#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cqi s SER -5 N 0.00 2.96 -0.96 1.61 0.15 -1.26 -5.06 113.70 111.15 2cqi s SER -5 Ca 0.00 -0.55 -0.24 0.00 0.70 0.00 0.00 55.95 55.86 2cqi s SER -5 Cb 0.00 -1.36 -0.02 0.00 -1.71 0.00 0.00 66.02 62.93 2cqi s SER -5 CO 0.00 0.10 1.79 -0.94 1.20 0.00 0.00 173.24 175.39 2cqi s SER -4 N 0.66 5.58 -0.09 5.45 1.04 -1.26 -4.95 113.70 120.14 2cqi s SER -4 Ca -0.12 -0.98 -0.01 0.00 0.48 0.00 0.00 55.95 55.32 2cqi s SER -4 Cb -0.16 -2.56 -0.03 0.00 0.10 0.00 0.00 66.02 63.36 2cqi s SER -4 CO 0.02 -2.35 -0.04 -0.83 0.98 0.00 0.00 173.24 171.02 2cqi s GLY -3 N 6.97 1.74 -0.12 7.32 0.00 -1.26 -5.04 107.32 116.94 2cqi s GLY -3 Ca 0.62 -0.85 -0.05 0.00 0.00 0.00 0.00 44.72 44.44 2cqi s GLY -3 CO -0.03 -0.52 0.05 0.23 0.00 0.00 0.00 173.10 172.83 2cqi h SER -2 N 5.52 0.00 -2.37 1.64 0.87 -2.07 -3.43 113.55 113.71 2cqi h SER -2 Ca -0.46 -0.11 -0.53 0.00 -1.23 0.00 0.00 61.79 59.46 2cqi h SER -2 Cb 1.18 0.00 -0.06 0.00 -0.44 0.00 0.00 62.40 63.08 2cqi h SER -2 CO 0.55 0.63 1.17 -0.44 -0.53 0.00 0.00 176.83 178.21 2cqi s SER -1 N -5.69 5.86 0.00 6.23 0.01 -1.26 -4.94 113.70 113.91 2cqi s SER -1 Ca -0.06 0.03 0.00 0.00 1.31 0.00 0.00 55.95 57.24 2cqi s SER -1 Cb 0.00 -2.55 0.00 0.00 0.21 0.00 0.00 66.02 63.69 2cqi s SER -1 CO 0.13 -1.98 0.00 0.61 0.41 0.00 0.00 173.24 172.41 2cqi n GLY 0 N 5.45 6.85 3.78 3.44 0.00 -1.26 -5.16 105.19 118.29 2cqi n GLY 0 Ca 0.11 -1.89 -0.25 0.00 0.00 0.00 0.00 46.02 43.99 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 0.68 2.83 -0.16 1.61 -1.94 -1.26 -5.12 119.30 115.95 2cqi s MET 1 Ca 0.00 -0.94 -0.03 0.00 -1.71 0.00 0.00 55.69 53.01 2cqi s MET 1 Cb 0.00 -2.59 -0.02 0.00 2.01 0.00 0.00 34.83 34.23 2cqi s MET 1 CO 0.00 0.47 -0.05 -1.64 -0.01 0.00 0.00 175.02 173.78 2cqi s MET 2 N -3.21 3.57 -0.07 2.03 1.00 -1.26 -5.10 119.30 116.27 2cqi s MET 2 Ca 0.31 -0.57 -0.01 0.00 0.00 0.00 0.00 55.69 55.42 2cqi s MET 2 Cb -0.10 -2.88 0.03 0.00 0.00 0.00 0.00 34.83 31.88 2cqi s MET 2 CO 0.23 0.16 0.00 -2.00 0.00 0.00 0.00 175.02 173.42 2cqi s GLU 3 N 0.55 0.58 -0.40 2.03 2.56 -1.26 -5.02 118.70 117.74 2cqi s GLU 3 Ca -0.04 0.12 -0.02 0.00 0.00 0.00 0.00 54.97 55.03 2cqi s GLU 3 Cb -0.15 -0.95 0.23 0.00 2.00 0.00 0.00 34.13 35.27 2cqi s GLU 3 CO 0.03 -0.30 2.12 -3.47 -0.56 0.00 0.00 175.26 173.08 2cqi n ASP 4 N 5.13 6.70 -0.36 -1.70 2.03 -1.26 -4.57 116.55 122.51 2cqi n ASP 4 Ca -0.07 -3.21 0.03 0.00 0.52 0.00 0.00 54.79 52.05 2cqi n ASP 4 Cb 0.50 -1.07 0.18 0.00 -0.72 0.00 0.00 41.12 40.01 2cqi n ASP 4 CO 0.00 0.00 0.00 -2.24 -1.92 0.00 0.00 177.20 173.04 2cqi h ASP 5 N 1.78 1.01 0.00 1.67 3.04 -2.05 -3.41 116.42 118.46 2cqi h ASP 5 Ca 0.36 0.01 0.00 0.00 -3.24 0.00 0.00 57.03 54.16 2cqi h ASP 5 Cb 0.86 -0.20 0.00 0.00 -1.04 0.00 0.00 39.33 38.95 2cqi h ASP 5 CO 0.92 0.64 0.00 0.61 -2.04 0.00 0.00 179.24 179.37 2cqi n GLY 6 N -1.36 -1.85 2.84 7.15 0.00 -1.26 -5.15 105.19 105.57 2cqi n GLY 6 Ca 0.16 0.83 -0.38 0.00 0.00 0.00 0.00 46.02 46.63 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 1.13 -1.26 -4.83 117.38 111.78 2cqi n GLN 7 Ca 0.00 0.00 -0.41 0.00 -1.94 0.00 0.00 57.00 54.65 2cqi n GLN 7 Cb 0.00 -0.85 -0.03 0.00 0.11 0.00 0.00 30.24 29.47 2cqi n GLN 7 CO 0.00 0.00 0.00 -1.25 -1.44 0.00 0.00 177.06 174.37 2cqi s PRO 8 N -0.85 4.44 -0.01 -1.09 0.04 -1.26 -4.90 135.00 131.37 2cqi s PRO 8 Ca 0.52 2.05 0.01 0.00 0.04 0.00 0.00 61.00 63.62 2cqi s PRO 8 Cb -0.64 -3.15 0.02 0.00 0.04 0.00 0.00 34.50 30.77 2cqi s PRO 8 CO 0.51 -0.10 0.77 0.54 0.04 0.00 0.00 177.00 178.76 2cqi n ARG 9 N 1.54 1.13 -5.17 4.56 1.74 -1.26 -4.55 116.66 114.65 2cqi n ARG 9 Ca 0.02 -1.06 -0.32 0.00 -0.77 0.00 0.00 57.85 55.73 2cqi n ARG 9 Cb 0.43 -0.75 -0.16 0.00 -1.02 0.00 0.00 32.46 30.96 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 -0.56 2.30 -0.02 0.55 2.01 -1.26 -0.11 115.64 118.54 2cqi s THR 10 Ca 0.02 -0.98 0.04 0.00 0.31 0.00 0.00 61.69 61.08 2cqi s THR 10 Cb 0.02 -1.85 -0.01 0.00 0.01 0.00 0.00 72.50 70.67 2cqi s THR 10 CO 0.00 0.57 -0.15 -0.76 -0.69 0.00 0.00 174.62 173.59 2cqi s LEU 11 N -0.25 1.96 -0.20 4.42 1.43 0.46 -2.13 118.68 124.37 2cqi s LEU 11 Ca -0.01 -0.29 -0.16 0.00 -1.03 0.00 0.00 54.13 52.65 2cqi s LEU 11 Cb -0.13 -0.81 -0.04 0.00 0.03 0.00 0.00 46.19 45.24 2cqi s LEU 11 CO 0.03 0.16 0.39 -0.47 0.23 0.00 0.00 176.35 176.69 2cqi s TYR 12 N -0.18 3.37 -0.25 0.29 6.14 0.86 -1.30 117.35 126.29 2cqi s TYR 12 Ca 0.02 0.60 -0.06 0.00 0.64 0.00 0.00 57.07 58.27 2cqi s TYR 12 Cb -0.08 -2.51 -0.01 0.00 0.42 0.00 0.00 41.96 39.77 2cqi s TYR 12 CO 0.00 -0.00 0.03 0.08 0.64 0.00 0.00 175.55 176.30 2cqi s VAL 13 N 1.29 3.90 0.35 3.14 1.01 0.36 -1.74 120.40 128.71 2cqi s VAL 13 Ca 0.18 -0.38 0.06 0.00 0.00 0.00 0.00 61.98 61.84 2cqi s VAL 13 Cb -0.15 -2.84 -0.07 0.00 0.00 0.00 0.00 36.38 33.32 2cqi s VAL 13 CO 0.08 0.33 0.01 -0.83 0.00 0.00 0.00 175.10 174.68 2cqi s GLY 14 N 1.54 2.18 -0.65 4.51 0.00 0.49 -0.71 107.32 114.68 2cqi s GLY 14 Ca 0.05 -2.11 -0.01 0.00 0.00 0.00 0.00 44.72 42.65 2cqi s GLY 14 CO 0.01 -1.93 0.55 -2.01 0.00 0.00 0.00 173.10 169.71 2cqi n ASN 15 N -0.77 -2.48 -4.87 1.64 5.15 -1.19 -0.41 115.26 112.34 2cqi n ASN 15 Ca -0.04 -0.35 -0.31 0.00 -0.60 0.00 0.00 54.58 53.28 2cqi n ASN 15 Cb 0.66 -3.08 -0.05 0.00 -0.53 0.00 0.00 39.78 36.78 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 -4.41 4.17 0.26 1.20 1.43 -1.18 -3.97 118.68 116.18 2cqi s LEU 16 Ca 0.05 0.18 -0.25 0.00 -1.03 0.00 0.00 54.13 53.07 2cqi s LEU 16 Cb -0.01 -2.78 -0.09 0.00 0.03 0.00 0.00 46.19 43.34 2cqi s LEU 16 CO 0.41 0.17 0.87 -0.55 0.23 0.00 0.00 176.35 177.48 2cqi s SER 17 N -2.44 7.36 0.64 2.29 0.15 -1.26 -4.06 113.70 116.38 2cqi s SER 17 Ca 0.33 1.74 0.25 0.00 0.70 0.00 0.00 55.95 58.96 2cqi s SER 17 Cb -0.13 -2.54 1.28 0.00 -1.71 0.00 0.00 66.02 62.93 2cqi s SER 17 CO 0.26 0.05 1.73 0.03 1.20 0.00 0.00 173.24 176.50 2cqi h ARG 18 N 3.64 0.00 0.08 5.44 2.47 -1.99 0.57 114.38 124.59 2cqi h ARG 18 Ca -0.47 0.00 -0.26 0.00 -1.26 0.00 0.00 59.98 57.99 2cqi h ARG 18 Cb 1.20 0.00 0.01 0.00 -1.65 0.00 0.00 29.97 29.53 2cqi h ARG 18 CO 0.66 0.00 -1.13 0.22 0.56 0.00 0.00 179.97 180.27 2cqi h ASP 19 N 0.00 0.58 -3.09 7.04 3.58 -2.00 -3.46 116.42 119.07 2cqi h ASP 19 Ca 0.08 -0.54 -0.58 0.00 0.42 0.00 0.00 57.03 56.41 2cqi h ASP 19 Cb 1.14 -0.18 0.17 0.00 1.72 0.00 0.00 39.33 42.17 2cqi h ASP 19 CO -0.00 1.37 -0.27 0.52 -2.88 0.00 0.00 179.24 177.98 2cqi n VAL 20 N -3.68 2.60 -4.26 2.25 0.31 0.20 -5.01 118.33 110.73 2cqi n VAL 20 Ca -0.09 -0.50 -0.15 0.00 -0.01 0.00 0.00 64.34 63.59 2cqi n VAL 20 Cb 0.94 -0.79 -0.10 0.00 -0.91 0.00 0.00 33.84 32.99 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 -1.67 0.20 0.21 2.52 -4.23 -1.26 -4.94 115.64 106.47 2cqi s THR 21 Ca 0.70 -2.00 -0.09 0.00 -1.18 0.00 0.00 61.69 59.13 2cqi s THR 21 Cb -0.44 -2.53 0.15 0.00 1.34 0.00 0.00 72.50 71.02 2cqi s THR 21 CO 0.53 0.00 1.80 -0.08 -0.54 0.00 0.00 174.62 176.32 2cqi h GLU 22 N 2.43 1.12 -0.54 3.99 4.22 -1.97 -1.85 114.58 121.98 2cqi h GLU 22 Ca -0.35 -0.17 -0.09 0.00 0.08 0.00 0.00 59.36 58.83 2cqi h GLU 22 Cb 1.25 -0.20 -0.02 0.00 0.50 0.00 0.00 28.75 30.28 2cqi h GLU 22 CO 0.53 0.87 -0.03 0.28 -2.18 0.00 0.00 179.01 178.48 2cqi h VAL 23 N 1.10 1.26 0.01 0.32 2.07 -1.98 -1.85 116.25 117.18 2cqi h VAL 23 Ca 0.27 -1.13 -0.00 0.00 0.82 0.00 0.00 66.70 66.65 2cqi h VAL 23 Cb 0.12 0.88 0.00 0.00 -1.52 0.00 0.00 31.29 30.77 2cqi h VAL 23 CO -0.03 0.40 -0.00 0.25 0.02 0.00 0.00 177.57 178.21 2cqi h LEU 24 N 0.86 -0.01 -0.23 2.57 6.46 -1.88 -0.89 115.31 122.19 2cqi h LEU 24 Ca 0.15 -0.18 0.01 0.00 -0.12 0.00 0.00 57.88 57.74 2cqi h LEU 24 Cb 0.55 0.00 -0.02 0.00 -0.73 0.00 0.00 40.66 40.47 2cqi h LEU 24 CO 0.03 0.18 0.13 0.40 -0.62 0.00 0.00 178.44 178.56 2cqi h ILE 25 N -0.19 1.02 -0.11 4.05 1.08 -1.29 -1.81 117.51 120.25 2cqi h ILE 25 Ca -0.00 -0.09 -0.02 0.00 -0.39 0.00 0.00 64.86 64.36 2cqi h ILE 25 Cb 0.19 0.72 -0.01 0.00 -3.07 0.00 0.00 36.82 34.66 2cqi h ILE 25 CO 0.00 0.05 -0.00 -0.07 -0.69 0.00 0.00 178.15 177.44 2cqi h LEU 26 N 0.27 0.14 0.04 1.44 3.38 -1.28 -1.44 115.31 117.86 2cqi h LEU 26 Ca 0.09 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.05 2cqi h LEU 26 Cb 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 40.66 40.72 2cqi h LEU 26 CO -0.05 0.17 -0.02 1.56 0.09 0.00 0.00 178.44 180.20 2cqi h GLN 27 N 0.16 -0.05 -0.36 1.13 1.08 -0.40 0.66 115.11 117.32 2cqi h GLN 27 Ca 0.04 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.23 2cqi h GLN 27 Cb 0.12 0.01 -0.02 0.00 -0.05 0.00 0.00 27.48 27.54 2cqi h GLN 27 CO 0.00 0.31 0.20 -0.07 -0.95 0.00 0.00 178.83 178.32 2cqi h LEU 28 N -0.42 0.46 -0.59 1.46 3.38 -1.06 -2.44 115.31 116.10 2cqi h LEU 28 Ca -0.01 -0.09 -0.15 0.00 0.09 0.00 0.00 57.88 57.72 2cqi h LEU 28 Cb 0.39 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 41.01 2cqi h LEU 28 CO 0.01 0.42 -0.61 -0.26 0.09 0.00 0.00 178.44 178.09 2cqi h PHE 29 N 0.46 0.43 -0.39 1.13 -1.00 -1.29 -3.05 116.94 113.23 2cqi h PHE 29 Ca 0.13 -0.16 0.02 0.00 2.81 0.00 0.00 57.97 60.76 2cqi h PHE 29 Cb 0.07 -0.08 -0.02 0.00 3.61 0.00 0.00 35.95 39.53 2cqi h PHE 29 CO -0.02 0.85 0.26 1.03 -1.61 0.00 0.00 178.31 178.82 2cqi h SER 30 N 0.25 0.40 -0.36 2.17 0.87 0.63 -1.05 113.55 116.45 2cqi h SER 30 Ca -0.01 -0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.55 2cqi h SER 30 Cb 1.13 -0.10 -0.02 0.00 -0.44 0.00 0.00 62.40 62.98 2cqi h SER 30 CO 0.10 0.28 0.24 1.56 -0.53 0.00 0.00 176.83 178.48 2cqi h GLN 31 N 0.47 0.47 0.06 2.24 4.20 -1.33 -2.98 115.11 118.23 2cqi h GLN 31 Ca 0.15 -0.03 -0.16 0.00 0.06 0.00 0.00 58.65 58.67 2cqi h GLN 31 Cb 0.03 -0.11 -0.00 0.00 0.30 0.00 0.00 27.48 27.70 2cqi h GLN 31 CO -0.03 0.31 -0.81 0.82 -0.67 0.00 0.00 178.83 178.45 2cqi h ILE 32 N 0.49 1.34 -2.71 2.54 2.04 -1.36 -3.50 117.51 116.35 2cqi h ILE 32 Ca 0.13 -2.36 0.10 0.00 1.00 0.00 0.00 64.86 63.74 2cqi h ILE 32 Cb -0.05 2.91 -0.07 0.00 -0.74 0.00 0.00 36.82 38.86 2cqi h ILE 32 CO -0.03 0.59 0.34 -0.83 0.00 0.00 0.00 178.15 178.22 2cqi s GLY 33 N -4.60 -0.21 0.06 5.37 0.00 -0.55 -4.99 107.32 102.39 2cqi s GLY 33 Ca -0.20 0.01 -0.31 0.00 0.00 0.00 0.00 44.72 44.21 2cqi s GLY 33 CO 0.71 -0.01 1.40 2.56 0.00 0.00 0.00 173.10 177.77 2cqi s PRO 34 N -3.62 4.30 -0.28 2.90 0.04 -1.26 -3.73 135.00 133.35 2cqi s PRO 34 Ca 0.10 2.03 -0.11 0.00 0.04 0.00 0.00 61.00 63.06 2cqi s PRO 34 Cb -0.04 -3.42 -0.05 0.00 0.04 0.00 0.00 34.50 31.04 2cqi s PRO 34 CO 0.02 -0.51 0.21 0.00 0.04 0.00 0.00 177.00 176.76 2cqi h LYS 36 N 8.36 -0.05 -1.68 0.00 1.63 0.15 -3.46 116.57 121.51 2cqi h LYS 36 Ca -0.35 0.00 0.04 0.00 -0.85 0.00 0.00 60.65 59.50 2cqi h LYS 36 Cb 1.19 0.01 -0.22 0.00 -0.60 0.00 0.00 32.23 32.61 2cqi h LYS 36 CO 0.56 -0.04 0.44 -1.54 -3.45 0.00 0.00 179.45 175.42 2cqi s SER 37 N -5.16 -0.46 -0.07 4.20 1.04 -1.20 -5.02 113.70 107.03 2cqi s SER 37 Ca -0.14 0.57 0.02 0.00 0.48 0.00 0.00 55.95 56.88 2cqi s SER 37 Cb 0.10 0.47 0.01 0.00 0.10 0.00 0.00 66.02 66.70 2cqi s SER 37 CO 0.68 -0.38 -0.11 0.00 0.98 0.00 0.00 173.24 174.40 2cqi s LYS 39 N 0.78 2.01 -0.27 0.00 2.20 -0.71 -4.94 119.74 118.81 2cqi s LYS 39 Ca -0.12 -1.12 -0.19 0.00 -0.36 0.00 0.00 55.97 54.18 2cqi s LYS 39 Cb -0.15 -2.69 -0.02 0.00 -1.51 0.00 0.00 37.83 33.46 2cqi s LYS 39 CO 0.02 -0.54 0.57 1.41 -0.36 0.00 0.00 175.35 176.45 2cqi s MET 40 N 1.26 4.04 -0.22 4.03 -2.45 -1.26 -0.29 119.30 124.41 2cqi s MET 40 Ca -0.06 0.38 -0.04 0.00 -1.25 0.00 0.00 55.69 54.72 2cqi s MET 40 Cb -0.19 -3.67 -0.01 0.00 1.25 0.00 0.00 34.83 32.21 2cqi s MET 40 CO -0.06 -0.42 -0.04 0.42 1.05 0.00 0.00 175.02 175.97 2cqi s ILE 41 N 2.43 3.44 -0.25 10.11 1.01 0.14 -4.96 121.20 133.13 2cqi s ILE 41 Ca 0.23 -0.47 0.10 0.00 0.00 0.00 0.00 60.65 60.52 2cqi s ILE 41 Cb -0.15 -2.57 0.45 0.00 0.01 0.00 0.00 42.46 40.20 2cqi s ILE 41 CO 0.09 0.42 1.19 0.35 0.00 0.00 0.00 174.94 177.00 2cqi n THR 42 N 4.74 2.22 0.07 2.92 -2.24 -1.26 -1.89 114.28 118.84 2cqi n THR 42 Ca -0.18 -3.70 -0.12 0.00 -2.27 0.00 0.00 64.05 57.78 2cqi n THR 42 Cb 0.51 -0.58 -0.08 0.00 -2.10 0.00 0.00 70.33 68.08 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 1.85 -0.22 -5.40 -0.78 4.39 -1.94 -3.36 114.58 109.11 2cqi h GLU 43 Ca 0.20 0.02 -0.67 0.00 0.34 0.00 0.00 59.36 59.25 2cqi h GLU 43 Cb 1.38 0.05 -0.07 0.00 -0.10 0.00 0.00 28.75 30.02 2cqi h GLU 43 CO 0.47 0.20 2.35 0.72 -1.16 0.00 0.00 179.01 181.59 2cqi n HIS 44 N -4.96 4.25 -0.80 4.33 8.25 -1.26 -4.80 115.22 120.24 2cqi n HIS 44 Ca -0.08 -2.77 -0.09 0.00 -0.26 0.00 0.00 57.72 54.52 2cqi n HIS 44 Cb 0.27 -2.60 -0.04 0.00 1.12 0.00 0.00 29.99 28.73 2cqi n HIS 44 CO 0.00 0.00 0.00 -2.37 0.64 0.00 0.00 176.34 174.61 2cqi n THR 45 N 6.19 2.53 0.03 1.59 5.66 -1.26 -4.19 114.28 124.82 2cqi n THR 45 Ca 0.49 -1.21 -0.22 0.00 -3.05 0.00 0.00 64.05 60.06 2cqi n THR 45 Cb 0.44 -1.60 -0.14 0.00 -1.55 0.00 0.00 70.33 67.48 2cqi n THR 45 CO 0.00 0.00 0.00 -1.28 -3.05 0.00 0.00 175.07 170.74 2cqi h SER 46 N 1.78 0.45 0.00 1.09 0.87 -1.96 -3.46 113.55 112.32 2cqi h SER 46 Ca 0.14 -0.88 0.00 0.00 -1.23 0.00 0.00 61.79 59.82 2cqi h SER 46 Cb 1.08 -0.15 0.00 0.00 -0.44 0.00 0.00 62.40 62.90 2cqi h SER 46 CO 0.29 1.67 0.00 -0.46 -0.53 0.00 0.00 176.83 177.80 2cqi n ASN 47 N -3.83 0.29 -3.67 6.23 0.23 -1.26 -5.13 115.26 108.13 2cqi n ASN 47 Ca -0.25 0.09 -0.15 0.00 -0.53 0.00 0.00 54.58 53.75 2cqi n ASN 47 Cb 0.95 -0.05 -0.08 0.00 -2.08 0.00 0.00 39.78 38.52 2cqi n ASN 47 CO 0.00 0.00 0.00 1.51 -0.93 0.00 0.00 177.26 177.84 2cqi s ASP 48 N -5.11 -0.48 1.07 0.53 1.47 -1.26 -5.07 116.67 107.83 2cqi s ASP 48 Ca 0.00 0.69 -0.14 0.00 1.18 0.00 0.00 52.55 54.28 2cqi s ASP 48 Cb 0.00 0.72 0.22 0.00 -0.34 0.00 0.00 42.92 43.52 2cqi s ASP 48 CO 0.00 -0.37 1.10 -2.16 0.68 0.00 0.00 175.17 174.42 2cqi s PRO 49 N -0.56 -0.15 0.00 2.11 0.04 -1.26 -4.66 135.00 130.53 2cqi s PRO 49 Ca -0.07 0.33 -0.17 0.00 0.04 0.00 0.00 61.00 61.14 2cqi s PRO 49 Cb -0.03 -1.69 0.03 0.00 0.04 0.00 0.00 34.50 32.85 2cqi s PRO 49 CO 0.04 -3.08 0.36 1.52 0.04 0.00 0.00 177.00 175.88 2cqi s TYR 50 N -2.97 -0.22 0.07 0.56 1.13 -0.79 -3.11 117.35 112.02 2cqi s TYR 50 Ca 0.67 0.28 0.02 0.00 -1.41 0.00 0.00 57.07 56.63 2cqi s TYR 50 Cb -0.16 0.14 -0.03 0.00 -1.10 0.00 0.00 41.96 40.81 2cqi s TYR 50 CO 0.57 -0.46 -0.07 0.00 -2.51 0.00 0.00 175.55 173.08 2cqi s PHE 52 N -2.64 3.22 -0.11 0.00 0.08 0.61 -0.49 117.98 118.65 2cqi s PHE 52 Ca 0.02 0.21 -0.01 0.00 0.12 0.00 0.00 56.93 57.28 2cqi s PHE 52 Cb -0.01 -1.77 0.03 0.00 -0.57 0.00 0.00 43.02 40.69 2cqi s PHE 52 CO -0.02 0.52 -0.06 0.08 -0.10 0.00 0.00 175.22 175.63 2cqi s VAL 53 N -1.02 0.90 -0.12 -0.44 1.01 -0.42 -1.74 120.40 118.58 2cqi s VAL 53 Ca 0.17 -0.21 -0.01 0.00 0.00 0.00 0.00 61.98 61.93 2cqi s VAL 53 Cb -0.12 -0.95 -0.02 0.00 0.00 0.00 0.00 36.38 35.29 2cqi s VAL 53 CO 0.07 0.34 -0.09 -0.70 0.00 0.00 0.00 175.10 174.72 2cqi s GLU 54 N 1.76 3.26 0.25 2.72 2.12 -0.81 -0.40 118.70 127.59 2cqi s GLU 54 Ca 0.05 -0.61 0.07 0.00 0.36 0.00 0.00 54.97 54.84 2cqi s GLU 54 Cb -0.13 -2.68 -0.03 0.00 0.26 0.00 0.00 34.13 31.55 2cqi s GLU 54 CO -0.08 0.35 0.22 -0.06 -0.54 0.00 0.00 175.26 175.16 2cqi s PHE 55 N 0.01 3.18 0.18 5.30 0.08 0.85 0.17 117.98 127.75 2cqi s PHE 55 Ca -0.02 -0.09 -0.04 0.00 0.12 0.00 0.00 56.93 56.90 2cqi s PHE 55 Cb -0.14 -1.44 0.09 0.00 -0.57 0.00 0.00 43.02 40.96 2cqi s PHE 55 CO 0.03 0.51 1.49 1.88 -0.10 0.00 0.00 175.22 179.03 2cqi h TYR 56 N 1.48 0.74 -1.98 0.36 -1.99 -1.85 -3.42 116.97 110.30 2cqi h TYR 56 Ca -0.49 -0.26 -0.61 0.00 2.00 0.00 0.00 58.73 59.37 2cqi h TYR 56 Cb 1.24 -0.14 -0.13 0.00 2.00 0.00 0.00 36.73 39.70 2cqi h TYR 56 CO 0.54 1.01 -0.68 -1.21 -0.00 0.00 0.00 178.16 177.81 2cqi s GLU 57 N -4.01 1.86 0.13 4.88 0.41 -1.26 -5.05 118.70 115.66 2cqi s GLU 57 Ca -0.08 -1.86 -0.07 0.00 -0.41 0.00 0.00 54.97 52.55 2cqi s GLU 57 Cb 0.11 -1.77 -0.07 0.00 -1.78 0.00 0.00 34.13 30.62 2cqi s GLU 57 CO 0.85 0.18 1.34 1.25 -0.49 0.00 0.00 175.26 178.38 2cqi h HIS 58 N 2.02 0.81 -0.71 1.61 -0.00 -1.88 -3.07 115.15 113.92 2cqi h HIS 58 Ca -0.42 -0.38 0.00 0.00 -0.00 0.00 0.00 60.37 59.57 2cqi h HIS 58 Cb 1.25 -0.12 -0.03 0.00 -0.00 0.00 0.00 27.41 28.51 2cqi h HIS 58 CO 0.76 1.18 0.45 0.07 -0.00 0.00 0.00 177.93 180.39 2cqi h ARG 59 N 0.39 0.95 -0.29 5.26 0.11 -1.97 -1.67 114.38 117.16 2cqi h ARG 59 Ca -0.06 -0.07 -0.00 0.00 0.10 0.00 0.00 59.98 59.95 2cqi h ARG 59 Cb 1.42 -0.21 -0.01 0.00 1.11 0.00 0.00 29.97 32.28 2cqi h ARG 59 CO 0.15 0.65 0.16 -0.44 0.10 0.00 0.00 179.97 180.59 2cqi h ASP 60 N 0.96 0.36 -0.73 0.08 3.32 -1.97 0.12 116.42 118.57 2cqi h ASP 60 Ca 0.26 -0.08 0.02 0.00 0.02 0.00 0.00 57.03 57.25 2cqi h ASP 60 Cb -0.07 -0.09 -0.04 0.00 0.22 0.00 0.00 39.33 39.34 2cqi h ASP 60 CO -0.05 0.33 0.47 0.00 -1.72 0.00 0.00 179.24 178.27 2cqi h ALA 61 N 1.04 0.95 -0.35 3.45 0.00 -1.39 0.20 119.26 123.16 2cqi h ALA 61 Ca 0.10 -0.03 -0.12 0.00 0.00 0.00 0.00 54.91 54.86 2cqi h ALA 61 Cb 0.05 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.58 2cqi h ALA 61 CO -0.02 0.28 -0.24 0.00 0.00 0.00 0.00 179.25 179.27 2cqi h ALA 62 N 1.30 0.49 -0.24 0.00 0.00 -1.04 0.12 119.26 119.89 2cqi h ALA 62 Ca 0.29 -0.39 -0.03 0.00 0.00 0.00 0.00 54.91 54.79 2cqi h ALA 62 Cb -0.02 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 2cqi h ALA 62 CO -0.09 0.48 0.05 0.00 0.00 0.00 0.00 179.25 179.68 2cqi h ALA 63 N 0.76 0.31 -0.13 0.00 0.00 -0.38 -2.28 119.26 117.54 2cqi h ALA 63 Ca 0.07 -0.17 -0.14 0.00 0.00 0.00 0.00 54.91 54.67 2cqi h ALA 63 Cb 0.80 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.50 2cqi h ALA 63 CO 0.07 -0.02 -0.52 0.00 0.00 0.00 0.00 179.25 178.77 2cqi h ALA 64 N 0.86 0.87 0.11 0.00 0.00 -0.63 -1.87 119.26 118.59 2cqi h ALA 64 Ca 0.07 -0.49 -0.01 0.00 0.00 0.00 0.00 54.91 54.49 2cqi h ALA 64 Cb 0.30 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.00 2cqi h ALA 64 CO 0.00 0.68 -0.05 1.25 0.00 0.00 0.00 179.25 181.12 2cqi h LEU 65 N 0.29 -0.13 -0.40 0.00 5.85 -0.63 0.59 115.31 120.88 2cqi h LEU 65 Ca 0.01 -0.00 -0.10 0.00 0.84 0.00 0.00 57.88 58.62 2cqi h LEU 65 Cb 1.01 0.03 -0.01 0.00 0.37 0.00 0.00 40.66 42.06 2cqi h LEU 65 CO 0.09 -0.08 -0.14 0.00 -0.34 0.00 0.00 178.44 177.96 2cqi h ALA 66 N 0.73 0.56 -0.32 1.25 0.00 -1.42 1.54 119.26 121.59 2cqi h ALA 66 Ca -0.02 -0.34 -0.08 0.00 0.00 0.00 0.00 54.91 54.47 2cqi h ALA 66 Cb 0.12 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 2cqi h ALA 66 CO 0.03 0.47 -0.16 0.00 0.00 0.00 0.00 179.25 179.58 2cqi h ALA 67 N 0.83 1.14 0.00 0.00 0.00 -1.20 -2.80 119.26 117.22 2cqi h ALA 67 Ca 0.10 -0.30 0.00 0.00 0.00 0.00 0.00 54.91 54.70 2cqi h ALA 67 Cb 0.69 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.33 2cqi h ALA 67 CO 0.05 0.54 -0.89 -1.33 0.00 0.00 0.00 179.25 177.62 2cqi n MET 68 N -4.17 0.09 -1.57 0.00 2.81 0.20 -4.69 117.12 109.80 2cqi n MET 68 Ca 0.00 -0.01 -0.41 0.00 -1.81 0.00 0.00 57.70 55.48 2cqi n MET 68 Cb 0.36 -1.52 -0.04 0.00 -0.71 0.00 0.00 33.22 31.31 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 -1.63 2.74 -2.41 7.83 2.85 0.52 -1.61 115.26 123.55 2cqi n ASN 69 Ca 0.04 -0.09 -0.16 0.00 -0.11 0.00 0.00 54.58 54.26 2cqi n ASN 69 Cb 0.36 -1.54 0.04 0.00 1.24 0.00 0.00 39.78 39.89 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 5.94 -0.06 3.87 8.20 0.00 0.29 -4.86 105.19 118.57 2cqi n GLY 70 Ca 0.34 -0.09 -0.31 0.00 0.00 0.00 0.00 46.02 45.96 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 -5.71 3.82 -0.33 1.61 3.52 -0.64 -4.70 118.95 116.53 2cqi s ARG 71 Ca 0.34 0.56 -0.21 0.00 -0.13 0.00 0.00 55.73 56.29 2cqi s ARG 71 Cb -0.15 -2.35 -0.00 0.00 -1.56 0.00 0.00 34.95 30.88 2cqi s ARG 71 CO 0.42 -0.06 0.65 0.15 -0.81 0.00 0.00 175.30 175.65 2cqi s LYS 72 N -3.81 3.80 -0.07 5.12 -0.14 -1.26 0.00 119.74 123.38 2cqi s LYS 72 Ca 0.53 0.21 0.00 0.00 -1.36 0.00 0.00 55.97 55.35 2cqi s LYS 72 Cb -0.10 -3.77 0.02 0.00 -1.68 0.00 0.00 37.83 32.30 2cqi s LYS 72 CO 0.30 -0.67 -0.05 0.42 -0.76 0.00 0.00 175.35 174.60 2cqi s ILE 73 N 2.70 0.65 -1.74 2.17 1.01 -0.45 -4.77 121.20 120.76 2cqi s ILE 73 Ca 0.26 -0.12 0.00 0.00 0.00 0.00 0.00 60.65 60.79 2cqi s ILE 73 Cb -0.15 -0.70 0.00 0.00 0.01 0.00 0.00 42.46 41.63 2cqi s ILE 73 CO 0.13 0.28 0.00 0.18 0.00 0.00 0.00 174.94 175.53 2cqi n LEU 74 N 4.52 -1.56 0.00 2.97 4.77 -1.26 -0.21 117.00 126.23 2cqi n LEU 74 Ca -0.17 0.22 0.00 0.00 -0.03 0.00 0.00 56.01 56.03 2cqi n LEU 74 Cb 0.51 -2.66 0.00 0.00 -2.33 0.00 0.00 43.42 38.93 2cqi n LEU 74 CO 0.18 -0.53 0.00 0.61 -1.33 0.00 0.00 177.39 176.32 2cqi n GLY 75 N -0.69 1.79 3.39 -0.72 0.00 -1.26 -5.01 105.19 102.68 2cqi n GLY 75 Ca -0.20 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.47 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 -0.36 3.49 -0.15 1.61 2.20 0.70 -5.08 119.74 122.16 2cqi s LYS 76 Ca 0.00 -0.59 -0.29 0.00 -0.36 0.00 0.00 55.97 54.73 2cqi s LYS 76 Cb 0.00 -2.95 -0.02 0.00 -1.51 0.00 0.00 37.83 33.35 2cqi s LYS 76 CO 0.00 0.00 1.33 -2.00 -0.36 0.00 0.00 175.35 174.32 2cqi s GLU 77 N 0.98 4.22 -0.08 4.03 2.12 -1.26 -1.34 118.70 127.38 2cqi s GLU 77 Ca 0.00 1.75 -0.15 0.00 0.36 0.00 0.00 54.97 56.93 2cqi s GLU 77 Cb -0.15 -3.81 -0.05 0.00 0.26 0.00 0.00 34.13 30.39 2cqi s GLU 77 CO 0.01 -0.74 0.39 0.14 -0.54 0.00 0.00 175.26 174.52 2cqi s VAL 78 N 3.61 5.16 -0.25 3.70 -7.23 0.10 -4.74 120.40 120.74 2cqi s VAL 78 Ca 0.58 0.78 -0.11 0.00 -1.81 0.00 0.00 61.98 61.42 2cqi s VAL 78 Cb -0.24 -3.71 -0.05 0.00 0.56 0.00 0.00 36.38 32.94 2cqi s VAL 78 CO 0.17 0.46 0.21 -1.59 -0.31 0.00 0.00 175.10 174.05 2cqi s LYS 79 N -0.23 4.03 -0.12 4.82 -2.85 0.45 -0.55 119.74 125.29 2cqi s LYS 79 Ca 0.22 -0.22 0.02 0.00 -1.00 0.00 0.00 55.97 54.99 2cqi s LYS 79 Cb -0.15 -3.59 -0.01 0.00 -2.06 0.00 0.00 37.83 32.02 2cqi s LYS 79 CO 0.10 -0.06 -0.18 0.08 0.10 0.00 0.00 175.35 175.39 2cqi s VAL 80 N 1.40 2.53 0.16 1.79 1.01 -1.26 -0.38 120.40 125.66 2cqi s VAL 80 Ca 0.09 -0.84 -0.04 0.00 0.00 0.00 0.00 61.98 61.19 2cqi s VAL 80 Cb -0.15 -2.03 -0.03 0.00 0.00 0.00 0.00 36.38 34.18 2cqi s VAL 80 CO 0.07 0.54 0.16 0.21 0.00 0.00 0.00 175.10 176.08 2cqi s ASN 81 N 0.43 0.18 -0.07 3.32 2.47 -0.71 -4.62 114.94 115.93 2cqi s ASN 81 Ca -0.13 -1.16 -0.30 0.00 0.42 0.00 0.00 52.86 51.69 2cqi s ASN 81 Cb -0.17 0.37 -0.05 0.00 -1.45 0.00 0.00 41.25 39.96 2cqi s ASN 81 CO 0.06 -0.82 1.56 0.26 -3.72 0.00 0.00 177.10 174.43 2cqi s TRP 82 N -4.06 2.21 0.79 0.43 0.52 -1.26 -0.10 118.94 117.47 2cqi s TRP 82 Ca 0.26 0.40 -0.12 0.00 0.02 0.00 0.00 56.10 56.67 2cqi s TRP 82 Cb 0.06 -3.82 0.07 0.00 -1.15 0.00 0.00 33.47 28.63 2cqi s TRP 82 CO 0.05 -3.32 1.16 0.00 0.02 0.00 0.00 176.95 174.85 2cqi s ALA 83 N 3.82 2.71 -0.05 0.98 0.00 -0.91 -4.78 121.76 123.54 2cqi s ALA 83 Ca 0.69 -0.59 0.05 0.00 0.00 0.00 0.00 51.96 52.11 2cqi s ALA 83 Cb -0.31 -2.96 -0.02 0.00 0.00 0.00 0.00 23.12 19.83 2cqi s ALA 83 CO 0.26 -1.56 -0.20 -0.08 0.00 0.00 0.00 175.76 174.18 2cqi s THR 84 N -3.53 2.50 0.58 0.00 -1.32 -1.26 -4.89 115.64 107.72 2cqi s THR 84 Ca 0.61 -0.92 -0.17 0.00 -1.21 0.00 0.00 61.69 59.99 2cqi s THR 84 Cb -0.11 -1.94 -0.04 0.00 -1.51 0.00 0.00 72.50 68.90 2cqi s THR 84 CO 0.49 0.58 1.09 0.42 -2.21 0.00 0.00 174.62 174.99 2cqi s THR 85 N -0.44 3.42 -0.24 5.08 -4.23 -1.26 -4.93 115.64 113.05 2cqi s THR 85 Ca 0.05 0.77 0.28 0.00 -1.18 0.00 0.00 61.69 61.61 2cqi s THR 85 Cb -0.12 -3.28 0.31 0.00 1.34 0.00 0.00 72.50 70.75 2cqi s THR 85 CO 0.01 -0.30 1.83 1.55 -0.54 0.00 0.00 174.62 177.17 2cqi h PRO 86 N 0.76 0.00 -4.99 3.99 0.13 -2.08 -3.40 132.00 126.41 2cqi h PRO 86 Ca -0.48 0.00 -0.67 0.00 -0.87 0.00 0.00 66.00 63.98 2cqi h PRO 86 Cb 1.24 0.00 -0.36 0.00 0.13 0.00 0.00 31.00 32.01 2cqi h PRO 86 CO 0.57 0.00 -0.84 0.45 -0.23 0.00 0.00 178.00 177.95 2cqi s SER 87 N -4.81 3.59 0.17 1.44 0.15 -1.26 -5.11 113.70 107.88 2cqi s SER 87 Ca 0.03 -0.91 -0.20 0.00 0.70 0.00 0.00 55.95 55.56 2cqi s SER 87 Cb 0.09 -1.50 -0.08 0.00 -1.71 0.00 0.00 66.02 62.82 2cqi s SER 87 CO 0.45 -0.07 0.68 -0.55 1.20 0.00 0.00 173.24 174.95 2cqi s SER 88 N 1.22 7.10 -0.22 5.45 0.15 -1.26 -5.04 113.70 121.10 2cqi s SER 88 Ca 0.00 1.40 -0.24 0.00 0.70 0.00 0.00 55.95 57.81 2cqi s SER 88 Cb -0.15 -2.41 -0.01 0.00 -1.71 0.00 0.00 66.02 61.74 2cqi s SER 88 CO -0.10 0.13 0.80 -1.10 1.20 0.00 0.00 173.24 174.16 2cqi s GLN 89 N -1.63 4.20 0.70 5.44 -1.52 -1.26 -5.05 119.66 120.55 2cqi s GLN 89 Ca 0.38 0.90 -0.07 0.00 -1.95 0.00 0.00 55.36 54.62 2cqi s GLN 89 Cb -0.18 -3.62 0.06 0.00 -0.22 0.00 0.00 33.01 29.04 2cqi s GLN 89 CO 0.21 -0.45 1.02 -1.59 -0.25 0.00 0.00 175.29 174.24 2cqi s LYS 90 N 2.59 2.25 0.20 2.91 -2.85 -1.26 -5.10 119.74 118.49 2cqi s LYS 90 Ca 0.34 -0.18 0.10 0.00 -1.00 0.00 0.00 55.97 55.24 2cqi s LYS 90 Cb -0.16 -2.15 -0.04 0.00 -2.06 0.00 0.00 37.83 33.42 2cqi s LYS 90 CO 0.09 -1.22 -0.15 -1.54 0.10 0.00 0.00 175.35 172.62 2cqi s SER 91 N -4.50 3.91 0.00 0.03 1.04 -1.26 -5.09 113.70 107.83 2cqi s SER 91 Ca 0.60 -0.74 0.00 0.00 0.48 0.00 0.00 55.95 56.29 2cqi s SER 91 Cb -0.11 -0.52 0.00 0.00 0.10 0.00 0.00 66.02 65.50 2cqi s SER 91 CO 0.45 0.10 0.00 0.61 0.98 0.00 0.00 173.24 175.38 2cqi n GLY 92 N -0.02 3.55 0.00 7.32 0.00 -1.26 -4.84 105.19 109.94 2cqi n GLY 92 Ca -0.10 -1.62 0.07 0.00 0.00 0.00 0.00 46.02 44.36 2cqi n GLY 92 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2cqi n PRO 93 N -0.68 0.49 -3.29 1.61 -0.04 -1.26 -4.86 135.00 126.98 2cqi n PRO 93 Ca 0.00 0.00 -0.15 0.00 -0.04 0.00 0.00 63.50 63.31 2cqi n PRO 93 Cb 0.00 -1.44 0.08 0.00 -0.04 0.00 0.00 33.50 32.10 2cqi n PRO 93 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 2cqi n SER 94 N -0.94 -4.05 -3.88 3.54 7.64 -1.26 -5.01 113.62 109.66 2cqi n SER 94 Ca 0.10 -0.63 -0.30 0.00 1.01 0.00 0.00 58.87 59.05 2cqi n SER 94 Cb 0.05 -4.99 -0.15 0.00 -1.01 0.00 0.00 64.21 58.11 2cqi n SER 94 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 2cqi s SER 95 N -3.88 4.00 0.00 6.43 0.15 -1.26 -5.30 113.70 113.84 2cqi s SER 95 Ca 0.20 -1.46 0.28 0.00 0.70 0.00 0.00 55.95 55.67 2cqi s SER 95 Cb -0.03 -1.14 1.64 0.00 -1.71 0.00 0.00 66.02 64.79 2cqi s SER 95 CO 0.71 -0.32 1.99 0.61 1.20 0.00 0.00 173.24 177.43