#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 -0.06 -0.26 1.61 1.04 -1.26 -5.17 113.70 109.61 2cqi s SER -5 Ca 0.00 -0.41 -0.12 0.00 0.48 0.00 0.00 55.95 55.90 2cqi s SER -5 Cb 0.00 0.37 0.09 0.00 0.10 0.00 0.00 66.02 66.58 2cqi s SER -5 CO 0.00 -0.71 0.59 -0.44 0.98 0.00 0.00 173.24 173.67 2cqi s SER -4 N -3.24 -0.84 0.00 7.02 0.01 -1.26 -5.09 113.70 110.30 2cqi s SER -4 Ca 0.19 1.36 0.00 0.00 1.31 0.00 0.00 55.95 58.81 2cqi s SER -4 Cb -0.00 1.57 0.00 0.00 0.21 0.00 0.00 66.02 67.80 2cqi s SER -4 CO 0.02 -0.23 0.00 0.61 0.41 0.00 0.00 173.24 174.05 2cqi n GLY -3 N 4.82 0.01 2.97 3.44 0.00 -1.26 -5.07 105.19 110.09 2cqi n GLY -3 Ca -0.16 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.56 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 -3.64 3.29 0.28 1.61 0.01 -1.26 -5.13 113.70 108.86 2cqi s SER -2 Ca 0.00 -0.85 0.06 0.00 1.31 0.00 0.00 55.95 56.47 2cqi s SER -2 Cb 0.00 -1.16 -0.03 0.00 0.21 0.00 0.00 66.02 65.04 2cqi s SER -2 CO 0.00 -0.16 0.32 -0.55 0.41 0.00 0.00 173.24 173.26 2cqi s SER -1 N 1.45 5.85 0.00 2.44 0.15 -1.26 -5.10 113.70 117.23 2cqi s SER -1 Ca -0.01 -0.17 0.00 0.00 0.70 0.00 0.00 55.95 56.47 2cqi s SER -1 Cb -0.16 -1.46 0.00 0.00 -1.71 0.00 0.00 66.02 62.69 2cqi s SER -1 CO -0.08 -0.17 0.00 0.61 1.20 0.00 0.00 173.24 174.80 2cqi n GLY 0 N -1.38 2.96 3.64 9.45 0.00 -1.26 -5.18 105.19 113.42 2cqi n GLY 0 Ca -0.06 0.09 -0.10 0.00 0.00 0.00 0.00 46.02 45.95 2cqi n GLY 0 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 2cqi s MET 1 N -0.41 0.57 -0.72 1.61 0.00 -1.26 -5.11 119.30 113.98 2cqi s MET 1 Ca 0.00 0.68 -0.07 0.00 0.00 0.00 0.00 55.69 56.30 2cqi s MET 1 Cb 0.00 0.28 0.19 0.00 0.00 0.00 0.00 34.83 35.30 2cqi s MET 1 CO 0.00 -0.07 0.58 -1.64 0.00 0.00 0.00 175.02 173.89 2cqi s MET 2 N 0.26 3.01 -0.08 3.16 1.00 -1.26 -5.06 119.30 120.33 2cqi s MET 2 Ca 0.03 -2.53 -0.13 0.00 0.00 0.00 0.00 55.69 53.05 2cqi s MET 2 Cb -0.05 -4.02 -0.05 0.00 0.00 0.00 0.00 34.83 30.71 2cqi s MET 2 CO -0.05 -1.22 0.34 -2.00 0.00 0.00 0.00 175.02 172.08 2cqi s GLU 3 N -0.02 3.98 -0.97 2.03 2.56 -1.26 -5.04 118.70 119.99 2cqi s GLU 3 Ca 0.18 0.23 -0.07 0.00 0.00 0.00 0.00 54.97 55.30 2cqi s GLU 3 Cb -0.16 -3.30 0.24 0.00 2.00 0.00 0.00 34.13 32.92 2cqi s GLU 3 CO -0.06 0.51 0.92 -0.51 -0.56 0.00 0.00 175.26 175.56 2cqi s ASP 4 N -0.43 6.71 -0.59 -1.70 1.11 -1.26 -4.92 116.67 115.60 2cqi s ASP 4 Ca 0.20 -3.44 0.05 0.00 0.18 0.00 0.00 52.55 49.54 2cqi s ASP 4 Cb -0.15 -2.10 0.20 0.00 1.07 0.00 0.00 42.92 41.95 2cqi s ASP 4 CO 0.09 -0.31 0.53 -0.90 1.18 0.00 0.00 175.17 175.76 2cqi n ASP 5 N 2.85 2.10 -3.87 0.27 5.75 -1.26 -4.94 116.55 117.44 2cqi n ASP 5 Ca 0.20 -3.03 -0.31 0.00 -0.01 0.00 0.00 54.79 51.65 2cqi n ASP 5 Cb 0.40 -0.68 0.01 0.00 -1.03 0.00 0.00 41.12 39.82 2cqi n ASP 5 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 2cqi n GLY 6 N 1.80 -0.68 3.39 6.12 0.00 -1.26 -4.72 105.19 109.85 2cqi n GLY 6 Ca 0.25 0.28 -0.44 0.00 0.00 0.00 0.00 46.02 46.11 2cqi n GLY 6 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2cqi n GLN 7 N -3.52 0.22 -2.24 1.61 10.64 -1.26 -4.86 117.38 117.98 2cqi n GLN 7 Ca -0.11 0.08 -0.41 0.00 -1.83 0.00 0.00 57.00 54.72 2cqi n GLN 7 Cb 0.43 -1.17 -0.03 0.00 -0.86 0.00 0.00 30.24 28.61 2cqi n GLN 7 CO 0.00 0.00 0.00 -1.25 -1.83 0.00 0.00 177.06 173.98 2cqi s PRO 8 N -1.16 4.42 0.00 2.61 0.04 -1.26 -4.92 135.00 134.72 2cqi s PRO 8 Ca 0.62 2.04 0.00 0.00 0.04 0.00 0.00 61.00 63.70 2cqi s PRO 8 Cb -0.75 -3.18 0.00 0.00 0.04 0.00 0.00 34.50 30.62 2cqi s PRO 8 CO 0.59 -0.18 0.64 0.54 0.04 0.00 0.00 177.00 178.63 2cqi n ARG 9 N 2.16 1.01 -4.98 4.56 1.74 -1.26 -4.63 116.66 115.26 2cqi n ARG 9 Ca 0.04 -0.82 -0.32 0.00 -0.77 0.00 0.00 57.85 55.98 2cqi n ARG 9 Cb 0.43 -0.70 -0.14 0.00 -1.02 0.00 0.00 32.46 31.03 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 -0.35 2.81 -0.03 0.55 2.01 -1.26 -0.16 115.64 119.20 2cqi s THR 10 Ca 0.00 -0.81 0.03 0.00 0.31 0.00 0.00 61.69 61.22 2cqi s THR 10 Cb 0.00 -2.08 0.00 0.00 0.01 0.00 0.00 72.50 70.43 2cqi s THR 10 CO 0.00 0.58 -0.12 -0.76 -0.69 0.00 0.00 174.62 173.63 2cqi s LEU 11 N -0.55 1.82 -0.19 4.42 1.43 0.85 -1.78 118.68 124.68 2cqi s LEU 11 Ca 0.08 -0.24 -0.17 0.00 -1.03 0.00 0.00 54.13 52.76 2cqi s LEU 11 Cb -0.11 -0.70 -0.04 0.00 0.03 0.00 0.00 46.19 45.37 2cqi s LEU 11 CO 0.01 0.09 0.46 -0.47 0.23 0.00 0.00 176.35 176.68 2cqi s TYR 12 N 0.16 3.39 -0.24 0.29 6.14 0.11 -0.42 117.35 126.78 2cqi s TYR 12 Ca -0.04 0.73 -0.06 0.00 0.64 0.00 0.00 57.07 58.34 2cqi s TYR 12 Cb -0.10 -2.59 -0.02 0.00 0.42 0.00 0.00 41.96 39.67 2cqi s TYR 12 CO 0.01 -0.02 0.04 0.08 0.64 0.00 0.00 175.55 176.30 2cqi s VAL 13 N 1.35 4.02 0.39 3.14 1.01 0.12 -1.96 120.40 128.47 2cqi s VAL 13 Ca 0.22 -0.29 0.05 0.00 0.00 0.00 0.00 61.98 61.96 2cqi s VAL 13 Cb -0.15 -2.88 -0.06 0.00 0.00 0.00 0.00 36.38 33.29 2cqi s VAL 13 CO 0.09 0.35 0.04 -0.83 0.00 0.00 0.00 175.10 174.75 2cqi s GLY 14 N 1.57 2.40 -1.01 4.51 0.00 0.59 -0.58 107.32 114.80 2cqi s GLY 14 Ca 0.06 -1.88 -0.02 0.00 0.00 0.00 0.00 44.72 42.89 2cqi s GLY 14 CO 0.02 -1.97 0.85 -2.01 0.00 0.00 0.00 173.10 169.99 2cqi n ASN 15 N -0.92 -2.92 -4.75 1.64 5.15 -1.20 -0.77 115.26 111.48 2cqi n ASN 15 Ca -0.06 -0.49 -0.37 0.00 -0.60 0.00 0.00 54.58 53.07 2cqi n ASN 15 Cb 0.67 -4.25 -0.07 0.00 -0.53 0.00 0.00 39.78 35.60 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 -5.70 4.28 1.10 1.20 1.43 -1.20 -4.08 118.68 115.71 2cqi s LEU 16 Ca 0.12 0.57 -0.13 0.00 -1.03 0.00 0.00 54.13 53.66 2cqi s LEU 16 Cb -0.05 -2.39 0.22 0.00 0.03 0.00 0.00 46.19 44.00 2cqi s LEU 16 CO 0.59 0.15 0.88 -0.24 0.23 0.00 0.00 176.35 177.96 2cqi n SER 17 N 3.24 -1.37 0.28 2.29 2.88 -1.26 -4.02 113.62 115.66 2cqi n SER 17 Ca -0.13 0.01 0.17 0.00 -1.33 0.00 0.00 58.87 57.59 2cqi n SER 17 Cb 0.52 -1.27 0.67 0.00 -0.75 0.00 0.00 64.21 63.38 2cqi n SER 17 CO 0.00 0.00 0.00 0.03 -1.23 0.00 0.00 175.04 173.84 2cqi h ARG 18 N -2.37 0.00 0.00 -1.46 3.08 -1.99 -2.69 114.38 108.95 2cqi h ARG 18 Ca -0.55 0.00 -0.17 0.00 0.07 0.00 0.00 59.98 59.33 2cqi h ARG 18 Cb 1.32 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 31.34 2cqi h ARG 18 CO 0.45 0.00 -0.98 -0.44 -1.07 0.00 0.00 179.97 177.93 2cqi h ASP 19 N 0.00 0.00 -2.69 7.04 3.32 -1.98 -3.46 116.42 118.64 2cqi h ASP 19 Ca 0.00 0.00 -0.60 0.00 0.02 0.00 0.00 57.03 56.45 2cqi h ASP 19 Cb 0.53 0.00 0.11 0.00 0.22 0.00 0.00 39.33 40.19 2cqi h ASP 19 CO 0.00 0.71 0.21 0.52 -1.72 0.00 0.00 179.24 178.96 2cqi n VAL 20 N -3.16 2.03 -4.17 -1.35 0.31 -1.02 -5.00 118.33 105.97 2cqi n VAL 20 Ca -0.03 -0.50 -0.11 0.00 -0.01 0.00 0.00 64.34 63.69 2cqi n VAL 20 Cb 0.85 -1.13 -0.10 0.00 -0.91 0.00 0.00 33.84 32.55 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 -1.09 0.71 0.22 2.52 -4.23 -1.26 -4.96 115.64 107.55 2cqi s THR 21 Ca 0.58 -1.91 -0.08 0.00 -1.18 0.00 0.00 61.69 59.11 2cqi s THR 21 Cb -0.66 -1.65 0.17 0.00 1.34 0.00 0.00 72.50 71.70 2cqi s THR 21 CO 0.60 -0.85 1.76 -0.08 -0.54 0.00 0.00 174.62 175.51 2cqi h GLU 22 N 3.02 0.49 -0.50 3.99 4.22 -1.96 -0.76 114.58 123.08 2cqi h GLU 22 Ca -0.35 -0.03 -0.08 0.00 0.08 0.00 0.00 59.36 58.97 2cqi h GLU 22 Cb 1.17 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 30.29 2cqi h GLU 22 CO 0.64 0.32 -0.02 0.28 -2.18 0.00 0.00 179.01 178.05 2cqi h VAL 23 N 0.51 1.25 0.09 0.32 2.07 -1.97 -2.27 116.25 116.26 2cqi h VAL 23 Ca 0.34 -1.07 -0.00 0.00 0.82 0.00 0.00 66.70 66.78 2cqi h VAL 23 Cb 0.39 0.89 0.00 0.00 -1.52 0.00 0.00 31.29 31.06 2cqi h VAL 23 CO -0.29 0.38 -0.05 0.25 0.02 0.00 0.00 177.57 177.88 2cqi h LEU 24 N 0.78 -0.11 -0.41 2.57 6.46 -1.62 -1.44 115.31 121.55 2cqi h LEU 24 Ca 0.15 -0.10 0.03 0.00 -0.12 0.00 0.00 57.88 57.84 2cqi h LEU 24 Cb 0.50 0.03 -0.03 0.00 -0.73 0.00 0.00 40.66 40.43 2cqi h LEU 24 CO 0.03 0.03 0.21 0.40 -0.62 0.00 0.00 178.44 178.48 2cqi h ILE 25 N -0.24 0.98 -0.24 4.05 1.08 -1.13 -1.50 117.51 120.52 2cqi h ILE 25 Ca -0.01 -0.15 -0.00 0.00 -0.39 0.00 0.00 64.86 64.31 2cqi h ILE 25 Cb 0.20 0.52 -0.01 0.00 -3.07 0.00 0.00 36.82 34.46 2cqi h ILE 25 CO 0.02 0.08 0.15 -0.07 -0.69 0.00 0.00 178.15 177.64 2cqi h LEU 26 N 0.42 0.27 -0.06 1.44 3.38 -1.30 0.21 115.31 119.67 2cqi h LEU 26 Ca 0.17 -0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.12 2cqi h LEU 26 Cb 0.07 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 40.75 2cqi h LEU 26 CO -0.12 0.21 -0.03 1.56 0.09 0.00 0.00 178.44 180.16 2cqi h GLN 27 N 0.32 0.12 -0.32 1.13 1.08 -0.28 0.47 115.11 117.64 2cqi h GLN 27 Ca 0.09 -0.05 -0.04 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 27.39 2cqi h GLN 27 CO -0.02 0.49 0.03 -0.07 -0.95 0.00 0.00 178.83 178.31 2cqi h LEU 28 N -0.25 0.53 -0.61 1.46 3.38 -0.96 -2.73 115.31 116.12 2cqi h LEU 28 Ca 0.01 -0.28 -0.14 0.00 0.09 0.00 0.00 57.88 57.56 2cqi h LEU 28 Cb 0.45 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.05 2cqi h LEU 28 CO 0.01 0.69 -0.45 -0.26 0.09 0.00 0.00 178.44 178.51 2cqi h PHE 29 N 0.36 0.69 -0.78 1.13 -1.00 -1.00 -3.04 116.94 113.30 2cqi h PHE 29 Ca 0.09 -0.22 0.05 0.00 2.81 0.00 0.00 57.97 60.71 2cqi h PHE 29 Cb 0.40 -0.14 -0.05 0.00 3.61 0.00 0.00 35.95 39.77 2cqi h PHE 29 CO 0.03 0.92 0.51 1.03 -1.61 0.00 0.00 178.31 179.20 2cqi h SER 30 N 0.46 0.78 -0.71 2.17 0.87 0.07 -0.98 113.55 116.21 2cqi h SER 30 Ca 0.03 -0.00 0.15 0.00 -1.23 0.00 0.00 61.79 60.74 2cqi h SER 30 Cb 0.97 -0.17 -0.04 0.00 -0.44 0.00 0.00 62.40 62.72 2cqi h SER 30 CO 0.09 0.52 0.48 1.56 -0.53 0.00 0.00 176.83 178.94 2cqi h GLN 31 N 0.89 0.31 0.00 2.24 4.20 -1.36 -2.69 115.11 118.70 2cqi h GLN 31 Ca 0.33 -0.02 -0.05 0.00 0.06 0.00 0.00 58.65 58.97 2cqi h GLN 31 Cb 0.16 -0.07 -0.01 0.00 0.30 0.00 0.00 27.48 27.86 2cqi h GLN 31 CO -0.11 0.21 -0.30 0.82 -0.67 0.00 0.00 178.83 178.79 2cqi h ILE 32 N 0.32 1.14 -3.15 2.54 2.04 -1.33 -3.50 117.51 115.58 2cqi h ILE 32 Ca 0.34 -1.96 -0.01 0.00 1.00 0.00 0.00 64.86 64.23 2cqi h ILE 32 Cb 0.89 2.26 -0.03 0.00 -0.74 0.00 0.00 36.82 39.20 2cqi h ILE 32 CO -0.09 0.39 0.19 -0.83 0.00 0.00 0.00 178.15 177.80 2cqi s GLY 33 N -4.22 0.31 0.05 5.37 0.00 -0.81 -5.00 107.32 103.01 2cqi s GLY 33 Ca -0.17 -0.67 -0.31 0.00 0.00 0.00 0.00 44.72 43.57 2cqi s GLY 33 CO 0.50 -0.32 1.40 2.56 0.00 0.00 0.00 173.10 177.25 2cqi s PRO 34 N -3.07 4.30 -0.32 2.90 0.04 -1.26 -3.83 135.00 133.75 2cqi s PRO 34 Ca 0.16 2.02 -0.12 0.00 0.04 0.00 0.00 61.00 63.10 2cqi s PRO 34 Cb -0.05 -3.44 -0.02 0.00 0.04 0.00 0.00 34.50 31.03 2cqi s PRO 34 CO 0.10 -0.52 0.21 0.00 0.04 0.00 0.00 177.00 176.84 2cqi h LYS 36 N 8.44 -0.11 -1.70 0.00 3.64 0.06 -3.46 116.57 123.44 2cqi h LYS 36 Ca -0.32 0.01 0.06 0.00 -1.27 0.00 0.00 60.65 59.13 2cqi h LYS 36 Cb 1.16 0.03 -0.22 0.00 -0.41 0.00 0.00 32.23 32.79 2cqi h LYS 36 CO 0.62 -0.07 0.49 0.45 -2.27 0.00 0.00 179.45 178.66 2cqi s SER 37 N -5.10 -0.41 -0.06 4.20 0.15 -1.20 -5.03 113.70 106.25 2cqi s SER 37 Ca -0.14 0.41 0.03 0.00 0.70 0.00 0.00 55.95 56.94 2cqi s SER 37 Cb 0.09 0.34 0.01 0.00 -1.71 0.00 0.00 66.02 64.76 2cqi s SER 37 CO 0.67 -0.41 -0.13 0.00 1.20 0.00 0.00 173.24 174.58 2cqi s LYS 39 N 0.56 2.38 -0.30 0.00 2.20 -0.66 -4.93 119.74 118.97 2cqi s LYS 39 Ca -0.13 -1.26 -0.16 0.00 -0.36 0.00 0.00 55.97 54.07 2cqi s LYS 39 Cb -0.15 -2.84 -0.02 0.00 -1.51 0.00 0.00 37.83 33.30 2cqi s LYS 39 CO 0.03 -0.51 0.41 1.41 -0.36 0.00 0.00 175.35 176.34 2cqi s MET 40 N 1.14 3.82 -0.13 4.03 -2.45 -1.26 0.08 119.30 124.53 2cqi s MET 40 Ca -0.06 -0.10 -0.01 0.00 -1.25 0.00 0.00 55.69 54.27 2cqi s MET 40 Cb -0.19 -3.73 -0.02 0.00 1.25 0.00 0.00 34.83 32.15 2cqi s MET 40 CO -0.06 -0.42 -0.11 0.42 1.05 0.00 0.00 175.02 175.89 2cqi s ILE 41 N 2.14 3.22 -0.11 10.11 1.01 0.11 -4.96 121.20 132.73 2cqi s ILE 41 Ca 0.15 -0.60 0.19 0.00 0.00 0.00 0.00 60.65 60.39 2cqi s ILE 41 Cb -0.16 -2.36 0.43 0.00 0.01 0.00 0.00 42.46 40.38 2cqi s ILE 41 CO 0.11 0.52 1.19 0.35 0.00 0.00 0.00 174.94 177.11 2cqi n THR 42 N 3.49 1.08 -0.33 2.92 -2.24 -1.26 -1.27 114.28 116.67 2cqi n THR 42 Ca -0.18 -2.14 -0.04 0.00 -2.27 0.00 0.00 64.05 59.42 2cqi n THR 42 Cb 0.53 0.41 0.08 0.00 -2.10 0.00 0.00 70.33 69.25 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 1.08 1.21 -3.71 -0.78 4.11 -1.95 -3.25 114.58 111.30 2cqi h GLU 43 Ca -0.11 -0.13 -0.73 0.00 0.07 0.00 0.00 59.36 58.46 2cqi h GLU 43 Cb 1.47 -0.24 -0.09 0.00 0.50 0.00 0.00 28.75 30.39 2cqi h GLU 43 CO 0.08 0.87 2.65 0.72 0.07 0.00 0.00 179.01 183.40 2cqi n HIS 44 N -4.37 3.21 -0.16 2.06 8.25 -1.26 -4.77 115.22 118.18 2cqi n HIS 44 Ca 0.09 -2.89 -0.02 0.00 -0.26 0.00 0.00 57.72 54.64 2cqi n HIS 44 Cb 0.08 -2.27 0.06 0.00 1.12 0.00 0.00 29.99 28.99 2cqi n HIS 44 CO 0.00 0.00 0.00 1.79 0.64 0.00 0.00 176.34 178.77 2cqi h THR 45 N 3.82 0.66 -0.98 1.59 1.35 -1.93 -1.68 112.91 115.74 2cqi h THR 45 Ca 0.51 -0.06 0.29 0.00 -0.55 0.00 0.00 66.41 66.59 2cqi h THR 45 Cb 0.62 0.47 -0.18 0.00 -1.73 0.00 0.00 68.15 67.33 2cqi h THR 45 CO 1.76 0.03 0.08 -1.54 -0.25 0.00 0.00 175.52 175.60 2cqi n SER 46 N -5.17 -0.06 -4.78 5.36 3.41 -1.26 -4.45 113.62 106.66 2cqi n SER 46 Ca 0.06 1.66 -0.22 0.00 -0.26 0.00 0.00 58.87 60.10 2cqi n SER 46 Cb 0.26 -0.63 -0.05 0.00 -0.26 0.00 0.00 64.21 63.53 2cqi n SER 46 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 2cqi s ASN 47 N -4.95 4.84 0.44 4.04 -0.87 -0.63 -5.09 114.94 112.72 2cqi s ASN 47 Ca -0.12 -0.75 -0.24 0.00 -1.57 0.00 0.00 52.86 50.18 2cqi s ASN 47 Cb 0.29 -0.73 -0.09 0.00 -0.02 0.00 0.00 41.25 40.70 2cqi s ASN 47 CO 0.76 -0.40 1.13 -0.90 -2.57 0.00 0.00 177.10 175.13 2cqi n ASP 48 N -1.27 1.81 -4.36 -1.22 5.68 -1.26 -4.80 116.55 111.13 2cqi n ASP 48 Ca -0.02 1.04 -0.29 0.00 -0.50 0.00 0.00 54.79 55.03 2cqi n ASP 48 Cb 0.61 -1.43 0.20 0.00 -1.14 0.00 0.00 41.12 39.37 2cqi n ASP 48 CO 0.00 0.00 0.00 -2.16 -1.33 0.00 0.00 177.20 173.71 2cqi s PRO 49 N -2.20 -0.26 -0.08 0.11 0.04 -1.26 -4.68 135.00 126.67 2cqi s PRO 49 Ca 0.64 0.29 -0.15 0.00 0.04 0.00 0.00 61.00 61.81 2cqi s PRO 49 Cb -0.52 -1.68 0.03 0.00 0.04 0.00 0.00 34.50 32.38 2cqi s PRO 49 CO 0.56 -3.14 0.38 1.52 0.04 0.00 0.00 177.00 176.35 2cqi s TYR 50 N -2.97 -0.34 0.12 0.56 -0.85 -0.40 -3.27 117.35 110.20 2cqi s TYR 50 Ca 0.67 0.72 0.04 0.00 -0.52 0.00 0.00 57.07 57.99 2cqi s TYR 50 Cb -0.16 0.14 -0.04 0.00 0.38 0.00 0.00 41.96 42.29 2cqi s TYR 50 CO 0.57 -0.32 -0.10 0.00 -1.52 0.00 0.00 175.55 174.18 2cqi s PHE 52 N -2.75 3.21 -0.19 0.00 0.08 0.11 0.15 117.98 118.59 2cqi s PHE 52 Ca 0.10 0.23 0.00 0.00 0.12 0.00 0.00 56.93 57.38 2cqi s PHE 52 Cb -0.01 -1.80 0.04 0.00 -0.57 0.00 0.00 43.02 40.69 2cqi s PHE 52 CO 0.00 0.50 -0.08 0.08 -0.10 0.00 0.00 175.22 175.62 2cqi s VAL 53 N -0.92 1.46 -0.11 -0.44 1.01 0.43 -1.66 120.40 120.18 2cqi s VAL 53 Ca 0.14 -0.92 -0.02 0.00 0.00 0.00 0.00 61.98 61.18 2cqi s VAL 53 Cb -0.11 -1.60 -0.03 0.00 0.00 0.00 0.00 36.38 34.64 2cqi s VAL 53 CO 0.03 0.12 -0.04 -0.70 0.00 0.00 0.00 175.10 174.51 2cqi s GLU 54 N 1.47 3.22 0.30 2.72 2.12 -0.90 -0.10 118.70 127.53 2cqi s GLU 54 Ca -0.01 -0.50 0.09 0.00 0.36 0.00 0.00 54.97 54.90 2cqi s GLU 54 Cb -0.16 -2.79 -0.04 0.00 0.26 0.00 0.00 34.13 31.40 2cqi s GLU 54 CO -0.08 0.48 0.09 -0.06 -0.54 0.00 0.00 175.26 175.16 2cqi s PHE 55 N -0.30 2.75 0.08 5.30 0.40 0.78 0.76 117.98 127.74 2cqi s PHE 55 Ca 0.05 -0.29 -0.13 0.00 -0.60 0.00 0.00 56.93 55.95 2cqi s PHE 55 Cb -0.12 -1.45 -0.23 0.00 0.51 0.00 0.00 43.02 41.72 2cqi s PHE 55 CO 0.02 0.46 1.19 1.88 0.70 0.00 0.00 175.22 179.47 2cqi h TYR 56 N 1.66 1.03 -2.64 0.36 -1.99 -1.87 -3.43 116.97 110.08 2cqi h TYR 56 Ca -0.44 -0.57 -0.59 0.00 2.00 0.00 0.00 58.73 59.13 2cqi h TYR 56 Cb 1.25 -0.11 -0.11 0.00 2.00 0.00 0.00 36.73 39.75 2cqi h TYR 56 CO 0.64 1.40 -0.67 -1.21 -0.00 0.00 0.00 178.16 178.33 2cqi s GLU 57 N -3.28 2.28 0.17 4.88 0.41 -1.26 -5.04 118.70 116.85 2cqi s GLU 57 Ca -0.10 -1.27 -0.04 0.00 -0.41 0.00 0.00 54.97 53.16 2cqi s GLU 57 Cb 0.07 -2.23 0.04 0.00 -1.78 0.00 0.00 34.13 30.23 2cqi s GLU 57 CO 0.92 0.41 1.44 1.25 -0.49 0.00 0.00 175.26 178.79 2cqi h HIS 58 N 2.43 0.67 -0.80 1.61 -0.00 -1.89 -2.91 115.15 114.26 2cqi h HIS 58 Ca -0.46 -0.28 0.00 0.00 -0.00 0.00 0.00 60.37 59.63 2cqi h HIS 58 Cb 1.22 -0.11 -0.04 0.00 -0.00 0.00 0.00 27.41 28.48 2cqi h HIS 58 CO 0.65 1.04 0.50 0.07 -0.00 0.00 0.00 177.93 180.19 2cqi h ARG 59 N 0.36 1.07 -0.22 5.26 0.11 -1.96 -1.55 114.38 117.45 2cqi h ARG 59 Ca -0.02 -0.08 -0.03 0.00 0.10 0.00 0.00 59.98 59.94 2cqi h ARG 59 Cb 1.26 -0.23 -0.01 0.00 1.11 0.00 0.00 29.97 32.10 2cqi h ARG 59 CO 0.12 0.74 0.02 -0.44 0.10 0.00 0.00 179.97 180.51 2cqi h ASP 60 N 1.09 0.37 -0.66 0.08 3.32 -1.97 -0.59 116.42 118.07 2cqi h ASP 60 Ca 0.29 -0.29 0.05 0.00 0.02 0.00 0.00 57.03 57.11 2cqi h ASP 60 Cb -0.07 -0.10 -0.05 0.00 0.22 0.00 0.00 39.33 39.32 2cqi h ASP 60 CO -0.06 0.57 0.37 0.00 -1.72 0.00 0.00 179.24 178.40 2cqi h ALA 61 N 0.82 0.88 -0.43 3.45 0.00 -1.29 0.19 119.26 122.86 2cqi h ALA 61 Ca 0.07 0.01 -0.14 0.00 0.00 0.00 0.00 54.91 54.85 2cqi h ALA 61 Cb 0.37 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 2cqi h ALA 61 CO 0.01 0.05 -0.26 0.00 0.00 0.00 0.00 179.25 179.05 2cqi h ALA 62 N 1.34 0.62 -0.20 0.00 0.00 -1.20 0.71 119.26 120.53 2cqi h ALA 62 Ca 0.29 -0.41 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 2cqi h ALA 62 Cb 0.17 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 2cqi h ALA 62 CO -0.17 0.63 0.04 0.00 0.00 0.00 0.00 179.25 179.76 2cqi h ALA 63 N 0.82 0.26 -0.14 0.00 0.00 -0.53 -2.35 119.26 117.32 2cqi h ALA 63 Ca 0.09 -0.16 -0.13 0.00 0.00 0.00 0.00 54.91 54.71 2cqi h ALA 63 Cb 0.84 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.55 2cqi h ALA 63 CO 0.07 -0.08 -0.49 0.00 0.00 0.00 0.00 179.25 178.74 2cqi h ALA 64 N 0.85 0.90 0.09 0.00 0.00 -0.65 -1.95 119.26 118.50 2cqi h ALA 64 Ca 0.06 -0.48 -0.00 0.00 0.00 0.00 0.00 54.91 54.49 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 0.66 -0.06 1.25 0.00 0.00 0.00 179.25 181.10 2cqi h LEU 65 N 0.29 -0.16 -0.39 0.00 5.85 -0.72 0.43 115.31 120.61 2cqi h LEU 65 Ca 0.01 0.01 -0.10 0.00 0.84 0.00 0.00 57.88 58.64 2cqi h LEU 65 Cb 0.98 0.05 -0.01 0.00 0.37 0.00 0.00 40.66 42.05 2cqi h LEU 65 CO 0.08 -0.10 -0.16 0.00 -0.34 0.00 0.00 178.44 177.92 2cqi h ALA 66 N 0.76 0.55 -0.63 1.25 0.00 -1.43 1.56 119.26 121.31 2cqi h ALA 66 Ca -0.00 -0.35 -0.06 0.00 0.00 0.00 0.00 54.91 54.50 2cqi h ALA 66 Cb 0.13 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.76 2cqi h ALA 66 CO -0.00 0.47 0.16 0.00 0.00 0.00 0.00 179.25 179.89 2cqi h ALA 67 N 0.82 1.10 0.00 0.00 0.00 -1.19 -2.87 119.26 117.11 2cqi h ALA 67 Ca 0.09 -0.22 -0.05 0.00 0.00 0.00 0.00 54.91 54.73 2cqi h ALA 67 Cb 0.71 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 2cqi h ALA 67 CO 0.05 0.61 -1.19 -1.33 0.00 0.00 0.00 179.25 177.39 2cqi n MET 68 N -4.26 0.61 -1.44 0.00 2.81 0.15 -4.59 117.12 110.41 2cqi n MET 68 Ca 0.05 0.13 -0.50 0.00 -1.81 0.00 0.00 57.70 55.57 2cqi n MET 68 Cb 0.24 -1.80 -0.08 0.00 -0.71 0.00 0.00 33.22 30.87 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 -2.71 1.93 -2.06 7.83 2.85 0.53 0.23 115.26 123.86 2cqi n ASN 69 Ca -0.03 0.37 -0.18 0.00 -0.11 0.00 0.00 54.58 54.62 2cqi n ASN 69 Cb 0.64 -1.23 -0.01 0.00 1.24 0.00 0.00 39.78 40.41 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 6.60 -0.28 3.82 8.20 0.00 0.56 -4.84 105.19 119.25 2cqi n GLY 70 Ca 0.43 -0.11 -0.33 0.00 0.00 0.00 0.00 46.02 46.01 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 -4.85 4.21 -0.21 1.61 3.00 0.14 -4.63 118.95 118.22 2cqi s ARG 71 Ca 0.00 1.05 -0.27 0.00 -1.00 0.00 0.00 55.73 55.51 2cqi s ARG 71 Cb 0.00 -2.27 -0.00 0.00 0.00 0.00 0.00 34.95 32.68 2cqi s ARG 71 CO 0.00 0.02 0.94 0.15 0.00 0.00 0.00 175.30 176.42 2cqi s LYS 72 N -3.07 4.27 -0.10 5.12 -0.14 -1.26 -0.47 119.74 124.09 2cqi s LYS 72 Ca 0.60 1.19 -0.02 0.00 -1.36 0.00 0.00 55.97 56.38 2cqi s LYS 72 Cb -0.10 -3.62 0.03 0.00 -1.68 0.00 0.00 37.83 32.47 2cqi s LYS 72 CO 0.14 -0.50 0.00 0.42 -0.76 0.00 0.00 175.35 174.65 2cqi s ILE 73 N 2.76 0.46 -1.67 2.17 1.01 0.34 -4.80 121.20 121.47 2cqi s ILE 73 Ca 0.41 -0.05 0.00 0.00 0.00 0.00 0.00 60.65 61.01 2cqi s ILE 73 Cb -0.16 -0.67 0.00 0.00 0.01 0.00 0.00 42.46 41.64 2cqi s ILE 73 CO 0.09 0.17 0.00 0.18 0.00 0.00 0.00 174.94 175.38 2cqi n LEU 74 N 5.11 -1.88 0.00 2.97 4.77 -1.26 -1.03 117.00 125.68 2cqi n LEU 74 Ca -0.08 -0.01 0.00 0.00 -0.03 0.00 0.00 56.01 55.89 2cqi n LEU 74 Cb 0.49 -2.77 0.00 0.00 -2.33 0.00 0.00 43.42 38.81 2cqi n LEU 74 CO 0.11 -0.21 0.00 0.61 -1.33 0.00 0.00 177.39 176.57 2cqi n GLY 75 N -1.01 1.51 3.27 -0.72 0.00 -1.26 -5.01 105.19 101.97 2cqi n GLY 75 Ca -0.23 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.46 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 -0.23 3.21 -0.17 1.61 2.20 -0.20 -5.09 119.74 121.06 2cqi s LYS 76 Ca 0.00 -0.77 -0.29 0.00 -0.36 0.00 0.00 55.97 54.55 2cqi s LYS 76 Cb 0.00 -2.56 -0.01 0.00 -1.51 0.00 0.00 37.83 33.75 2cqi s LYS 76 CO 0.00 0.07 1.24 -2.00 -0.36 0.00 0.00 175.35 174.31 2cqi s GLU 77 N 0.66 4.23 -0.06 4.03 2.12 -1.26 -0.50 118.70 127.92 2cqi s GLU 77 Ca -0.08 1.64 -0.11 0.00 0.36 0.00 0.00 54.97 56.77 2cqi s GLU 77 Cb -0.16 -3.75 -0.05 0.00 0.26 0.00 0.00 34.13 30.43 2cqi s GLU 77 CO 0.02 -0.70 0.28 0.14 -0.54 0.00 0.00 175.26 174.46 2cqi s VAL 78 N 3.48 5.26 -0.23 3.70 -7.23 0.38 -4.79 120.40 120.96 2cqi s VAL 78 Ca 0.54 0.54 -0.12 0.00 -1.81 0.00 0.00 61.98 61.12 2cqi s VAL 78 Cb -0.21 -3.56 -0.05 0.00 0.56 0.00 0.00 36.38 33.12 2cqi s VAL 78 CO 0.14 0.59 0.22 -1.59 -0.31 0.00 0.00 175.10 174.14 2cqi s LYS 79 N -0.97 4.09 -0.10 4.82 -2.85 0.05 -0.32 119.74 124.45 2cqi s LYS 79 Ca 0.19 -0.16 0.04 0.00 -1.00 0.00 0.00 55.97 55.04 2cqi s LYS 79 Cb -0.14 -3.55 0.00 0.00 -2.06 0.00 0.00 37.83 32.08 2cqi s LYS 79 CO 0.09 0.02 -0.22 0.08 0.10 0.00 0.00 175.35 175.41 2cqi s VAL 80 N 1.18 1.94 0.15 1.79 1.01 -1.26 -0.30 120.40 124.91 2cqi s VAL 80 Ca 0.10 -0.94 -0.07 0.00 0.00 0.00 0.00 61.98 61.06 2cqi s VAL 80 Cb -0.14 -1.69 -0.01 0.00 0.00 0.00 0.00 36.38 34.54 2cqi s VAL 80 CO 0.06 0.53 0.23 0.20 0.00 0.00 0.00 175.10 176.12 2cqi s ASN 81 N 0.47 0.10 -0.03 3.32 -0.87 -0.83 -4.57 114.94 112.53 2cqi s ASN 81 Ca -0.16 -0.91 -0.30 0.00 -1.57 0.00 0.00 52.86 49.92 2cqi s ASN 81 Cb -0.17 0.40 -0.07 0.00 -0.02 0.00 0.00 41.25 41.39 2cqi s ASN 81 CO 0.06 -0.84 1.83 0.26 -2.57 0.00 0.00 177.10 175.84 2cqi s TRP 82 N -3.97 1.62 -0.04 2.20 0.52 -1.26 0.04 118.94 118.04 2cqi s TRP 82 Ca 0.17 -0.07 -0.25 0.00 0.02 0.00 0.00 56.10 55.98 2cqi s TRP 82 Cb 0.04 -4.07 -0.04 0.00 -1.15 0.00 0.00 33.47 28.25 2cqi s TRP 82 CO -0.01 -4.60 0.76 0.00 0.02 0.00 0.00 176.95 173.12 2cqi s ALA 83 N 4.57 3.31 0.53 0.98 0.00 -0.73 -4.75 121.76 125.66 2cqi s ALA 83 Ca 0.82 0.22 0.06 0.00 0.00 0.00 0.00 51.96 53.06 2cqi s ALA 83 Cb -0.37 -3.03 0.03 0.00 0.00 0.00 0.00 23.12 19.75 2cqi s ALA 83 CO 0.35 -0.10 0.39 0.95 0.00 0.00 0.00 175.76 177.35 2cqi s THR 84 N 0.73 1.77 -0.16 0.00 -4.23 -1.26 -4.71 115.64 107.78 2cqi s THR 84 Ca 0.40 -1.49 -0.22 0.00 -1.18 0.00 0.00 61.69 59.20 2cqi s THR 84 Cb -0.19 -2.27 0.06 0.00 1.34 0.00 0.00 72.50 71.44 2cqi s THR 84 CO 0.20 0.00 0.58 0.42 -0.54 0.00 0.00 174.62 175.28 2cqi s THR 85 N -2.74 0.01 -0.68 3.99 -4.23 -1.26 -5.11 115.64 105.63 2cqi s THR 85 Ca 0.35 -0.05 -0.26 0.00 -1.18 0.00 0.00 61.69 60.55 2cqi s THR 85 Cb -0.02 -0.83 -0.03 0.00 1.34 0.00 0.00 72.50 72.96 2cqi s THR 85 CO 0.22 -0.03 1.88 -2.16 -0.54 0.00 0.00 174.62 173.99 2cqi s PRO 86 N -0.19 2.61 -0.30 3.99 0.04 -1.26 -4.88 135.00 135.01 2cqi s PRO 86 Ca -0.04 0.41 -0.08 0.00 0.04 0.00 0.00 61.00 61.34 2cqi s PRO 86 Cb -0.03 -4.54 0.17 0.00 0.04 0.00 0.00 34.50 30.14 2cqi s PRO 86 CO 0.03 -2.88 0.80 0.45 0.04 0.00 0.00 177.00 175.44 2cqi s SER 87 N 8.11 -0.95 -0.52 6.66 0.15 -1.26 -5.12 113.70 120.77 2cqi s SER 87 Ca 0.68 0.77 -0.14 0.00 0.70 0.00 0.00 55.95 57.96 2cqi s SER 87 Cb -0.11 1.87 0.13 0.00 -1.71 0.00 0.00 66.02 66.19 2cqi s SER 87 CO 0.16 -0.18 0.46 -0.55 1.20 0.00 0.00 173.24 174.33 2cqi s SER 88 N 2.83 6.05 0.66 5.45 0.15 -1.26 -5.06 113.70 122.52 2cqi s SER 88 Ca 0.07 -1.84 -0.17 0.00 0.70 0.00 0.00 55.95 54.71 2cqi s SER 88 Cb -0.12 -2.15 0.00 0.00 -1.71 0.00 0.00 66.02 62.04 2cqi s SER 88 CO -0.17 -0.81 1.23 0.00 1.20 0.00 0.00 173.24 174.69 2cqi s GLN 89 N 1.51 2.52 -0.30 5.44 -2.07 -1.26 -4.90 119.66 120.60 2cqi s GLN 89 Ca 0.04 1.85 -0.01 0.00 -1.82 0.00 0.00 55.36 55.42 2cqi s GLN 89 Cb -0.29 -1.87 0.23 0.00 -1.09 0.00 0.00 33.01 29.99 2cqi s GLN 89 CO 0.02 -1.56 1.95 1.63 -1.32 0.00 0.00 175.29 176.00 2cqi n LYS 90 N -2.15 1.78 -2.32 9.60 5.02 -1.26 -4.95 118.16 123.87 2cqi n LYS 90 Ca 0.14 -1.54 -0.35 0.00 -2.02 0.00 0.00 58.31 54.53 2cqi n LYS 90 Cb 0.50 -1.61 -0.01 0.00 -0.02 0.00 0.00 35.03 33.89 2cqi n LYS 90 CO 0.00 0.00 0.00 -1.12 -0.52 0.00 0.00 177.40 175.76 2cqi s SER 91 N 0.15 5.95 0.00 4.39 0.01 -1.26 -4.99 113.70 117.95 2cqi s SER 91 Ca 0.30 2.15 0.00 0.00 1.31 0.00 0.00 55.95 59.71 2cqi s SER 91 Cb 0.24 -2.58 0.00 0.00 0.21 0.00 0.00 66.02 63.89 2cqi s SER 91 CO 0.00 -1.06 0.00 0.61 0.41 0.00 0.00 173.24 173.20 2cqi n GLY 92 N 0.15 0.93 3.58 3.44 0.00 -1.26 -5.10 105.19 106.92 2cqi n GLY 92 Ca 0.10 -0.53 -0.41 0.00 0.00 0.00 0.00 46.02 45.18 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 1.21 3.03 0.44 1.61 0.04 -1.26 -4.99 135.00 135.08 2cqi s PRO 93 Ca 0.00 0.99 -0.01 0.00 0.04 0.00 0.00 61.00 62.02 2cqi s PRO 93 Cb 0.00 -4.27 -0.02 0.00 0.04 0.00 0.00 34.50 30.26 2cqi s PRO 93 CO 0.00 -2.23 0.67 -1.12 0.04 0.00 0.00 177.00 174.36 2cqi s SER 94 N 6.77 6.01 0.69 6.66 0.01 -1.26 -5.07 113.70 127.50 2cqi s SER 94 Ca 0.72 0.47 -0.14 0.00 1.31 0.00 0.00 55.95 58.31 2cqi s SER 94 Cb -0.17 -1.80 0.02 0.00 0.21 0.00 0.00 66.02 64.28 2cqi s SER 94 CO 0.28 -0.60 1.10 -0.94 0.41 0.00 0.00 173.24 173.49 2cqi s SER 95 N -4.16 4.93 0.00 2.44 1.04 -1.26 -5.33 113.70 111.36 2cqi s SER 95 Ca 0.46 1.95 0.00 0.00 0.48 0.00 0.00 55.95 58.84 2cqi s SER 95 Cb -0.10 -2.54 0.00 0.00 0.10 0.00 0.00 66.02 63.48 2cqi s SER 95 CO 0.39 -1.75 0.00 0.61 0.98 0.00 0.00 173.24 173.47