#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 -5.45 -4.04 1.61 2.88 -1.26 -5.00 113.62 102.36 2cqi n SER -5 Ca 0.00 -0.61 -0.15 0.00 -1.33 0.00 0.00 58.87 56.78 2cqi n SER -5 Cb 0.00 -4.74 -0.13 0.00 -0.75 0.00 0.00 64.21 58.60 2cqi n SER -5 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 2cqi s SER -4 N -3.45 0.90 -0.59 -3.46 1.04 -1.26 -5.11 113.70 101.76 2cqi s SER -4 Ca 0.53 -0.41 -0.03 0.00 0.48 0.00 0.00 55.95 56.53 2cqi s SER -4 Cb -0.24 -0.01 0.15 0.00 0.10 0.00 0.00 66.02 66.02 2cqi s SER -4 CO 0.76 -0.10 0.41 -0.83 0.98 0.00 0.00 173.24 174.46 2cqi s GLY -3 N -1.11 2.43 0.22 7.32 0.00 -1.26 -4.94 107.32 109.98 2cqi s GLY -3 Ca -0.05 -3.16 -0.07 0.00 0.00 0.00 0.00 44.72 41.44 2cqi s GLY -3 CO 0.00 1.09 1.76 0.23 0.00 0.00 0.00 173.10 176.18 2cqi h SER -2 N 7.18 0.33 -4.38 1.64 0.87 -1.99 -3.43 113.55 113.77 2cqi h SER -2 Ca -0.03 0.08 -0.28 0.00 -1.23 0.00 0.00 61.79 60.32 2cqi h SER -2 Cb 0.97 0.03 -0.15 0.00 -0.44 0.00 0.00 62.40 62.81 2cqi h SER -2 CO 0.71 0.18 -0.68 -0.44 -0.53 0.00 0.00 176.83 176.07 2cqi s SER -1 N -5.43 1.36 0.00 6.23 0.01 -1.26 -4.89 113.70 109.72 2cqi s SER -1 Ca -0.13 -1.09 0.00 0.00 1.31 0.00 0.00 55.95 56.05 2cqi s SER -1 Cb 0.18 0.08 0.00 0.00 0.21 0.00 0.00 66.02 66.49 2cqi s SER -1 CO 0.76 -0.48 0.00 0.61 0.41 0.00 0.00 173.24 174.54 2cqi n GLY 0 N -0.18 0.24 3.98 3.44 0.00 -1.26 -5.12 105.19 106.29 2cqi n GLY 0 Ca -0.09 -0.22 -0.20 0.00 0.00 0.00 0.00 46.02 45.50 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 0.00 2.88 -0.04 1.61 1.00 -1.26 -5.08 119.30 118.41 2cqi s MET 1 Ca 0.00 -0.82 -0.21 0.00 0.00 0.00 0.00 55.69 54.66 2cqi s MET 1 Cb 0.00 -2.63 -0.05 0.00 0.00 0.00 0.00 34.83 32.15 2cqi s MET 1 CO 0.00 -0.33 0.62 0.00 0.00 0.00 0.00 175.02 175.32 2cqi s MET 2 N -4.50 4.37 -0.79 2.03 0.00 -1.26 -4.91 119.30 114.24 2cqi s MET 2 Ca 0.51 0.76 -0.04 0.00 0.00 0.00 0.00 55.69 56.92 2cqi s MET 2 Cb -0.10 -3.39 0.20 0.00 0.00 0.00 0.00 34.83 31.54 2cqi s MET 2 CO 0.36 0.23 0.66 -1.21 0.00 0.00 0.00 175.02 175.06 2cqi s GLU 3 N 0.25 3.08 0.27 3.16 0.41 -1.26 -5.04 118.70 119.57 2cqi s GLU 3 Ca 0.33 -2.86 0.02 0.00 -0.41 0.00 0.00 54.97 52.05 2cqi s GLU 3 Cb -0.18 -3.96 -0.05 0.00 -1.78 0.00 0.00 34.13 28.16 2cqi s GLU 3 CO 0.17 -1.23 0.07 0.34 -0.49 0.00 0.00 175.26 174.12 2cqi s ASP 4 N 0.59 1.54 0.04 -0.19 2.15 -1.26 -5.02 116.67 114.52 2cqi s ASP 4 Ca 0.22 -1.36 -0.32 0.00 0.43 0.00 0.00 52.55 51.53 2cqi s ASP 4 Cb -0.13 0.09 -0.18 0.00 -0.30 0.00 0.00 42.92 42.40 2cqi s ASP 4 CO -0.08 -0.67 1.41 -0.78 -0.17 0.00 0.00 175.17 174.88 2cqi h ASP 5 N 2.34 -0.97 0.00 -0.34 3.58 -2.05 -3.46 116.42 115.52 2cqi h ASP 5 Ca -0.39 0.03 0.00 0.00 0.42 0.00 0.00 57.03 57.10 2cqi h ASP 5 Cb 1.24 0.25 0.00 0.00 1.72 0.00 0.00 39.33 42.54 2cqi h ASP 5 CO 0.63 -0.66 0.00 0.61 -2.88 0.00 0.00 179.24 176.94 2cqi n GLY 6 N -1.37 -0.58 3.07 -0.78 0.00 -1.26 -5.14 105.19 99.12 2cqi n GLY 6 Ca -0.14 0.08 -0.12 0.00 0.00 0.00 0.00 46.02 45.84 2cqi n GLY 6 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2cqi s GLN 7 N -2.00 0.25 0.26 1.61 -0.21 -1.26 -5.15 119.66 113.17 2cqi s GLN 7 Ca 0.00 0.14 -0.29 0.00 0.02 0.00 0.00 55.36 55.22 2cqi s GLN 7 Cb 0.00 0.12 -0.09 0.00 1.00 0.00 0.00 33.01 34.03 2cqi s GLN 7 CO 0.00 -0.04 1.26 -1.25 -2.12 0.00 0.00 175.29 173.14 2cqi s PRO 8 N -0.16 4.44 -0.00 2.91 0.04 -1.26 -4.93 135.00 136.03 2cqi s PRO 8 Ca -0.03 2.05 0.00 0.00 0.04 0.00 0.00 61.00 63.07 2cqi s PRO 8 Cb -0.02 -3.15 0.00 0.00 0.04 0.00 0.00 34.50 31.37 2cqi s PRO 8 CO 0.00 -0.12 0.79 0.54 0.04 0.00 0.00 177.00 178.25 2cqi n ARG 9 N 1.66 1.68 -5.06 4.56 1.74 -1.26 -4.60 116.66 115.38 2cqi n ARG 9 Ca 0.02 -1.08 -0.32 0.00 -0.77 0.00 0.00 57.85 55.70 2cqi n ARG 9 Cb 0.43 -0.79 -0.15 0.00 -1.02 0.00 0.00 32.46 30.93 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 -0.59 2.55 -0.05 0.55 2.01 -1.26 -0.71 115.64 118.15 2cqi s THR 10 Ca 0.00 -0.88 0.04 0.00 0.31 0.00 0.00 61.69 61.16 2cqi s THR 10 Cb 0.00 -1.98 -0.00 0.00 0.01 0.00 0.00 72.50 70.53 2cqi s THR 10 CO 0.00 0.57 -0.17 -0.76 -0.69 0.00 0.00 174.62 173.56 2cqi s LEU 11 N -0.24 1.91 -0.17 4.42 1.43 -0.49 -1.85 118.68 123.70 2cqi s LEU 11 Ca -0.00 -0.36 -0.20 0.00 -1.03 0.00 0.00 54.13 52.54 2cqi s LEU 11 Cb -0.13 -0.99 -0.03 0.00 0.03 0.00 0.00 46.19 45.06 2cqi s LEU 11 CO 0.03 0.15 0.57 -0.47 0.23 0.00 0.00 176.35 176.86 2cqi s TYR 12 N 0.08 3.42 -0.23 0.29 6.14 0.88 -1.57 117.35 126.37 2cqi s TYR 12 Ca -0.05 0.90 -0.04 0.00 0.64 0.00 0.00 57.07 58.53 2cqi s TYR 12 Cb -0.12 -2.70 0.00 0.00 0.42 0.00 0.00 41.96 39.56 2cqi s TYR 12 CO 0.03 -0.05 -0.04 0.08 0.64 0.00 0.00 175.55 176.21 2cqi s VAL 13 N 1.43 3.29 0.38 3.14 1.01 0.45 -1.40 120.40 128.69 2cqi s VAL 13 Ca 0.27 -0.64 0.05 0.00 0.00 0.00 0.00 61.98 61.67 2cqi s VAL 13 Cb -0.16 -2.55 -0.07 0.00 0.00 0.00 0.00 36.38 33.61 2cqi s VAL 13 CO 0.11 0.35 0.03 -0.83 0.00 0.00 0.00 175.10 174.76 2cqi s GLY 14 N 1.44 2.36 -0.85 4.51 0.00 0.60 -0.67 107.32 114.72 2cqi s GLY 14 Ca 0.04 -2.06 -0.01 0.00 0.00 0.00 0.00 44.72 42.70 2cqi s GLY 14 CO -0.03 -1.98 0.72 -2.01 0.00 0.00 0.00 173.10 169.80 2cqi n ASN 15 N -0.88 -2.67 -4.70 1.64 5.15 -1.18 -0.82 115.26 111.79 2cqi n ASN 15 Ca -0.05 -0.46 -0.35 0.00 -0.60 0.00 0.00 54.58 53.12 2cqi n ASN 15 Cb 0.67 -3.89 -0.08 0.00 -0.53 0.00 0.00 39.78 35.94 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 -5.10 4.09 0.81 1.20 1.43 -1.17 -4.08 118.68 115.85 2cqi s LEU 16 Ca 0.06 0.19 -0.13 0.00 -1.03 0.00 0.00 54.13 53.22 2cqi s LEU 16 Cb -0.01 -2.05 0.07 0.00 0.03 0.00 0.00 46.19 44.24 2cqi s LEU 16 CO 0.53 0.18 1.13 -0.24 0.23 0.00 0.00 176.35 178.19 2cqi n SER 17 N 3.48 0.76 0.00 2.29 2.88 -1.26 -3.96 113.62 117.81 2cqi n SER 17 Ca -0.16 0.58 0.03 0.00 -1.33 0.00 0.00 58.87 57.98 2cqi n SER 17 Cb 0.52 -1.48 0.13 0.00 -0.75 0.00 0.00 64.21 62.63 2cqi n SER 17 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 2cqi n ARG 18 N -3.06 0.03 0.06 -1.46 1.74 -1.26 -0.95 116.66 111.75 2cqi n ARG 18 Ca 0.13 0.35 0.10 0.00 -0.77 0.00 0.00 57.85 57.66 2cqi n ARG 18 Cb 0.50 -1.50 -0.07 0.00 -1.02 0.00 0.00 32.46 30.38 2cqi n ARG 18 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 2cqi n ASP 19 N -1.43 0.54 -4.76 0.55 9.92 -1.26 -4.93 116.55 115.19 2cqi n ASP 19 Ca 0.02 0.21 -0.41 0.00 -0.53 0.00 0.00 54.79 54.08 2cqi n ASP 19 Cb 0.06 0.97 -0.02 0.00 -0.64 0.00 0.00 41.12 41.49 2cqi n ASP 19 CO 0.00 0.00 0.00 -0.69 0.13 0.00 0.00 177.20 176.64 2cqi s VAL 20 N -3.36 2.56 0.31 2.53 1.01 -0.12 -5.03 120.40 118.30 2cqi s VAL 20 Ca -0.03 0.50 0.05 0.00 0.00 0.00 0.00 61.98 62.49 2cqi s VAL 20 Cb 0.11 -3.32 -0.06 0.00 0.00 0.00 0.00 36.38 33.11 2cqi s VAL 20 CO 0.83 0.10 0.02 0.42 0.00 0.00 0.00 175.10 176.47 2cqi s THR 21 N -0.46 1.36 0.16 3.92 -4.23 -1.26 -4.93 115.64 110.20 2cqi s THR 21 Ca 0.56 -2.03 -0.15 0.00 -1.18 0.00 0.00 61.69 58.89 2cqi s THR 21 Cb -0.42 -2.70 0.04 0.00 1.34 0.00 0.00 72.50 70.76 2cqi s THR 21 CO 0.49 -0.10 1.80 -0.08 -0.54 0.00 0.00 174.62 176.19 2cqi h GLU 22 N 2.15 0.65 -0.60 3.99 4.22 -1.96 -1.98 114.58 121.05 2cqi h GLU 22 Ca -0.41 -0.06 -0.06 0.00 0.08 0.00 0.00 59.36 58.92 2cqi h GLU 22 Cb 1.24 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 30.33 2cqi h GLU 22 CO 0.70 0.47 0.15 0.28 -2.18 0.00 0.00 179.01 178.42 2cqi h VAL 23 N 0.65 1.25 -0.04 0.32 2.07 -1.97 -2.31 116.25 116.21 2cqi h VAL 23 Ca 0.17 -0.91 0.02 0.00 0.82 0.00 0.00 66.70 66.80 2cqi h VAL 23 Cb -0.02 0.69 -0.02 0.00 -1.52 0.00 0.00 31.29 30.42 2cqi h VAL 23 CO -0.03 0.34 -0.07 0.25 0.02 0.00 0.00 177.57 178.07 2cqi h LEU 24 N 0.88 -0.22 -0.42 2.57 6.46 -1.90 -0.70 115.31 121.99 2cqi h LEU 24 Ca 0.19 0.04 0.03 0.00 -0.12 0.00 0.00 57.88 58.02 2cqi h LEU 24 Cb 0.35 0.10 -0.03 0.00 -0.73 0.00 0.00 40.66 40.35 2cqi h LEU 24 CO 0.00 -0.10 0.22 0.40 -0.62 0.00 0.00 178.44 178.34 2cqi h ILE 25 N -0.11 0.98 -0.17 4.05 1.08 -1.28 -1.45 117.51 120.61 2cqi h ILE 25 Ca 0.04 -0.15 -0.00 0.00 -0.39 0.00 0.00 64.86 64.36 2cqi h ILE 25 Cb 0.17 0.51 -0.01 0.00 -3.07 0.00 0.00 36.82 34.42 2cqi h ILE 25 CO -0.11 0.08 0.09 -0.07 -0.69 0.00 0.00 178.15 177.45 2cqi h LEU 26 N 0.44 0.20 -0.10 1.44 3.38 -1.09 0.06 115.31 119.63 2cqi h LEU 26 Ca 0.18 -0.01 -0.03 0.00 0.09 0.00 0.00 57.88 58.11 2cqi h LEU 26 Cb 0.08 -0.05 -0.00 0.00 0.09 0.00 0.00 40.66 40.77 2cqi h LEU 26 CO -0.12 0.17 -0.06 1.56 0.09 0.00 0.00 178.44 180.08 2cqi h GLN 27 N 0.23 0.22 -0.25 1.13 1.08 -0.11 0.43 115.11 117.84 2cqi h GLN 27 Ca 0.06 -0.10 -0.04 0.00 -1.45 0.00 0.00 58.65 57.12 2cqi h GLN 27 Cb 0.02 -0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.43 2cqi h GLN 27 CO -0.01 0.58 -0.01 -0.07 -0.95 0.00 0.00 178.83 178.37 2cqi h LEU 28 N -0.15 0.44 -0.75 1.46 3.38 -0.94 -2.68 115.31 116.07 2cqi h LEU 28 Ca 0.02 -0.32 -0.13 0.00 0.09 0.00 0.00 57.88 57.54 2cqi h LEU 28 Cb 0.52 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 41.14 2cqi h LEU 28 CO 0.02 0.66 -0.46 -0.26 0.09 0.00 0.00 178.44 178.48 2cqi h PHE 29 N 0.21 0.46 -0.25 1.13 -1.00 -1.04 -2.94 116.94 113.51 2cqi h PHE 29 Ca 0.07 -0.14 -0.02 0.00 2.81 0.00 0.00 57.97 60.69 2cqi h PHE 29 Cb 0.44 -0.10 -0.01 0.00 3.61 0.00 0.00 35.95 39.89 2cqi h PHE 29 CO 0.04 0.78 0.07 1.03 -1.61 0.00 0.00 178.31 178.62 2cqi h SER 30 N 0.31 0.32 -0.16 2.17 0.87 -0.02 -1.01 113.55 116.02 2cqi h SER 30 Ca 0.02 -0.03 -0.01 0.00 -1.23 0.00 0.00 61.79 60.54 2cqi h SER 30 Cb 0.94 -0.08 -0.01 0.00 -0.44 0.00 0.00 62.40 62.80 2cqi h SER 30 CO 0.08 0.32 0.08 1.56 -0.53 0.00 0.00 176.83 178.34 2cqi h GLN 31 N 0.35 0.27 0.06 2.24 4.20 -1.29 -3.01 115.11 117.94 2cqi h GLN 31 Ca 0.09 -0.03 -0.22 0.00 0.06 0.00 0.00 58.65 58.55 2cqi h GLN 31 Cb 0.12 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 27.83 2cqi h GLN 31 CO -0.01 0.23 -1.16 0.82 -0.67 0.00 0.00 178.83 178.04 2cqi h ILE 32 N 0.27 1.11 -2.91 2.54 2.04 -1.42 -3.50 117.51 115.65 2cqi h ILE 32 Ca 0.07 -2.33 0.08 0.00 1.00 0.00 0.00 64.86 63.68 2cqi h ILE 32 Cb 0.06 2.67 -0.06 0.00 -0.74 0.00 0.00 36.82 38.75 2cqi h ILE 32 CO -0.01 0.58 0.26 -0.83 0.00 0.00 0.00 178.15 178.15 2cqi s GLY 33 N -4.83 -0.15 0.06 5.37 0.00 -0.47 -4.98 107.32 102.32 2cqi s GLY 33 Ca -0.22 -0.19 -0.31 0.00 0.00 0.00 0.00 44.72 44.00 2cqi s GLY 33 CO 0.70 -0.06 1.40 2.56 0.00 0.00 0.00 173.10 177.71 2cqi s PRO 34 N -3.82 4.30 -0.31 2.90 0.04 -1.26 -3.67 135.00 133.18 2cqi s PRO 34 Ca 0.10 2.03 -0.12 0.00 0.04 0.00 0.00 61.00 63.06 2cqi s PRO 34 Cb -0.05 -3.42 -0.03 0.00 0.04 0.00 0.00 34.50 31.04 2cqi s PRO 34 CO 0.05 -0.51 0.21 0.00 0.04 0.00 0.00 177.00 176.79 2cqi h LYS 36 N 8.42 0.29 -1.60 0.00 1.63 0.16 -3.46 116.57 122.00 2cqi h LYS 36 Ca -0.33 -0.02 0.07 0.00 -0.85 0.00 0.00 60.65 59.52 2cqi h LYS 36 Cb 1.17 -0.06 -0.23 0.00 -0.60 0.00 0.00 32.23 32.50 2cqi h LYS 36 CO 0.60 0.19 0.51 0.45 -3.45 0.00 0.00 179.45 177.74 2cqi s SER 37 N -5.38 -0.40 -0.07 4.20 0.15 -1.19 -5.01 113.70 105.99 2cqi s SER 37 Ca -0.13 0.49 0.02 0.00 0.70 0.00 0.00 55.95 57.03 2cqi s SER 37 Cb 0.10 0.40 0.01 0.00 -1.71 0.00 0.00 66.02 64.82 2cqi s SER 37 CO 0.70 -0.34 -0.13 0.00 1.20 0.00 0.00 173.24 174.67 2cqi s LYS 39 N 0.61 2.11 -0.26 0.00 2.20 -0.58 -4.95 119.74 118.87 2cqi s LYS 39 Ca -0.14 -1.23 -0.16 0.00 -0.36 0.00 0.00 55.97 54.07 2cqi s LYS 39 Cb -0.16 -2.79 -0.03 0.00 -1.51 0.00 0.00 37.83 33.34 2cqi s LYS 39 CO 0.04 -0.56 0.44 1.41 -0.36 0.00 0.00 175.35 176.32 2cqi s MET 40 N 1.19 4.06 -0.24 4.03 -2.45 -1.26 -0.53 119.30 124.10 2cqi s MET 40 Ca -0.08 0.20 -0.03 0.00 -1.25 0.00 0.00 55.69 54.53 2cqi s MET 40 Cb -0.19 -3.64 0.01 0.00 1.25 0.00 0.00 34.83 32.26 2cqi s MET 40 CO -0.06 -0.28 -0.04 0.42 1.05 0.00 0.00 175.02 176.11 2cqi s ILE 41 N 2.08 3.16 -0.20 10.11 1.01 0.98 -4.97 121.20 133.36 2cqi s ILE 41 Ca 0.18 -0.76 0.12 0.00 0.00 0.00 0.00 60.65 60.19 2cqi s ILE 41 Cb -0.16 -2.53 0.40 0.00 0.01 0.00 0.00 42.46 40.19 2cqi s ILE 41 CO 0.09 0.29 1.22 0.35 0.00 0.00 0.00 174.94 176.90 2cqi n THR 42 N 4.74 2.17 -0.36 2.92 -2.24 -1.26 -2.10 114.28 118.15 2cqi n THR 42 Ca -0.17 -3.08 0.04 0.00 -2.27 0.00 0.00 64.05 58.57 2cqi n THR 42 Cb 0.49 -0.24 0.20 0.00 -2.10 0.00 0.00 70.33 68.68 2cqi n THR 42 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 2cqi h GLU 43 N 0.85 1.07 -6.90 -0.78 4.39 -1.95 -3.42 114.58 107.85 2cqi h GLU 43 Ca 0.01 -0.06 -0.51 0.00 0.34 0.00 0.00 59.36 59.14 2cqi h GLU 43 Cb 1.02 -0.24 0.04 0.00 -0.10 0.00 0.00 28.75 29.48 2cqi h GLU 43 CO 0.01 0.71 0.52 -1.01 -1.16 0.00 0.00 179.01 178.08 2cqi s HIS 44 N -6.00 3.18 -0.11 4.33 3.76 -1.26 -4.96 115.29 114.23 2cqi s HIS 44 Ca -0.12 1.56 -0.02 0.00 -0.15 0.00 0.00 55.06 56.33 2cqi s HIS 44 Cb 0.21 -3.41 -0.06 0.00 1.11 0.00 0.00 32.58 30.43 2cqi s HIS 44 CO 0.81 -1.22 -0.12 0.25 -0.85 0.00 0.00 174.74 173.62 2cqi n THR 45 N 0.43 0.60 0.05 1.30 -2.24 -1.26 -4.74 114.28 108.42 2cqi n THR 45 Ca 0.02 -0.19 -0.13 0.00 -2.27 0.00 0.00 64.05 61.48 2cqi n THR 45 Cb 0.45 -1.27 -0.08 0.00 -2.10 0.00 0.00 70.33 67.33 2cqi n THR 45 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 2cqi h SER 46 N -0.20 -0.09 -3.39 3.42 0.02 -1.99 -3.44 113.55 107.88 2cqi h SER 46 Ca -0.26 -0.24 -0.49 0.00 -0.84 0.00 0.00 61.79 59.96 2cqi h SER 46 Cb 1.30 0.02 0.02 0.00 0.14 0.00 0.00 62.40 63.89 2cqi h SER 46 CO -0.11 0.19 0.02 0.20 -1.14 0.00 0.00 176.83 175.99 2cqi s ASN 47 N -5.35 6.32 0.64 3.07 0.01 -1.26 -5.05 114.94 113.32 2cqi s ASN 47 Ca -0.15 0.83 -0.18 0.00 -0.71 0.00 0.00 52.86 52.66 2cqi s ASN 47 Cb 0.03 -2.20 -0.01 0.00 0.41 0.00 0.00 41.25 39.48 2cqi s ASN 47 CO 0.64 -0.45 1.23 -1.81 -1.51 0.00 0.00 177.10 175.20 2cqi s ASP 48 N -3.86 4.80 1.12 -1.22 1.01 -1.26 -4.82 116.67 112.43 2cqi s ASP 48 Ca 0.46 2.45 -0.16 0.00 0.71 0.00 0.00 52.55 56.00 2cqi s ASP 48 Cb -0.10 -2.60 0.25 0.00 1.01 0.00 0.00 42.92 41.47 2cqi s ASP 48 CO 0.40 -1.86 1.10 -2.16 0.21 0.00 0.00 175.17 172.85 2cqi s PRO 49 N -3.49 -0.53 0.04 8.23 0.04 -1.25 -4.68 135.00 133.35 2cqi s PRO 49 Ca 0.78 0.18 -0.21 0.00 0.04 0.00 0.00 61.00 61.80 2cqi s PRO 49 Cb -0.32 -1.65 0.05 0.00 0.04 0.00 0.00 34.50 32.61 2cqi s PRO 49 CO 0.38 -3.30 0.48 1.52 0.04 0.00 0.00 177.00 176.11 2cqi s TYR 50 N -2.99 -0.36 0.05 0.56 -0.85 -0.89 -3.07 117.35 109.80 2cqi s TYR 50 Ca 0.68 0.41 -0.02 0.00 -0.52 0.00 0.00 57.07 57.62 2cqi s TYR 50 Cb -0.14 0.28 -0.03 0.00 0.38 0.00 0.00 41.96 42.46 2cqi s TYR 50 CO 0.57 -0.60 0.00 0.00 -1.52 0.00 0.00 175.55 174.00 2cqi s PHE 52 N -3.45 2.92 -0.20 0.00 0.08 0.31 -0.41 117.98 117.23 2cqi s PHE 52 Ca 0.03 -0.09 0.01 0.00 0.12 0.00 0.00 56.93 56.99 2cqi s PHE 52 Cb 0.04 -1.75 0.04 0.00 -0.57 0.00 0.00 43.02 40.78 2cqi s PHE 52 CO -0.08 0.22 -0.12 0.08 -0.10 0.00 0.00 175.22 175.22 2cqi s VAL 53 N -0.54 1.74 -0.14 -0.44 1.01 -0.61 -1.53 120.40 119.89 2cqi s VAL 53 Ca 0.08 -1.02 -0.05 0.00 0.00 0.00 0.00 61.98 60.99 2cqi s VAL 53 Cb -0.12 -1.76 -0.04 0.00 0.00 0.00 0.00 36.38 34.46 2cqi s VAL 53 CO 0.02 0.23 0.05 -0.70 0.00 0.00 0.00 175.10 174.70 2cqi s GLU 54 N 1.36 3.55 0.28 2.72 2.12 -0.60 -1.39 118.70 126.75 2cqi s GLU 54 Ca -0.01 -0.33 0.08 0.00 0.36 0.00 0.00 54.97 55.08 2cqi s GLU 54 Cb -0.16 -3.07 -0.04 0.00 0.26 0.00 0.00 34.13 31.13 2cqi s GLU 54 CO -0.09 0.51 0.13 -0.06 -0.54 0.00 0.00 175.26 175.21 2cqi s PHE 55 N -0.30 2.88 0.11 5.30 0.40 0.11 0.18 117.98 126.66 2cqi s PHE 55 Ca 0.08 -0.22 -0.12 0.00 -0.60 0.00 0.00 56.93 56.08 2cqi s PHE 55 Cb -0.12 -1.42 -0.13 0.00 0.51 0.00 0.00 43.02 41.87 2cqi s PHE 55 CO 0.02 0.48 1.34 1.88 0.70 0.00 0.00 175.22 179.64 2cqi h TYR 56 N 1.60 1.08 -2.23 0.36 -1.99 -1.86 -3.42 116.97 110.52 2cqi h TYR 56 Ca -0.46 -0.45 -0.60 0.00 2.00 0.00 0.00 58.73 59.23 2cqi h TYR 56 Cb 1.25 -0.18 -0.13 0.00 2.00 0.00 0.00 36.73 39.67 2cqi h TYR 56 CO 0.61 1.28 -0.73 -1.21 -0.00 0.00 0.00 178.16 178.10 2cqi s GLU 57 N -3.87 1.82 0.23 4.88 0.41 -1.26 -5.04 118.70 115.87 2cqi s GLU 57 Ca -0.10 -1.68 0.06 0.00 -0.41 0.00 0.00 54.97 52.83 2cqi s GLU 57 Cb 0.09 -1.86 0.23 0.00 -1.78 0.00 0.00 34.13 30.81 2cqi s GLU 57 CO 0.90 0.34 1.54 1.25 -0.49 0.00 0.00 175.26 178.80 2cqi h HIS 58 N 2.20 0.23 -0.87 1.61 -0.00 -1.88 -2.93 115.15 113.50 2cqi h HIS 58 Ca -0.41 -0.09 -0.02 0.00 -0.00 0.00 0.00 60.37 59.84 2cqi h HIS 58 Cb 1.26 -0.04 -0.04 0.00 -0.00 0.00 0.00 27.41 28.59 2cqi h HIS 58 CO 0.78 0.77 0.45 0.07 -0.00 0.00 0.00 177.93 180.00 2cqi h ARG 59 N 0.12 1.23 -0.23 5.26 0.11 -1.96 -1.66 114.38 117.26 2cqi h ARG 59 Ca -0.01 -0.16 -0.08 0.00 0.10 0.00 0.00 59.98 59.83 2cqi h ARG 59 Cb 1.16 -0.23 -0.00 0.00 1.11 0.00 0.00 29.97 32.01 2cqi h ARG 59 CO 0.10 0.92 -0.17 -0.44 0.10 0.00 0.00 179.97 180.48 2cqi h ASP 60 N 1.23 0.55 -0.74 0.08 3.32 -1.95 -1.80 116.42 117.11 2cqi h ASP 60 Ca 0.30 -0.44 0.05 0.00 0.02 0.00 0.00 57.03 56.95 2cqi h ASP 60 Cb 0.07 -0.15 -0.05 0.00 0.22 0.00 0.00 39.33 39.42 2cqi h ASP 60 CO -0.04 0.87 0.45 0.00 -1.72 0.00 0.00 179.24 178.80 2cqi h ALA 61 N 0.69 0.98 -0.41 3.45 0.00 -1.32 0.15 119.26 122.81 2cqi h ALA 61 Ca 0.04 -0.01 -0.11 0.00 0.00 0.00 0.00 54.91 54.83 2cqi h ALA 61 Cb 0.70 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 2cqi h ALA 61 CO 0.04 0.20 -0.19 0.00 0.00 0.00 0.00 179.25 179.30 2cqi h ALA 62 N 1.34 0.57 -0.19 0.00 0.00 -1.28 0.12 119.26 119.83 2cqi h ALA 62 Ca 0.31 -0.37 -0.02 0.00 0.00 0.00 0.00 54.91 54.84 2cqi h ALA 62 Cb 0.10 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 2cqi h ALA 62 CO -0.14 0.53 0.04 0.00 0.00 0.00 0.00 179.25 179.67 2cqi h ALA 63 N 0.82 0.25 -0.15 0.00 0.00 -0.82 -2.09 119.26 117.27 2cqi h ALA 63 Ca 0.09 -0.16 -0.13 0.00 0.00 0.00 0.00 54.91 54.72 2cqi h ALA 63 Cb 0.74 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.45 2cqi h ALA 63 CO 0.06 -0.10 -0.47 0.00 0.00 0.00 0.00 179.25 178.74 2cqi h ALA 64 N 0.85 0.92 0.12 0.00 0.00 -0.71 -1.49 119.26 118.95 2cqi h ALA 64 Ca 0.06 -0.46 -0.01 0.00 0.00 0.00 0.00 54.91 54.50 2cqi h ALA 64 Cb 0.28 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.98 2cqi h ALA 64 CO 0.00 0.65 -0.06 1.25 0.00 0.00 0.00 179.25 181.09 2cqi h LEU 65 N 0.30 -0.14 -0.39 0.00 5.85 -0.63 0.45 115.31 120.75 2cqi h LEU 65 Ca 0.02 -0.05 -0.11 0.00 0.84 0.00 0.00 57.88 58.58 2cqi h LEU 65 Cb 0.94 0.04 -0.01 0.00 0.37 0.00 0.00 40.66 42.00 2cqi h LEU 65 CO 0.08 -0.04 -0.18 0.00 -0.34 0.00 0.00 178.44 177.96 2cqi h ALA 66 N 0.64 0.55 -0.61 1.25 0.00 -1.38 1.54 119.26 121.24 2cqi h ALA 66 Ca -0.02 -0.36 -0.08 0.00 0.00 0.00 0.00 54.91 54.46 2cqi h ALA 66 Cb 0.18 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 2cqi h ALA 66 CO 0.03 0.49 0.08 0.00 0.00 0.00 0.00 179.25 179.85 2cqi h ALA 67 N 0.81 0.99 0.00 0.00 0.00 -1.17 -2.93 119.26 116.95 2cqi h ALA 67 Ca 0.09 -0.27 -0.05 0.00 0.00 0.00 0.00 54.91 54.68 2cqi h ALA 67 Cb 0.73 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 2cqi h ALA 67 CO 0.06 0.64 -1.08 0.52 0.00 0.00 0.00 179.25 179.38 2cqi h MET 68 N 0.94 0.00 -5.82 0.00 2.86 -0.02 -3.42 114.93 109.48 2cqi h MET 68 Ca 0.19 0.00 -0.63 0.00 -2.06 0.00 0.00 59.70 57.20 2cqi h MET 68 Cb 0.43 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 32.07 2cqi h MET 68 CO 0.01 0.09 1.48 -1.71 1.06 0.00 0.00 176.91 177.85 2cqi n ASN 69 N -2.76 1.83 -2.26 1.22 2.85 0.53 0.12 115.26 116.79 2cqi n ASN 69 Ca -0.03 0.29 -0.19 0.00 -0.11 0.00 0.00 54.58 54.54 2cqi n ASN 69 Cb 0.64 -1.24 0.00 0.00 1.24 0.00 0.00 39.78 40.42 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 6.55 -0.38 3.85 8.20 0.00 0.15 -4.83 105.19 118.73 2cqi n GLY 70 Ca 0.45 -0.08 -0.32 0.00 0.00 0.00 0.00 46.02 46.07 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 3.98 -0.25 1.61 3.00 0.12 -4.63 118.95 117.68 2cqi s ARG 71 Ca 0.08 0.71 -0.29 0.00 -1.00 0.00 0.00 55.73 55.23 2cqi s ARG 71 Cb -0.03 -2.36 0.01 0.00 0.00 0.00 0.00 34.95 32.56 2cqi s ARG 71 CO 0.10 0.05 1.09 0.15 0.00 0.00 0.00 175.30 176.70 2cqi s LYS 72 N -3.28 4.18 -0.08 5.12 -0.14 -1.26 -0.22 119.74 124.05 2cqi s LYS 72 Ca 0.55 1.30 -0.01 0.00 -1.36 0.00 0.00 55.97 56.45 2cqi s LYS 72 Cb -0.10 -3.70 0.03 0.00 -1.68 0.00 0.00 37.83 32.38 2cqi s LYS 72 CO 0.21 -0.75 -0.00 0.42 -0.76 0.00 0.00 175.35 174.46 2cqi s ILE 73 N 3.45 0.45 -1.59 2.17 1.01 0.31 -4.80 121.20 122.20 2cqi s ILE 73 Ca 0.47 0.05 -0.03 0.00 0.00 0.00 0.00 60.65 61.14 2cqi s ILE 73 Cb -0.15 -0.61 0.00 0.00 0.01 0.00 0.00 42.46 41.72 2cqi s ILE 73 CO 0.11 0.25 0.39 0.18 0.00 0.00 0.00 174.94 175.87 2cqi n LEU 74 N 5.12 -2.41 0.00 2.97 4.77 -1.26 -0.98 117.00 125.21 2cqi n LEU 74 Ca -0.08 -0.19 0.00 0.00 -0.03 0.00 0.00 56.01 55.71 2cqi n LEU 74 Cb 0.50 -2.89 0.00 0.00 -2.33 0.00 0.00 43.42 38.70 2cqi n LEU 74 CO 0.11 0.08 0.00 0.61 -1.33 0.00 0.00 177.39 176.86 2cqi n GLY 75 N -1.34 0.92 3.07 -0.72 0.00 -1.26 -4.98 105.19 100.89 2cqi n GLY 75 Ca -0.16 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.58 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 -0.03 2.25 -0.11 1.61 2.20 -0.16 -5.10 119.74 120.40 2cqi s LYS 76 Ca 0.00 -0.58 -0.30 0.00 -0.36 0.00 0.00 55.97 54.73 2cqi s LYS 76 Cb 0.00 -1.87 -0.03 0.00 -1.51 0.00 0.00 37.83 34.42 2cqi s LYS 76 CO 0.00 -0.02 1.36 -2.00 -0.36 0.00 0.00 175.35 174.33 2cqi s GLU 77 N 0.84 4.24 -0.10 4.03 2.12 -1.26 -0.53 118.70 128.05 2cqi s GLU 77 Ca -0.10 1.82 -0.11 0.00 0.36 0.00 0.00 54.97 56.94 2cqi s GLU 77 Cb -0.15 -3.77 -0.05 0.00 0.26 0.00 0.00 34.13 30.42 2cqi s GLU 77 CO 0.01 -0.70 0.27 0.14 -0.54 0.00 0.00 175.26 174.44 2cqi s VAL 78 N 3.36 5.29 -0.28 3.70 -7.23 0.69 -4.81 120.40 121.13 2cqi s VAL 78 Ca 0.60 0.50 -0.13 0.00 -1.81 0.00 0.00 61.98 61.14 2cqi s VAL 78 Cb -0.26 -3.57 -0.04 0.00 0.56 0.00 0.00 36.38 33.07 2cqi s VAL 78 CO 0.20 0.54 0.28 -1.59 -0.31 0.00 0.00 175.10 174.22 2cqi s LYS 79 N -0.59 3.97 -0.11 4.82 -2.85 -0.01 0.33 119.74 125.31 2cqi s LYS 79 Ca 0.18 -0.15 0.02 0.00 -1.00 0.00 0.00 55.97 55.02 2cqi s LYS 79 Cb -0.14 -3.66 -0.00 0.00 -2.06 0.00 0.00 37.83 31.97 2cqi s LYS 79 CO 0.07 -0.23 -0.20 0.08 0.10 0.00 0.00 175.35 175.17 2cqi s VAL 80 N 1.91 2.43 0.16 1.79 1.01 -1.26 -0.29 120.40 126.15 2cqi s VAL 80 Ca 0.11 -0.88 -0.02 0.00 0.00 0.00 0.00 61.98 61.18 2cqi s VAL 80 Cb -0.16 -1.97 -0.04 0.00 0.00 0.00 0.00 36.38 34.21 2cqi s VAL 80 CO 0.11 0.54 0.12 0.20 0.00 0.00 0.00 175.10 176.07 2cqi s ASN 81 N 0.39 0.21 -0.10 3.32 -0.87 -0.49 -4.52 114.94 112.88 2cqi s ASN 81 Ca -0.15 -1.22 -0.29 0.00 -1.57 0.00 0.00 52.86 49.62 2cqi s ASN 81 Cb -0.17 0.35 -0.04 0.00 -0.02 0.00 0.00 41.25 41.36 2cqi s ASN 81 CO 0.07 -0.80 1.60 0.26 -2.57 0.00 0.00 177.10 175.66 2cqi s TRP 82 N -4.08 2.11 -0.85 2.20 0.52 -1.26 -0.09 118.94 117.49 2cqi s TRP 82 Ca 0.28 0.37 -0.25 0.00 0.02 0.00 0.00 56.10 56.52 2cqi s TRP 82 Cb 0.07 -3.87 -0.02 0.00 -1.15 0.00 0.00 33.47 28.50 2cqi s TRP 82 CO 0.05 -3.41 1.77 0.00 0.02 0.00 0.00 176.95 175.39 2cqi s ALA 83 N 4.21 2.07 -0.27 0.98 0.00 -0.77 -4.76 121.76 123.21 2cqi s ALA 83 Ca 0.71 -1.47 -0.08 0.00 0.00 0.00 0.00 51.96 51.12 2cqi s ALA 83 Cb -0.30 -4.47 -0.02 0.00 0.00 0.00 0.00 23.12 18.32 2cqi s ALA 83 CO 0.27 -4.26 0.11 0.99 0.00 0.00 0.00 175.76 172.88 2cqi s THR 84 N 8.49 4.50 0.39 0.00 2.01 -1.26 -4.82 115.64 124.95 2cqi s THR 84 Ca 0.62 -0.21 -0.24 0.00 0.31 0.00 0.00 61.69 62.16 2cqi s THR 84 Cb -0.07 -3.17 -0.09 0.00 0.01 0.00 0.00 72.50 69.18 2cqi s THR 84 CO 0.03 0.25 1.07 0.42 -0.69 0.00 0.00 174.62 175.70 2cqi s THR 85 N 1.63 3.61 -0.73 -0.82 -4.23 -1.26 -4.93 115.64 108.90 2cqi s THR 85 Ca 0.06 1.27 0.19 0.00 -1.18 0.00 0.00 61.69 62.02 2cqi s THR 85 Cb -0.16 -3.67 0.18 0.00 1.34 0.00 0.00 72.50 70.19 2cqi s THR 85 CO 0.05 0.04 1.58 -0.81 -0.54 0.00 0.00 174.62 174.95 2cqi n PRO 86 N 0.01 0.10 -1.66 3.99 -0.04 -1.26 -4.81 135.00 131.33 2cqi n PRO 86 Ca 0.05 0.34 -0.51 0.00 -0.04 0.00 0.00 63.50 63.34 2cqi n PRO 86 Cb 0.49 -1.69 -0.06 0.00 -0.04 0.00 0.00 33.50 32.20 2cqi n PRO 86 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2cqi n SER 87 N -1.88 2.62 -4.18 3.54 2.88 -1.26 -4.96 113.62 110.38 2cqi n SER 87 Ca 0.03 1.06 -0.11 0.00 -1.33 0.00 0.00 58.87 58.52 2cqi n SER 87 Cb 0.20 -1.28 -0.10 0.00 -0.75 0.00 0.00 64.21 62.28 2cqi n SER 87 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 2cqi s SER 88 N 2.31 0.87 0.09 -3.46 0.01 -1.26 -4.48 113.70 107.78 2cqi s SER 88 Ca 0.89 -1.13 -0.18 0.00 1.31 0.00 0.00 55.95 56.85 2cqi s SER 88 Cb -0.86 0.17 -0.07 0.00 0.21 0.00 0.00 66.02 65.47 2cqi s SER 88 CO 0.51 -0.59 1.53 0.06 0.41 0.00 0.00 173.24 175.16 2cqi h GLN 89 N 2.85 0.48 -4.81 12.44 3.07 -1.93 -3.40 115.11 123.82 2cqi h GLN 89 Ca -0.36 -0.16 -0.67 0.00 0.09 0.00 0.00 58.65 57.56 2cqi h GLN 89 Cb 1.19 -0.04 -0.37 0.00 0.08 0.00 0.00 27.48 28.33 2cqi h GLN 89 CO 0.63 0.64 -0.77 0.21 0.09 0.00 0.00 178.83 179.63 2cqi s LYS 90 N -4.98 2.05 -0.35 0.06 2.20 -1.26 -5.09 119.74 112.37 2cqi s LYS 90 Ca -0.13 -1.49 -0.24 0.00 -0.36 0.00 0.00 55.97 53.75 2cqi s LYS 90 Cb 0.08 -3.00 0.01 0.00 -1.51 0.00 0.00 37.83 33.41 2cqi s LYS 90 CO 0.75 -0.68 0.81 -1.12 -0.36 0.00 0.00 175.35 174.76 2cqi s SER 91 N 1.07 6.59 0.00 1.43 0.01 -1.26 -4.22 113.70 117.32 2cqi s SER 91 Ca -0.03 0.45 0.00 0.00 1.31 0.00 0.00 55.95 57.68 2cqi s SER 91 Cb -0.20 -2.41 0.00 0.00 0.21 0.00 0.00 66.02 63.62 2cqi s SER 91 CO -0.06 -0.73 0.00 0.61 0.41 0.00 0.00 173.24 173.47 2cqi n GLY 92 N 4.44 0.86 3.62 3.44 0.00 -1.26 -5.00 105.19 111.30 2cqi n GLY 92 Ca 0.04 -0.43 -0.43 0.00 0.00 0.00 0.00 46.02 45.20 2cqi n GLY 92 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2cqi s PRO 93 N -2.72 3.67 0.06 1.61 0.04 -1.26 -4.89 135.00 131.51 2cqi s PRO 93 Ca 0.00 1.54 -0.10 0.00 0.04 0.00 0.00 61.00 62.49 2cqi s PRO 93 Cb 0.00 -4.07 -0.30 0.00 0.04 0.00 0.00 34.50 30.17 2cqi s PRO 93 CO 0.00 -1.45 1.10 0.66 0.04 0.00 0.00 177.00 177.35 2cqi h SER 94 N 11.22 0.64 -2.40 6.66 4.64 -1.97 -3.45 113.55 128.91 2cqi h SER 94 Ca -0.33 -0.66 -0.19 0.00 -0.47 0.00 0.00 61.79 60.13 2cqi h SER 94 Cb 1.15 -0.21 -0.31 0.00 -0.31 0.00 0.00 62.40 62.72 2cqi h SER 94 CO 1.02 1.51 -0.50 -0.55 -0.87 0.00 0.00 176.83 177.43 2cqi s SER 95 N -7.34 0.40 0.00 4.97 0.15 -1.26 -5.20 113.70 105.41 2cqi s SER 95 Ca -0.07 0.39 0.24 0.00 0.70 0.00 0.00 55.95 57.22 2cqi s SER 95 Cb 0.06 0.91 0.30 0.00 -1.71 0.00 0.00 66.02 65.57 2cqi s SER 95 CO 0.91 -0.28 1.32 0.61 1.20 0.00 0.00 173.24 177.01