.00 0.26 0.00 0.00 34.13 30.39 2cqi s GLU 77 CO -0.01 -0.72 0.30 0.14 -0.54 0.00 0.00 175.26 174.42 2cqi s VAL 78 N 3.52 5.26 -0.24 3.70 -7.23 0.92 -4.76 120.40 121.56 2cqi s VAL 78 Ca 0.59 0.57 -0.12 0.00 -1.81 0.00 0.00 61.98 61.21 2cqi s VAL 78 Cb -0.24 -3.61 -0.05 0.00 0.56 0.00 0.00 36.38 33.04 2cqi s VAL 78 CO 0.18 0.51 0.23 -1.59 -0.31 0.00 0.00 175.10 174.12 2cqi s LYS 79 N -0.43 4.06 -0.12 4.82 -2.85 0.58 0.20 119.74 126.00 2cqi s LYS 79 Ca 0.19 -0.17 0.02 0.00 -1.00 0.00 0.00 55.97 55.02 2cqi s LYS 79 Cb -0.14 -3.58 -0.00 0.00 -2.06 0.00 0.00 37.83 32.05 2cqi s LYS 79 CO 0.07 -0.04 -0.20 0.08 0.10 0.00 0.00 175.35 175.36 2cqi s VAL 80 N 1.35 2.34 0.12 1.79 1.01 -1.26 -0.38 120.40 125.38 2cqi s VAL 80 Ca 0.10 -0.91 -0.01 0.00 0.00 0.00 0.00 61.98 61.16 2cqi s VAL 80 Cb -0.14 -1.93 -0.04 0.00 0.00 0.00 0.00 36.38 34.26 2cqi s VAL 80 CO 0.07 0.54 0.05 0.21 0.00 0.00 0.00 175.10 175.97 2cqi s ASN 81 N 0.50 0.33 -0.04 3.32 3.84 -0.84 -4.55 114.94 117.50 2cqi s ASN 81 Ca -0.13 -1.18 -0.30 0.00 0.21 0.00 0.00 52.86 51.46 2cqi s ASN 81 Cb -0.17 0.29 -0.06 0.00 -0.55 0.00 0.00 41.25 40.76 2cqi s ASN 81 CO 0.05 -0.71 1.72 0.26 -2.79 0.00 0.00 177.10 175.62 2cqi s TRP 82 N -4.03 1.84 -0.02 0.43 0.52 -1.26 -0.27 118.94 116.15 2cqi s TRP 82 Ca 0.22 0.08 -0.21 0.00 0.02 0.00 0.00 56.10 56.21 2cqi s TRP 82 Cb 0.07 -3.98 -0.24 0.00 -1.15 0.00 0.00 33.47 28.18 2cqi s TRP 82 CO 0.00 -4.15 1.07 0.00 0.02 0.00 0.00 176.95 173.89 2cqi h ALA 83 N 9.84 0.06 -1.71 0.98 0.00 -1.46 -3.43 119.26 123.55 2cqi h ALA 83 Ca -0.41 -0.54 -0.56 0.00 0.00 0.00 0.00 54.91 53.40 2cqi h ALA 83 Cb 1.19 0.03 -0.07 0.00 0.00 0.00 0.00 17.79 18.94 2cqi h ALA 83 CO 0.95 0.26 0.94 0.99 0.00 0.00 0.00 179.25 182.40 2cqi s THR 84 N -3.16 4.16 -0.02 0.00 2.01 -1.24 -5.00 115.64 112.39 2cqi s THR 84 Ca -0.14 1.17 -0.05 0.00 0.31 0.00 0.00 61.69 62.97 2cqi s THR 84 Cb 0.02 -4.61 -0.04 0.00 0.01 0.00 0.00 72.50 67.89 2cqi s THR 84 CO 0.79 -1.05 0.21 0.42 -0.69 0.00 0.00 174.62 174.31 2cqi s THR 85 N 4.58 5.39 -0.92 -0.82 -4.23 -1.26 -4.86 115.64 113.52 2cqi s THR 85 Ca 0.48 0.04 0.16 0.00 -1.18 0.00 0.00 61.69 61.19 2cqi s THR 85 Cb -0.07 -3.53 0.14 0.00 1.34 0.00 0.00 72.50 70.38 2cqi s THR 85 CO 0.31 0.39 1.50 -0.81 -0.54 0.00 0.00 174.62 175.47 2cqi n PRO 86 N 1.19 0.03 -1.86 3.99 -0.04 -1.26 -4.70 135.00 132.35 2cqi n PRO 86 Ca -0.13 0.28 -0.41 0.00 -0.04 0.00 0.00 63.50 63.21 2cqi n PRO 86 Cb 0.53 -1.56 -0.03 0.00 -0.04 0.00 0.00 33.50 32.40 2cqi n PRO 86 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 2cqi s SER 87 N -3.20 5.48 0.51 3.54 0.01 -1.26 -4.97 113.70 113.81 2cqi s SER 87 Ca 0.06 1.22 0.06 0.00 1.31 0.00 0.00 55.95 58.60 2cqi s SER 87 Cb 0.09 -2.52 0.04 0.00 0.21 0.00 0.00 66.02 63.85 2cqi s SER 87 CO 0.28 -2.05 0.70 -0.94 0.41 0.00 0.00 173.24 171.64 2cqi s SER 88 N 7.77 5.34 0.96 2.44 1.04 -1.26 -5.08 113.70 124.90 2cqi s SER 88 Ca 0.84 -0.42 -0.11 0.00 0.48 0.00 0.00 55.95 56.74 2cqi s SER 88 Cb -0.22 -0.43 0.14 0.00 0.10 0.00 0.00 66.02 65.61 2cqi s SER 88 CO 0.30 -1.07 0.94 0.00 0.98 0.00 0.00 173.24 174.39 2cqi n GLN 89 N -2.13 -0.70 -4.16 4.02 10.64 -1.26 -5.04 117.38 118.75 2cqi n GLN 89 Ca 0.10 -0.15 -0.15 0.00 -1.83 0.00 0.00 57.00 54.98 2cqi n GLN 89 Cb 0.60 -2.22 -0.11 0.00 -0.86 0.00 0.00 30.24 27.65 2cqi n GLN 89 CO 0.00 0.00 0.00 -1.59 -1.83 0.00 0.00 177.06 173.64 2cqi s LYS 90 N -4.36 0.79 0.51 2.61 0.00 -1.26 -5.16 119.74 112.88 2cqi s LYS 90 Ca 0.65 -1.06 -0.08 0.00 0.00 0.00 0.00 55.97 55.47 2cqi s LYS 90 Cb -0.23 -0.53 -0.04 0.00 0.00 0.00 0.00 37.83 37.03 2cqi s LYS 90 CO 0.61 0.09 0.85 -1.12 0.00 0.00 0.00 175.35 175.78 2cqi s SER 91 N -2.21 6.30 0.00 0.03 0.01 -1.26 -5.10 113.70 111.48 2cqi s SER 91 Ca 0.02 1.10 -0.00 0.00 1.31 0.00 0.00 55.95 58.38 2cqi s SER 91 Cb -0.05 -2.32 -0.00 0.00 0.21 0.00 0.00 66.02 63.86 2cqi s SER 91 CO 0.00 -0.62 0.00 -0.83 0.41 0.00 0.00 173.24 172.20 2cqi s GLY 92 N -3.95 0.05 -0.66 3.44 0.00 -1.26 -5.10 107.32 99.83 2cqi s GLY 92 Ca 0.50 -0.11 -0.26 0.00 0.00 0.00 0.00 44.72 44.85 2cqi s GLY 92 CO 0.45 -0.12 1.89 2.56 0.00 0.00 0.00 173.10 177.87 2cqi s PRO 93 N -0.31 2.60 -1.13 2.90 0.04 -1.26 -4.91 135.00 132.93 2cqi s PRO 93 Ca -0.03 0.45 -0.09 0.00 0.04 0.00 0.00 61.00 61.37 2cqi s PRO 93 Cb -0.02 -4.51 0.27 0.00 0.04 0.00 0.00 34.50 30.27 2cqi s PRO 93 CO -0.00 -2.86 1.22 0.43 0.04 0.00 0.00 177.00 175.82 2cqi n SER 94 N 13.03 5.60 -4.73 6.66 7.64 -1.26 -5.03 113.62 135.53 2cqi n SER 94 Ca 0.24 -3.08 -0.41 0.00 1.01 0.00 0.00 58.87 56.63 2cqi n SER 94 Cb 0.51 -1.39 -0.03 0.00 -1.01 0.00 0.00 64.21 62.29 2cqi n SER 94 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 2cqi s SER 95 N 1.09 6.98 0.00 6.43 0.01 -1.26 -5.36 113.70 121.60 2cqi s SER 95 Ca 0.33 2.28 0.00 0.00 1.31 0.00 0.00 55.95 59.87 2cqi s SER 95 Cb -0.07 -2.60 0.00 0.00 0.21 0.00 0.00 66.02 63.56 2cqi s SER 95 CO -0.05 -0.47 0.00 0.61 0.41 0.00 0.00 173.24 173.74