#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gqs s ARG 4 N 0.00 2.67 -0.17 -1.46 3.52 -0.21 -4.85 118.95 118.45 3gqs s ARG 4 Ca 0.00 -1.14 -0.07 0.00 -0.13 0.00 0.00 55.73 54.39 3gqs s ARG 4 Cb 0.00 -3.41 -0.04 0.00 -1.56 0.00 0.00 34.95 29.94 3gqs s ARG 4 CO 0.00 -0.62 0.06 -0.06 -0.81 0.00 0.00 175.30 173.87 3gqs s PHE 5 N 1.40 3.27 0.15 5.12 0.08 -1.26 -1.19 117.98 125.54 3gqs s PHE 5 Ca -0.01 0.11 0.09 0.00 0.12 0.00 0.00 56.93 57.24 3gqs s PHE 5 Cb -0.19 -2.06 -0.04 0.00 -0.57 0.00 0.00 43.02 40.16 3gqs s PHE 5 CO 0.02 0.20 -0.21 -0.51 -0.10 0.00 0.00 175.22 174.62 3gqs s LEU 6 N 0.23 2.38 -0.19 -0.37 1.02 0.18 -0.58 118.68 121.35 3gqs s LEU 6 Ca 0.04 -0.79 -0.05 0.00 0.02 0.00 0.00 54.13 53.36 3gqs s LEU 6 Cb -0.12 -0.97 -0.02 0.00 0.02 0.00 0.00 46.19 45.09 3gqs s LEU 6 CO 0.00 0.06 -0.01 -0.22 0.02 0.00 0.00 176.35 176.20 3gqs s LEU 7 N -2.34 3.21 -0.20 1.79 2.96 -0.58 -0.20 118.68 123.32 3gqs s LEU 7 Ca 0.13 -0.21 -0.08 0.00 -0.22 0.00 0.00 54.13 53.76 3gqs s LEU 7 Cb -0.08 -1.80 -0.04 0.00 0.50 0.00 0.00 46.19 44.76 3gqs s LEU 7 CO 0.06 0.08 0.08 -0.75 -1.32 0.00 0.00 176.35 174.51 3gqs s LYS 8 N 0.89 3.99 -0.44 1.98 2.20 0.30 -1.48 119.74 127.19 3gqs s LYS 8 Ca 0.00 -0.33 -0.22 0.00 -0.36 0.00 0.00 55.97 55.06 3gqs s LYS 8 Cb -0.14 -3.28 0.02 0.00 -1.51 0.00 0.00 37.83 32.92 3gqs s LYS 8 CO 0.02 0.22 0.74 0.08 -0.36 0.00 0.00 175.35 176.05 3gqs s VAL 9 N 0.54 4.71 0.16 4.02 1.01 -0.05 -0.64 120.40 130.15 3gqs s VAL 9 Ca 0.04 0.38 -0.30 0.00 0.00 0.00 0.00 61.98 62.10 3gqs s VAL 9 Cb -0.13 -4.28 -0.07 0.00 0.00 0.00 0.00 36.38 31.91 3gqs s VAL 9 CO 0.01 -0.66 1.08 -0.76 0.00 0.00 0.00 175.10 174.77 3gqs s LEU 10 N 3.14 4.48 -0.01 3.92 1.43 -0.45 -3.63 118.68 127.56 3gqs s LEU 10 Ca 0.28 2.03 0.00 0.00 -1.03 0.00 0.00 54.13 55.41 3gqs s LEU 10 Cb -0.13 -3.60 0.02 0.00 0.03 0.00 0.00 46.19 42.51 3gqs s LEU 10 CO 0.21 -0.21 0.02 0.00 0.23 0.00 0.00 176.35 176.60 3gqs s ALA 11 N -0.10 0.08 -0.17 4.21 0.00 -1.26 -4.54 121.76 119.98 3gqs s ALA 11 Ca 0.50 0.20 0.15 0.00 0.00 0.00 0.00 51.96 52.81 3gqs s ALA 11 Cb -0.28 -0.17 0.07 0.00 0.00 0.00 0.00 23.12 22.73 3gqs s ALA 11 CO 0.33 -0.07 1.42 0.78 0.00 0.00 0.00 175.76 178.23 3gqs h GLY 12 N 6.92 0.00 -2.59 0.00 0.00 -2.01 -3.38 103.07 102.01 3gqs h GLY 12 Ca -0.39 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.94 3gqs h GLY 12 CO 0.49 0.00 0.00 0.00 0.00 0.00 0.00 176.54 177.03 3gqs n ALA 13 N -2.23 2.69 0.00 3.60 0.00 -1.26 -4.97 120.51 118.33 3gqs n ALA 13 Ca 0.02 -1.27 0.00 0.00 0.00 0.00 0.00 53.44 52.19 3gqs n ALA 13 Cb 0.73 -0.98 0.00 0.00 0.00 0.00 0.00 19.45 19.20 3gqs n ALA 13 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 3gqs n ASN 14 N 1.23 0.00 -4.57 0.00 6.94 -1.26 -5.10 115.26 112.50 3gqs n ASN 14 Ca 0.22 0.00 -0.41 0.00 -0.02 0.00 0.00 54.58 54.37 3gqs n ASN 14 Cb 0.67 0.00 -0.03 0.00 -2.36 0.00 0.00 39.78 38.06 3gqs n ASN 14 CO 0.00 0.00 0.00 -0.63 -1.03 0.00 0.00 177.26 175.60 3gqs s ILE 15 N -2.00 3.68 0.41 1.53 1.01 -1.26 -4.55 121.20 120.03 3gqs s ILE 15 Ca 0.00 0.56 -0.27 0.00 0.00 0.00 0.00 60.65 60.95 3gqs s ILE 15 Cb 0.00 -4.31 -0.09 0.00 0.01 0.00 0.00 42.46 38.06 3gqs s ILE 15 CO 0.00 -1.10 1.40 -0.83 0.00 0.00 0.00 174.94 174.42 3gqs s GLY 16 N 5.14 2.94 0.46 6.18 0.00 -1.26 -4.98 107.32 115.80 3gqs s GLY 16 Ca 0.56 1.42 -0.19 0.00 0.00 0.00 0.00 44.72 46.51 3gqs s GLY 16 CO 0.24 2.05 0.95 0.00 0.00 0.00 0.00 173.10 176.35 3gqs s ALA 17 N -1.19 3.07 -0.05 3.20 0.00 -1.24 -4.75 121.76 120.80 3gqs s ALA 17 Ca 0.57 0.29 0.05 0.00 0.00 0.00 0.00 51.96 52.86 3gqs s ALA 17 Cb -0.43 -3.12 -0.00 0.00 0.00 0.00 0.00 23.12 19.57 3gqs s ALA 17 CO 0.56 -0.00 -0.18 -2.00 0.00 0.00 0.00 175.76 174.13 3gqs s GLU 18 N -3.52 1.94 -0.13 0.00 2.12 -1.26 -0.87 118.70 116.97 3gqs s GLU 18 Ca 0.60 -0.66 0.02 0.00 0.36 0.00 0.00 54.97 55.30 3gqs s GLU 18 Cb -0.09 -1.67 0.01 0.00 0.26 0.00 0.00 34.13 32.64 3gqs s GLU 18 CO 0.20 0.26 -0.20 0.12 -0.54 0.00 0.00 175.26 175.11 3gqs s PHE 19 N 0.03 2.46 0.08 5.30 5.36 -0.55 -4.95 117.98 125.71 3gqs s PHE 19 Ca -0.04 -1.24 -0.31 0.00 -0.96 0.00 0.00 56.93 54.38 3gqs s PHE 19 Cb -0.12 -1.70 -0.08 0.00 -0.34 0.00 0.00 43.02 40.78 3gqs s PHE 19 CO 0.03 -0.59 1.56 -1.58 -1.46 0.00 0.00 175.22 173.18 3gqs s HIS 20 N 0.92 2.71 -0.41 10.12 5.65 -1.26 -1.53 115.29 131.49 3gqs s HIS 20 Ca -0.06 0.54 -0.12 0.00 0.25 0.00 0.00 55.06 55.67 3gqs s HIS 20 Cb -0.15 -3.87 0.05 0.00 -1.18 0.00 0.00 32.58 27.43 3gqs s HIS 20 CO -0.03 -3.37 0.26 -0.51 -0.65 0.00 0.00 174.74 170.45 3gqs s LEU 21 N 2.14 5.05 0.46 8.88 1.43 0.25 -4.96 118.68 131.94 3gqs s LEU 21 Ca 0.70 -1.22 -0.22 0.00 -1.03 0.00 0.00 54.13 52.36 3gqs s LEU 21 Cb -0.39 -2.05 -0.08 0.00 0.03 0.00 0.00 46.19 43.71 3gqs s LEU 21 CO 0.31 -0.49 1.11 -1.81 0.23 0.00 0.00 176.35 175.70 3gqs s ASP 22 N 1.93 6.29 0.38 2.29 1.01 -1.26 -4.38 116.67 122.92 3gqs s ASP 22 Ca 0.03 2.17 -0.27 0.00 0.71 0.00 0.00 52.55 55.19 3gqs s ASP 22 Cb -0.21 -2.59 -0.09 0.00 1.01 0.00 0.00 42.92 41.03 3gqs s ASP 22 CO 0.05 -0.83 1.32 -0.94 0.21 0.00 0.00 175.17 174.99 3gqs s SER 23 N -1.54 6.47 0.00 0.27 1.04 -1.26 -1.83 113.70 116.84 3gqs s SER 23 Ca 0.64 2.70 0.00 0.00 0.48 0.00 0.00 55.95 59.77 3gqs s SER 23 Cb -0.25 -2.64 0.00 0.00 0.10 0.00 0.00 66.02 63.23 3gqs s SER 23 CO 0.30 -0.75 0.00 0.61 0.98 0.00 0.00 173.24 174.38 3gqs n GLY 24 N 0.69 2.36 3.90 7.32 0.00 -0.40 -4.97 105.19 114.10 3gqs n GLY 24 Ca 0.02 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.81 3gqs n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3gqs s LYS 25 N -0.04 3.23 -0.07 1.61 1.02 -0.76 -4.87 119.74 119.86 3gqs s LYS 25 Ca 0.00 -0.83 0.03 0.00 0.02 0.00 0.00 55.97 55.19 3gqs s LYS 25 Cb 0.00 -2.78 -0.02 0.00 -0.52 0.00 0.00 37.83 34.51 3gqs s LYS 25 CO 0.00 0.45 -0.15 0.99 -0.92 0.00 0.00 175.35 175.72 3gqs s THR 26 N -1.95 3.00 -0.03 2.17 2.01 -1.26 -1.14 115.64 118.44 3gqs s THR 26 Ca 0.33 -0.73 0.03 0.00 0.31 0.00 0.00 61.69 61.63 3gqs s THR 26 Cb -0.09 -2.19 0.00 0.00 0.01 0.00 0.00 72.50 70.23 3gqs s THR 26 CO 0.27 0.57 -0.10 -0.31 -0.69 0.00 0.00 174.62 174.36 3gqs s TYR 27 N -0.38 1.05 -0.21 4.92 2.02 -0.06 -4.97 117.35 119.71 3gqs s TYR 27 Ca 0.04 -0.27 -0.08 0.00 -0.37 0.00 0.00 57.07 56.39 3gqs s TYR 27 Cb -0.12 -0.74 -0.04 0.00 -0.40 0.00 0.00 41.96 40.66 3gqs s TYR 27 CO 0.02 -0.11 0.10 0.42 -1.57 0.00 0.00 175.55 174.41 3gqs s ILE 28 N 0.17 4.91 -0.15 2.71 1.01 -1.26 0.11 121.20 128.70 3gqs s ILE 28 Ca -0.03 0.02 -0.13 0.00 0.00 0.00 0.00 60.65 60.51 3gqs s ILE 28 Cb -0.09 -3.25 -0.05 0.00 0.01 0.00 0.00 42.46 39.08 3gqs s ILE 28 CO 0.01 0.40 0.27 -0.69 0.00 0.00 0.00 174.94 174.92 3gqs s VAL 29 N 0.84 5.31 0.06 2.92 1.01 -0.20 -0.78 120.40 129.55 3gqs s VAL 29 Ca 0.05 0.49 -0.21 0.00 0.00 0.00 0.00 61.98 62.31 3gqs s VAL 29 Cb -0.13 -3.59 0.07 0.00 0.00 0.00 0.00 36.38 32.72 3gqs s VAL 29 CO 0.02 0.44 0.96 0.61 0.00 0.00 0.00 175.10 177.14 3gqs n GLY 30 N 3.10 0.48 0.03 4.51 0.00 -0.68 -1.16 105.19 111.47 3gqs n GLY 30 Ca -0.13 -1.05 0.10 0.00 0.00 0.00 0.00 46.02 44.94 3gqs n GLY 30 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3gqs n SER 31 N -1.03 0.98 -4.41 1.61 3.41 -0.73 -1.70 113.62 111.76 3gqs n SER 31 Ca 0.01 -0.92 -0.42 0.00 -0.26 0.00 0.00 58.87 57.29 3gqs n SER 31 Cb 0.48 0.85 -0.10 0.00 -0.26 0.00 0.00 64.21 65.17 3gqs n SER 31 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 3gqs s ASP 32 N -2.97 5.95 0.40 4.04 -1.08 -1.23 -4.42 116.67 117.37 3gqs s ASP 32 Ca 0.09 -0.99 0.28 0.00 -0.52 0.00 0.00 52.55 51.41 3gqs s ASP 32 Cb 0.16 -2.10 1.35 0.00 -1.46 0.00 0.00 42.92 40.87 3gqs s ASP 32 CO 0.82 -0.44 1.85 1.55 0.52 0.00 0.00 175.17 179.47 3gqs h PRO 33 N 8.55 0.00 0.00 4.34 0.13 -1.91 0.11 132.00 143.23 3gqs h PRO 33 Ca -0.26 0.00 -0.06 0.00 -0.87 0.00 0.00 66.00 64.80 3gqs h PRO 33 Cb 1.11 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.23 3gqs h PRO 33 CO 0.72 0.00 -0.30 1.96 -0.23 0.00 0.00 178.00 180.15 3gqs h GLN 34 N 0.00 0.00 0.00 0.86 4.20 -1.97 -3.37 115.11 114.83 3gqs h GLN 34 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 3gqs h GLN 34 Cb 0.22 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.00 3gqs h GLN 34 CO 0.00 0.30 0.00 1.33 -0.67 0.00 0.00 178.83 179.79 3gqs n VAL 35 N -3.21 0.00 -4.29 -0.54 0.24 -0.65 -5.07 118.33 104.81 3gqs n VAL 35 Ca 0.02 -0.33 -0.27 0.00 -2.04 0.00 0.00 64.34 61.72 3gqs n VAL 35 Cb 0.62 1.21 -0.09 0.00 -1.47 0.00 0.00 33.84 34.10 3gqs n VAL 35 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3gqs s ALA 36 N -0.26 2.92 -0.23 2.33 0.00 0.31 -4.89 121.76 121.94 3gqs s ALA 36 Ca 0.00 -1.47 0.07 0.00 0.00 0.00 0.00 51.96 50.56 3gqs s ALA 36 Cb 0.00 -0.72 -0.19 0.00 0.00 0.00 0.00 23.12 22.21 3gqs s ALA 36 CO 0.00 0.47 -0.13 -0.25 0.00 0.00 0.00 175.76 175.85 3gqs n ASP 37 N 0.08 1.50 -4.28 0.00 8.00 0.04 -4.75 116.55 117.14 3gqs n ASP 37 Ca -0.11 -0.09 -0.37 0.00 0.71 0.00 0.00 54.79 54.93 3gqs n ASP 37 Cb 0.55 0.04 -0.13 0.00 -0.02 0.00 0.00 41.12 41.56 3gqs n ASP 37 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 3gqs s ILE 38 N -2.49 3.60 -0.20 0.53 1.01 -0.82 -5.00 121.20 117.83 3gqs s ILE 38 Ca -0.26 -0.96 0.01 0.00 0.00 0.00 0.00 60.65 59.45 3gqs s ILE 38 Cb 0.08 -2.93 0.03 0.00 0.01 0.00 0.00 42.46 39.65 3gqs s ILE 38 CO 0.64 0.01 -0.17 -0.69 0.00 0.00 0.00 174.94 174.73 3gqs s VAL 39 N 1.41 2.03 -0.23 2.92 1.01 -1.25 -1.68 120.40 124.60 3gqs s VAL 39 Ca 0.00 -1.10 0.01 0.00 0.00 0.00 0.00 61.98 60.89 3gqs s VAL 39 Cb -0.18 -1.93 0.04 0.00 0.00 0.00 0.00 36.38 34.30 3gqs s VAL 39 CO 0.01 0.37 -0.11 -0.76 0.00 0.00 0.00 175.10 174.60 3gqs s LEU 40 N 1.26 3.00 -1.57 3.92 2.01 -0.69 -4.99 118.68 121.63 3gqs s LEU 40 Ca 0.01 -1.00 -0.09 0.00 0.01 0.00 0.00 54.13 53.06 3gqs s LEU 40 Cb -0.15 -1.58 -0.05 0.00 0.01 0.00 0.00 46.19 44.43 3gqs s LEU 40 CO -0.11 -0.12 2.84 -1.20 1.01 0.00 0.00 176.35 178.78 3gqs n SER 41 N 4.57 8.53 -4.61 2.29 7.64 -1.26 -3.89 113.62 126.89 3gqs n SER 41 Ca -0.17 -2.69 -0.35 0.00 1.01 0.00 0.00 58.87 56.67 3gqs n SER 41 Cb 0.46 -1.52 -0.10 0.00 -1.01 0.00 0.00 64.21 62.04 3gqs n SER 41 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 3gqs s ASP 42 N 1.84 5.61 0.55 6.43 2.15 -1.26 -5.02 116.67 126.97 3gqs s ASP 42 Ca 0.66 0.04 0.25 0.00 0.43 0.00 0.00 52.55 53.93 3gqs s ASP 42 Cb 0.18 -1.97 1.55 0.00 -0.30 0.00 0.00 42.92 42.38 3gqs s ASP 42 CO -0.07 0.13 2.17 0.00 -0.17 0.00 0.00 175.17 177.24 3gqs h MET 43 N 7.01 0.00 0.00 4.34 3.00 -2.00 -0.59 114.93 126.70 3gqs h MET 43 Ca -0.37 0.00 0.00 0.00 0.00 0.00 0.00 59.70 59.33 3gqs h MET 43 Cb 1.17 0.00 0.00 0.00 0.00 0.00 0.00 31.60 32.77 3gqs h MET 43 CO 0.68 0.04 0.00 -1.13 0.00 0.00 0.00 176.91 176.50 3gqs n SER 44 N -4.02 0.00 -4.65 -0.10 3.41 -1.26 -4.75 113.62 102.25 3gqs n SER 44 Ca -0.03 -0.25 -0.36 0.00 -0.26 0.00 0.00 58.87 57.97 3gqs n SER 44 Cb 0.13 -0.24 -0.10 0.00 -0.26 0.00 0.00 64.21 63.74 3gqs n SER 44 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 3gqs s ILE 45 N -2.48 5.24 0.80 -1.33 1.01 -0.23 -4.15 121.20 120.06 3gqs s ILE 45 Ca 0.30 0.14 -0.11 0.00 0.00 0.00 0.00 60.65 60.98 3gqs s ILE 45 Cb 0.20 -3.43 0.07 0.00 0.01 0.00 0.00 42.46 39.31 3gqs s ILE 45 CO 0.43 0.37 1.11 -0.44 0.00 0.00 0.00 174.94 176.41 3gqs s SER 46 N 0.93 4.13 0.14 3.58 0.01 -1.26 -4.22 113.70 117.01 3gqs s SER 46 Ca 0.07 1.95 -0.18 0.00 1.31 0.00 0.00 55.95 59.10 3gqs s SER 46 Cb -0.13 -2.54 0.02 0.00 0.21 0.00 0.00 66.02 63.58 3gqs s SER 46 CO 0.03 -2.29 1.71 0.03 0.41 0.00 0.00 173.24 173.13 3gqs h ARG 47 N -1.19 0.05 -4.59 12.44 3.08 -1.94 -1.94 114.38 120.30 3gqs h ARG 47 Ca -0.44 -0.00 -0.65 0.00 0.07 0.00 0.00 59.98 58.96 3gqs h ARG 47 Cb 1.24 -0.01 -0.38 0.00 0.08 0.00 0.00 29.97 30.90 3gqs h ARG 47 CO 0.49 0.03 -0.77 -0.65 -1.07 0.00 0.00 179.97 178.01 3gqs s GLN 48 N -6.19 1.73 -0.24 0.04 -0.21 -1.26 -3.39 119.66 110.14 3gqs s GLN 48 Ca -0.13 -1.41 -0.17 0.00 0.02 0.00 0.00 55.36 53.67 3gqs s GLN 48 Cb 0.11 -2.85 -0.14 0.00 1.00 0.00 0.00 33.01 31.14 3gqs s GLN 48 CO 0.69 -0.72 -0.13 1.58 -2.12 0.00 0.00 175.29 174.59 3gqs n HIS 49 N 4.46 0.43 -4.03 0.91 -0.00 -0.31 -4.70 115.22 111.98 3gqs n HIS 49 Ca -0.07 0.19 -0.08 0.00 0.46 0.00 0.00 57.72 58.21 3gqs n HIS 49 Cb 0.42 -1.00 -0.11 0.00 -0.12 0.00 0.00 29.99 29.19 3gqs n HIS 49 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 3gqs s ALA 50 N -2.48 0.32 -0.09 1.57 0.00 -0.89 -1.86 121.76 118.33 3gqs s ALA 50 Ca -0.34 -0.86 0.04 0.00 0.00 0.00 0.00 51.96 50.80 3gqs s ALA 50 Cb 0.10 0.19 0.00 0.00 0.00 0.00 0.00 23.12 23.42 3gqs s ALA 50 CO 0.51 -0.24 -0.21 0.21 0.00 0.00 0.00 175.76 176.04 3gqs s LYS 51 N -2.49 2.69 -0.20 0.00 2.20 0.32 -1.04 119.74 121.22 3gqs s LYS 51 Ca -0.06 -0.76 -0.01 0.00 -0.36 0.00 0.00 55.97 54.78 3gqs s LYS 51 Cb -0.03 -2.07 0.01 0.00 -1.51 0.00 0.00 37.83 34.24 3gqs s LYS 51 CO -0.05 0.15 -0.13 0.42 -0.36 0.00 0.00 175.35 175.39 3gqs s ILE 52 N 0.39 2.61 -0.21 5.43 1.01 0.12 0.46 121.20 131.00 3gqs s ILE 52 Ca -0.17 -0.81 -0.02 0.00 0.00 0.00 0.00 60.65 59.65 3gqs s ILE 52 Cb -0.17 -2.17 0.00 0.00 0.01 0.00 0.00 42.46 40.13 3gqs s ILE 52 CO 0.07 0.45 -0.09 -0.63 0.00 0.00 0.00 174.94 174.74 3gqs s ILE 53 N 1.35 2.94 -0.22 2.92 1.01 0.06 -0.88 121.20 128.38 3gqs s ILE 53 Ca 0.04 -0.68 -0.10 0.00 0.00 0.00 0.00 60.65 59.92 3gqs s ILE 53 Cb -0.14 -2.33 -0.05 0.00 0.01 0.00 0.00 42.46 39.95 3gqs s ILE 53 CO -0.09 0.43 0.14 -0.51 0.00 0.00 0.00 174.94 174.92 3gqs s ILE 54 N 1.41 5.29 0.28 2.92 1.10 -0.29 -0.93 121.20 130.98 3gqs s ILE 54 Ca 0.05 0.15 -0.05 0.00 -0.51 0.00 0.00 60.65 60.30 3gqs s ILE 54 Cb -0.14 -3.44 0.07 0.00 0.15 0.00 0.00 42.46 39.10 3gqs s ILE 54 CO -0.06 0.39 0.25 0.61 -2.11 0.00 0.00 174.94 174.02 3gqs n GLY 55 N 3.96 -2.47 2.35 1.50 0.00 0.90 -1.28 105.19 110.16 3gqs n GLY 55 Ca -0.16 -1.47 -0.28 0.00 0.00 0.00 0.00 46.02 44.11 3gqs n GLY 55 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3gqs n ASN 56 N -3.41 5.49 0.00 1.61 3.02 -1.26 -2.14 115.26 118.56 3gqs n ASN 56 Ca 0.03 -3.75 0.00 0.00 -0.03 0.00 0.00 54.58 50.83 3gqs n ASN 56 Cb 0.13 -0.55 0.00 0.00 -0.61 0.00 0.00 39.78 38.75 3gqs n ASN 56 CO 0.00 0.00 0.00 -0.90 -2.62 0.00 0.00 177.26 173.74 3gqs n ASP 57 N -0.62 0.00 -0.29 6.41 5.68 -1.26 -4.99 116.55 121.48 3gqs n ASP 57 Ca 0.45 -0.71 -0.03 0.00 -0.50 0.00 0.00 54.79 54.00 3gqs n ASP 57 Cb 0.72 0.00 -0.00 0.00 -1.14 0.00 0.00 41.12 40.70 3gqs n ASP 57 CO 0.00 0.00 0.00 -3.20 -1.33 0.00 0.00 177.20 172.67 3gqs n ASN 58 N 0.00 -1.90 -4.24 -1.12 5.15 -1.26 -5.05 115.26 106.84 3gqs n ASN 58 Ca 0.00 0.01 -0.26 0.00 -0.60 0.00 0.00 54.58 53.73 3gqs n ASN 58 Cb 0.26 -1.07 -0.14 0.00 -0.53 0.00 0.00 39.78 38.30 3gqs n ASN 58 CO 0.00 0.00 0.00 -0.94 1.40 0.00 0.00 177.26 177.72 3gqs s SER 59 N -2.89 2.45 -0.01 1.20 1.04 -1.26 -5.05 113.70 109.17 3gqs s SER 59 Ca 0.00 -0.50 0.00 0.00 0.48 0.00 0.00 55.95 55.94 3gqs s SER 59 Cb 0.00 -0.21 0.01 0.00 0.10 0.00 0.00 66.02 65.92 3gqs s SER 59 CO 0.00 0.17 0.00 -0.69 0.98 0.00 0.00 173.24 173.70 3gqs s VAL 60 N -0.75 0.09 0.08 5.02 1.01 -1.26 -0.07 120.40 124.53 3gqs s VAL 60 Ca 0.07 0.05 0.09 0.00 0.00 0.00 0.00 61.98 62.19 3gqs s VAL 60 Cb -0.09 -0.15 -0.03 0.00 0.00 0.00 0.00 36.38 36.11 3gqs s VAL 60 CO 0.01 0.08 -0.24 -0.76 0.00 0.00 0.00 175.10 174.19 3gqs s LEU 61 N 0.53 2.38 -0.07 3.92 1.43 -0.11 -1.16 118.68 125.60 3gqs s LEU 61 Ca -0.05 -0.61 0.00 0.00 -1.03 0.00 0.00 54.13 52.45 3gqs s LEU 61 Cb -0.07 -1.34 0.02 0.00 0.03 0.00 0.00 46.19 44.83 3gqs s LEU 61 CO -0.01 0.22 -0.06 -0.51 0.23 0.00 0.00 176.35 176.22 3gqs s ILE 62 N -0.96 0.76 -0.10 -0.59 2.07 0.21 -0.76 121.20 121.82 3gqs s ILE 62 Ca 0.14 -0.19 0.01 0.00 -1.41 0.00 0.00 60.65 59.20 3gqs s ILE 62 Cb -0.10 -0.79 -0.02 0.00 0.13 0.00 0.00 42.46 41.68 3gqs s ILE 62 CO 0.05 0.30 -0.12 -0.70 -1.91 0.00 0.00 174.94 172.56 3gqs s GLU 63 N 1.31 3.04 -0.11 3.50 2.12 0.17 -1.14 118.70 127.60 3gqs s GLU 63 Ca -0.04 -0.66 -0.30 0.00 0.36 0.00 0.00 54.97 54.33 3gqs s GLU 63 Cb -0.14 -2.56 -0.02 0.00 0.26 0.00 0.00 34.13 31.67 3gqs s GLU 63 CO -0.03 0.40 1.19 0.34 -0.54 0.00 0.00 175.26 176.63 3gqs s ASP 64 N -0.13 7.03 -0.66 -1.70 2.15 -0.15 -0.52 116.67 122.70 3gqs s ASP 64 Ca -0.01 1.72 -0.02 0.00 0.43 0.00 0.00 52.55 54.67 3gqs s ASP 64 Cb -0.14 -2.55 0.29 0.00 -0.30 0.00 0.00 42.92 40.23 3gqs s ASP 64 CO 0.03 -0.64 2.20 0.18 -0.17 0.00 0.00 175.17 176.78 3gqs n LEU 65 N 5.74 7.22 -1.15 -1.34 4.77 -0.78 -4.78 117.00 126.68 3gqs n LEU 65 Ca 0.12 -4.36 -0.11 0.00 -0.03 0.00 0.00 56.01 51.63 3gqs n LEU 65 Cb 0.46 -1.08 -0.01 0.00 -2.33 0.00 0.00 43.42 40.45 3gqs n LEU 65 CO 0.55 1.63 -0.13 0.61 -1.33 0.00 0.00 177.39 178.71 3gqs n GLY 66 N -0.21 0.17 3.77 -0.72 0.00 -1.26 -4.87 105.19 102.08 3gqs n GLY 66 Ca 0.52 -0.45 -0.38 0.00 0.00 0.00 0.00 46.02 45.71 3gqs n GLY 66 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3gqs s SER 67 N -2.59 6.57 0.12 1.61 1.04 -1.26 -4.94 113.70 114.25 3gqs s SER 67 Ca 0.00 2.31 -0.22 0.00 0.48 0.00 0.00 55.95 58.52 3gqs s SER 67 Cb 0.00 -2.61 -0.07 0.00 0.10 0.00 0.00 66.02 63.44 3gqs s SER 67 CO 0.00 -0.64 1.71 0.07 0.98 0.00 0.00 173.24 175.36 3gqs h LYS 68 N 2.66 -0.07 -0.00 4.02 -0.00 -1.93 -2.98 116.57 118.27 3gqs h LYS 68 Ca -0.49 0.00 0.00 0.00 -0.00 0.00 0.00 60.65 60.17 3gqs h LYS 68 Cb 1.23 0.01 0.00 0.00 -0.00 0.00 0.00 32.23 33.48 3gqs h LYS 68 CO 0.63 -0.04 -0.27 0.09 -0.00 0.00 0.00 179.45 179.85 3gqs n ASN 69 N -5.19 0.54 -0.10 7.07 3.02 -1.26 -5.06 115.26 114.27 3gqs n ASN 69 Ca -0.04 -0.37 0.01 0.00 -0.03 0.00 0.00 54.58 54.15 3gqs n ASN 69 Cb 0.12 0.03 -0.00 0.00 -0.61 0.00 0.00 39.78 39.32 3gqs n ASN 69 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3gqs n GLY 70 N 1.41 -1.33 3.22 7.41 0.00 -1.13 -4.79 105.19 109.97 3gqs n GLY 70 Ca 0.10 -1.51 -0.33 0.00 0.00 0.00 0.00 46.02 44.28 3gqs n GLY 70 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3gqs s VAL 71 N -1.11 2.34 -0.25 1.61 1.01 -1.26 -4.53 120.40 118.21 3gqs s VAL 71 Ca 0.00 -0.89 -0.01 0.00 0.00 0.00 0.00 61.98 61.08 3gqs s VAL 71 Cb 0.00 -1.95 0.03 0.00 0.00 0.00 0.00 36.38 34.46 3gqs s VAL 71 CO 0.00 0.54 -0.08 -0.63 0.00 0.00 0.00 175.10 174.93 3gqs s ILE 72 N 0.75 2.69 -0.28 2.22 1.01 -0.84 -0.89 121.20 125.86 3gqs s ILE 72 Ca -0.08 -1.12 -0.06 0.00 0.00 0.00 0.00 60.65 59.39 3gqs s ILE 72 Cb -0.16 -2.38 0.01 0.00 0.01 0.00 0.00 42.46 39.94 3gqs s ILE 72 CO 0.00 0.19 0.05 -0.69 0.00 0.00 0.00 174.94 174.49 3gqs s VAL 73 N 1.28 3.82 -1.36 2.92 1.01 0.14 -0.18 120.40 128.04 3gqs s VAL 73 Ca -0.01 -0.67 -0.03 0.00 0.00 0.00 0.00 61.98 61.27 3gqs s VAL 73 Cb -0.17 -2.94 0.02 0.00 0.00 0.00 0.00 36.38 33.29 3gqs s VAL 73 CO -0.05 0.14 0.72 1.21 0.00 0.00 0.00 175.10 177.12 3gqs n GLU 74 N 4.84 -4.85 0.00 2.72 4.07 0.20 -0.97 120.64 126.64 3gqs n GLU 74 Ca -0.15 0.59 0.00 0.00 -0.06 0.00 0.00 57.16 57.54 3gqs n GLU 74 Cb 0.48 -5.17 0.00 0.00 -0.06 0.00 0.00 31.44 26.70 3gqs n GLU 74 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 3gqs n GLY 75 N -1.64 2.29 3.23 8.31 0.00 -1.26 -5.03 105.19 111.09 3gqs n GLY 75 Ca -0.24 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.44 3gqs n GLY 75 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 3gqs s ARG 76 N -0.43 3.21 -0.19 1.61 3.03 -0.15 -5.06 118.95 120.96 3gqs s ARG 76 Ca 0.00 -0.72 -0.29 0.00 2.03 0.00 0.00 55.73 56.75 3gqs s ARG 76 Cb 0.00 -2.77 -0.04 0.00 -1.03 0.00 0.00 34.95 31.11 3gqs s ARG 76 CO 0.00 -0.15 1.77 0.21 -1.13 0.00 0.00 175.30 176.00 3gqs s LYS 77 N 1.26 3.72 0.56 3.89 2.20 -1.26 -0.68 119.74 129.43 3gqs s LYS 77 Ca 0.03 1.86 -0.16 0.00 -0.36 0.00 0.00 55.97 57.34 3gqs s LYS 77 Cb -0.14 -4.12 -0.06 0.00 -1.51 0.00 0.00 37.83 32.01 3gqs s LYS 77 CO -0.06 -1.40 1.02 0.96 -0.36 0.00 0.00 175.35 175.51 3gqs s ILE 78 N 5.66 4.15 -0.35 5.43 -4.36 -0.07 -4.97 121.20 126.69 3gqs s ILE 78 Ca 0.79 1.02 -0.07 0.00 -0.26 0.00 0.00 60.65 62.13 3gqs s ILE 78 Cb -0.29 -3.54 0.04 0.00 1.25 0.00 0.00 42.46 39.92 3gqs s ILE 78 CO 0.32 -0.60 0.14 -1.61 0.24 0.00 0.00 174.94 173.43 3gqs s GLU 79 N -4.08 2.63 0.00 0.37 8.01 -1.26 -4.73 118.70 119.64 3gqs s GLU 79 Ca 0.61 -1.20 0.00 0.00 0.01 0.00 0.00 54.97 54.39 3gqs s GLU 79 Cb -0.13 -3.53 0.00 0.00 -4.31 0.00 0.00 34.13 26.16 3gqs s GLU 79 CO 0.34 -0.70 0.00 0.72 0.01 0.00 0.00 175.26 175.63 3gqs n HIS 80 N 4.84 0.00 -3.85 1.61 8.25 -1.26 -4.73 115.22 120.09 3gqs n HIS 80 Ca -0.12 0.00 -0.12 0.00 -0.26 0.00 0.00 57.72 57.22 3gqs n HIS 80 Cb 0.45 0.00 -0.12 0.00 1.12 0.00 0.00 29.99 31.44 3gqs n HIS 80 CO 0.00 0.00 0.00 -1.14 0.64 0.00 0.00 176.34 175.84 3gqs s GLN 81 N 0.00 0.27 0.04 -0.41 0.74 -1.26 -0.98 119.66 118.06 3gqs s GLN 81 Ca 0.00 -0.05 -0.05 0.00 0.05 0.00 0.00 55.36 55.32 3gqs s GLN 81 Cb 0.00 0.12 -0.02 0.00 1.10 0.00 0.00 33.01 34.21 3gqs s GLN 81 CO 0.00 -0.05 0.07 0.45 -0.55 0.00 0.00 175.29 175.21 3gqs s SER 82 N -0.47 0.22 0.62 6.67 0.15 -0.29 -4.97 113.70 115.63 3gqs s SER 82 Ca -0.06 -0.61 -0.18 0.00 0.70 0.00 0.00 55.95 55.81 3gqs s SER 82 Cb -0.04 0.22 -0.02 0.00 -1.71 0.00 0.00 66.02 64.47 3gqs s SER 82 CO 0.01 -0.52 1.19 0.42 1.20 0.00 0.00 173.24 175.54 3gqs s THR 83 N -2.78 2.70 -0.06 6.45 -4.23 -1.26 -0.62 115.64 115.83 3gqs s THR 83 Ca -0.04 0.41 0.01 0.00 -1.18 0.00 0.00 61.69 60.89 3gqs s THR 83 Cb -0.00 -3.09 0.02 0.00 1.34 0.00 0.00 72.50 70.77 3gqs s THR 83 CO -0.05 -0.12 -0.07 -0.22 -0.54 0.00 0.00 174.62 173.62 3gqs s LEU 84 N -4.32 1.32 0.40 4.79 2.96 -0.31 -4.75 118.68 118.77 3gqs s LEU 84 Ca 0.75 -0.20 0.05 0.00 -0.22 0.00 0.00 54.13 54.52 3gqs s LEU 84 Cb -0.28 -0.61 -0.06 0.00 0.50 0.00 0.00 46.19 45.73 3gqs s LEU 84 CO 0.35 -0.05 0.03 -0.94 -1.32 0.00 0.00 176.35 174.42 3gqs s SER 85 N 1.07 3.43 0.11 3.68 1.04 -1.26 -4.05 113.70 117.72 3gqs s SER 85 Ca -0.08 -1.43 -0.35 0.00 0.48 0.00 0.00 55.95 54.56 3gqs s SER 85 Cb -0.14 -0.12 -0.17 0.00 0.10 0.00 0.00 66.02 65.69 3gqs s SER 85 CO -0.01 -0.58 1.21 0.00 0.98 0.00 0.00 173.24 174.84 3gqs n ALA 86 N -0.93 -1.31 -0.98 5.32 0.00 -1.26 -2.15 120.51 119.20 3gqs n ALA 86 Ca -0.06 0.51 0.00 0.00 0.00 0.00 0.00 53.44 53.88 3gqs n ALA 86 Cb 0.67 -2.00 0.00 0.00 0.00 0.00 0.00 19.45 18.12 3gqs n ALA 86 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 3gqs n ASN 87 N 2.18 -1.35 -4.84 0.00 3.02 0.18 -5.00 115.26 109.46 3gqs n ASN 87 Ca 0.17 0.00 -0.34 0.00 -0.03 0.00 0.00 54.58 54.38 3gqs n ASN 87 Cb 0.20 -0.41 -0.06 0.00 -0.61 0.00 0.00 39.78 38.90 3gqs n ASN 87 CO 0.00 0.00 0.00 -1.10 -2.62 0.00 0.00 177.26 173.54 3gqs s GLN 88 N -0.10 4.07 -0.12 3.52 -0.21 -0.91 -4.89 119.66 121.02 3gqs s GLN 88 Ca 0.00 0.68 -0.02 0.00 0.02 0.00 0.00 55.36 56.03 3gqs s GLN 88 Cb 0.00 -2.69 -0.03 0.00 1.00 0.00 0.00 33.01 31.29 3gqs s GLN 88 CO 0.00 0.31 -0.03 0.08 -2.12 0.00 0.00 175.29 173.53 3gqs s VAL 89 N -1.72 4.03 -0.13 1.09 1.01 -1.26 -2.06 120.40 121.35 3gqs s VAL 89 Ca 0.47 -0.33 0.01 0.00 0.00 0.00 0.00 61.98 62.13 3gqs s VAL 89 Cb -0.13 -2.72 -0.01 0.00 0.00 0.00 0.00 36.38 33.51 3gqs s VAL 89 CO 0.19 0.54 -0.15 -0.69 0.00 0.00 0.00 175.10 175.00 3gqs s VAL 90 N -0.23 2.84 -0.24 2.92 1.01 0.33 0.60 120.40 127.63 3gqs s VAL 90 Ca 0.04 -0.74 -0.07 0.00 0.00 0.00 0.00 61.98 61.22 3gqs s VAL 90 Cb -0.13 -2.18 -0.03 0.00 0.00 0.00 0.00 36.38 34.05 3gqs s VAL 90 CO 0.02 0.53 0.05 0.00 0.00 0.00 0.00 175.10 175.70 3gqs s ALA 91 N 0.38 3.10 -0.28 5.51 0.00 0.75 -0.48 121.76 130.73 3gqs s ALA 91 Ca -0.12 -1.13 -0.00 0.00 0.00 0.00 0.00 51.96 50.71 3gqs s ALA 91 Cb -0.16 -2.01 0.05 0.00 0.00 0.00 0.00 23.12 21.00 3gqs s ALA 91 CO 0.06 -0.47 -0.04 -0.51 0.00 0.00 0.00 175.76 174.80 3gqs s LEU 92 N 1.57 3.72 0.00 0.00 1.43 -0.77 -1.98 118.68 122.65 3gqs s LEU 92 Ca 0.06 -1.30 0.00 0.00 -1.03 0.00 0.00 54.13 51.86 3gqs s LEU 92 Cb -0.15 -1.65 0.00 0.00 0.03 0.00 0.00 46.19 44.42 3gqs s LEU 92 CO 0.02 -0.23 0.00 0.61 0.23 0.00 0.00 176.35 176.98 3gqs n GLY 93 N 4.56 3.39 0.64 -3.19 0.00 -1.26 -1.96 105.19 107.37 3gqs n GLY 93 Ca -0.14 -0.18 0.12 0.00 0.00 0.00 0.00 46.02 45.82 3gqs n GLY 93 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3gqs n THR 94 N 0.00 0.15 -3.78 2.61 -2.24 -1.26 -4.93 114.28 104.83 3gqs n THR 94 Ca 0.00 -0.38 -0.35 0.00 -2.27 0.00 0.00 64.05 61.05 3gqs n THR 94 Cb 0.00 0.59 -0.05 0.00 -2.10 0.00 0.00 70.33 68.77 3gqs n THR 94 CO 0.00 0.00 0.00 -0.89 -0.57 0.00 0.00 175.07 173.61 3gqs s THR 95 N -1.85 5.35 -0.04 4.28 2.01 -0.83 -5.09 115.64 119.47 3gqs s THR 95 Ca 0.34 0.21 0.04 0.00 0.31 0.00 0.00 61.69 62.59 3gqs s THR 95 Cb 0.19 -3.53 -0.03 0.00 0.01 0.00 0.00 72.50 69.15 3gqs s THR 95 CO 0.30 0.45 -0.15 -0.76 -0.69 0.00 0.00 174.62 173.77 3gqs s LEU 96 N -1.51 2.69 0.10 4.42 1.43 -1.26 -1.85 118.68 122.70 3gqs s LEU 96 Ca 0.24 -0.23 0.05 0.00 -1.03 0.00 0.00 54.13 53.16 3gqs s LEU 96 Cb -0.13 -1.54 -0.04 0.00 0.03 0.00 0.00 46.19 44.51 3gqs s LEU 96 CO 0.13 0.34 -0.12 -0.36 0.23 0.00 0.00 176.35 176.56 3gqs s PHE 97 N -0.74 1.20 -0.09 0.29 0.08 0.37 -1.34 117.98 117.75 3gqs s PHE 97 Ca 0.12 -0.59 0.03 0.00 0.12 0.00 0.00 56.93 56.61 3gqs s PHE 97 Cb -0.11 -0.65 0.01 0.00 -0.57 0.00 0.00 43.02 41.71 3gqs s PHE 97 CO 0.01 0.06 -0.17 -1.17 -0.10 0.00 0.00 175.22 173.85 3gqs s LEU 98 N -2.33 1.81 -0.29 -0.37 2.96 0.19 -0.51 118.68 120.13 3gqs s LEU 98 Ca 0.05 -0.42 -0.26 0.00 -0.22 0.00 0.00 54.13 53.28 3gqs s LEU 98 Cb -0.05 -1.09 0.01 0.00 0.50 0.00 0.00 46.19 45.56 3gqs s LEU 98 CO 0.01 0.06 0.94 -0.22 -1.32 0.00 0.00 176.35 175.83 3gqs s LEU 99 N 0.69 4.04 -0.11 -0.68 2.96 -0.88 -0.54 118.68 124.16 3gqs s LEU 99 Ca -0.13 0.98 -0.05 0.00 -0.22 0.00 0.00 54.13 54.72 3gqs s LEU 99 Cb -0.16 -3.34 -0.04 0.00 0.50 0.00 0.00 46.19 43.16 3gqs s LEU 99 CO 0.03 -0.70 0.06 -0.69 -1.32 0.00 0.00 176.35 173.73 3gqs s VAL 100 N 3.22 4.80 -0.11 1.68 1.01 0.72 -0.64 120.40 131.07 3gqs s VAL 100 Ca 0.39 -0.06 -0.01 0.00 0.00 0.00 0.00 61.98 62.30 3gqs s VAL 100 Cb -0.14 -3.07 0.03 0.00 0.00 0.00 0.00 36.38 33.21 3gqs s VAL 100 CO 0.11 0.59 -0.01 -0.62 0.00 0.00 0.00 175.10 175.18 3gqs s ASP 101 N -0.73 2.00 -0.47 3.32 2.15 -1.26 -0.64 116.67 121.04 3gqs s ASP 101 Ca 0.12 -0.29 -0.16 0.00 0.43 0.00 0.00 52.55 52.66 3gqs s ASP 101 Cb -0.12 -0.56 0.07 0.00 -0.30 0.00 0.00 42.92 42.01 3gqs s ASP 101 CO 0.03 -0.20 0.39 -0.31 -0.17 0.00 0.00 175.17 174.90 3gqs s TYR 102 N 1.89 3.24 -2.82 -5.34 1.51 -0.33 -4.97 117.35 110.52 3gqs s TYR 102 Ca 0.04 -0.87 0.25 0.00 -1.01 0.00 0.00 57.07 55.48 3gqs s TYR 102 Cb -0.13 -3.11 0.50 0.00 -0.11 0.00 0.00 41.96 39.10 3gqs s TYR 102 CO -0.06 -0.78 1.43 0.00 -1.11 0.00 0.00 175.55 175.03