#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3cqa n PHE 1 N 0.00 1.51 -2.72 -1.40 7.35 -1.26 -5.01 117.46 115.92 3cqa n PHE 1 Ca 0.00 -1.88 -0.43 0.00 -0.76 0.00 0.00 57.45 54.38 3cqa n PHE 1 Cb 0.00 -0.26 -0.03 0.00 0.35 0.00 0.00 39.48 39.54 3cqa n PHE 1 CO 0.00 0.00 0.00 -0.80 -0.76 0.00 0.00 176.76 175.20 3cqa s ASN 2 N -3.43 7.05 0.04 -2.13 0.01 -1.26 -5.02 114.94 110.19 3cqa s ASN 2 Ca 0.39 1.31 0.02 0.00 -0.71 0.00 0.00 52.86 53.86 3cqa s ASN 2 Cb 0.37 -2.52 -0.04 0.00 0.41 0.00 0.00 41.25 39.48 3cqa s ASN 2 CO -0.03 -0.62 0.06 -0.76 -1.51 0.00 0.00 177.10 174.25 3cqa s LEU 3 N 3.04 3.78 0.60 0.60 1.43 -1.26 -0.75 118.68 126.12 3cqa s LEU 3 Ca 0.42 0.04 -0.14 0.00 -1.03 0.00 0.00 54.13 53.42 3cqa s LEU 3 Cb -0.15 -2.33 -0.04 0.00 0.03 0.00 0.00 46.19 43.70 3cqa s LEU 3 CO 0.07 0.22 1.03 -2.16 0.23 0.00 0.00 176.35 175.75 3cqa s PRO 4 N -2.03 3.45 0.77 1.29 0.04 -1.26 -4.60 135.00 132.67 3cqa s PRO 4 Ca 0.25 1.00 -0.12 0.00 0.04 0.00 0.00 61.00 62.18 3cqa s PRO 4 Cb -0.12 -2.06 0.06 0.00 0.04 0.00 0.00 34.50 32.42 3cqa s PRO 4 CO 0.17 -0.69 1.13 -1.25 0.04 0.00 0.00 177.00 176.40 3cqa s PRO 5 N -4.47 2.29 0.00 0.56 0.04 -1.26 -4.95 135.00 127.21 3cqa s PRO 5 Ca 0.60 0.37 0.00 0.00 0.04 0.00 0.00 61.00 62.01 3cqa s PRO 5 Cb -0.13 -1.96 0.00 0.00 0.04 0.00 0.00 34.50 32.45 3cqa s PRO 5 CO 0.42 -1.42 0.00 0.41 0.04 0.00 0.00 177.00 176.46 3cqa n GLY 6 N -2.86 0.85 2.02 0.56 0.00 -1.26 -5.11 105.19 99.40 3cqa n GLY 6 Ca 0.07 -2.23 -0.09 0.00 0.00 0.00 0.00 46.02 43.77 3cqa n GLY 6 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 3cqa n ASN 7 N 0.00 -0.83 -0.72 1.61 0.23 -1.26 -5.06 115.26 109.23 3cqa n ASN 7 Ca 0.00 -2.13 0.07 0.00 -0.53 0.00 0.00 54.58 51.99 3cqa n ASN 7 Cb 0.00 1.54 0.20 0.00 -2.08 0.00 0.00 39.78 39.44 3cqa n ASN 7 CO 0.00 0.00 0.00 -1.22 -0.93 0.00 0.00 177.26 175.11 3cqa n TYR 8 N -0.35 0.68 -0.32 -2.53 4.01 -1.26 -4.68 117.16 112.71 3cqa n TYR 8 Ca 0.00 -0.72 0.09 0.00 -0.16 0.00 0.00 57.90 57.12 3cqa n TYR 8 Cb 0.35 -0.18 0.30 0.00 -0.31 0.00 0.00 39.34 39.50 3cqa n TYR 8 CO 0.00 0.00 0.00 0.87 -0.46 0.00 0.00 176.86 177.27 3cqa h LYS 9 N 1.75 0.84 -5.80 -0.72 1.57 -1.97 -3.43 116.57 108.80 3cqa h LYS 9 Ca 0.00 -0.05 -0.53 0.00 -1.87 0.00 0.00 60.65 58.20 3cqa h LYS 9 Cb 1.10 -0.19 -0.14 0.00 0.08 0.00 0.00 32.23 33.09 3cqa h LYS 9 CO 0.12 0.55 -0.72 0.15 -0.57 0.00 0.00 179.45 178.98 3cqa s LYS 10 N -5.83 1.54 0.83 3.15 1.02 -1.26 -5.13 119.74 114.06 3cqa s LYS 10 Ca -0.11 -1.73 -0.11 0.00 0.02 0.00 0.00 55.97 54.05 3cqa s LYS 10 Cb 0.22 -1.40 0.09 0.00 -0.52 0.00 0.00 37.83 36.22 3cqa s LYS 10 CO 0.80 0.20 1.10 -1.25 -0.92 0.00 0.00 175.35 175.27 3cqa s PRO 11 N -3.61 1.80 0.21 -1.68 0.04 -1.26 -4.73 135.00 125.77 3cqa s PRO 11 Ca 0.27 1.15 -0.04 0.00 0.04 0.00 0.00 61.00 62.42 3cqa s PRO 11 Cb -0.01 -1.85 -0.03 0.00 0.04 0.00 0.00 34.50 32.66 3cqa s PRO 11 CO 0.12 -1.95 0.22 0.15 0.04 0.00 0.00 177.00 175.57 3cqa s LYS 12 N -4.86 1.28 -0.07 4.56 -0.14 0.13 -4.04 119.74 116.60 3cqa s LYS 12 Ca 0.63 -1.51 0.00 0.00 -1.36 0.00 0.00 55.97 53.73 3cqa s LYS 12 Cb -0.18 0.33 -0.03 0.00 -1.68 0.00 0.00 37.83 36.26 3cqa s LYS 12 CO 0.57 -0.45 -0.05 -0.51 -0.76 0.00 0.00 175.35 174.15 3cqa s LEU 13 N -3.11 3.29 -0.42 3.17 1.43 0.11 -0.38 118.68 122.77 3cqa s LEU 13 Ca 0.33 0.02 -0.11 0.00 -1.03 0.00 0.00 54.13 53.34 3cqa s LEU 13 Cb 0.05 -1.74 0.07 0.00 0.03 0.00 0.00 46.19 44.59 3cqa s LEU 13 CO 0.10 0.36 0.27 -0.76 0.23 0.00 0.00 176.35 176.56 3cqa s LEU 14 N -0.89 5.14 -0.26 1.79 1.43 -1.26 -0.59 118.68 124.04 3cqa s LEU 14 Ca 0.13 -1.36 -0.19 0.00 -1.03 0.00 0.00 54.13 51.69 3cqa s LEU 14 Cb -0.11 -2.03 -0.02 0.00 0.03 0.00 0.00 46.19 44.05 3cqa s LEU 14 CO 0.02 -0.52 0.55 -0.47 0.23 0.00 0.00 176.35 176.16 3cqa s TYR 15 N 1.50 3.27 -0.11 0.29 5.04 -0.40 -0.88 117.35 126.06 3cqa s TYR 15 Ca 0.03 0.68 -0.22 0.00 -2.44 0.00 0.00 57.07 55.12 3cqa s TYR 15 Cb -0.22 -2.77 -0.03 0.00 0.35 0.00 0.00 41.96 39.28 3cqa s TYR 15 CO 0.04 -0.31 0.64 0.00 -1.34 0.00 0.00 175.55 174.58 3cqa h SER 17 N 6.91 0.00 0.43 0.00 4.64 -1.53 0.28 113.55 124.28 3cqa h SER 17 Ca -0.39 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 60.92 3cqa h SER 17 Cb 1.18 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 63.24 3cqa h SER 17 CO 0.76 0.19 -0.51 -1.13 -0.87 0.00 0.00 176.83 175.27 3cqa h ASN 18 N 0.00 -1.42 0.00 4.97 -1.24 -1.79 -3.34 115.58 112.76 3cqa h ASN 18 Ca -0.00 0.12 0.00 0.00 0.71 0.00 0.00 56.30 57.13 3cqa h ASN 18 Cb 0.69 0.48 0.00 0.00 0.73 0.00 0.00 38.32 40.22 3cqa h ASN 18 CO 0.02 -0.65 0.00 0.61 -1.29 0.00 0.00 177.43 176.13 3cqa n GLY 19 N -1.55 0.36 2.09 1.57 0.00 -1.25 -4.82 105.19 101.60 3cqa n GLY 19 Ca -0.11 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 45.86 3cqa n GLY 19 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3cqa n GLY 20 N -0.20 0.26 3.89 -0.02 0.00 0.08 -5.02 105.19 104.18 3cqa n GLY 20 Ca 0.00 -0.73 -0.33 0.00 0.00 0.00 0.00 46.02 44.96 3cqa n GLY 20 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3cqa s HIS 21 N -2.21 3.52 -0.09 1.61 3.76 -1.18 -4.64 115.29 116.06 3cqa s HIS 21 Ca 0.00 0.53 -0.17 0.00 -0.15 0.00 0.00 55.06 55.27 3cqa s HIS 21 Cb 0.00 -1.97 -0.05 0.00 1.11 0.00 0.00 32.58 31.67 3cqa s HIS 21 CO 0.00 0.52 0.44 -0.06 -0.85 0.00 0.00 174.74 174.79 3cqa s PHE 22 N -1.50 3.56 0.28 1.40 0.08 0.62 -0.17 117.98 122.27 3cqa s PHE 22 Ca 0.35 0.88 -0.30 0.00 0.12 0.00 0.00 56.93 57.98 3cqa s PHE 22 Cb -0.13 -2.46 -0.12 0.00 -0.57 0.00 0.00 43.02 39.74 3cqa s PHE 22 CO 0.22 0.30 1.62 -0.11 -0.10 0.00 0.00 175.22 177.14 3cqa n LEU 23 N 3.18 4.33 -4.02 -0.37 7.94 -0.06 -1.73 117.00 126.28 3cqa n LEU 23 Ca -0.09 1.14 -0.21 0.00 -1.11 0.00 0.00 56.01 55.73 3cqa n LEU 23 Cb 0.52 -1.59 -0.15 0.00 0.53 0.00 0.00 43.42 42.72 3cqa n LEU 23 CO 0.41 0.16 -0.45 -0.60 -1.11 0.00 0.00 177.39 175.81 3cqa s ARG 24 N -0.30 1.06 -0.37 1.96 3.52 0.13 -4.53 118.95 120.44 3cqa s ARG 24 Ca 0.65 -0.35 -0.00 0.00 -0.13 0.00 0.00 55.73 55.90 3cqa s ARG 24 Cb -0.50 -0.98 0.10 0.00 -1.56 0.00 0.00 34.95 32.01 3cqa s ARG 24 CO 0.46 0.14 0.12 0.42 -0.81 0.00 0.00 175.30 175.63 3cqa s ILE 25 N 0.15 2.89 0.65 4.11 1.01 -1.00 -1.37 121.20 127.64 3cqa s ILE 25 Ca -0.03 -2.05 -0.13 0.00 0.00 0.00 0.00 60.65 58.44 3cqa s ILE 25 Cb -0.09 -2.97 -0.01 0.00 0.01 0.00 0.00 42.46 39.40 3cqa s ILE 25 CO 0.01 -0.57 1.06 -0.76 0.00 0.00 0.00 174.94 174.68 3cqa s LEU 26 N 1.08 3.31 0.46 2.97 1.43 -0.12 -4.85 118.68 122.96 3cqa s LEU 26 Ca 0.07 1.74 0.22 0.00 -1.03 0.00 0.00 54.13 55.13 3cqa s LEU 26 Cb -0.21 -4.52 1.22 0.00 0.03 0.00 0.00 46.19 42.71 3cqa s LEU 26 CO -0.05 -1.36 1.89 -0.65 0.23 0.00 0.00 176.35 176.41 3cqa h PRO 27 N -0.16 0.25 -0.07 1.29 0.11 -1.98 -0.79 132.00 130.65 3cqa h PRO 27 Ca -0.45 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.64 3cqa h PRO 27 Cb 1.22 -0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.27 3cqa h PRO 27 CO 0.57 0.17 0.00 -0.40 -0.21 0.00 0.00 178.00 178.12 3cqa n ASP 28 N -4.43 0.59 0.00 -2.05 5.75 -1.26 -4.88 116.55 110.27 3cqa n ASP 28 Ca 0.17 -1.63 0.00 0.00 -0.01 0.00 0.00 54.79 53.32 3cqa n ASP 28 Cb 0.73 -0.05 0.00 0.00 -1.03 0.00 0.00 41.12 40.78 3cqa n ASP 28 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3cqa n GLY 29 N 0.86 0.80 3.80 6.12 0.00 -0.30 -4.96 105.19 111.50 3cqa n GLY 29 Ca 0.12 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.78 3cqa n GLY 29 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 3cqa s THR 30 N -2.82 4.30 -0.05 2.61 -1.32 -1.26 0.13 115.64 117.24 3cqa s THR 30 Ca 0.00 1.67 0.06 0.00 -1.21 0.00 0.00 61.69 62.21 3cqa s THR 30 Cb 0.00 -3.89 -0.01 0.00 -1.51 0.00 0.00 72.50 67.09 3cqa s THR 30 CO 0.00 0.03 -0.25 -0.69 -2.21 0.00 0.00 174.62 171.50 3cqa s VAL 31 N -1.75 2.03 0.00 5.08 1.01 -1.26 -0.95 120.40 124.56 3cqa s VAL 31 Ca 0.52 -1.07 0.00 0.00 0.00 0.00 0.00 61.98 61.44 3cqa s VAL 31 Cb -0.16 -1.71 0.00 0.00 0.00 0.00 0.00 36.38 34.51 3cqa s VAL 31 CO 0.21 0.57 0.00 -0.90 0.00 0.00 0.00 175.10 174.97 3cqa n ASP 32 N 2.84 0.00 -4.12 3.32 5.75 -0.47 -4.40 116.55 119.47 3cqa n ASP 32 Ca -0.17 0.00 -0.13 0.00 -0.01 0.00 0.00 54.79 54.48 3cqa n ASP 32 Cb 0.52 0.00 -0.11 0.00 -1.03 0.00 0.00 41.12 40.50 3cqa n ASP 32 CO 0.00 0.00 0.00 -0.83 -0.11 0.00 0.00 177.20 176.26 3cqa s GLY 33 N 0.00 0.65 0.00 6.12 0.00 0.96 0.23 107.32 115.28 3cqa s GLY 33 Ca 0.00 -1.02 -0.05 0.00 0.00 0.00 0.00 44.72 43.65 3cqa s GLY 33 CO 0.00 -1.09 0.10 -1.08 0.00 0.00 0.00 173.10 171.03 3cqa s THR 34 N -2.23 0.08 -1.39 0.90 -1.32 -0.70 -4.79 115.64 106.18 3cqa s THR 34 Ca -0.01 -0.67 0.24 0.00 -1.21 0.00 0.00 61.69 60.05 3cqa s THR 34 Cb -0.04 -0.37 0.05 0.00 -1.51 0.00 0.00 72.50 70.62 3cqa s THR 34 CO -0.01 -0.37 1.33 0.54 -2.21 0.00 0.00 174.62 173.90 3cqa n ARG 35 N 1.64 0.44 -2.43 7.08 1.74 -1.26 -0.27 116.66 123.60 3cqa n ARG 35 Ca -0.22 -0.30 -0.43 0.00 -0.77 0.00 0.00 57.85 56.13 3cqa n ARG 35 Cb 0.56 -1.49 -0.02 0.00 -1.02 0.00 0.00 32.46 30.48 3cqa n ARG 35 CO 0.00 0.00 0.00 0.34 -1.52 0.00 0.00 177.63 176.45 3cqa s ASP 36 N -2.76 6.51 0.30 0.55 2.15 -1.26 -4.89 116.67 117.27 3cqa s ASP 36 Ca 0.16 0.87 0.26 0.00 0.43 0.00 0.00 52.55 54.27 3cqa s ASP 36 Cb 0.18 -2.54 0.98 0.00 -0.30 0.00 0.00 42.92 41.24 3cqa s ASP 36 CO 0.65 -1.28 1.76 0.03 -0.17 0.00 0.00 175.17 176.16 3cqa h ARG 37 N 9.93 0.00 0.00 4.34 3.08 -2.01 -2.83 114.38 126.89 3cqa h ARG 37 Ca -0.26 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.79 3cqa h ARG 37 Cb 1.09 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.14 3cqa h ARG 37 CO 1.08 0.00 -0.14 -1.13 -1.07 0.00 0.00 179.97 178.70 3cqa n SER 38 N -2.41 0.71 -4.61 7.04 3.41 -1.26 -4.90 113.62 111.60 3cqa n SER 38 Ca 0.03 0.45 -0.47 0.00 -0.26 0.00 0.00 58.87 58.62 3cqa n SER 38 Cb 0.29 -0.54 -0.03 0.00 -0.26 0.00 0.00 64.21 63.66 3cqa n SER 38 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 3cqa n ASP 39 N -2.15 1.83 -0.99 4.04 -0.08 -1.07 -4.89 116.55 113.25 3cqa n ASP 39 Ca 0.05 1.14 0.08 0.00 -1.51 0.00 0.00 54.79 54.56 3cqa n ASP 39 Cb 0.42 -1.30 0.23 0.00 2.34 0.00 0.00 41.12 42.82 3cqa n ASP 39 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 3cqa n GLN 40 N 1.77 2.27 -0.17 -0.67 1.13 -1.26 -4.00 117.38 116.46 3cqa n GLN 40 Ca 0.13 -1.90 0.07 0.00 -1.94 0.00 0.00 57.00 53.35 3cqa n GLN 40 Cb 0.28 -1.43 0.14 0.00 0.11 0.00 0.00 30.24 29.33 3cqa n GLN 40 CO 0.00 0.00 0.00 0.72 -1.44 0.00 0.00 177.06 176.34 3cqa n HIS 41 N 1.02 0.31 0.63 1.08 8.25 -1.26 -4.57 115.22 120.69 3cqa n HIS 41 Ca 0.18 -0.77 0.07 0.00 -0.26 0.00 0.00 57.72 56.94 3cqa n HIS 41 Cb 0.46 -0.15 0.02 0.00 1.12 0.00 0.00 29.99 31.44 3cqa n HIS 41 CO 0.00 0.00 0.00 0.44 0.64 0.00 0.00 176.34 177.42 3cqa n ILE 42 N -0.67 0.00 -2.66 1.59 -5.35 -1.26 -2.37 119.36 108.65 3cqa n ILE 42 Ca 0.13 -0.39 -0.43 0.00 -0.27 0.00 0.00 62.75 61.79 3cqa n ILE 42 Cb 0.58 1.21 -0.02 0.00 -1.74 0.00 0.00 39.64 39.67 3cqa n ILE 42 CO 0.00 0.00 0.00 -1.10 -1.76 0.00 0.00 176.55 173.69 3cqa s GLN 43 N -1.61 4.09 -0.06 6.28 1.11 -1.26 -4.50 119.66 123.72 3cqa s GLN 43 Ca 0.13 1.10 0.06 0.00 0.01 0.00 0.00 55.36 56.66 3cqa s GLN 43 Cb 0.12 -3.72 -0.01 0.00 -1.01 0.00 0.00 33.01 28.39 3cqa s GLN 43 CO 0.31 -0.85 -0.24 -0.51 0.01 0.00 0.00 175.29 174.01 3cqa s LEU 44 N 3.55 2.12 -0.29 2.90 1.43 0.49 -1.82 118.68 127.06 3cqa s LEU 44 Ca 0.45 -0.49 -0.10 0.00 -1.03 0.00 0.00 54.13 52.95 3cqa s LEU 44 Cb -0.13 -1.39 -0.03 0.00 0.03 0.00 0.00 46.19 44.68 3cqa s LEU 44 CO 0.14 0.25 0.16 -1.58 0.23 0.00 0.00 176.35 175.55 3cqa s GLN 45 N -0.17 3.61 0.09 1.70 2.00 0.18 0.21 119.66 127.28 3cqa s GLN 45 Ca -0.03 -0.54 -0.01 0.00 -2.00 0.00 0.00 55.36 52.78 3cqa s GLN 45 Cb -0.14 -3.59 -0.04 0.00 0.80 0.00 0.00 33.01 30.04 3cqa s GLN 45 CO 0.04 -0.31 0.26 -0.51 -0.50 0.00 0.00 175.29 174.27 3cqa s LEU 46 N 1.68 4.33 -0.01 3.68 1.02 -1.26 -0.61 118.68 127.51 3cqa s LEU 46 Ca 0.06 0.36 -0.10 0.00 0.02 0.00 0.00 54.13 54.48 3cqa s LEU 46 Cb -0.16 -3.07 0.01 0.00 0.02 0.00 0.00 46.19 42.99 3cqa s LEU 46 CO 0.08 0.13 0.20 -0.94 0.02 0.00 0.00 176.35 175.83 3cqa s SER 47 N -2.52 -0.06 -0.13 2.29 1.04 -0.75 -4.76 113.70 108.81 3cqa s SER 47 Ca 0.37 -0.07 -0.09 0.00 0.48 0.00 0.00 55.95 56.64 3cqa s SER 47 Cb -0.13 0.26 -0.04 0.00 0.10 0.00 0.00 66.02 66.21 3cqa s SER 47 CO 0.27 -0.37 0.18 0.00 0.98 0.00 0.00 173.24 174.30 3cqa s ALA 48 N -1.25 3.79 0.00 5.32 0.00 -1.26 -0.79 121.76 127.57 3cqa s ALA 48 Ca -0.13 -0.60 0.00 0.00 0.00 0.00 0.00 51.96 51.23 3cqa s ALA 48 Cb -0.06 -2.10 0.00 0.00 0.00 0.00 0.00 23.12 20.96 3cqa s ALA 48 CO 0.02 0.44 0.00 -1.91 0.00 0.00 0.00 175.76 174.31 3cqa n GLU 49 N 2.52 0.00 -2.95 0.00 4.07 0.15 -4.97 120.64 119.45 3cqa n GLU 49 Ca -0.18 0.00 -0.18 0.00 -0.06 0.00 0.00 57.16 56.75 3cqa n GLU 49 Cb 0.54 -0.10 0.01 0.00 -0.06 0.00 0.00 31.44 31.84 3cqa n GLU 49 CO 0.00 0.00 0.00 -1.12 -0.06 0.00 0.00 177.13 175.95 3cqa s SER 50 N -1.00 5.60 0.25 4.31 0.01 -1.26 -4.96 113.70 116.65 3cqa s SER 50 Ca 0.00 -0.36 -0.31 0.00 1.31 0.00 0.00 55.95 56.59 3cqa s SER 50 Cb 0.00 -0.69 -0.12 0.00 0.21 0.00 0.00 66.02 65.42 3cqa s SER 50 CO 0.00 -0.82 1.57 0.52 0.41 0.00 0.00 173.24 174.92 3cqa n VAL 51 N -1.93 0.74 -0.44 3.43 0.31 -1.26 -0.97 118.33 118.20 3cqa n VAL 51 Ca 0.08 -0.18 0.00 0.00 -0.01 0.00 0.00 64.34 64.23 3cqa n VAL 51 Cb 0.59 -1.81 0.00 0.00 -0.91 0.00 0.00 33.84 31.71 3cqa n VAL 51 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3cqa n GLY 52 N 2.58 1.77 3.42 2.92 0.00 -1.26 -5.01 105.19 109.60 3cqa n GLY 52 Ca 0.11 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.80 3cqa n GLY 52 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3cqa s GLU 53 N -0.13 3.40 0.13 1.61 2.02 -0.14 -1.53 118.70 124.06 3cqa s GLU 53 Ca 0.00 -0.64 0.05 0.00 0.02 0.00 0.00 54.97 54.40 3cqa s GLU 53 Cb 0.00 -2.69 -0.04 0.00 0.10 0.00 0.00 34.13 31.50 3cqa s GLU 53 CO 0.00 0.26 -0.11 0.14 0.02 0.00 0.00 175.26 175.57 3cqa s VAL 54 N 0.26 1.15 0.02 2.63 -7.23 0.38 -0.68 120.40 116.94 3cqa s VAL 54 Ca -0.07 -1.92 0.03 0.00 -1.81 0.00 0.00 61.98 58.21 3cqa s VAL 54 Cb -0.15 -1.69 -0.04 0.00 0.56 0.00 0.00 36.38 35.06 3cqa s VAL 54 CO 0.05 -0.65 -0.02 -0.31 -0.31 0.00 0.00 175.10 173.86 3cqa s TYR 55 N -2.94 3.01 -0.29 2.82 2.02 0.03 -1.18 117.35 120.82 3cqa s TYR 55 Ca 0.13 0.02 0.02 0.00 -0.37 0.00 0.00 57.07 56.87 3cqa s TYR 55 Cb 0.00 -1.62 0.08 0.00 -0.40 0.00 0.00 41.96 40.02 3cqa s TYR 55 CO 0.01 0.45 0.01 0.42 -1.57 0.00 0.00 175.55 174.86 3cqa s ILE 56 N -1.12 1.76 -0.09 2.71 1.01 -1.26 -1.80 121.20 122.41 3cqa s ILE 56 Ca 0.20 -1.72 -0.01 0.00 0.00 0.00 0.00 60.65 59.12 3cqa s ILE 56 Cb -0.11 -2.16 -0.03 0.00 0.01 0.00 0.00 42.46 40.16 3cqa s ILE 56 CO 0.12 -0.38 -0.04 -0.75 0.00 0.00 0.00 174.94 173.89 3cqa s LYS 57 N 1.22 3.02 -0.19 2.79 2.20 0.22 -0.61 119.74 128.39 3cqa s LYS 57 Ca 0.03 -0.49 -0.29 0.00 -0.36 0.00 0.00 55.97 54.86 3cqa s LYS 57 Cb -0.19 -2.73 -0.02 0.00 -1.51 0.00 0.00 37.83 33.38 3cqa s LYS 57 CO -0.10 0.59 1.42 0.45 -0.36 0.00 0.00 175.35 177.35 3cqa s SER 58 N -0.60 6.70 0.46 1.43 0.15 0.30 0.52 113.70 122.65 3cqa s SER 58 Ca 0.09 1.64 0.26 0.00 0.70 0.00 0.00 55.95 58.65 3cqa s SER 58 Cb -0.12 -2.54 0.93 0.00 -1.71 0.00 0.00 66.02 62.59 3cqa s SER 58 CO 0.02 -0.98 1.83 0.71 1.20 0.00 0.00 173.24 176.01 3cqa h THR 59 N 5.78 0.39 -0.00 6.45 1.35 -1.69 0.11 112.91 125.29 3cqa h THR 59 Ca -0.30 -1.02 -0.05 0.00 -0.55 0.00 0.00 66.41 64.49 3cqa h THR 59 Cb 1.13 1.76 0.00 0.00 -1.73 0.00 0.00 68.15 69.31 3cqa h THR 59 CO 0.99 0.16 -0.20 -0.08 -0.25 0.00 0.00 175.52 176.14 3cqa h GLU 60 N 0.00 0.14 0.00 4.72 4.57 -1.80 -3.39 114.58 118.82 3cqa h GLU 60 Ca -0.00 -0.15 0.00 0.00 -1.18 0.00 0.00 59.36 58.03 3cqa h GLU 60 Cb 0.75 0.04 0.00 0.00 -0.16 0.00 0.00 28.75 29.38 3cqa h GLU 60 CO 0.02 0.89 -1.39 0.25 -1.18 0.00 0.00 179.01 177.60 3cqa n THR 61 N -4.55 0.00 -0.67 0.32 -2.24 -1.23 -5.00 114.28 100.91 3cqa n THR 61 Ca -0.10 -0.28 0.00 0.00 -2.27 0.00 0.00 64.05 61.40 3cqa n THR 61 Cb 0.48 0.44 0.00 0.00 -2.10 0.00 0.00 70.33 69.15 3cqa n THR 61 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3cqa n GLY 62 N 1.50 1.16 3.80 3.38 0.00 0.38 -5.03 105.19 110.38 3cqa n GLY 62 Ca -0.01 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.68 3cqa n GLY 62 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3cqa s GLN 63 N -0.19 3.49 -0.10 1.61 -0.21 -1.26 -4.69 119.66 118.31 3cqa s GLN 63 Ca 0.00 1.29 -0.02 0.00 0.02 0.00 0.00 55.36 56.65 3cqa s GLN 63 Cb 0.00 -2.05 -0.03 0.00 1.00 0.00 0.00 33.01 31.92 3cqa s GLN 63 CO 0.00 -0.68 0.01 0.71 -2.12 0.00 0.00 175.29 173.21 3cqa s TYR 64 N -2.23 3.18 0.34 0.91 1.51 0.29 -0.54 117.35 120.81 3cqa s TYR 64 Ca 0.66 0.18 -0.29 0.00 -1.01 0.00 0.00 57.07 56.61 3cqa s TYR 64 Cb -0.17 -1.82 -0.10 0.00 -0.11 0.00 0.00 41.96 39.76 3cqa s TYR 64 CO 0.30 0.44 1.35 -1.17 -1.11 0.00 0.00 175.55 175.36 3cqa s LEU 65 N -0.77 4.40 0.07 -1.29 2.96 0.22 0.13 118.68 124.41 3cqa s LEU 65 Ca 0.12 2.76 -0.08 0.00 -0.22 0.00 0.00 54.13 56.71 3cqa s LEU 65 Cb -0.12 -3.65 -0.00 0.00 0.50 0.00 0.00 46.19 42.92 3cqa s LEU 65 CO 0.02 -0.61 0.16 0.00 -1.32 0.00 0.00 176.35 174.61 3cqa s ALA 66 N -1.09 -0.17 -0.08 5.97 0.00 -0.41 -4.30 121.76 121.67 3cqa s ALA 66 Ca 0.50 -0.60 0.01 0.00 0.00 0.00 0.00 51.96 51.86 3cqa s ALA 66 Cb -0.41 0.41 0.02 0.00 0.00 0.00 0.00 23.12 23.14 3cqa s ALA 66 CO 0.55 -0.46 -0.08 1.41 0.00 0.00 0.00 175.76 177.18 3cqa s MET 67 N -3.54 1.41 0.89 0.00 1.75 -0.58 -1.28 119.30 117.95 3cqa s MET 67 Ca 0.03 -0.26 -0.12 0.00 -1.25 0.00 0.00 55.69 54.09 3cqa s MET 67 Cb 0.04 -1.36 0.20 0.00 2.84 0.00 0.00 34.83 36.54 3cqa s MET 67 CO -0.09 -0.14 1.22 -0.40 -0.65 0.00 0.00 175.02 174.96 3cqa n ASP 68 N 4.42 0.45 0.14 1.11 5.68 -0.59 -4.80 116.55 122.97 3cqa n ASP 68 Ca -0.18 -1.66 0.11 0.00 -0.50 0.00 0.00 54.79 52.56 3cqa n ASP 68 Cb 0.51 -0.90 0.52 0.00 -1.14 0.00 0.00 41.12 40.10 3cqa n ASP 68 CO 0.00 0.00 0.00 0.35 -1.33 0.00 0.00 177.20 176.22 3cqa n THR 69 N -3.53 0.96 0.76 2.12 -2.24 -1.26 -0.50 114.28 110.59 3cqa n THR 69 Ca 0.16 0.46 0.12 0.00 -2.27 0.00 0.00 64.05 62.52 3cqa n THR 69 Cb 0.57 -1.42 0.23 0.00 -2.10 0.00 0.00 70.33 67.62 3cqa n THR 69 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 3cqa n ASP 70 N -2.21 2.88 0.00 3.42 8.00 -1.26 -4.96 116.55 122.42 3cqa n ASP 70 Ca 0.01 -1.91 0.00 0.00 0.71 0.00 0.00 54.79 53.59 3cqa n ASP 70 Cb 0.14 -0.13 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 3cqa n ASP 70 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3cqa n GLY 71 N 1.38 0.57 3.86 0.44 0.00 0.35 -4.62 105.19 107.17 3cqa n GLY 71 Ca 0.17 -0.46 -0.37 0.00 0.00 0.00 0.00 46.02 45.36 3cqa n GLY 71 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3cqa s LEU 72 N 0.00 4.40 0.46 0.99 2.01 -1.26 0.48 118.68 125.77 3cqa s LEU 72 Ca 0.00 0.57 -0.19 0.00 0.01 0.00 0.00 54.13 54.51 3cqa s LEU 72 Cb 0.00 -2.19 -0.10 0.00 0.01 0.00 0.00 46.19 43.91 3cqa s LEU 72 CO 0.00 0.38 0.96 -0.76 1.01 0.00 0.00 176.35 177.94 3cqa s LEU 73 N -0.96 3.83 0.21 1.79 1.43 -1.26 -1.53 118.68 122.18 3cqa s LEU 73 Ca 0.17 1.65 -0.20 0.00 -1.03 0.00 0.00 54.13 54.72 3cqa s LEU 73 Cb -0.13 -4.53 0.03 0.00 0.03 0.00 0.00 46.19 41.59 3cqa s LEU 73 CO 0.06 -0.45 0.59 -0.72 0.23 0.00 0.00 176.35 176.07 3cqa s TYR 74 N -2.33 -0.22 -0.25 0.29 1.13 -0.41 -4.53 117.35 111.04 3cqa s TYR 74 Ca 0.61 -0.13 -0.13 0.00 -1.41 0.00 0.00 57.07 56.01 3cqa s TYR 74 Cb -0.09 0.51 -0.04 0.00 -1.10 0.00 0.00 41.96 41.23 3cqa s TYR 74 CO 0.19 -0.99 0.29 0.20 -2.51 0.00 0.00 175.55 172.73 3cqa s GLY 75 N -2.86 1.95 0.04 5.49 0.00 0.12 -1.29 107.32 110.77 3cqa s GLY 75 Ca 0.08 -0.84 -0.10 0.00 0.00 0.00 0.00 44.72 43.86 3cqa s GLY 75 CO -0.02 0.76 0.37 -0.45 0.00 0.00 0.00 173.10 173.76 3cqa s SER 76 N 1.44 6.65 0.47 1.64 0.15 0.12 -4.67 113.70 119.51 3cqa s SER 76 Ca 0.12 0.79 0.27 0.00 0.70 0.00 0.00 55.95 57.83 3cqa s SER 76 Cb -0.15 -2.18 0.93 0.00 -1.71 0.00 0.00 66.02 62.90 3cqa s SER 76 CO 0.09 0.23 1.82 1.56 1.20 0.00 0.00 173.24 178.14 3cqa h GLN 77 N 4.04 0.00 -5.06 5.44 1.08 -1.92 0.85 115.11 119.56 3cqa h GLN 77 Ca -0.50 0.00 -0.36 0.00 -1.45 0.00 0.00 58.65 56.34 3cqa h GLN 77 Cb 1.20 0.00 -0.21 0.00 -0.05 0.00 0.00 27.48 28.42 3cqa h GLN 77 CO 0.65 0.11 -0.76 0.95 -0.95 0.00 0.00 178.83 178.83 3cqa s THR 78 N -3.52 0.91 -0.38 -0.54 -4.23 -1.26 -4.83 115.64 101.78 3cqa s THR 78 Ca 0.02 -1.25 -0.26 0.00 -1.18 0.00 0.00 61.69 59.03 3cqa s THR 78 Cb 0.08 -0.93 0.02 0.00 1.34 0.00 0.00 72.50 73.01 3cqa s THR 78 CO 0.61 -0.30 0.92 -2.16 -0.54 0.00 0.00 174.62 173.15 3cqa s PRO 79 N -1.75 3.78 0.00 3.99 0.04 -1.26 -4.77 135.00 135.03 3cqa s PRO 79 Ca -0.04 0.49 0.00 0.00 0.04 0.00 0.00 61.00 61.49 3cqa s PRO 79 Cb -0.10 -3.82 0.00 0.00 0.04 0.00 0.00 34.50 30.62 3cqa s PRO 79 CO 0.01 -0.99 0.00 0.27 0.04 0.00 0.00 177.00 176.34 3cqa n ASN 80 N 6.82 0.32 0.07 6.66 0.23 -1.26 -5.01 115.26 123.09 3cqa n ASN 80 Ca 0.07 -0.98 0.16 0.00 -0.53 0.00 0.00 54.58 53.30 3cqa n ASN 80 Cb 0.48 0.00 0.66 0.00 -2.08 0.00 0.00 39.78 38.84 3cqa n ASN 80 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 3cqa h ALA 81 N 1.00 2.30 0.00 -2.53 0.00 -1.98 0.38 119.26 118.43 3cqa h ALA 81 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 3cqa h ALA 81 Cb 0.00 0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.81 3cqa h ALA 81 CO 0.00 -0.41 0.00 0.39 0.00 0.00 0.00 179.25 179.23 3cqa n GLU 82 N -4.44 0.10 0.00 0.00 1.02 -1.26 -3.29 120.64 112.78 3cqa n GLU 82 Ca 0.06 0.13 0.12 0.00 -0.02 0.00 0.00 57.16 57.44 3cqa n GLU 82 Cb 0.43 -1.50 0.09 0.00 -0.02 0.00 0.00 31.44 30.44 3cqa n GLU 82 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3cqa s LEU 84 N -1.96 4.36 0.05 0.00 1.43 -1.21 -4.44 118.68 116.91 3cqa s LEU 84 Ca 0.26 0.87 0.07 0.00 -1.03 0.00 0.00 54.13 54.30 3cqa s LEU 84 Cb 0.19 -2.64 -0.03 0.00 0.03 0.00 0.00 46.19 43.75 3cqa s LEU 84 CO 0.31 0.14 -0.19 -0.36 0.23 0.00 0.00 176.35 176.48 3cqa s PHE 85 N -0.11 1.63 -0.44 0.29 0.40 -0.33 -1.58 117.98 117.85 3cqa s PHE 85 Ca 0.24 -0.38 -0.22 0.00 -0.60 0.00 0.00 56.93 55.97 3cqa s PHE 85 Cb -0.16 -0.95 0.02 0.00 0.51 0.00 0.00 43.02 42.45 3cqa s PHE 85 CO 0.11 0.10 0.73 -0.51 0.70 0.00 0.00 175.22 176.35 3cqa s LEU 86 N -1.33 4.35 -0.32 -0.37 1.43 0.60 -0.47 118.68 122.56 3cqa s LEU 86 Ca 0.05 -0.19 -0.21 0.00 -1.03 0.00 0.00 54.13 52.75 3cqa s LEU 86 Cb -0.09 -2.87 -0.00 0.00 0.03 0.00 0.00 46.19 43.26 3cqa s LEU 86 CO 0.02 -0.86 0.68 -0.70 0.23 0.00 0.00 176.35 175.72 3cqa s GLU 87 N 3.10 3.85 0.08 1.70 2.12 -0.58 -1.30 118.70 127.66 3cqa s GLU 87 Ca 0.27 0.31 0.03 0.00 0.36 0.00 0.00 54.97 55.94 3cqa s GLU 87 Cb -0.13 -3.75 -0.03 0.00 0.26 0.00 0.00 34.13 30.48 3cqa s GLU 87 CO 0.21 -0.66 -0.10 1.03 -0.54 0.00 0.00 175.26 175.21 3cqa s ARG 88 N 2.75 0.75 0.49 4.30 1.81 -0.25 -4.67 118.95 124.13 3cqa s ARG 88 Ca 0.27 -1.03 -0.20 0.00 -1.72 0.00 0.00 55.73 53.05 3cqa s ARG 88 Cb -0.14 -0.46 -0.08 0.00 -0.45 0.00 0.00 34.95 33.81 3cqa s ARG 88 CO 0.13 0.07 1.03 -1.17 -0.68 0.00 0.00 175.30 174.68 3cqa s LEU 89 N -2.16 3.82 -0.01 2.53 2.96 0.08 -0.52 118.68 125.36 3cqa s LEU 89 Ca 0.01 1.88 -0.02 0.00 -0.22 0.00 0.00 54.13 55.77 3cqa s LEU 89 Cb -0.05 -4.55 0.00 0.00 0.50 0.00 0.00 46.19 42.09 3cqa s LEU 89 CO -0.00 -0.76 0.05 -0.70 -1.32 0.00 0.00 176.35 173.62 3cqa s GLU 90 N -3.34 0.13 -1.25 1.98 2.56 0.29 -4.80 118.70 114.27 3cqa s GLU 90 Ca 0.66 -0.05 -0.05 0.00 0.00 0.00 0.00 54.97 55.54 3cqa s GLU 90 Cb -0.15 0.06 0.03 0.00 2.00 0.00 0.00 34.13 36.07 3cqa s GLU 90 CO 0.21 -0.02 0.30 0.39 -0.56 0.00 0.00 175.26 175.58 3cqa n GLU 91 N 2.74 -3.14 -2.28 4.30 1.02 -1.26 -1.01 120.64 121.01 3cqa n GLU 91 Ca -0.15 0.60 -0.17 0.00 -0.02 0.00 0.00 57.16 57.43 3cqa n GLU 91 Cb 0.59 -5.29 -0.02 0.00 -0.02 0.00 0.00 31.44 26.70 3cqa n GLU 91 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 3cqa n ASN 92 N -2.13 -4.87 0.00 1.62 4.13 -1.26 -4.63 115.26 108.12 3cqa n ASN 92 Ca -0.09 0.13 0.00 0.00 1.68 0.00 0.00 54.58 56.31 3cqa n ASN 92 Cb 0.58 -4.13 0.00 0.00 -1.54 0.00 0.00 39.78 34.70 3cqa n ASN 92 CO 0.00 0.00 0.00 1.57 0.28 0.00 0.00 177.26 179.11 3cqa n HIS 93 N -3.48 -1.67 -2.46 3.10 -0.00 -0.18 -5.16 115.22 105.38 3cqa n HIS 93 Ca -0.19 0.00 -0.25 0.00 -0.00 0.00 0.00 57.72 57.27 3cqa n HIS 93 Cb 0.64 0.41 0.04 0.00 -0.00 0.00 0.00 29.99 31.07 3cqa n HIS 93 CO 0.00 0.00 0.00 0.71 -0.00 0.00 0.00 176.34 177.05 3cqa s TYR 94 N -1.82 3.15 -0.14 1.57 2.02 -0.45 -4.85 117.35 116.82 3cqa s TYR 94 Ca 0.00 0.49 -0.05 0.00 -0.37 0.00 0.00 57.07 57.13 3cqa s TYR 94 Cb 0.00 -2.77 -0.04 0.00 -0.40 0.00 0.00 41.96 38.75 3cqa s TYR 94 CO 0.00 -0.88 0.05 -0.80 -1.57 0.00 0.00 175.55 172.35 3cqa s ASN 95 N -4.35 5.58 0.23 2.29 -0.87 0.13 -0.55 114.94 117.40 3cqa s ASN 95 Ca 0.55 0.16 0.10 0.00 -1.57 0.00 0.00 52.86 52.09 3cqa s ASN 95 Cb -0.10 -1.81 -0.05 0.00 -0.02 0.00 0.00 41.25 39.27 3cqa s ASN 95 CO 0.43 0.29 -0.17 0.42 -2.57 0.00 0.00 177.10 175.50 3cqa s THR 96 N -0.31 2.05 -0.19 1.60 -4.23 0.32 -1.05 115.64 113.84 3cqa s THR 96 Ca 0.08 -2.26 -0.03 0.00 -1.18 0.00 0.00 61.69 58.30 3cqa s THR 96 Cb -0.12 -2.13 0.06 0.00 1.34 0.00 0.00 72.50 71.65 3cqa s THR 96 CO 0.02 -0.48 0.05 -0.31 -0.54 0.00 0.00 174.62 173.35 3cqa s TYR 97 N -2.67 0.84 -0.14 3.99 2.02 -1.26 -1.09 117.35 119.04 3cqa s TYR 97 Ca 0.25 -0.74 -0.07 0.00 -0.37 0.00 0.00 57.07 56.14 3cqa s TYR 97 Cb -0.03 -0.95 -0.04 0.00 -0.40 0.00 0.00 41.96 40.54 3cqa s TYR 97 CO 0.10 -0.59 0.12 0.42 -1.57 0.00 0.00 175.55 174.03 3cqa s ILE 98 N 1.92 5.33 0.00 2.71 1.01 -0.42 -1.24 121.20 130.52 3cqa s ILE 98 Ca -0.00 0.15 -0.32 0.00 0.00 0.00 0.00 60.65 60.48 3cqa s ILE 98 Cb -0.17 -3.35 -0.10 0.00 0.01 0.00 0.00 42.46 38.85 3cqa s ILE 98 CO -0.08 0.57 1.93 -0.24 0.00 0.00 0.00 174.94 177.11 3cqa n SER 99 N 2.43 3.90 -0.15 3.58 2.88 0.42 -0.30 113.62 126.39 3cqa n SER 99 Ca -0.19 0.94 -0.10 0.00 -1.33 0.00 0.00 58.87 58.19 3cqa n SER 99 Cb 0.54 -1.47 -0.01 0.00 -0.75 0.00 0.00 64.21 62.52 3cqa n SER 99 CO 0.00 0.00 0.00 0.50 -1.23 0.00 0.00 175.04 174.31 3cqa h LYS 100 N 9.87 0.75 0.00 -1.46 3.64 -1.61 0.14 116.57 127.90 3cqa h LYS 100 Ca -0.49 -0.23 -0.01 0.00 -1.27 0.00 0.00 60.65 58.65 3cqa h LYS 100 Cb 1.25 -0.07 -0.00 0.00 -0.41 0.00 0.00 32.23 33.00 3cqa h LYS 100 CO 0.94 0.82 -0.04 0.00 -2.27 0.00 0.00 179.45 178.90 3cqa h ALA 101 N 0.91 1.53 -0.25 5.00 0.00 -1.76 -2.65 119.26 122.04 3cqa h ALA 101 Ca 0.12 -0.04 -0.20 0.00 0.00 0.00 0.00 54.91 54.79 3cqa h ALA 101 Cb 0.47 -0.01 -0.23 0.00 0.00 0.00 0.00 17.79 18.03 3cqa h ALA 101 CO 0.02 0.05 -0.74 0.72 0.00 0.00 0.00 179.25 179.29 3cqa n HIS 102 N -3.91 0.87 -0.03 0.00 8.25 -1.04 -4.84 115.22 114.52 3cqa n HIS 102 Ca -0.03 -1.58 0.07 0.00 -0.26 0.00 0.00 57.72 55.92 3cqa n HIS 102 Cb 0.13 -0.25 0.46 0.00 1.12 0.00 0.00 29.99 31.44 3cqa n HIS 102 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3cqa h ALA 103 N 1.48 1.84 0.00 -1.41 0.00 -0.35 -1.43 119.26 119.40 3cqa h ALA 103 Ca 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.93 3cqa h ALA 103 Cb 1.33 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.99 3cqa h ALA 103 CO 0.24 0.10 0.00 1.05 0.00 0.00 0.00 179.25 180.64 3cqa h GLU 104 N 0.49 0.00 -0.02 0.00 9.09 -1.86 -2.01 114.58 120.27 3cqa h GLU 104 Ca 0.20 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.61 3cqa h GLU 104 Cb 0.19 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.29 3cqa h GLU 104 CO -0.05 0.00 -0.23 1.63 0.05 0.00 0.00 179.01 180.41 3cqa n LYS 105 N -2.51 1.50 -3.60 1.06 5.02 -0.54 -4.98 118.16 114.12 3cqa n LYS 105 Ca 0.01 -1.14 -0.20 0.00 -2.02 0.00 0.00 58.31 54.97 3cqa n LYS 105 Cb 0.23 -1.48 0.05 0.00 -0.02 0.00 0.00 35.03 33.81 3cqa n LYS 105 CO 0.00 0.00 0.00 0.09 -0.52 0.00 0.00 177.40 176.97 3cqa n ASN 106 N 0.24 -1.51 -4.59 4.39 4.13 -0.76 -4.95 115.26 112.21 3cqa n ASN 106 Ca 0.13 -0.75 -0.40 0.00 1.68 0.00 0.00 54.58 55.24 3cqa n ASN 106 Cb 0.46 -4.45 -0.08 0.00 -1.54 0.00 0.00 39.78 34.17 3cqa n ASN 106 CO 0.00 0.00 0.00 0.26 0.28 0.00 0.00 177.26 177.80 3cqa s TRP 107 N -3.56 3.23 0.27 3.10 0.51 -1.25 -4.55 118.94 116.69 3cqa s TRP 107 Ca 0.00 0.37 0.08 0.00 -2.12 0.00 0.00 56.10 54.43 3cqa s TRP 107 Cb -0.00 -2.70 -0.04 0.00 -0.81 0.00 0.00 33.47 29.92 3cqa s TRP 107 CO 0.78 -0.33 0.12 -0.06 -0.51 0.00 0.00 176.95 176.95 3cqa s PHE 108 N 2.19 2.92 0.06 -1.98 0.40 -1.26 -0.44 117.98 119.88 3cqa s PHE 108 Ca 0.17 -0.18 -0.30 0.00 -0.60 0.00 0.00 56.93 56.02 3cqa s PHE 108 Cb -0.16 -1.35 -0.05 0.00 0.51 0.00 0.00 43.02 41.98 3cqa s PHE 108 CO 0.11 0.54 1.01 0.08 0.70 0.00 0.00 175.22 177.65 3cqa s VAL 109 N -2.23 4.55 0.02 -0.44 1.01 -0.37 -4.51 120.40 118.43 3cqa s VAL 109 Ca 0.33 1.96 -0.25 0.00 0.00 0.00 0.00 61.98 64.02 3cqa s VAL 109 Cb -0.07 -4.26 0.06 0.00 0.00 0.00 0.00 36.38 32.11 3cqa s VAL 109 CO 0.23 0.23 0.56 -0.83 0.00 0.00 0.00 175.10 175.29 3cqa s GLY 110 N 0.53 -0.47 -0.02 4.51 0.00 -1.26 -4.46 107.32 106.15 3cqa s GLY 110 Ca 0.51 0.82 0.06 0.00 0.00 0.00 0.00 44.72 46.10 3cqa s GLY 110 CO 0.29 0.51 -0.19 1.08 0.00 0.00 0.00 173.10 174.79 3cqa s LEU 111 N -1.69 2.02 0.74 0.66 1.43 -0.64 -0.83 118.68 120.37 3cqa s LEU 111 Ca -0.08 -0.35 -0.11 0.00 -1.03 0.00 0.00 54.13 52.56 3cqa s LEU 111 Cb -0.01 -0.99 0.05 0.00 0.03 0.00 0.00 46.19 45.26 3cqa s LEU 111 CO 0.02 0.22 1.11 -0.54 0.23 0.00 0.00 176.35 177.40 3cqa s LYS 112 N -0.36 2.41 0.58 1.70 1.02 0.98 -4.44 119.74 121.62 3cqa s LYS 112 Ca 0.05 0.22 0.33 0.00 0.02 0.00 0.00 55.97 56.59 3cqa s LYS 112 Cb -0.08 -2.02 1.78 0.00 -0.52 0.00 0.00 37.83 36.99 3cqa s LYS 112 CO -0.00 -1.28 2.18 0.87 -0.92 0.00 0.00 175.35 176.20 3cqa h LYS 113 N -0.80 0.00 -0.09 1.68 1.57 -1.87 -0.72 116.57 116.34 3cqa h LYS 113 Ca -0.45 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.33 3cqa h LYS 113 Cb 1.29 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.60 3cqa h LYS 113 CO 0.64 0.05 0.00 0.27 -0.57 0.00 0.00 179.45 179.84 3cqa n ASN 114 N -3.49 1.25 0.00 0.86 0.23 -1.26 -4.67 115.26 108.18 3cqa n ASN 114 Ca -0.02 -1.56 0.00 0.00 -0.53 0.00 0.00 54.58 52.47 3cqa n ASN 114 Cb 0.17 -0.05 0.00 0.00 -2.08 0.00 0.00 39.78 37.81 3cqa n ASN 114 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 3cqa n GLY 115 N 1.08 0.83 3.88 4.83 0.00 -0.28 -4.99 105.19 110.54 3cqa n GLY 115 Ca 0.17 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.88 3cqa n GLY 115 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3cqa s SER 116 N -3.01 6.59 0.41 1.61 1.04 -1.26 -0.02 113.70 119.06 3cqa s SER 116 Ca 0.00 0.91 -0.25 0.00 0.48 0.00 0.00 55.95 57.09 3cqa s SER 116 Cb 0.00 -2.22 -0.08 0.00 0.10 0.00 0.00 66.02 63.81 3cqa s SER 116 CO 0.00 -0.12 1.20 0.00 0.98 0.00 0.00 173.24 175.30 3cqa s LYS 118 N -2.33 3.63 -0.02 0.00 1.02 -0.01 -4.77 119.74 117.27 3cqa s LYS 118 Ca 0.58 0.37 -0.13 0.00 0.02 0.00 0.00 55.97 56.81 3cqa s LYS 118 Cb -0.32 -2.34 -0.05 0.00 -0.52 0.00 0.00 37.83 34.60 3cqa s LYS 118 CO 0.41 -0.20 0.36 1.03 -0.92 0.00 0.00 175.35 176.02 3cqa s ARG 119 N -4.51 3.82 0.23 1.68 0.52 -1.26 -4.66 118.95 114.76 3cqa s ARG 119 Ca 0.50 0.29 -0.16 0.00 -0.52 0.00 0.00 55.73 55.84 3cqa s ARG 119 Cb -0.10 -3.20 0.26 0.00 0.52 0.00 0.00 34.95 32.43 3cqa s ARG 119 CO 0.42 0.70 1.56 0.78 0.02 0.00 0.00 175.30 178.78 3cqa h GLY 120 N 4.68 0.19 2.00 -3.53 0.00 -0.20 0.13 103.07 106.34 3cqa h GLY 120 Ca -0.52 0.45 0.00 0.00 0.00 0.00 0.00 47.33 47.26 3cqa h GLY 120 CO 0.61 -0.24 0.00 -2.55 0.00 0.00 0.00 176.54 174.36 3cqa h PRO 121 N -0.03 0.00 -0.28 4.80 0.11 -1.82 -1.12 132.00 133.66 3cqa h PRO 121 Ca 0.35 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.46 3cqa h PRO 121 Cb 0.61 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.72 3cqa h PRO 121 CO -0.92 0.00 0.00 0.54 -0.21 0.00 0.00 178.00 177.41 3cqa n ARG 122 N -3.05 2.16 -4.07 1.05 5.12 0.44 -4.93 116.66 113.39 3cqa n ARG 122 Ca -0.03 -1.75 -0.22 0.00 -1.93 0.00 0.00 57.85 53.93 3cqa n ARG 122 Cb 0.08 -1.46 -0.04 0.00 -1.16 0.00 0.00 32.46 29.89 3cqa n ARG 122 CO 0.00 0.00 0.00 0.95 -1.93 0.00 0.00 177.63 176.65 3cqa s THR 123 N -1.65 4.63 -0.15 0.55 -4.23 -0.42 -4.91 115.64 109.46 3cqa s THR 123 Ca 0.35 -1.29 -0.33 0.00 -1.18 0.00 0.00 61.69 59.24 3cqa s THR 123 Cb 0.20 -3.52 0.13 0.00 1.34 0.00 0.00 72.50 70.66 3cqa s THR 123 CO 0.29 -0.34 1.11 -1.38 -0.54 0.00 0.00 174.62 173.77 3cqa s HIS 124 N -2.10 -0.20 0.44 3.99 -3.43 -1.26 -4.85 115.29 107.88 3cqa s HIS 124 Ca 0.33 0.17 -0.24 0.00 -0.80 0.00 0.00 55.06 54.53 3cqa s HIS 124 Cb -0.08 0.51 -0.10 0.00 -1.43 0.00 0.00 32.58 31.48 3cqa s HIS 124 CO 0.26 -0.29 0.96 0.66 -2.00 0.00 0.00 174.74 174.33 3cqa n TYR 125 N 0.00 0.98 0.00 0.38 4.01 -1.26 -2.69 117.16 118.58 3cqa n TYR 125 Ca -0.03 0.55 0.00 0.00 -0.16 0.00 0.00 57.90 58.26 3cqa n TYR 125 Cb 0.59 -2.20 0.00 0.00 -0.31 0.00 0.00 39.34 37.42 3cqa n TYR 125 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3cqa n GLY 126 N 1.25 2.06 3.83 2.72 0.00 -1.26 -5.07 105.19 108.72 3cqa n GLY 126 Ca 0.10 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.78 3cqa n GLY 126 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3cqa s GLN 127 N -0.92 4.12 0.34 1.61 -0.21 -1.10 -4.97 119.66 118.53 3cqa s GLN 127 Ca 0.00 0.75 0.18 0.00 0.02 0.00 0.00 55.36 56.31 3cqa s GLN 127 Cb 0.00 -2.68 0.40 0.00 1.00 0.00 0.00 33.01 31.74 3cqa s GLN 127 CO 0.00 0.29 1.60 0.87 -2.12 0.00 0.00 175.29 175.93 3cqa h LYS 128 N 2.89 0.00 -0.20 2.91 1.79 -1.97 -3.23 116.57 118.76 3cqa h LYS 128 Ca -0.48 0.00 0.06 0.00 -2.18 0.00 0.00 60.65 58.05 3cqa h LYS 128 Cb 1.18 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 31.83 3cqa h LYS 128 CO 0.65 0.41 0.15 0.00 -1.08 0.00 0.00 179.45 179.59 3cqa h ALA 129 N 1.59 2.10 -0.02 3.86 0.00 -1.94 -2.28 119.26 122.58 3cqa h ALA 129 Ca -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 3cqa h ALA 129 Cb 1.12 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.93 3cqa h ALA 129 CO 0.05 -0.26 -0.12 0.44 0.00 0.00 0.00 179.25 179.37 3cqa n ILE 130 N -4.33 0.00 -3.16 0.00 -5.35 -1.22 -1.63 119.36 103.67 3cqa n ILE 130 Ca 0.02 -0.26 -0.40 0.00 -0.27 0.00 0.00 62.75 61.84 3cqa n ILE 130 Cb 0.29 0.71 -0.07 0.00 -1.74 0.00 0.00 39.64 38.84 3cqa n ILE 130 CO 0.00 0.00 0.00 -0.76 -1.76 0.00 0.00 176.55 174.03 3cqa s LEU 131 N -2.19 4.09 0.08 7.28 1.43 -0.86 -4.46 118.68 124.07 3cqa s LEU 131 Ca 0.31 0.69 0.08 0.00 -1.03 0.00 0.00 54.13 54.17 3cqa s LEU 131 Cb 0.20 -2.79 -0.03 0.00 0.03 0.00 0.00 46.19 43.59 3cqa s LEU 131 CO 0.40 -0.29 -0.20 -0.36 0.23 0.00 0.00 176.35 176.12 3cqa s PHE 132 N 2.17 1.75 -0.14 0.29 0.40 -0.21 -1.66 117.98 120.58 3cqa s PHE 132 Ca 0.25 -0.40 0.01 0.00 -0.60 0.00 0.00 56.93 56.19 3cqa s PHE 132 Cb -0.16 -0.99 0.00 0.00 0.51 0.00 0.00 43.02 42.39 3cqa s PHE 132 CO 0.09 0.16 -0.19 -0.51 0.70 0.00 0.00 175.22 175.48 3cqa s LEU 133 N -1.68 2.31 -0.33 -0.37 1.43 -0.09 0.18 118.68 120.14 3cqa s LEU 133 Ca 0.06 -0.52 -0.26 0.00 -1.03 0.00 0.00 54.13 52.38 3cqa s LEU 133 Cb -0.10 -1.51 0.01 0.00 0.03 0.00 0.00 46.19 44.63 3cqa s LEU 133 CO 0.03 0.10 0.95 -2.16 0.23 0.00 0.00 176.35 175.50 3cqa s PRO 134 N 0.74 3.97 0.01 1.29 0.04 -1.26 -1.27 135.00 138.51 3cqa s PRO 134 Ca -0.08 0.78 0.03 0.00 0.04 0.00 0.00 61.00 61.78 3cqa s PRO 134 Cb -0.16 -3.75 -0.03 0.00 0.04 0.00 0.00 34.50 30.59 3cqa s PRO 134 CO 0.01 -0.85 -0.06 -0.51 0.04 0.00 0.00 177.00 175.63 3cqa s LEU 135 N 3.40 3.22 0.74 -3.56 1.43 0.24 -4.90 118.68 119.26 3cqa s LEU 135 Ca 0.39 -0.13 -0.15 0.00 -1.03 0.00 0.00 54.13 53.21 3cqa s LEU 135 Cb -0.13 -1.85 0.05 0.00 0.03 0.00 0.00 46.19 44.29 3cqa s LEU 135 CO 0.16 0.28 1.24 -2.84 0.23 0.00 0.00 176.35 175.42 3cqa s PRO 136 N -1.48 2.00 0.00 1.29 0.02 -1.26 0.07 135.00 135.63 3cqa s PRO 136 Ca 0.18 1.89 0.32 0.00 0.02 0.00 0.00 61.00 63.40 3cqa s PRO 136 Cb -0.11 -1.80 1.89 0.00 0.02 0.00 0.00 34.50 34.50 3cqa s PRO 136 CO 0.08 -1.98 2.21 1.33 -0.33 0.00 0.00 177.00 178.32