#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 2.03 -2.74 -1.40 7.35 -1.26 -5.01 117.46 116.43 3cqa n PHE 1 Ca 0.00 -2.12 -0.43 0.00 -0.76 0.00 0.00 57.45 54.14 3cqa n PHE 1 Cb 0.00 -0.29 -0.03 0.00 0.35 0.00 0.00 39.48 39.51 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 -3.63 7.00 0.05 -2.13 0.01 -1.26 -5.03 114.94 109.96 3cqa s ASN 2 Ca 0.41 1.25 0.02 0.00 -0.71 0.00 0.00 52.86 53.83 3cqa s ASN 2 Cb 0.37 -2.51 -0.04 0.00 0.41 0.00 0.00 41.25 39.49 3cqa s ASN 2 CO 0.00 -0.63 0.05 -0.76 -1.51 0.00 0.00 177.10 174.25 3cqa s LEU 3 N 3.10 3.70 0.67 0.60 1.43 -1.26 -1.01 118.68 125.91 3cqa s LEU 3 Ca 0.41 -0.01 -0.11 0.00 -1.03 0.00 0.00 54.13 53.39 3cqa s LEU 3 Cb -0.15 -2.30 -0.01 0.00 0.03 0.00 0.00 46.19 43.76 3cqa s LEU 3 CO 0.07 0.21 1.05 -2.16 0.23 0.00 0.00 176.35 175.75 3cqa s PRO 4 N -2.09 3.17 0.79 1.29 0.04 -1.26 -4.61 135.00 132.33 3cqa s PRO 4 Ca 0.26 0.87 -0.09 0.00 0.04 0.00 0.00 61.00 62.08 3cqa s PRO 4 Cb -0.12 -2.02 0.11 0.00 0.04 0.00 0.00 34.50 32.51 3cqa s PRO 4 CO 0.18 -0.91 1.12 -1.25 0.04 0.00 0.00 177.00 176.18 3cqa s PRO 5 N -5.10 1.68 0.00 0.56 0.04 -1.26 -4.97 135.00 125.95 3cqa s PRO 5 Ca 0.57 -0.35 0.00 0.00 0.04 0.00 0.00 61.00 61.26 3cqa s PRO 5 Cb -0.13 -2.07 0.00 0.00 0.04 0.00 0.00 34.50 32.34 3cqa s PRO 5 CO 0.55 -1.64 0.00 0.41 0.04 0.00 0.00 177.00 176.36 3cqa n GLY 6 N -3.20 1.01 1.85 0.56 0.00 -1.26 -5.10 105.19 99.06 3cqa n GLY 6 Ca 0.11 -2.14 -0.11 0.00 0.00 0.00 0.00 46.02 43.89 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 -0.48 -0.68 1.61 0.23 -1.26 -5.07 115.26 109.61 3cqa n ASN 7 Ca 0.00 -2.22 0.06 0.00 -0.53 0.00 0.00 54.58 51.89 3cqa n ASN 7 Cb 0.00 1.06 0.17 0.00 -2.08 0.00 0.00 39.78 38.92 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 0.53 -0.32 -2.53 4.01 -1.26 -4.68 117.16 112.55 3cqa n TYR 8 Ca 0.04 -0.54 0.05 0.00 -0.16 0.00 0.00 57.90 57.29 3cqa n TYR 8 Cb 0.34 -0.05 0.20 0.00 -0.31 0.00 0.00 39.34 39.52 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 2.06 0.84 -6.42 -0.72 1.57 -1.98 -3.44 116.57 108.49 3cqa h LYS 9 Ca 0.00 -0.05 -0.63 0.00 -1.87 0.00 0.00 60.65 58.10 3cqa h LYS 9 Cb 0.81 -0.19 -0.16 0.00 0.08 0.00 0.00 32.23 32.77 3cqa h LYS 9 CO 0.02 0.56 -0.78 0.15 -0.57 0.00 0.00 179.45 178.83 3cqa s LYS 10 N -5.99 1.68 0.94 3.15 1.02 -1.26 -5.11 119.74 114.16 3cqa s LYS 10 Ca -0.12 -1.59 -0.11 0.00 0.02 0.00 0.00 55.97 54.17 3cqa s LYS 10 Cb 0.21 -1.87 0.16 0.00 -0.52 0.00 0.00 37.83 35.81 3cqa s LYS 10 CO 0.79 0.38 1.09 -1.25 -0.92 0.00 0.00 175.35 175.44 3cqa s PRO 11 N -3.06 0.87 0.16 -1.68 0.04 -1.26 -4.72 135.00 125.35 3cqa s PRO 11 Ca 0.25 1.08 -0.06 0.00 0.04 0.00 0.00 61.00 62.31 3cqa s PRO 11 Cb -0.07 -1.74 -0.02 0.00 0.04 0.00 0.00 34.50 32.71 3cqa s PRO 11 CO 0.13 -2.58 0.21 0.15 0.04 0.00 0.00 177.00 174.95 3cqa s LYS 12 N -4.75 1.10 -0.07 4.56 -0.14 0.16 -4.03 119.74 116.57 3cqa s LYS 12 Ca 0.65 -1.30 -0.02 0.00 -1.36 0.00 0.00 55.97 53.94 3cqa s LYS 12 Cb -0.21 0.33 -0.04 0.00 -1.68 0.00 0.00 37.83 36.24 3cqa s LYS 12 CO 0.59 -0.38 0.04 -0.51 -0.76 0.00 0.00 175.35 174.33 3cqa s LEU 13 N -3.01 3.77 -0.43 3.17 1.43 0.83 -0.46 118.68 123.99 3cqa s LEU 13 Ca 0.21 0.19 -0.08 0.00 -1.03 0.00 0.00 54.13 53.43 3cqa s LEU 13 Cb 0.05 -1.95 0.09 0.00 0.03 0.00 0.00 46.19 44.41 3cqa s LEU 13 CO 0.02 0.36 0.27 -0.76 0.23 0.00 0.00 176.35 176.47 3cqa s LEU 14 N -1.09 5.30 -0.25 1.79 1.43 -1.26 -0.12 118.68 124.49 3cqa s LEU 14 Ca 0.16 -1.69 -0.20 0.00 -1.03 0.00 0.00 54.13 51.36 3cqa s LEU 14 Cb -0.12 -1.97 -0.02 0.00 0.03 0.00 0.00 46.19 44.12 3cqa s LEU 14 CO 0.05 -0.58 0.62 -0.47 0.23 0.00 0.00 176.35 176.20 3cqa s TYR 15 N 1.37 3.29 -0.21 0.29 5.04 -0.21 -1.29 117.35 125.63 3cqa s TYR 15 Ca 0.04 0.81 -0.21 0.00 -2.44 0.00 0.00 57.07 55.28 3cqa s TYR 15 Cb -0.24 -2.82 -0.02 0.00 0.35 0.00 0.00 41.96 39.22 3cqa s TYR 15 CO 0.00 -0.30 0.63 0.00 -1.34 0.00 0.00 175.55 174.54 3cqa h SER 17 N 7.55 0.69 0.02 0.00 0.87 -1.59 0.71 113.55 121.80 3cqa h SER 17 Ca -0.31 0.01 0.01 0.00 -1.23 0.00 0.00 61.79 60.27 3cqa h SER 17 Cb 1.14 -0.14 -0.03 0.00 -0.44 0.00 0.00 62.40 62.93 3cqa h SER 17 CO 0.77 0.44 -0.30 -1.13 -0.53 0.00 0.00 176.83 176.08 3cqa h ASN 18 N 0.78 -0.94 -0.01 6.23 -1.24 -1.79 -3.30 115.58 115.32 3cqa h ASN 18 Ca 0.33 0.10 0.00 0.00 0.71 0.00 0.00 56.30 57.44 3cqa h ASN 18 Cb 0.28 0.35 0.00 0.00 0.73 0.00 0.00 38.32 39.68 3cqa h ASN 18 CO -0.11 -0.30 -0.06 0.61 -1.29 0.00 0.00 177.43 176.28 3cqa n GLY 19 N -1.27 -0.39 2.01 1.57 0.00 -1.24 -4.83 105.19 101.06 3cqa n GLY 19 Ca -0.04 -0.28 -0.01 0.00 0.00 0.00 0.00 46.02 45.69 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 0.64 0.36 3.90 -0.02 0.00 0.23 -5.03 105.19 105.28 3cqa n GLY 20 Ca 0.05 -0.91 -0.31 0.00 0.00 0.00 0.00 46.02 44.85 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 -2.03 3.49 0.04 1.61 3.76 -1.17 -4.64 115.29 116.34 3cqa s HIS 21 Ca 0.00 0.45 -0.15 0.00 -0.15 0.00 0.00 55.06 55.22 3cqa s HIS 21 Cb 0.00 -1.92 -0.06 0.00 1.11 0.00 0.00 32.58 31.71 3cqa s HIS 21 CO 0.00 0.49 0.44 -0.06 -0.85 0.00 0.00 174.74 174.77 3cqa s PHE 22 N -1.60 3.71 0.15 1.40 0.08 0.11 0.52 117.98 122.35 3cqa s PHE 22 Ca 0.39 1.01 -0.31 0.00 0.12 0.00 0.00 56.93 58.14 3cqa s PHE 22 Cb -0.12 -2.31 -0.08 0.00 -0.57 0.00 0.00 43.02 39.94 3cqa s PHE 22 CO 0.25 0.60 1.32 -1.17 -0.10 0.00 0.00 175.22 176.12 3cqa s LEU 23 N -1.28 4.39 -0.06 -0.37 2.96 -0.41 -1.50 118.68 122.41 3cqa s LEU 23 Ca 0.27 2.31 0.03 0.00 -0.22 0.00 0.00 54.13 56.52 3cqa s LEU 23 Cb -0.17 -3.60 0.01 0.00 0.50 0.00 0.00 46.19 42.94 3cqa s LEU 23 CO 0.15 -0.56 -0.14 -0.60 -1.32 0.00 0.00 176.35 173.89 3cqa s ARG 24 N 0.51 1.69 -0.37 1.98 3.52 0.72 -4.48 118.95 122.52 3cqa s ARG 24 Ca 0.60 -0.47 -0.04 0.00 -0.13 0.00 0.00 55.73 55.69 3cqa s ARG 24 Cb -0.35 -1.42 0.08 0.00 -1.56 0.00 0.00 34.95 31.69 3cqa s ARG 24 CO 0.34 0.10 0.14 0.42 -0.81 0.00 0.00 175.30 175.49 3cqa s ILE 25 N 0.44 3.47 0.50 4.11 1.01 -0.87 -1.74 121.20 128.12 3cqa s ILE 25 Ca -0.11 -1.60 -0.20 0.00 0.00 0.00 0.00 60.65 58.74 3cqa s ILE 25 Cb -0.14 -3.16 -0.08 0.00 0.01 0.00 0.00 42.46 39.10 3cqa s ILE 25 CO 0.03 -0.42 1.06 -0.76 0.00 0.00 0.00 174.94 174.86 3cqa s LEU 26 N 1.27 3.81 0.45 2.97 1.43 -0.45 -4.83 118.68 123.33 3cqa s LEU 26 Ca 0.02 1.98 0.22 0.00 -1.03 0.00 0.00 54.13 55.32 3cqa s LEU 26 Cb -0.21 -4.56 1.22 0.00 0.03 0.00 0.00 46.19 42.66 3cqa s LEU 26 CO -0.01 -0.90 1.85 -0.65 0.23 0.00 0.00 176.35 176.87 3cqa h PRO 27 N 1.43 0.27 0.00 1.29 0.11 -1.98 0.26 132.00 133.37 3cqa h PRO 27 Ca -0.49 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.60 3cqa h PRO 27 Cb 1.23 -0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.28 3cqa h PRO 27 CO 0.58 0.18 0.00 -0.40 -0.21 0.00 0.00 178.00 178.15 3cqa n ASP 28 N -4.45 0.00 0.00 -2.05 5.75 -1.26 -4.87 116.55 109.67 3cqa n ASP 28 Ca 0.20 -0.97 0.00 0.00 -0.01 0.00 0.00 54.79 54.02 3cqa n ASP 28 Cb 0.83 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.92 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 0.78 0.75 3.88 6.12 0.00 0.92 -4.97 105.19 112.66 3cqa n GLY 29 Ca 0.20 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.92 3cqa n GLY 29 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3cqa s THR 30 N -2.72 4.79 0.01 2.61 -4.23 -1.25 -0.99 115.64 113.86 3cqa s THR 30 Ca 0.00 0.59 0.06 0.00 -1.18 0.00 0.00 61.69 61.16 3cqa s THR 30 Cb 0.00 -3.76 -0.02 0.00 1.34 0.00 0.00 72.50 70.06 3cqa s THR 30 CO 0.00 -0.62 -0.18 -0.69 -0.54 0.00 0.00 174.62 172.59 3cqa s VAL 31 N -2.49 1.41 0.00 2.29 1.01 -1.26 -1.34 120.40 120.02 3cqa s VAL 31 Ca 0.51 -0.89 0.00 0.00 0.00 0.00 0.00 61.98 61.60 3cqa s VAL 31 Cb -0.10 -1.20 0.00 0.00 0.00 0.00 0.00 36.38 35.08 3cqa s VAL 31 CO 0.35 0.29 0.00 -0.90 0.00 0.00 0.00 175.10 174.84 3cqa n ASP 32 N 2.35 0.00 -4.18 3.32 5.75 -0.71 -4.51 116.55 118.57 3cqa n ASP 32 Ca -0.16 -0.09 -0.15 0.00 -0.01 0.00 0.00 54.79 54.38 3cqa n ASP 32 Cb 0.54 0.00 -0.11 0.00 -1.03 0.00 0.00 41.12 40.52 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 -0.23 0.86 0.01 6.12 0.00 -0.30 -0.20 107.32 113.57 3cqa s GLY 33 Ca 0.00 -1.19 -0.04 0.00 0.00 0.00 0.00 44.72 43.49 3cqa s GLY 33 CO 0.00 -1.26 0.07 -1.08 0.00 0.00 0.00 173.10 170.82 3cqa s THR 34 N -2.42 0.09 -1.44 0.90 -1.32 -0.57 -4.83 115.64 106.05 3cqa s THR 34 Ca 0.06 -0.73 0.25 0.00 -1.21 0.00 0.00 61.69 60.06 3cqa s THR 34 Cb -0.03 -0.34 0.12 0.00 -1.51 0.00 0.00 72.50 70.74 3cqa s THR 34 CO 0.00 -0.40 1.43 0.54 -2.21 0.00 0.00 174.62 173.98 3cqa n ARG 35 N 1.63 0.50 -2.34 7.08 1.74 -1.26 -0.71 116.66 123.28 3cqa n ARG 35 Ca -0.22 -0.31 -0.41 0.00 -0.77 0.00 0.00 57.85 56.13 3cqa n ARG 35 Cb 0.56 -1.49 -0.03 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 -2.72 6.00 0.35 0.55 2.15 -1.26 -4.87 116.67 116.87 3cqa s ASP 36 Ca 0.18 0.24 0.26 0.00 0.43 0.00 0.00 52.55 53.66 3cqa s ASP 36 Cb 0.18 -2.54 1.24 0.00 -0.30 0.00 0.00 42.92 41.50 3cqa s ASP 36 CO 0.61 -1.82 1.79 0.03 -0.17 0.00 0.00 175.17 175.61 3cqa h ARG 37 N 11.57 0.00 -0.01 4.34 3.08 -2.01 -1.62 114.38 129.74 3cqa h ARG 37 Ca -0.27 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.78 3cqa h ARG 37 Cb 1.10 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.15 3cqa h ARG 37 CO 1.19 0.00 -0.02 -1.13 -1.07 0.00 0.00 179.97 178.94 3cqa n SER 38 N -2.42 1.37 -4.77 7.04 3.41 -1.26 -4.92 113.62 112.07 3cqa n SER 38 Ca 0.00 -1.41 -0.41 0.00 -0.26 0.00 0.00 58.87 56.79 3cqa n SER 38 Cb 0.15 0.01 -0.00 0.00 -0.26 0.00 0.00 64.21 64.11 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 0.03 3.81 -0.75 4.04 -0.08 -0.61 -4.90 116.55 118.08 3cqa n ASP 39 Ca 0.19 1.22 0.10 0.00 -1.51 0.00 0.00 54.79 54.79 3cqa n ASP 39 Cb 0.34 -1.62 0.30 0.00 2.34 0.00 0.00 41.12 42.48 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 0.53 1.97 -0.19 -0.67 1.13 -1.26 -4.12 117.38 114.78 3cqa n GLN 40 Ca 0.02 -1.48 0.09 0.00 -1.94 0.00 0.00 57.00 53.69 3cqa n GLN 40 Cb 0.39 -1.41 0.17 0.00 0.11 0.00 0.00 30.24 29.49 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 0.70 0.17 0.54 1.08 8.25 -1.26 -4.57 115.22 120.12 3cqa n HIS 41 Ca 0.17 -1.04 0.06 0.00 -0.26 0.00 0.00 57.72 56.65 3cqa n HIS 41 Cb 0.40 -0.19 0.01 0.00 1.12 0.00 0.00 29.99 31.33 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 -1.27 0.00 -2.71 1.59 -5.35 -1.26 -2.04 119.36 108.32 3cqa n ILE 42 Ca 0.17 -0.39 -0.43 0.00 -0.27 0.00 0.00 62.75 61.84 3cqa n ILE 42 Cb 0.69 1.16 -0.03 0.00 -1.74 0.00 0.00 39.64 39.72 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 -1.48 3.95 -0.05 6.28 1.11 -1.26 -4.45 119.66 123.75 3cqa s GLN 43 Ca 0.11 0.83 0.06 0.00 0.01 0.00 0.00 55.36 56.36 3cqa s GLN 43 Cb 0.10 -3.78 -0.01 0.00 -1.01 0.00 0.00 33.01 28.31 3cqa s GLN 43 CO 0.29 -0.95 -0.24 -0.51 0.01 0.00 0.00 175.29 173.89 3cqa s LEU 44 N 3.64 2.16 -0.26 2.90 1.43 0.39 -1.66 118.68 127.29 3cqa s LEU 44 Ca 0.42 -0.47 -0.08 0.00 -1.03 0.00 0.00 54.13 52.97 3cqa s LEU 44 Cb -0.12 -1.40 -0.04 0.00 0.03 0.00 0.00 46.19 44.67 3cqa s LEU 44 CO 0.18 0.26 0.11 -1.58 0.23 0.00 0.00 176.35 175.55 3cqa s GLN 45 N -0.26 3.75 0.09 1.70 2.00 0.14 0.38 119.66 127.47 3cqa s GLN 45 Ca -0.00 -0.43 -0.01 0.00 -2.00 0.00 0.00 55.36 52.92 3cqa s GLN 45 Cb -0.13 -3.42 -0.04 0.00 0.80 0.00 0.00 33.01 30.21 3cqa s GLN 45 CO 0.03 -0.18 0.26 -0.51 -0.50 0.00 0.00 175.29 174.39 3cqa s LEU 46 N 1.63 4.33 0.00 3.68 1.02 -1.26 -0.84 118.68 127.24 3cqa s LEU 46 Ca 0.06 0.32 -0.08 0.00 0.02 0.00 0.00 54.13 54.46 3cqa s LEU 46 Cb -0.15 -3.03 0.00 0.00 0.02 0.00 0.00 46.19 43.03 3cqa s LEU 46 CO 0.06 0.12 0.15 -0.94 0.02 0.00 0.00 176.35 175.76 3cqa s SER 47 N -2.62 0.01 -0.16 2.29 1.04 -0.88 -4.78 113.70 108.60 3cqa s SER 47 Ca 0.36 -0.19 -0.13 0.00 0.48 0.00 0.00 55.95 56.47 3cqa s SER 47 Cb -0.13 0.21 -0.05 0.00 0.10 0.00 0.00 66.02 66.16 3cqa s SER 47 CO 0.28 -0.38 0.26 0.00 0.98 0.00 0.00 173.24 174.38 3cqa s ALA 48 N -1.40 3.63 -0.16 5.32 0.00 -1.26 -1.45 121.76 126.45 3cqa s ALA 48 Ca -0.15 -0.49 -0.18 0.00 0.00 0.00 0.00 51.96 51.14 3cqa s ALA 48 Cb -0.07 -2.33 -0.23 0.00 0.00 0.00 0.00 23.12 20.49 3cqa s ALA 48 CO 0.02 0.16 0.38 1.49 0.00 0.00 0.00 175.76 177.81 3cqa h GLU 49 N 6.46 0.12 -4.15 0.00 4.57 -1.26 -3.48 114.58 116.84 3cqa h GLU 49 Ca -0.43 -0.20 -0.13 0.00 -1.18 0.00 0.00 59.36 57.42 3cqa h GLU 49 Cb 1.17 0.08 -0.14 0.00 -0.16 0.00 0.00 28.75 29.69 3cqa h GLU 49 CO 0.74 1.10 -0.54 -1.12 -1.18 0.00 0.00 179.01 178.01 3cqa s SER 50 N -6.89 0.27 -0.02 1.04 0.01 -1.24 -5.03 113.70 101.84 3cqa s SER 50 Ca -0.24 -0.97 -0.35 0.00 1.31 0.00 0.00 55.95 55.69 3cqa s SER 50 Cb 0.05 0.30 -0.13 0.00 0.21 0.00 0.00 66.02 66.45 3cqa s SER 50 CO 0.68 -0.72 1.72 0.52 0.41 0.00 0.00 173.24 175.85 3cqa n VAL 51 N -0.05 0.31 -0.58 3.43 0.31 -1.26 -0.70 118.33 119.79 3cqa n VAL 51 Ca -0.10 -0.06 0.00 0.00 -0.01 0.00 0.00 64.34 64.17 3cqa n VAL 51 Cb 0.63 -1.58 0.00 0.00 -0.91 0.00 0.00 33.84 31.98 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 3.89 1.25 3.33 2.92 0.00 -1.26 -5.02 105.19 110.31 3cqa n GLY 52 Ca 0.21 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.90 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 -0.23 3.28 0.10 1.61 2.02 0.12 -0.72 118.70 124.88 3cqa s GLU 53 Ca 0.00 -0.73 0.02 0.00 0.02 0.00 0.00 54.97 54.27 3cqa s GLU 53 Cb 0.00 -2.54 -0.04 0.00 0.10 0.00 0.00 34.13 31.65 3cqa s GLU 53 CO 0.00 0.22 -0.07 0.14 0.02 0.00 0.00 175.26 175.57 3cqa s VAL 54 N 0.32 0.70 0.10 2.63 -7.23 0.05 -0.69 120.40 116.29 3cqa s VAL 54 Ca -0.13 -1.92 0.04 0.00 -1.81 0.00 0.00 61.98 58.17 3cqa s VAL 54 Cb -0.16 -1.66 -0.04 0.00 0.56 0.00 0.00 36.38 35.08 3cqa s VAL 54 CO 0.06 -0.86 0.05 -0.31 -0.31 0.00 0.00 175.10 173.74 3cqa s TYR 55 N -3.56 3.08 -0.20 2.82 2.02 -0.53 -1.24 117.35 119.75 3cqa s TYR 55 Ca 0.11 0.01 -0.00 0.00 -0.37 0.00 0.00 57.07 56.82 3cqa s TYR 55 Cb 0.05 -1.55 0.05 0.00 -0.40 0.00 0.00 41.96 40.11 3cqa s TYR 55 CO -0.04 0.51 -0.04 0.42 -1.57 0.00 0.00 175.55 174.82 3cqa s ILE 56 N -1.44 1.22 -0.07 2.71 1.01 -1.26 -2.08 121.20 121.27 3cqa s ILE 56 Ca 0.28 -0.86 0.05 0.00 0.00 0.00 0.00 60.65 60.12 3cqa s ILE 56 Cb -0.11 -1.46 -0.00 0.00 0.01 0.00 0.00 42.46 40.89 3cqa s ILE 56 CO 0.21 0.00 -0.23 -0.75 0.00 0.00 0.00 174.94 174.16 3cqa s LYS 57 N 1.56 2.63 0.02 2.79 2.20 -0.02 -0.46 119.74 128.47 3cqa s LYS 57 Ca -0.02 -0.84 -0.30 0.00 -0.36 0.00 0.00 55.97 54.45 3cqa s LYS 57 Cb -0.17 -2.12 -0.07 0.00 -1.51 0.00 0.00 37.83 33.96 3cqa s LYS 57 CO -0.07 0.26 1.61 0.45 -0.36 0.00 0.00 175.35 177.25 3cqa s SER 58 N 0.11 6.66 0.37 1.43 0.15 -0.07 0.28 113.70 122.62 3cqa s SER 58 Ca -0.11 2.36 0.19 0.00 0.70 0.00 0.00 55.95 59.09 3cqa s SER 58 Cb -0.15 -2.55 0.53 0.00 -1.71 0.00 0.00 66.02 62.13 3cqa s SER 58 CO 0.06 -0.87 1.66 0.71 1.20 0.00 0.00 173.24 175.99 3cqa h THR 59 N 5.04 0.73 0.00 6.45 1.35 -1.66 0.18 112.91 125.00 3cqa h THR 59 Ca -0.41 -1.62 -0.14 0.00 -0.55 0.00 0.00 66.41 63.69 3cqa h THR 59 Cb 1.19 2.06 0.01 0.00 -1.73 0.00 0.00 68.15 69.68 3cqa h THR 59 CO 0.93 0.35 -0.54 -0.08 -0.25 0.00 0.00 175.52 175.92 3cqa h GLU 60 N 0.00 0.37 0.00 4.72 4.57 -1.81 -3.38 114.58 119.04 3cqa h GLU 60 Ca -0.00 -0.40 0.00 0.00 -1.18 0.00 0.00 59.36 57.78 3cqa h GLU 60 Cb 1.03 0.11 0.00 0.00 -0.16 0.00 0.00 28.75 29.73 3cqa h GLU 60 CO 0.05 1.08 -1.28 0.25 -1.18 0.00 0.00 179.01 177.93 3cqa n THR 61 N -4.27 0.00 -0.77 0.32 -2.24 -1.24 -5.00 114.28 101.09 3cqa n THR 61 Ca -0.10 -0.27 0.00 0.00 -2.27 0.00 0.00 64.05 61.41 3cqa n THR 61 Cb 0.65 0.45 0.00 0.00 -2.10 0.00 0.00 70.33 69.33 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 1.64 1.00 3.77 3.38 0.00 0.62 -5.02 105.19 110.56 3cqa n GLY 62 Ca -0.01 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.62 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 4.30 -0.11 1.61 -0.21 -1.25 -4.71 119.66 119.10 3cqa s GLN 63 Ca 0.00 1.82 -0.10 0.00 0.02 0.00 0.00 55.36 57.10 3cqa s GLN 63 Cb 0.00 -2.87 -0.05 0.00 1.00 0.00 0.00 33.01 31.09 3cqa s GLN 63 CO 0.00 -0.10 0.23 0.71 -2.12 0.00 0.00 175.29 174.01 3cqa s TYR 64 N -1.33 3.59 0.29 0.91 1.51 0.47 -0.89 117.35 121.89 3cqa s TYR 64 Ca 0.52 0.63 -0.29 0.00 -1.01 0.00 0.00 57.07 56.92 3cqa s TYR 64 Cb -0.31 -2.12 -0.10 0.00 -0.11 0.00 0.00 41.96 39.32 3cqa s TYR 64 CO 0.39 0.58 1.30 -1.17 -1.11 0.00 0.00 175.55 175.54 3cqa s LEU 65 N -0.62 4.43 0.11 -1.29 2.96 0.39 0.44 118.68 125.09 3cqa s LEU 65 Ca 0.17 2.59 -0.11 0.00 -0.22 0.00 0.00 54.13 56.56 3cqa s LEU 65 Cb -0.13 -3.64 0.01 0.00 0.50 0.00 0.00 46.19 42.93 3cqa s LEU 65 CO 0.06 -0.51 0.25 0.00 -1.32 0.00 0.00 176.35 174.83 3cqa s ALA 66 N -0.78 -0.37 -0.10 5.97 0.00 -0.33 -4.39 121.76 121.76 3cqa s ALA 66 Ca 0.51 -0.51 0.02 0.00 0.00 0.00 0.00 51.96 51.98 3cqa s ALA 66 Cb -0.38 0.58 0.01 0.00 0.00 0.00 0.00 23.12 23.33 3cqa s ALA 66 CO 0.48 -0.56 -0.16 1.41 0.00 0.00 0.00 175.76 176.92 3cqa s MET 67 N -3.86 2.28 0.85 0.00 1.75 -0.58 -1.16 119.30 118.58 3cqa s MET 67 Ca 0.06 -0.59 -0.13 0.00 -1.25 0.00 0.00 55.69 53.77 3cqa s MET 67 Cb 0.04 -1.87 0.19 0.00 2.84 0.00 0.00 34.83 36.03 3cqa s MET 67 CO -0.10 -0.00 1.16 -0.40 -0.65 0.00 0.00 175.02 175.03 3cqa n ASP 68 N 4.00 0.21 0.30 1.11 5.68 -0.32 -4.81 116.55 122.71 3cqa n ASP 68 Ca -0.20 -1.49 0.17 0.00 -0.50 0.00 0.00 54.79 52.77 3cqa n ASP 68 Cb 0.52 -0.87 0.94 0.00 -1.14 0.00 0.00 41.12 40.56 3cqa n ASP 68 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3cqa h THR 69 N -1.57 0.34 -0.52 2.12 1.03 -2.01 -0.84 112.91 111.47 3cqa h THR 69 Ca -0.37 -0.19 0.00 0.00 -0.01 0.00 0.00 66.41 65.84 3cqa h THR 69 Cb 1.06 1.14 0.00 0.00 -1.07 0.00 0.00 68.15 69.28 3cqa h THR 69 CO 0.28 0.03 0.00 0.47 -0.01 0.00 0.00 175.52 176.29 3cqa n ASP 70 N -3.51 4.80 -0.02 0.00 8.00 -1.26 -4.96 116.55 119.60 3cqa n ASP 70 Ca -0.02 -2.71 -0.00 0.00 0.71 0.00 0.00 54.79 52.76 3cqa n ASP 70 Cb 0.14 -0.59 -0.00 0.00 -0.02 0.00 0.00 41.12 40.65 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 0.55 0.47 3.75 0.44 0.00 -0.32 -4.64 105.19 105.44 3cqa n GLY 71 Ca 0.25 -0.37 -0.37 0.00 0.00 0.00 0.00 46.02 45.52 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 -0.07 4.31 0.43 0.99 1.43 -1.26 0.07 118.68 124.58 3cqa s LEU 72 Ca 0.00 0.73 -0.23 0.00 -1.03 0.00 0.00 54.13 53.60 3cqa s LEU 72 Cb 0.00 -2.54 -0.09 0.00 0.03 0.00 0.00 46.19 43.59 3cqa s LEU 72 CO 0.00 0.12 1.06 -0.76 0.23 0.00 0.00 176.35 177.00 3cqa s LEU 73 N 0.13 4.03 0.20 1.79 1.43 -1.26 -1.18 118.68 123.83 3cqa s LEU 73 Ca 0.22 2.03 -0.16 0.00 -1.03 0.00 0.00 54.13 55.19 3cqa s LEU 73 Cb -0.15 -4.31 0.02 0.00 0.03 0.00 0.00 46.19 41.78 3cqa s LEU 73 CO 0.09 -0.63 0.49 -0.72 0.23 0.00 0.00 176.35 175.80 3cqa s TYR 74 N -1.75 0.02 -0.19 0.29 1.13 -0.31 -4.46 117.35 112.08 3cqa s TYR 74 Ca 0.61 -0.38 -0.13 0.00 -1.41 0.00 0.00 57.07 55.77 3cqa s TYR 74 Cb -0.21 0.31 -0.05 0.00 -1.10 0.00 0.00 41.96 40.91 3cqa s TYR 74 CO 0.26 -0.91 0.26 0.20 -2.51 0.00 0.00 175.55 172.85 3cqa s GLY 75 N -2.91 2.10 -0.13 5.49 0.00 -0.16 -1.19 107.32 110.53 3cqa s GLY 75 Ca 0.12 -0.61 -0.05 0.00 0.00 0.00 0.00 44.72 44.19 3cqa s GLY 75 CO -0.00 0.46 0.05 -0.45 0.00 0.00 0.00 173.10 173.15 3cqa s SER 76 N 0.71 5.57 0.37 1.64 0.15 0.17 -4.77 113.70 117.54 3cqa s SER 76 Ca 0.14 0.17 0.13 0.00 0.70 0.00 0.00 55.95 57.09 3cqa s SER 76 Cb -0.13 -1.77 0.72 0.00 -1.71 0.00 0.00 66.02 63.13 3cqa s SER 76 CO 0.04 0.31 1.82 1.56 1.20 0.00 0.00 173.24 178.17 3cqa h GLN 77 N 5.71 0.00 -5.41 5.44 1.08 -1.91 0.13 115.11 120.17 3cqa h GLN 77 Ca -0.46 0.00 -0.41 0.00 -1.45 0.00 0.00 58.65 56.33 3cqa h GLN 77 Cb 1.19 0.00 -0.18 0.00 -0.05 0.00 0.00 27.48 28.44 3cqa h GLN 77 CO 0.61 0.37 -0.76 0.95 -0.95 0.00 0.00 178.83 179.05 3cqa s THR 78 N -4.17 1.31 0.13 -0.54 -4.23 -1.26 -4.79 115.64 102.09 3cqa s THR 78 Ca -0.03 -1.69 -0.30 0.00 -1.18 0.00 0.00 61.69 58.50 3cqa s THR 78 Cb 0.14 -1.50 -0.06 0.00 1.34 0.00 0.00 72.50 72.42 3cqa s THR 78 CO 0.72 -0.40 1.05 -2.16 -0.54 0.00 0.00 174.62 173.29 3cqa s PRO 79 N -2.60 4.61 0.32 3.99 0.04 -1.26 -4.85 135.00 135.25 3cqa s PRO 79 Ca 0.08 1.61 -0.03 0.00 0.04 0.00 0.00 61.00 62.70 3cqa s PRO 79 Cb -0.05 -3.33 0.01 0.00 0.04 0.00 0.00 34.50 31.17 3cqa s PRO 79 CO 0.03 0.08 0.47 0.27 0.04 0.00 0.00 177.00 177.90 3cqa n ASN 80 N 2.76 -1.33 0.20 6.66 0.23 -1.26 -5.03 115.26 117.50 3cqa n ASN 80 Ca 0.03 -2.67 0.16 0.00 -0.53 0.00 0.00 54.58 51.58 3cqa n ASN 80 Cb 0.48 2.43 0.79 0.00 -2.08 0.00 0.00 39.78 41.39 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 1.98 1.90 0.00 -2.53 0.00 -1.99 -0.26 119.26 118.36 3cqa h ALA 81 Ca -0.25 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.65 3cqa h ALA 81 Cb 1.07 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.88 3cqa h ALA 81 CO 0.34 -0.26 0.00 0.39 0.00 0.00 0.00 179.25 179.71 3cqa n GLU 82 N -4.00 0.48 0.00 0.00 1.02 -1.26 -3.36 120.64 113.52 3cqa n GLU 82 Ca 0.01 0.02 0.11 0.00 -0.02 0.00 0.00 57.16 57.29 3cqa n GLU 82 Cb 0.30 -1.50 0.05 0.00 -0.02 0.00 0.00 31.44 30.27 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 -2.69 4.44 0.04 0.00 1.43 -1.21 -4.44 118.68 116.24 3cqa s LEU 84 Ca 0.16 1.17 0.05 0.00 -1.03 0.00 0.00 54.13 54.48 3cqa s LEU 84 Cb 0.18 -2.91 -0.02 0.00 0.03 0.00 0.00 46.19 43.46 3cqa s LEU 84 CO 0.66 0.13 -0.15 -0.36 0.23 0.00 0.00 176.35 176.87 3cqa s PHE 85 N -0.35 1.33 -0.38 0.29 0.08 -0.37 -1.43 117.98 117.14 3cqa s PHE 85 Ca 0.31 -0.35 -0.21 0.00 0.12 0.00 0.00 56.93 56.79 3cqa s PHE 85 Cb -0.18 -0.79 0.01 0.00 -0.57 0.00 0.00 43.02 41.49 3cqa s PHE 85 CO 0.17 0.04 0.65 -0.51 -0.10 0.00 0.00 175.22 175.48 3cqa s LEU 86 N -1.14 4.30 -0.25 -0.37 1.43 0.81 -0.77 118.68 122.69 3cqa s LEU 86 Ca 0.03 0.04 -0.19 0.00 -1.03 0.00 0.00 54.13 52.97 3cqa s LEU 86 Cb -0.08 -2.80 -0.02 0.00 0.03 0.00 0.00 46.19 43.32 3cqa s LEU 86 CO 0.01 -0.66 0.57 -0.70 0.23 0.00 0.00 176.35 175.80 3cqa s GLU 87 N 2.79 4.10 0.11 1.70 2.12 0.10 -1.88 118.70 127.74 3cqa s GLU 87 Ca 0.25 0.43 0.02 0.00 0.36 0.00 0.00 54.97 56.03 3cqa s GLU 87 Cb -0.14 -3.64 -0.04 0.00 0.26 0.00 0.00 34.13 30.56 3cqa s GLU 87 CO 0.16 -0.36 -0.07 1.03 -0.54 0.00 0.00 175.26 175.48 3cqa s ARG 88 N 2.33 0.88 0.44 4.30 1.81 -0.38 -4.70 118.95 123.64 3cqa s ARG 88 Ca 0.24 -1.36 -0.21 0.00 -1.72 0.00 0.00 55.73 52.67 3cqa s ARG 88 Cb -0.16 -0.29 -0.10 0.00 -0.45 0.00 0.00 34.95 33.96 3cqa s ARG 88 CO 0.09 0.00 1.00 -1.17 -0.68 0.00 0.00 175.30 174.54 3cqa s LEU 89 N -3.07 3.95 -0.01 2.53 2.96 -0.18 -0.70 118.68 124.16 3cqa s LEU 89 Ca 0.13 1.84 -0.03 0.00 -0.22 0.00 0.00 54.13 55.85 3cqa s LEU 89 Cb 0.05 -4.47 0.00 0.00 0.50 0.00 0.00 46.19 42.27 3cqa s LEU 89 CO -0.04 -0.53 0.07 -0.70 -1.32 0.00 0.00 176.35 173.84 3cqa s GLU 90 N -3.04 0.21 -1.49 1.98 2.56 0.80 -4.81 118.70 114.91 3cqa s GLU 90 Ca 0.63 -0.12 -0.14 0.00 0.00 0.00 0.00 54.97 55.34 3cqa s GLU 90 Cb -0.14 0.09 0.11 0.00 2.00 0.00 0.00 34.13 36.18 3cqa s GLU 90 CO 0.18 -0.04 0.71 0.39 -0.56 0.00 0.00 175.26 175.95 3cqa n GLU 91 N 2.47 -3.79 -2.42 4.30 1.02 -1.26 -0.80 120.64 120.15 3cqa n GLU 91 Ca -0.16 0.46 -0.11 0.00 -0.02 0.00 0.00 57.16 57.33 3cqa n GLU 91 Cb 0.58 -5.23 -0.01 0.00 -0.02 0.00 0.00 31.44 26.77 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 -2.54 -3.64 0.02 1.62 4.13 -1.26 -4.55 115.26 109.04 3cqa n ASN 92 Ca 0.03 0.22 0.00 0.00 1.68 0.00 0.00 54.58 56.52 3cqa n ASN 92 Cb 0.52 -3.12 0.00 0.00 -1.54 0.00 0.00 39.78 35.64 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 -3.28 -2.19 -2.37 3.10 -0.00 0.02 -5.15 115.22 105.35 3cqa n HIS 93 Ca -0.13 0.10 -0.24 0.00 -0.00 0.00 0.00 57.72 57.44 3cqa n HIS 93 Cb 0.60 0.71 0.08 0.00 -0.00 0.00 0.00 29.99 31.37 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 -2.00 2.56 -0.09 1.57 1.51 0.00 -4.82 117.35 116.08 3cqa s TYR 94 Ca 0.00 0.18 -0.00 0.00 -1.01 0.00 0.00 57.07 56.23 3cqa s TYR 94 Cb 0.00 -3.11 -0.03 0.00 -0.11 0.00 0.00 41.96 38.72 3cqa s TYR 94 CO 0.00 -1.41 -0.07 -0.80 -1.11 0.00 0.00 175.55 172.16 3cqa s ASN 95 N -4.56 4.64 0.17 2.29 -0.87 0.18 -0.14 114.94 116.65 3cqa s ASN 95 Ca 0.61 -0.06 0.09 0.00 -1.57 0.00 0.00 52.86 51.93 3cqa s ASN 95 Cb -0.09 -1.33 -0.04 0.00 -0.02 0.00 0.00 41.25 39.76 3cqa s ASN 95 CO 0.43 0.31 -0.18 0.42 -2.57 0.00 0.00 177.10 175.51 3cqa s THR 96 N -0.48 1.87 -0.16 1.60 -4.23 0.12 -1.21 115.64 113.15 3cqa s THR 96 Ca 0.07 -1.96 -0.02 0.00 -1.18 0.00 0.00 61.69 58.60 3cqa s THR 96 Cb -0.12 -1.89 0.05 0.00 1.34 0.00 0.00 72.50 71.88 3cqa s THR 96 CO 0.02 -0.32 -0.00 -0.31 -0.54 0.00 0.00 174.62 173.46 3cqa s TYR 97 N -2.10 1.24 -0.18 3.99 2.02 -1.26 -1.25 117.35 119.81 3cqa s TYR 97 Ca 0.17 -0.85 -0.09 0.00 -0.37 0.00 0.00 57.07 55.93 3cqa s TYR 97 Cb -0.05 -1.10 -0.05 0.00 -0.40 0.00 0.00 41.96 40.36 3cqa s TYR 97 CO 0.07 -0.57 0.12 0.42 -1.57 0.00 0.00 175.55 174.02 3cqa s ILE 98 N 1.79 5.29 -0.06 2.71 1.01 -0.79 -1.13 121.20 130.02 3cqa s ILE 98 Ca 0.00 0.14 -0.32 0.00 0.00 0.00 0.00 60.65 60.47 3cqa s ILE 98 Cb -0.16 -3.39 -0.10 0.00 0.01 0.00 0.00 42.46 38.82 3cqa s ILE 98 CO -0.07 0.48 1.95 -0.24 0.00 0.00 0.00 174.94 177.06 3cqa n SER 99 N 3.23 3.68 -0.19 3.58 2.88 0.40 -0.13 113.62 127.07 3cqa n SER 99 Ca -0.17 0.88 -0.08 0.00 -1.33 0.00 0.00 58.87 58.17 3cqa n SER 99 Cb 0.53 -1.44 0.02 0.00 -0.75 0.00 0.00 64.21 62.56 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 10.20 0.81 0.00 -1.46 3.64 -1.56 0.18 116.57 128.38 3cqa h LYS 100 Ca -0.48 -0.16 -0.01 0.00 -1.27 0.00 0.00 60.65 58.73 3cqa h LYS 100 Cb 1.26 -0.12 -0.00 0.00 -0.41 0.00 0.00 32.23 32.96 3cqa h LYS 100 CO 0.95 0.73 -0.03 0.00 -2.27 0.00 0.00 179.45 178.84 3cqa h ALA 101 N 1.04 1.28 0.00 5.00 0.00 -1.77 -2.74 119.26 122.07 3cqa h ALA 101 Ca 0.17 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 55.00 3cqa h ALA 101 Cb 0.24 -0.00 -0.12 0.00 0.00 0.00 0.00 17.79 17.91 3cqa h ALA 101 CO -0.01 0.03 -0.64 0.72 0.00 0.00 0.00 179.25 179.35 3cqa n HIS 102 N -3.51 0.00 0.23 0.00 8.25 -0.84 -4.85 115.22 114.50 3cqa n HIS 102 Ca -0.03 -1.11 0.07 0.00 -0.26 0.00 0.00 57.72 56.39 3cqa n HIS 102 Cb 0.12 -0.21 0.59 0.00 1.12 0.00 0.00 29.99 31.61 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 0.91 1.90 0.00 -1.41 0.00 -0.34 -0.98 119.26 119.33 3cqa h ALA 103 Ca -0.07 -0.04 -0.03 0.00 0.00 0.00 0.00 54.91 54.77 3cqa h ALA 103 Cb 1.30 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 19.06 3cqa h ALA 103 CO 0.03 0.08 -0.13 1.05 0.00 0.00 0.00 179.25 180.28 3cqa h GLU 104 N 0.05 0.00 -0.24 0.00 9.09 -1.86 -1.58 114.58 120.05 3cqa h GLU 104 Ca 0.01 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.42 3cqa h GLU 104 Cb 0.08 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.18 3cqa h GLU 104 CO 0.00 0.13 0.00 1.63 0.05 0.00 0.00 179.01 180.82 3cqa n LYS 105 N -3.52 2.21 -3.60 1.06 5.02 -0.38 -4.97 118.16 113.97 3cqa n LYS 105 Ca -0.01 -1.81 -0.20 0.00 -2.02 0.00 0.00 58.31 54.26 3cqa n LYS 105 Cb 0.27 -1.47 0.05 0.00 -0.02 0.00 0.00 35.03 33.86 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 1.06 -2.04 -4.63 4.39 3.02 -0.59 -4.94 115.26 111.53 3cqa n ASN 106 Ca 0.18 -0.78 -0.40 0.00 -0.03 0.00 0.00 54.58 53.55 3cqa n ASN 106 Cb 0.51 -4.35 -0.07 0.00 -0.61 0.00 0.00 39.78 35.27 3cqa n ASN 106 CO 0.00 0.00 0.00 0.26 -2.62 0.00 0.00 177.26 174.90 3cqa s TRP 107 N -3.57 3.30 0.33 3.10 0.52 -1.23 -4.63 118.94 116.75 3cqa s TRP 107 Ca 0.07 0.74 0.08 0.00 0.02 0.00 0.00 56.10 57.01 3cqa s TRP 107 Cb -0.02 -2.76 -0.03 0.00 -1.15 0.00 0.00 33.47 29.51 3cqa s TRP 107 CO 0.79 -0.26 0.22 -0.06 0.02 0.00 0.00 176.95 177.66 3cqa s PHE 108 N 2.24 2.83 0.01 -1.98 0.40 -1.26 -0.45 117.98 119.77 3cqa s PHE 108 Ca 0.24 -0.33 -0.28 0.00 -0.60 0.00 0.00 56.93 55.96 3cqa s PHE 108 Cb -0.16 -1.71 -0.04 0.00 0.51 0.00 0.00 43.02 41.63 3cqa s PHE 108 CO 0.09 0.26 0.91 0.08 0.70 0.00 0.00 175.22 177.27 3cqa s VAL 109 N -2.35 4.83 -0.12 -0.44 1.01 -0.29 -4.63 120.40 118.42 3cqa s VAL 109 Ca 0.39 1.92 -0.21 0.00 0.00 0.00 0.00 61.98 64.08 3cqa s VAL 109 Cb -0.05 -4.25 0.05 0.00 0.00 0.00 0.00 36.38 32.13 3cqa s VAL 109 CO 0.25 0.22 0.52 -0.83 0.00 0.00 0.00 175.10 175.26 3cqa s GLY 110 N 0.72 -0.39 -0.09 4.51 0.00 -1.26 -4.42 107.32 106.40 3cqa s GLY 110 Ca 0.48 1.18 0.05 0.00 0.00 0.00 0.00 44.72 46.42 3cqa s GLY 110 CO 0.26 0.94 -0.24 1.08 0.00 0.00 0.00 173.10 175.14 3cqa s LEU 111 N -0.48 2.13 0.83 0.66 1.43 -0.43 -0.76 118.68 122.06 3cqa s LEU 111 Ca -0.06 -0.52 -0.12 0.00 -1.03 0.00 0.00 54.13 52.40 3cqa s LEU 111 Cb -0.03 -1.41 0.09 0.00 0.03 0.00 0.00 46.19 44.87 3cqa s LEU 111 CO 0.04 0.19 1.16 -0.54 0.23 0.00 0.00 176.35 177.43 3cqa s LYS 112 N 0.14 1.78 0.53 1.70 1.02 0.02 -4.42 119.74 120.50 3cqa s LYS 112 Ca -0.12 0.20 0.28 0.00 0.02 0.00 0.00 55.97 56.35 3cqa s LYS 112 Cb -0.16 -1.92 1.50 0.00 -0.52 0.00 0.00 37.83 36.73 3cqa s LYS 112 CO 0.07 -1.74 2.09 0.87 -0.92 0.00 0.00 175.35 175.72 3cqa h LYS 113 N -1.16 0.00 -0.11 1.68 1.57 -1.88 -1.43 116.57 115.24 3cqa h LYS 113 Ca -0.47 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.31 3cqa h LYS 113 Cb 1.32 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.63 3cqa h LYS 113 CO 0.64 0.10 0.00 0.27 -0.57 0.00 0.00 179.45 179.90 3cqa n ASN 114 N -3.61 1.12 0.00 0.86 0.23 -1.26 -4.68 115.26 107.92 3cqa n ASN 114 Ca -0.02 -1.61 0.00 0.00 -0.53 0.00 0.00 54.58 52.43 3cqa n ASN 114 Cb 0.22 -0.07 0.00 0.00 -2.08 0.00 0.00 39.78 37.86 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 1.02 0.83 3.87 4.83 0.00 -0.54 -5.01 105.19 110.19 3cqa n GLY 115 Ca 0.16 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.86 3cqa n GLY 115 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3cqa s SER 116 N -3.00 6.62 0.55 1.61 0.01 -1.26 -1.15 113.70 117.09 3cqa s SER 116 Ca 0.00 1.09 -0.17 0.00 1.31 0.00 0.00 55.95 58.18 3cqa s SER 116 Cb 0.00 -2.30 -0.06 0.00 0.21 0.00 0.00 66.02 63.88 3cqa s SER 116 CO 0.00 -0.24 1.04 0.00 0.41 0.00 0.00 173.24 174.45 3cqa s LYS 118 N -3.85 3.77 0.25 0.00 1.02 0.06 -4.79 119.74 116.20 3cqa s LYS 118 Ca 0.64 0.29 -0.19 0.00 0.02 0.00 0.00 55.97 56.72 3cqa s LYS 118 Cb -0.15 -2.55 -0.09 0.00 -0.52 0.00 0.00 37.83 34.52 3cqa s LYS 118 CO 0.31 0.17 0.75 0.50 -0.92 0.00 0.00 175.35 176.16 3cqa s ARG 119 N -3.33 4.23 0.08 1.68 3.52 -1.26 -4.65 118.95 119.22 3cqa s ARG 119 Ca 0.48 0.87 -0.16 0.00 -0.13 0.00 0.00 55.73 56.79 3cqa s ARG 119 Cb -0.11 -2.78 -0.04 0.00 -1.56 0.00 0.00 34.95 30.47 3cqa s ARG 119 CO 0.26 0.34 1.03 0.41 -0.81 0.00 0.00 175.30 176.53 3cqa n GLY 120 N 0.49 -2.10 0.35 8.12 0.00 0.11 -0.57 105.19 111.60 3cqa n GLY 120 Ca -0.01 0.75 0.18 0.00 0.00 0.00 0.00 46.02 46.95 3cqa n GLY 120 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 3cqa h PRO 121 N 0.00 0.00 -0.00 1.61 0.11 -1.89 -0.21 132.00 131.63 3cqa h PRO 121 Ca 0.08 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.19 3cqa h PRO 121 Cb 0.21 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.32 3cqa h PRO 121 CO -0.48 0.00 -0.10 0.54 -0.21 0.00 0.00 178.00 177.75 3cqa n ARG 122 N -3.67 0.24 -3.27 1.05 5.12 0.27 -4.84 116.66 111.56 3cqa n ARG 122 Ca 0.03 -0.05 -0.30 0.00 -1.93 0.00 0.00 57.85 55.60 3cqa n ARG 122 Cb 0.43 -1.50 -0.04 0.00 -1.16 0.00 0.00 32.46 30.20 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 -2.80 4.96 -0.07 0.55 -4.23 -0.09 -4.95 115.64 109.01 3cqa s THR 123 Ca 0.20 0.26 -0.31 0.00 -1.18 0.00 0.00 61.69 60.66 3cqa s THR 123 Cb 0.19 -3.71 0.08 0.00 1.34 0.00 0.00 72.50 70.40 3cqa s THR 123 CO 0.53 -0.30 0.72 -1.00 -0.54 0.00 0.00 174.62 174.03 3cqa s HIS 124 N -2.08 -0.63 0.39 3.99 3.76 -1.26 -4.83 115.29 114.64 3cqa s HIS 124 Ca 0.46 1.09 -0.26 0.00 -0.15 0.00 0.00 55.06 56.20 3cqa s HIS 124 Cb -0.11 0.41 -0.11 0.00 1.11 0.00 0.00 32.58 33.89 3cqa s HIS 124 CO 0.28 -0.57 1.26 0.66 -0.85 0.00 0.00 174.74 175.52 3cqa n TYR 125 N 0.93 2.13 0.00 1.40 4.01 -1.26 -2.38 117.16 122.00 3cqa n TYR 125 Ca -0.18 0.52 0.00 0.00 -0.16 0.00 0.00 57.90 58.08 3cqa n TYR 125 Cb 0.57 -2.38 0.00 0.00 -0.31 0.00 0.00 39.34 37.22 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 0.81 2.10 3.85 2.72 0.00 -1.26 -5.08 105.19 108.34 3cqa n GLY 126 Ca 0.06 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.84 3.93 0.39 1.61 -0.21 -1.00 -4.96 119.66 118.57 3cqa s GLN 127 Ca 0.00 0.77 0.20 0.00 0.02 0.00 0.00 55.36 56.35 3cqa s GLN 127 Cb 0.00 -2.26 0.28 0.00 1.00 0.00 0.00 33.01 32.02 3cqa s GLN 127 CO 0.00 -0.11 1.57 0.87 -2.12 0.00 0.00 175.29 175.49 3cqa h LYS 128 N 1.30 0.00 -0.10 2.91 1.79 -1.97 -3.32 116.57 117.20 3cqa h LYS 128 Ca -0.47 0.00 0.03 0.00 -2.18 0.00 0.00 60.65 58.03 3cqa h LYS 128 Cb 1.18 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.83 3cqa h LYS 128 CO 0.63 0.18 0.09 0.00 -1.08 0.00 0.00 179.45 179.26 3cqa h ALA 129 N 1.82 1.83 -0.02 3.86 0.00 -1.93 -2.33 119.26 122.50 3cqa h ALA 129 Ca -0.00 -0.00 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 18.91 3cqa h ALA 129 CO 0.02 -0.14 -0.09 0.44 0.00 0.00 0.00 179.25 179.48 3cqa n ILE 130 N -4.09 0.00 -3.18 0.00 -5.35 -1.25 -1.32 119.36 104.18 3cqa n ILE 130 Ca -0.01 -0.29 -0.40 0.00 -0.27 0.00 0.00 62.75 61.78 3cqa n ILE 130 Cb 0.20 0.81 -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 -2.14 4.07 0.10 7.28 1.43 -0.88 -4.42 118.68 124.12 3cqa s LEU 131 Ca 0.31 0.64 0.09 0.00 -1.03 0.00 0.00 54.13 54.14 3cqa s LEU 131 Cb 0.20 -2.76 -0.04 0.00 0.03 0.00 0.00 46.19 43.62 3cqa s LEU 131 CO 0.38 -0.31 -0.24 -0.36 0.23 0.00 0.00 176.35 176.06 3cqa s PHE 132 N 2.28 2.06 -0.17 0.29 0.40 -0.35 -1.78 117.98 120.72 3cqa s PHE 132 Ca 0.24 -0.40 0.01 0.00 -0.60 0.00 0.00 56.93 56.18 3cqa s PHE 132 Cb -0.16 -1.14 0.01 0.00 0.51 0.00 0.00 43.02 42.25 3cqa s PHE 132 CO 0.09 0.24 -0.19 -0.51 0.70 0.00 0.00 175.22 175.55 3cqa s LEU 133 N -1.83 2.18 -0.35 -0.37 1.43 0.26 -0.65 118.68 119.36 3cqa s LEU 133 Ca 0.10 -0.61 -0.29 0.00 -1.03 0.00 0.00 54.13 52.30 3cqa s LEU 133 Cb -0.10 -1.49 0.02 0.00 0.03 0.00 0.00 46.19 44.65 3cqa s LEU 133 CO 0.04 0.03 1.07 -2.16 0.23 0.00 0.00 176.35 175.56 3cqa s PRO 134 N 1.14 3.99 0.01 1.29 0.04 -1.26 -1.05 135.00 139.16 3cqa s PRO 134 Ca 0.01 0.94 0.02 0.00 0.04 0.00 0.00 61.00 62.01 3cqa s PRO 134 Cb -0.14 -3.77 -0.04 0.00 0.04 0.00 0.00 34.50 30.59 3cqa s PRO 134 CO -0.09 -0.98 0.01 -0.51 0.04 0.00 0.00 177.00 175.47 3cqa s LEU 135 N 3.76 3.53 0.64 -3.56 1.43 0.84 -4.89 118.68 120.43 3cqa s LEU 135 Ca 0.45 -0.02 -0.17 0.00 -1.03 0.00 0.00 54.13 53.36 3cqa s LEU 135 Cb -0.11 -2.06 -0.01 0.00 0.03 0.00 0.00 46.19 44.04 3cqa s LEU 135 CO 0.18 0.27 1.21 -2.84 0.23 0.00 0.00 176.35 175.39 3cqa s PRO 136 N -1.67 2.69 0.00 1.29 0.02 -1.26 -0.12 135.00 135.95 3cqa s PRO 136 Ca 0.21 1.79 0.31 0.00 0.02 0.00 0.00 61.00 63.32 3cqa s PRO 136 Cb -0.12 -1.90 1.65 0.00 0.02 0.00 0.00 34.50 34.15 3cqa s PRO 136 CO 0.12 -1.42 2.08 1.33 -0.33 0.00 0.00 177.00 178.78