#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jqw s LEU 9 N 0.00 1.15 -0.85 -4.62 2.96 -1.26 -5.08 118.68 110.98 1jqw s LEU 9 Ca 0.00 -0.04 -0.25 0.00 -0.22 0.00 0.00 54.13 53.62 1jqw s LEU 9 Cb 0.00 -0.25 0.02 0.00 0.50 0.00 0.00 46.19 46.45 1jqw s LEU 9 CO 0.00 -0.10 1.54 -0.62 -1.32 0.00 0.00 176.35 175.85 1jqw s ASP 10 N 1.06 5.98 0.67 3.68 -1.08 -1.26 -4.81 116.67 120.91 1jqw s ASP 10 Ca -0.09 -0.72 0.44 0.00 -0.52 0.00 0.00 52.55 51.65 1jqw s ASP 10 Cb -0.14 -2.56 2.38 0.00 -1.46 0.00 0.00 42.92 41.15 1jqw s ASP 10 CO -0.02 -1.95 2.34 0.45 0.52 0.00 0.00 175.17 176.51 1jqw h HIS 11 N 10.91 0.00 0.00 -5.34 3.86 -1.98 0.34 115.15 122.94 1jqw h HIS 11 Ca -0.05 0.00 -0.12 0.00 -1.16 0.00 0.00 60.37 59.05 1jqw h HIS 11 Cb 1.05 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 29.50 1jqw h HIS 11 CO 1.18 0.00 -0.55 -0.91 0.86 0.00 0.00 177.93 178.51 1jqw h ASN 12 N 0.00 0.00 0.99 2.45 2.35 -1.92 -3.34 115.58 116.12 1jqw h ASN 12 Ca 0.00 0.00 -0.07 0.00 -0.55 0.00 0.00 56.30 55.68 1jqw h ASN 12 Cb 0.05 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.41 1jqw h ASN 12 CO 0.00 0.55 -1.05 0.00 -1.65 0.00 0.00 177.43 175.28 1jqw h ALA 13 N 1.45 0.60 -2.34 -0.83 0.00 -1.32 -3.48 119.26 113.34 1jqw h ALA 13 Ca -0.01 -0.35 -0.49 0.00 0.00 0.00 0.00 54.91 54.07 1jqw h ALA 13 Cb 1.31 0.10 0.14 0.00 0.00 0.00 0.00 17.79 19.34 1jqw h ALA 13 CO 0.07 0.39 0.28 0.14 0.00 0.00 0.00 179.25 180.13 1jqw s VAL 14 N -3.16 2.89 -0.34 0.00 -7.23 -1.13 -4.71 120.40 106.73 1jqw s VAL 14 Ca -0.01 0.29 -0.00 0.00 -1.81 0.00 0.00 61.98 60.45 1jqw s VAL 14 Cb 0.09 -2.82 0.11 0.00 0.56 0.00 0.00 36.38 34.32 1jqw s VAL 14 CO 0.79 -0.38 0.13 -0.69 -0.31 0.00 0.00 175.10 174.64 1jqw s VAL 15 N -2.96 0.95 0.65 1.32 1.01 -0.17 -4.94 120.40 116.24 1jqw s VAL 15 Ca 0.62 -1.64 -0.12 0.00 0.00 0.00 0.00 61.98 60.84 1jqw s VAL 15 Cb -0.17 -1.71 -0.02 0.00 0.00 0.00 0.00 36.38 34.49 1jqw s VAL 15 CO 0.56 -0.74 1.05 0.00 0.00 0.00 0.00 175.10 175.98 1jqw s ALA 16 N 1.34 2.79 0.44 5.51 0.00 -1.26 -4.44 121.76 126.15 1jqw s ALA 16 Ca 0.12 0.13 -0.14 0.00 0.00 0.00 0.00 51.96 52.07 1jqw s ALA 16 Cb -0.19 -3.17 -0.07 0.00 0.00 0.00 0.00 23.12 19.69 1jqw s ALA 16 CO -0.19 -0.98 0.86 -1.25 0.00 0.00 0.00 175.76 174.21 1jqw s PRO 17 N -4.78 3.89 0.23 0.00 0.04 -1.26 -4.80 135.00 128.32 1jqw s PRO 17 Ca 0.59 0.72 -0.21 0.00 0.04 0.00 0.00 61.00 62.14 1jqw s PRO 17 Cb -0.14 -2.28 0.03 0.00 0.04 0.00 0.00 34.50 32.16 1jqw s PRO 17 CO 0.49 -0.11 0.64 1.52 0.04 0.00 0.00 177.00 179.58 1jqw s TYR 18 N -2.43 -0.25 -0.21 0.56 -0.85 -0.50 -4.49 117.35 109.20 1jqw s TYR 18 Ca 0.55 -0.12 -0.01 0.00 -0.52 0.00 0.00 57.07 56.97 1jqw s TYR 18 Cb -0.10 0.59 0.02 0.00 0.38 0.00 0.00 41.96 42.85 1jqw s TYR 18 CO 0.29 -1.07 -0.13 0.08 -1.52 0.00 0.00 175.55 173.20 1jqw s VAL 19 N -3.87 2.54 -0.12 -3.49 1.01 0.14 -1.30 120.40 115.31 1jqw s VAL 19 Ca 0.09 -0.91 0.02 0.00 0.00 0.00 0.00 61.98 61.17 1jqw s VAL 19 Cb -0.04 -2.18 -0.01 0.00 0.00 0.00 0.00 36.38 34.16 1jqw s VAL 19 CO 0.00 0.39 -0.18 -0.60 0.00 0.00 0.00 175.10 174.72 1jqw s ARG 20 N 1.33 3.21 -0.60 2.72 3.52 0.21 -4.72 118.95 124.62 1jqw s ARG 20 Ca 0.03 -0.78 -0.21 0.00 -0.13 0.00 0.00 55.73 54.64 1jqw s ARG 20 Cb -0.15 -2.50 0.08 0.00 -1.56 0.00 0.00 34.95 30.82 1jqw s ARG 20 CO -0.08 0.16 0.82 -1.58 -0.81 0.00 0.00 175.30 173.80 1jqw s HIS 21 N 0.45 2.86 -0.59 5.12 5.65 -1.26 0.12 115.29 127.63 1jqw s HIS 21 Ca -0.13 -0.62 0.10 0.00 0.25 0.00 0.00 55.06 54.67 1jqw s HIS 21 Cb -0.17 -4.04 -0.08 0.00 -1.18 0.00 0.00 32.58 27.11 1jqw s HIS 21 CO 0.06 -1.39 0.48 0.00 -0.65 0.00 0.00 174.74 173.24 1jqw s GLY 23 N -1.81 -0.05 -0.02 0.00 0.00 -0.95 -4.97 107.32 99.52 1jqw s GLY 23 Ca 0.05 0.19 -0.02 0.00 0.00 0.00 0.00 44.72 44.95 1jqw s GLY 23 CO 0.37 0.08 0.06 0.54 0.00 0.00 0.00 173.10 174.15 1jqw s VAL 24 N -0.74 -0.02 0.01 1.40 0.11 -1.26 0.02 120.40 119.92 1jqw s VAL 24 Ca -0.08 0.06 0.01 0.00 -2.93 0.00 0.00 61.98 59.04 1jqw s VAL 24 Cb -0.05 -0.10 -0.01 0.00 -1.53 0.00 0.00 36.38 34.70 1jqw s VAL 24 CO 0.01 0.03 -0.04 -1.00 -3.33 0.00 0.00 175.10 170.77 1jqw s HIS 25 N 0.36 0.36 0.08 1.54 3.76 0.49 -4.97 115.29 116.92 1jqw s HIS 25 Ca -0.03 -0.17 -0.30 0.00 -0.15 0.00 0.00 55.06 54.41 1jqw s HIS 25 Cb -0.04 -0.23 -0.05 0.00 1.11 0.00 0.00 32.58 33.37 1jqw s HIS 25 CO -0.01 -0.03 0.98 0.21 -0.85 0.00 0.00 174.74 175.04 1jqw s LYS 26 N -0.46 4.65 -0.05 1.40 2.47 -1.26 -1.66 119.74 124.83 1jqw s LYS 26 Ca -0.02 1.47 0.01 0.00 -1.56 0.00 0.00 55.97 55.87 1jqw s LYS 26 Cb -0.04 -3.39 0.02 0.00 -1.46 0.00 0.00 37.83 32.97 1jqw s LYS 26 CO -0.00 0.12 -0.03 0.08 0.16 0.00 0.00 175.35 175.68 1jqw s VAL 27 N 0.28 0.44 0.00 4.02 1.01 -0.76 -4.91 120.40 120.48 1jqw s VAL 27 Ca 0.49 -0.04 0.00 0.00 0.00 0.00 0.00 61.98 62.42 1jqw s VAL 27 Cb -0.23 -0.50 0.00 0.00 0.00 0.00 0.00 36.38 35.65 1jqw s VAL 27 CO 0.30 0.21 0.00 0.61 0.00 0.00 0.00 175.10 176.22 1jqw n GLY 28 N 4.24 0.64 0.06 4.51 0.00 -1.26 -0.18 105.19 113.20 1jqw n GLY 28 Ca -0.22 -0.83 0.12 0.00 0.00 0.00 0.00 46.02 45.08 1jqw n GLY 28 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1jqw n THR 29 N 0.00 0.31 -1.75 2.61 -2.24 -1.26 -4.54 114.28 107.41 1jqw n THR 29 Ca 0.00 -0.28 0.00 0.00 -2.27 0.00 0.00 64.05 61.50 1jqw n THR 29 Cb 0.00 -0.04 0.00 0.00 -2.10 0.00 0.00 70.33 68.19 1jqw n THR 29 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 1jqw n ASP 30 N -2.10 0.00 -4.95 3.42 5.75 -1.24 -5.13 116.55 112.30 1jqw n ASP 30 Ca 0.03 -1.34 -0.19 0.00 -0.01 0.00 0.00 54.79 53.28 1jqw n ASP 30 Cb 0.45 -0.07 -0.00 0.00 -1.03 0.00 0.00 41.12 40.47 1jqw n ASP 30 CO 0.00 0.00 0.00 -0.83 -0.11 0.00 0.00 177.20 176.26 1jqw s GLY 31 N -0.34 2.03 0.03 6.12 0.00 0.75 -4.98 107.32 110.93 1jqw s GLY 31 Ca 0.00 -1.78 -0.08 0.00 0.00 0.00 0.00 44.72 42.85 1jqw s GLY 31 CO 0.00 -1.61 0.17 -1.34 0.00 0.00 0.00 173.10 170.31 1jqw s VAL 32 N -2.45 0.11 -0.08 1.40 -7.23 -1.26 -1.84 120.40 109.05 1jqw s VAL 32 Ca 0.52 -0.90 0.02 0.00 -1.81 0.00 0.00 61.98 59.82 1jqw s VAL 32 Cb -0.06 -0.83 0.01 0.00 0.56 0.00 0.00 36.38 36.06 1jqw s VAL 32 CO 0.31 -0.49 -0.15 -0.69 -0.31 0.00 0.00 175.10 173.76 1jqw s VAL 33 N -2.36 1.40 -0.09 1.32 1.01 -0.66 -0.22 120.40 120.80 1jqw s VAL 33 Ca -0.07 -0.62 0.01 0.00 0.00 0.00 0.00 61.98 61.30 1jqw s VAL 33 Cb -0.02 -1.27 -0.02 0.00 0.00 0.00 0.00 36.38 35.07 1jqw s VAL 33 CO -0.03 0.42 -0.11 0.20 0.00 0.00 0.00 175.10 175.58 1jqw s ASN 34 N 0.70 4.26 -0.10 3.32 0.01 -0.23 -0.38 114.94 122.53 1jqw s ASN 34 Ca -0.13 -0.19 0.01 0.00 -0.71 0.00 0.00 52.86 51.84 1jqw s ASN 34 Cb -0.16 -1.27 -0.02 0.00 0.41 0.00 0.00 41.25 40.21 1jqw s ASN 34 CO 0.03 0.27 -0.11 -0.75 -1.51 0.00 0.00 177.10 175.03 1jqw s LYS 35 N -0.29 3.10 0.06 -0.60 2.20 0.10 -1.43 119.74 122.88 1jqw s LYS 35 Ca 0.03 -0.65 0.09 0.00 -0.36 0.00 0.00 55.97 55.08 1jqw s LYS 35 Cb -0.13 -2.59 -0.03 0.00 -1.51 0.00 0.00 37.83 33.57 1jqw s LYS 35 CO 0.03 0.39 -0.25 -0.06 -0.36 0.00 0.00 175.35 175.10 1jqw s PHE 36 N -0.09 2.37 -0.48 4.03 0.40 0.50 -1.77 117.98 122.93 1jqw s PHE 36 Ca -0.01 -0.37 -0.17 0.00 -0.60 0.00 0.00 56.93 55.78 1jqw s PHE 36 Cb -0.14 -1.38 0.06 0.00 0.51 0.00 0.00 43.02 42.07 1jqw s PHE 36 CO 0.03 0.19 0.46 0.34 0.70 0.00 0.00 175.22 176.95 1jqw s ASP 37 N -1.43 6.17 -0.66 1.36 2.15 0.31 -1.49 116.67 123.09 1jqw s ASP 37 Ca 0.13 -1.15 -0.14 0.00 0.43 0.00 0.00 52.55 51.82 1jqw s ASP 37 Cb -0.10 -2.22 0.17 0.00 -0.30 0.00 0.00 42.92 40.47 1jqw s ASP 37 CO 0.03 -0.71 0.59 -0.63 -0.17 0.00 0.00 175.17 174.29 1jqw s ILE 38 N 1.96 5.18 -0.46 4.11 1.01 0.11 -0.62 121.20 132.50 1jqw s ILE 38 Ca 0.08 -2.02 -0.19 0.00 0.00 0.00 0.00 60.65 58.52 1jqw s ILE 38 Cb -0.22 -4.28 0.03 0.00 0.01 0.00 0.00 42.46 38.01 1jqw s ILE 38 CO 0.09 -0.93 0.57 -0.60 0.00 0.00 0.00 174.94 174.07 1jqw s ARG 39 N 0.88 3.16 -0.09 2.79 6.06 -0.42 -0.02 118.95 131.32 1jqw s ARG 39 Ca 0.10 -0.68 -0.16 0.00 -2.50 0.00 0.00 55.73 52.50 1jqw s ARG 39 Cb -0.21 -4.01 -0.28 0.00 0.06 0.00 0.00 34.95 30.51 1jqw s ARG 39 CO -0.03 -1.03 0.61 0.74 -2.50 0.00 0.00 175.30 173.10 1jqw h PHE 40 N 8.87 0.50 -3.32 5.12 -1.00 -1.41 -1.32 116.94 124.39 1jqw h PHE 40 Ca -0.26 -0.37 -0.65 0.00 2.81 0.00 0.00 57.97 59.50 1jqw h PHE 40 Cb 1.10 -0.02 -0.13 0.00 3.61 0.00 0.00 35.95 40.51 1jqw h PHE 40 CO 0.70 1.55 -0.68 0.00 -1.61 0.00 0.00 178.31 178.27 1jqw s GLN 42 N -2.40 4.12 0.24 0.00 2.00 -1.26 -4.79 119.66 117.57 1jqw s GLN 42 Ca 0.25 2.35 -0.31 0.00 -2.00 0.00 0.00 55.36 55.65 1jqw s GLN 42 Cb -0.11 -4.08 -0.14 0.00 0.80 0.00 0.00 33.01 29.48 1jqw s GLN 42 CO 0.17 -0.95 1.20 -2.30 -0.50 0.00 0.00 175.29 172.92 1jqw n PRO 43 N 7.38 1.56 -1.33 1.67 -0.02 -1.26 -1.87 135.00 141.12 1jqw n PRO 43 Ca 0.19 0.55 -0.13 0.00 -2.02 0.00 0.00 63.50 62.09 1jqw n PRO 43 Cb 0.42 -2.07 -0.05 0.00 -0.02 0.00 0.00 33.50 31.78 1jqw n PRO 43 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 1jqw n ASN 44 N 1.74 -4.88 0.00 2.55 3.02 -1.26 -4.67 115.26 111.76 1jqw n ASN 44 Ca 0.12 0.32 0.00 0.00 -0.03 0.00 0.00 54.58 54.98 1jqw n ASN 44 Cb 0.30 -3.92 0.00 0.00 -0.61 0.00 0.00 39.78 35.55 1jqw n ASN 44 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1jqw n LYS 45 N -1.29 0.19 -4.11 3.52 4.76 -0.78 -5.10 118.16 115.34 1jqw n LYS 45 Ca -0.13 0.00 -0.10 0.00 -2.87 0.00 0.00 58.31 55.21 1jqw n LYS 45 Cb 0.55 -0.79 -0.10 0.00 -1.84 0.00 0.00 35.03 32.84 1jqw n LYS 45 CO 0.00 0.00 0.00 -0.65 -1.37 0.00 0.00 177.40 175.38 1jqw s GLN 46 N -1.57 0.67 0.09 1.97 1.11 -0.92 -5.00 119.66 116.00 1jqw s GLN 46 Ca 0.00 -1.13 -0.23 0.00 0.01 0.00 0.00 55.36 54.01 1jqw s GLN 46 Cb 0.00 -0.09 0.06 0.00 -1.01 0.00 0.00 33.01 31.97 1jqw s GLN 46 CO 0.00 -0.03 0.55 0.00 0.01 0.00 0.00 175.29 175.82 1jqw s ALA 47 N -3.07 -1.43 0.38 6.09 0.00 -1.26 -4.31 121.76 118.15 1jqw s ALA 47 Ca 0.04 0.54 -0.01 0.00 0.00 0.00 0.00 51.96 52.53 1jqw s ALA 47 Cb 0.02 0.59 -0.03 0.00 0.00 0.00 0.00 23.12 23.70 1jqw s ALA 47 CO -0.05 -0.62 0.60 -1.64 0.00 0.00 0.00 175.76 174.06 1jqw s MET 48 N -3.04 3.50 0.35 0.00 -1.94 -0.36 -5.04 119.30 112.78 1jqw s MET 48 Ca -0.02 -0.20 -0.12 0.00 -1.71 0.00 0.00 55.69 53.64 1jqw s MET 48 Cb -0.00 -2.59 -0.07 0.00 2.01 0.00 0.00 34.83 34.17 1jqw s MET 48 CO -0.07 0.07 0.73 0.15 -0.01 0.00 0.00 175.02 175.89 1jqw s LYS 49 N -4.40 3.86 0.23 2.03 1.02 -1.26 -4.90 119.74 116.33 1jqw s LYS 49 Ca 0.42 0.52 -0.07 0.00 0.02 0.00 0.00 55.97 56.85 1jqw s LYS 49 Cb -0.10 -2.44 0.40 0.00 -0.52 0.00 0.00 37.83 35.17 1jqw s LYS 49 CO 0.38 0.08 1.67 -1.35 -0.92 0.00 0.00 175.35 175.20 1jqw h PRO 50 N 1.77 0.17 -0.65 -1.68 0.11 -1.98 -0.40 132.00 129.34 1jqw h PRO 50 Ca -0.47 -0.01 -0.05 0.00 0.11 0.00 0.00 66.00 65.57 1jqw h PRO 50 Cb 1.18 -0.04 -0.03 0.00 0.11 0.00 0.00 31.00 32.22 1jqw h PRO 50 CO 0.65 0.12 0.21 0.38 -0.21 0.00 0.00 178.00 179.14 1jqw h ASP 51 N 0.18 0.95 -0.36 -2.05 2.03 -1.93 0.31 116.42 115.55 1jqw h ASP 51 Ca 0.38 -0.20 -0.02 0.00 -0.73 0.00 0.00 57.03 56.46 1jqw h ASP 51 Cb 0.64 -0.25 -0.02 0.00 -0.83 0.00 0.00 39.33 38.88 1jqw h ASP 51 CO -0.55 0.90 0.16 0.74 -1.03 0.00 0.00 179.24 179.46 1jqw h THR 52 N 0.94 1.18 -0.57 1.15 2.02 -1.68 -1.07 112.91 114.88 1jqw h THR 52 Ca 0.21 -0.54 0.04 0.00 0.77 0.00 0.00 66.41 66.90 1jqw h THR 52 Cb 0.29 0.86 -0.05 0.00 -1.74 0.00 0.00 68.15 67.52 1jqw h THR 52 CO -0.01 0.19 0.32 0.40 0.37 0.00 0.00 175.52 176.79 1jqw h ILE 53 N 0.44 0.99 0.16 3.11 2.04 -0.69 -0.27 117.51 123.29 1jqw h ILE 53 Ca 0.12 -0.21 -0.01 0.00 1.00 0.00 0.00 64.86 65.77 1jqw h ILE 53 Cb 0.16 0.33 0.00 0.00 -0.74 0.00 0.00 36.82 36.57 1jqw h ILE 53 CO -0.01 0.11 -0.08 -0.74 0.00 0.00 0.00 178.15 177.43 1jqw h HIS 54 N 0.61 -0.20 -0.66 1.37 2.76 -0.64 -0.62 115.15 117.78 1jqw h HIS 54 Ca 0.25 -0.00 -0.05 0.00 -2.20 0.00 0.00 60.37 58.36 1jqw h HIS 54 Cb 0.12 0.07 -0.03 0.00 1.55 0.00 0.00 27.41 29.12 1jqw h HIS 54 CO -0.08 0.01 0.21 1.15 -1.30 0.00 0.00 177.93 177.91 1jqw h THR 55 N -0.37 1.25 -0.77 6.26 2.02 -1.04 -1.27 112.91 118.99 1jqw h THR 55 Ca -0.02 -0.86 -0.02 0.00 0.77 0.00 0.00 66.41 66.28 1jqw h THR 55 Cb 0.29 0.56 -0.04 0.00 -1.74 0.00 0.00 68.15 67.23 1jqw h THR 55 CO 0.04 0.33 0.41 0.25 0.37 0.00 0.00 175.52 176.91 1jqw h LEU 56 N 0.95 0.97 -0.29 2.58 5.85 -0.98 0.44 115.31 124.82 1jqw h LEU 56 Ca 0.21 -0.11 0.06 0.00 0.84 0.00 0.00 57.88 58.89 1jqw h LEU 56 Cb 0.29 -0.25 -0.06 0.00 0.37 0.00 0.00 40.66 41.02 1jqw h LEU 56 CO -0.01 0.80 -0.08 -0.08 -0.34 0.00 0.00 178.44 178.73 1jqw h GLU 57 N 1.06 -0.02 0.06 1.25 4.81 -0.52 0.15 114.58 121.38 1jqw h GLU 57 Ca 0.27 0.00 0.01 0.00 -0.13 0.00 0.00 59.36 59.51 1jqw h GLU 57 Cb 0.05 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.42 1jqw h GLU 57 CO -0.04 -0.01 -0.12 0.45 -0.73 0.00 0.00 179.01 178.56 1jqw h HIS 58 N -0.02 -0.31 -0.19 0.92 3.86 -0.42 -0.14 115.15 118.85 1jqw h HIS 58 Ca 0.14 0.01 0.02 0.00 -1.16 0.00 0.00 60.37 59.37 1jqw h HIS 58 Cb 0.23 0.13 -0.02 0.00 1.06 0.00 0.00 27.41 28.81 1jqw h HIS 58 CO -0.29 -0.18 0.07 -0.07 0.86 0.00 0.00 177.93 178.32 1jqw h LEU 59 N -0.23 0.09 -0.28 2.43 3.38 -0.49 -1.67 115.31 118.54 1jqw h LEU 59 Ca 0.02 0.02 -0.03 0.00 0.09 0.00 0.00 57.88 57.98 1jqw h LEU 59 Cb 0.25 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.00 1jqw h LEU 59 CO -0.08 0.08 0.05 -0.07 0.09 0.00 0.00 178.44 178.52 1jqw h LEU 60 N 0.17 0.44 -0.81 1.67 3.38 -0.58 -1.63 115.31 117.94 1jqw h LEU 60 Ca 0.08 -0.25 0.04 0.00 0.09 0.00 0.00 57.88 57.84 1jqw h LEU 60 Cb 0.05 -0.12 -0.05 0.00 0.09 0.00 0.00 40.66 40.63 1jqw h LEU 60 CO -0.08 0.58 0.51 0.00 0.09 0.00 0.00 178.44 179.54 1jqw h ALA 61 N 0.88 1.08 0.25 1.53 0.00 -0.87 -0.05 119.26 122.07 1jqw h ALA 61 Ca 0.09 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 1jqw h ALA 61 Cb 0.32 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 17.85 1jqw h ALA 61 CO 0.00 0.31 -0.12 0.35 0.00 0.00 0.00 179.25 179.80 1jqw h PHE 62 N 0.99 -0.31 0.01 0.00 3.57 -1.22 -3.34 116.94 116.64 1jqw h PHE 62 Ca 0.33 -0.01 -0.20 0.00 3.53 0.00 0.00 57.97 61.63 1jqw h PHE 62 Cb 0.05 0.10 -0.02 0.00 2.79 0.00 0.00 35.95 38.87 1jqw h PHE 62 CO -0.03 0.04 -0.91 1.79 -2.23 0.00 0.00 178.31 176.97 1jqw h THR 63 N -0.71 1.58 0.00 4.41 1.35 -1.19 -3.29 112.91 115.06 1jqw h THR 63 Ca -0.03 -2.89 -0.04 0.00 -0.55 0.00 0.00 66.41 62.89 1jqw h THR 63 Cb 0.48 2.60 -0.01 0.00 -1.73 0.00 0.00 68.15 69.50 1jqw h THR 63 CO 0.06 0.83 -0.19 -0.29 -0.25 0.00 0.00 175.52 175.68 1jqw h ILE 64 N 0.04 0.92 -0.97 6.82 2.10 -1.15 -2.66 117.51 122.62 1jqw h ILE 64 Ca -0.03 -0.70 0.01 0.00 1.08 0.00 0.00 64.86 65.22 1jqw h ILE 64 Cb 1.57 1.40 -0.05 0.00 -1.09 0.00 0.00 36.82 38.66 1jqw h ILE 64 CO 0.13 0.19 0.64 0.03 -1.08 0.00 0.00 178.15 178.06 1jqw h ARG 65 N 0.00 1.26 0.54 2.19 2.47 -1.68 -1.27 114.38 117.90 1jqw h ARG 65 Ca -0.00 -0.08 -0.03 0.00 -1.26 0.00 0.00 59.98 58.62 1jqw h ARG 65 Cb 0.39 -0.29 0.01 0.00 -1.65 0.00 0.00 29.97 28.43 1jqw h ARG 65 CO 0.02 0.84 -0.26 1.03 0.56 0.00 0.00 179.97 182.16 1jqw h SER 66 N 1.30 -0.62 0.53 7.04 0.87 -1.66 -3.01 113.55 118.00 1jqw h SER 66 Ca 0.36 -0.04 0.00 0.00 -1.23 0.00 0.00 61.79 60.87 1jqw h SER 66 Cb -0.13 0.16 0.00 0.00 -0.44 0.00 0.00 62.40 61.99 1jqw h SER 66 CO -0.08 -0.31 0.00 1.41 -0.53 0.00 0.00 176.83 177.32 1jqw n HIS 67 N -5.33 0.78 0.13 2.24 8.25 -1.17 -2.40 115.22 117.72 1jqw n HIS 67 Ca -0.12 0.33 -0.00 0.00 -0.26 0.00 0.00 57.72 57.67 1jqw n HIS 67 Cb 0.33 -1.03 0.09 0.00 1.12 0.00 0.00 29.99 30.49 1jqw n HIS 67 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1jqw h ALA 68 N 2.20 0.71 0.00 -1.41 0.00 -1.10 -3.09 119.26 116.57 1jqw h ALA 68 Ca 0.00 -0.58 -0.01 0.00 0.00 0.00 0.00 54.91 54.32 1jqw h ALA 68 Cb 0.27 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 17.95 1jqw h ALA 68 CO 0.00 0.79 -0.05 0.93 0.00 0.00 0.00 179.25 180.92 1jqw h GLU 69 N 0.00 0.00 -0.73 0.00 4.39 -1.44 -2.07 114.58 114.74 1jqw h GLU 69 Ca -0.01 0.00 0.11 0.00 0.34 0.00 0.00 59.36 59.80 1jqw h GLU 69 Cb 1.32 0.00 -0.08 0.00 -0.10 0.00 0.00 28.75 29.89 1jqw h GLU 69 CO 0.08 0.05 0.35 0.87 -1.16 0.00 0.00 179.01 179.20 1jqw h LYS 70 N 0.00 0.56 -5.38 2.33 1.57 -1.70 -3.38 116.57 110.56 1jqw h LYS 70 Ca -0.00 -0.03 -0.61 0.00 -1.87 0.00 0.00 60.65 58.13 1jqw h LYS 70 Cb 0.34 -0.13 -0.12 0.00 0.08 0.00 0.00 32.23 32.40 1jqw h LYS 70 CO 0.01 0.37 0.01 0.71 -0.57 0.00 0.00 179.45 179.97 1jqw s TYR 71 N -6.05 3.27 -0.16 -1.35 1.51 -0.78 -4.96 117.35 108.84 1jqw s TYR 71 Ca -0.13 0.67 0.15 0.00 -1.01 0.00 0.00 57.07 56.75 1jqw s TYR 71 Cb 0.19 -2.73 0.06 0.00 -0.11 0.00 0.00 41.96 39.36 1jqw s TYR 71 CO 0.76 -0.28 1.42 -0.44 -1.11 0.00 0.00 175.55 175.91 1jqw h ASP 72 N 7.97 0.00 1.11 2.29 3.45 -1.83 -3.34 116.42 126.08 1jqw h ASP 72 Ca -0.29 0.00 0.00 0.00 0.43 0.00 0.00 57.03 57.17 1jqw h ASP 72 Cb 1.14 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 39.91 1jqw h ASP 72 CO 0.72 0.50 0.00 0.00 -1.57 0.00 0.00 179.24 178.90 1jqw n HIS 73 N -3.21 0.89 -3.76 4.55 1.44 -1.26 -4.89 115.22 108.98 1jqw n HIS 73 Ca 0.02 0.30 -0.09 0.00 -2.01 0.00 0.00 57.72 55.93 1jqw n HIS 73 Cb 0.74 -0.99 -0.06 0.00 0.12 0.00 0.00 29.99 29.80 1jqw n HIS 73 CO 0.00 0.00 0.00 -0.59 -2.81 0.00 0.00 176.34 172.94 1jqw s PHE 74 N -3.22 0.00 0.08 -1.40 -0.12 -1.25 -3.71 117.98 108.36 1jqw s PHE 74 Ca 0.07 -0.39 0.04 0.00 -0.05 0.00 0.00 56.93 56.61 1jqw s PHE 74 Cb 0.11 0.07 -0.03 0.00 -0.63 0.00 0.00 43.02 42.54 1jqw s PHE 74 CO 0.50 -0.61 -0.11 -0.51 -0.05 0.00 0.00 175.22 174.44 1jqw s ASP 75 N -2.83 1.41 0.04 1.98 1.01 -0.58 -4.84 116.67 112.86 1jqw s ASP 75 Ca 0.04 -0.69 -0.28 0.00 0.71 0.00 0.00 52.55 52.34 1jqw s ASP 75 Cb 0.04 -0.01 -0.05 0.00 1.01 0.00 0.00 42.92 43.91 1jqw s ASP 75 CO -0.11 -0.18 0.87 -0.63 0.21 0.00 0.00 175.17 175.32 1jqw s ILE 76 N -1.81 4.74 -0.22 0.77 -1.09 -1.26 -0.14 121.20 122.19 1jqw s ILE 76 Ca -0.00 1.85 0.02 0.00 -2.23 0.00 0.00 60.65 60.28 1jqw s ILE 76 Cb -0.07 -4.22 -0.14 0.00 -1.58 0.00 0.00 42.46 36.45 1jqw s ILE 76 CO 0.01 0.28 -0.19 -0.38 -1.23 0.00 0.00 174.94 173.43 1jqw n ILE 77 N 3.20 1.24 -3.60 2.92 2.08 -0.02 -4.87 119.36 120.31 1jqw n ILE 77 Ca 0.01 -0.48 -0.09 0.00 0.56 0.00 0.00 62.75 62.76 1jqw n ILE 77 Cb 0.50 -1.26 -0.05 0.00 -0.75 0.00 0.00 39.64 38.08 1jqw n ILE 77 CO 0.00 0.00 0.00 -0.62 0.56 0.00 0.00 176.55 176.49 1jqw s ASP 78 N -6.09 -0.31 -0.11 4.38 2.15 -0.88 -4.99 116.67 110.82 1jqw s ASP 78 Ca -0.29 0.37 -0.02 0.00 0.43 0.00 0.00 52.55 53.04 1jqw s ASP 78 Cb 0.07 0.30 0.04 0.00 -0.30 0.00 0.00 42.92 43.03 1jqw s ASP 78 CO 0.50 -0.26 0.02 -0.51 -0.17 0.00 0.00 175.17 174.75 1jqw s ILE 79 N -0.94 0.35 0.10 4.11 2.07 -1.26 -0.16 121.20 125.48 1jqw s ILE 79 Ca 0.01 -0.08 0.04 0.00 -1.41 0.00 0.00 60.65 59.21 1jqw s ILE 79 Cb -0.01 -0.66 -0.04 0.00 0.13 0.00 0.00 42.46 41.89 1jqw s ILE 79 CO -0.01 0.08 -0.10 -0.44 -1.91 0.00 0.00 174.94 172.55 1jqw s SER 80 N 1.96 1.50 0.31 4.50 0.01 0.30 -4.90 113.70 117.39 1jqw s SER 80 Ca 0.03 -0.82 -0.27 0.00 1.31 0.00 0.00 55.95 56.20 1jqw s SER 80 Cb -0.14 0.00 -0.10 0.00 0.21 0.00 0.00 66.02 66.00 1jqw s SER 80 CO -0.06 -0.25 0.98 -2.16 0.41 0.00 0.00 173.24 172.15 1jqw s PRO 81 N -2.80 4.59 0.33 12.44 0.04 -1.26 -0.17 135.00 148.16 1jqw s PRO 81 Ca 0.06 1.45 -0.26 0.00 0.04 0.00 0.00 61.00 62.29 1jqw s PRO 81 Cb -0.03 -2.91 -0.10 0.00 0.04 0.00 0.00 34.50 31.50 1jqw s PRO 81 CO 0.00 0.26 0.95 -1.64 0.04 0.00 0.00 177.00 176.61 1jqw s MET 82 N -1.85 4.56 0.00 4.56 -1.94 -0.19 -4.85 119.30 119.59 1jqw s MET 82 Ca 0.49 1.32 -0.01 0.00 -1.71 0.00 0.00 55.69 55.78 1jqw s MET 82 Cb -0.22 -2.76 -0.03 0.00 2.01 0.00 0.00 34.83 33.83 1jqw s MET 82 CO 0.28 0.25 0.75 0.41 -0.01 0.00 0.00 175.02 176.70 1jqw n GLY 83 N 0.49 1.14 0.15 -0.03 0.00 -1.26 -4.59 105.19 101.09 1jqw n GLY 83 Ca 0.02 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 45.92 1jqw n GLY 83 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1jqw n GLN 85 N 2.68 0.00 -0.09 1.61 6.02 -1.26 -5.13 117.38 121.22 1jqw n GLN 85 Ca 0.04 0.00 0.08 0.00 -0.01 0.00 0.00 57.00 57.11 1jqw n GLN 85 Cb 0.11 0.00 0.12 0.00 1.02 0.00 0.00 30.24 31.49 1jqw n GLN 85 CO 0.00 0.00 0.00 0.25 -1.01 0.00 0.00 177.06 176.30 1jqw n THR 86 N 0.00 0.34 -3.59 5.09 -2.24 -1.26 -1.23 114.28 111.40 1jqw n THR 86 Ca 0.00 -0.67 0.00 0.00 -2.27 0.00 0.00 64.05 61.11 1jqw n THR 86 Cb 0.28 1.05 0.00 0.00 -2.10 0.00 0.00 70.33 69.56 1jqw n THR 86 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1jqw n GLY 87 N 0.91 -0.73 3.24 3.38 0.00 -1.26 -1.11 105.19 109.63 1jqw n GLY 87 Ca 0.12 -0.94 -0.15 0.00 0.00 0.00 0.00 46.02 45.05 1jqw n GLY 87 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1jqw s TYR 88 N -3.00 1.28 -0.19 1.61 1.51 0.97 -1.02 117.35 118.51 1jqw s TYR 88 Ca 0.00 -0.70 -0.04 0.00 -1.01 0.00 0.00 57.07 55.31 1jqw s TYR 88 Cb 0.00 -0.66 -0.02 0.00 -0.11 0.00 0.00 41.96 41.17 1jqw s TYR 88 CO 0.00 0.10 -0.02 0.71 -1.11 0.00 0.00 175.55 175.23 1jqw s TYR 89 N -3.00 3.02 -0.24 2.71 4.12 0.76 0.06 117.35 124.78 1jqw s TYR 89 Ca 0.14 -0.49 -0.04 0.00 0.02 0.00 0.00 57.07 56.71 1jqw s TYR 89 Cb 0.00 -2.05 0.00 0.00 -1.52 0.00 0.00 41.96 38.39 1jqw s TYR 89 CO 0.01 -0.23 -0.02 -1.17 0.02 0.00 0.00 175.55 174.16 1jqw s LEU 90 N 0.91 3.19 -0.20 -1.29 2.96 -0.56 -0.54 118.68 123.15 1jqw s LEU 90 Ca 0.01 -0.58 -0.05 0.00 -0.22 0.00 0.00 54.13 53.28 1jqw s LEU 90 Cb -0.14 -1.75 -0.03 0.00 0.50 0.00 0.00 46.19 44.77 1jqw s LEU 90 CO 0.02 -0.09 0.01 -0.69 -1.32 0.00 0.00 176.35 174.28 1jqw s VAL 91 N 1.45 4.06 0.10 1.68 1.01 0.77 -0.37 120.40 129.09 1jqw s VAL 91 Ca 0.04 -0.28 0.05 0.00 0.00 0.00 0.00 61.98 61.79 1jqw s VAL 91 Cb -0.15 -2.83 -0.04 0.00 0.00 0.00 0.00 36.38 33.36 1jqw s VAL 91 CO -0.02 0.43 -0.12 0.68 0.00 0.00 0.00 175.10 176.06 1jqw s VAL 92 N 0.91 1.14 -0.05 2.92 -7.23 -0.52 -0.84 120.40 116.74 1jqw s VAL 92 Ca 0.01 -1.62 -0.14 0.00 -1.81 0.00 0.00 61.98 58.42 1jqw s VAL 92 Cb -0.14 -1.39 -0.05 0.00 0.56 0.00 0.00 36.38 35.36 1jqw s VAL 92 CO 0.02 -0.45 0.38 -0.55 -0.31 0.00 0.00 175.10 174.19 1jqw s SER 93 N -2.34 6.70 0.00 4.85 0.15 0.80 -1.06 113.70 122.80 1jqw s SER 93 Ca 0.06 0.83 0.00 0.00 0.70 0.00 0.00 55.95 57.54 1jqw s SER 93 Cb -0.05 -2.23 0.00 0.00 -1.71 0.00 0.00 66.02 62.03 1jqw s SER 93 CO 0.02 0.25 0.00 0.61 1.20 0.00 0.00 173.24 175.32 1jqw n GLY 94 N 2.27 -0.03 3.77 9.45 0.00 0.69 -1.52 105.19 119.82 1jqw n GLY 94 Ca -0.13 -1.85 -0.39 0.00 0.00 0.00 0.00 46.02 43.65 1jqw n GLY 94 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1jqw s GLU 95 N -1.61 4.48 0.17 1.61 0.41 -1.24 -4.40 118.70 118.11 1jqw s GLU 95 Ca 0.00 1.05 -0.24 0.00 -0.41 0.00 0.00 54.97 55.37 1jqw s GLU 95 Cb 0.00 -3.30 0.07 0.00 -1.78 0.00 0.00 34.13 29.12 1jqw s GLU 95 CO 0.00 0.48 0.97 -0.08 -0.49 0.00 0.00 175.26 176.14 1jqw s THR 96 N -0.74 0.00 0.30 3.63 -1.32 -1.26 -4.52 115.64 111.73 1jqw s THR 96 Ca 0.35 -0.66 0.03 0.00 -1.21 0.00 0.00 61.69 60.20 1jqw s THR 96 Cb -0.22 -2.23 -0.06 0.00 -1.51 0.00 0.00 72.50 68.49 1jqw s THR 96 CO 0.24 0.00 0.08 0.42 -2.21 0.00 0.00 174.62 173.14 1jqw s THR 97 N -2.99 0.90 0.23 5.08 -4.23 -1.26 -5.02 115.64 108.35 1jqw s THR 97 Ca 0.15 -2.00 -0.06 0.00 -1.18 0.00 0.00 61.69 58.59 1jqw s THR 97 Cb -0.02 -2.72 0.19 0.00 1.34 0.00 0.00 72.50 71.29 1jqw s THR 97 CO 0.03 0.00 1.83 0.28 -0.54 0.00 0.00 174.62 176.23 1jqw h SER 98 N 2.23 0.73 -0.43 3.99 0.02 -1.98 0.17 113.55 118.29 1jqw h SER 98 Ca -0.40 0.02 0.05 0.00 -0.84 0.00 0.00 61.79 60.63 1jqw h SER 98 Cb 1.25 -0.13 -0.05 0.00 0.14 0.00 0.00 62.40 63.61 1jqw h SER 98 CO 0.66 0.46 0.16 0.00 -1.14 0.00 0.00 176.83 176.97 1jqw h ALA 99 N 1.39 0.51 -0.46 3.77 0.00 -1.95 0.83 119.26 123.35 1jqw h ALA 99 Ca 0.36 0.04 -0.12 0.00 0.00 0.00 0.00 54.91 55.19 1jqw h ALA 99 Cb 0.20 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 1jqw h ALA 99 CO -0.18 -0.22 -0.17 1.49 0.00 0.00 0.00 179.25 180.17 1jqw h GLU 100 N 0.34 0.90 -0.10 0.00 4.81 -1.75 -2.37 114.58 116.41 1jqw h GLU 100 Ca 0.19 -0.35 -0.03 0.00 -0.13 0.00 0.00 59.36 59.04 1jqw h GLU 100 Cb 0.17 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.49 1jqw h GLU 100 CO -0.19 1.00 -0.09 0.82 -0.73 0.00 0.00 179.01 179.82 1jqw h ILE 101 N 0.79 1.13 -0.34 2.32 1.08 0.26 -1.00 117.51 121.76 1jqw h ILE 101 Ca 0.12 -0.56 -0.15 0.00 -0.39 0.00 0.00 64.86 63.87 1jqw h ILE 101 Cb 0.71 1.16 -0.00 0.00 -3.07 0.00 0.00 36.82 35.62 1jqw h ILE 101 CO 0.05 0.17 -0.38 0.58 -0.69 0.00 0.00 178.15 177.89 1jqw h VAL 102 N 0.15 1.28 -0.51 1.67 2.07 -0.45 -0.44 116.25 120.01 1jqw h VAL 102 Ca 0.03 -1.56 -0.06 0.00 0.82 0.00 0.00 66.70 65.93 1jqw h VAL 102 Cb 0.26 1.49 -0.02 0.00 -1.52 0.00 0.00 31.29 31.50 1jqw h VAL 102 CO 0.01 0.51 0.08 0.44 0.02 0.00 0.00 177.57 178.64 1jqw h ASP 103 N 0.65 0.82 -0.77 0.57 3.32 -0.93 -1.34 116.42 118.74 1jqw h ASP 103 Ca 0.05 -0.26 -0.03 0.00 0.02 0.00 0.00 57.03 56.80 1jqw h ASP 103 Cb 0.98 -0.22 -0.03 0.00 0.22 0.00 0.00 39.33 40.27 1jqw h ASP 103 CO 0.09 0.88 0.35 0.25 -1.72 0.00 0.00 179.24 179.09 1jqw h LEU 104 N 0.74 1.03 -0.81 1.55 7.12 -1.09 -1.96 115.31 121.89 1jqw h LEU 104 Ca 0.16 -0.15 -0.12 0.00 0.13 0.00 0.00 57.88 57.89 1jqw h LEU 104 Cb 0.41 -0.26 -0.01 0.00 -0.53 0.00 0.00 40.66 40.26 1jqw h LEU 104 CO 0.01 0.89 -0.50 -0.07 -0.13 0.00 0.00 178.44 178.64 1jqw h LEU 105 N 1.10 0.26 0.12 2.25 3.38 -0.90 -1.03 115.31 120.48 1jqw h LEU 105 Ca 0.26 -0.13 -0.01 0.00 0.09 0.00 0.00 57.88 58.10 1jqw h LEU 105 Cb 0.15 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 40.83 1jqw h LEU 105 CO -0.03 0.72 -0.06 -0.08 0.09 0.00 0.00 178.44 179.08 1jqw h GLU 106 N 0.19 -0.16 -0.73 1.13 4.81 -0.88 0.24 114.58 119.18 1jqw h GLU 106 Ca 0.01 0.01 -0.03 0.00 -0.13 0.00 0.00 59.36 59.22 1jqw h GLU 106 Cb 0.95 0.04 -0.03 0.00 0.63 0.00 0.00 28.75 30.33 1jqw h GLU 106 CO 0.08 0.09 0.33 -0.44 -0.73 0.00 0.00 179.01 178.34 1jqw h ASP 107 N -0.39 0.97 0.17 1.04 3.32 -1.33 0.91 116.42 121.11 1jqw h ASP 107 Ca -0.02 -0.12 -0.01 0.00 0.02 0.00 0.00 57.03 56.90 1jqw h ASP 107 Cb 0.32 -0.25 0.00 0.00 0.22 0.00 0.00 39.33 39.62 1jqw h ASP 107 CO 0.03 0.84 -0.08 0.74 -1.72 0.00 0.00 179.24 179.04 1jqw h THR 108 N 1.05 0.84 -0.11 0.35 2.02 -0.99 -2.99 112.91 113.07 1jqw h THR 108 Ca 0.25 -0.01 -0.12 0.00 0.77 0.00 0.00 66.41 67.30 1jqw h THR 108 Cb 0.15 0.85 -0.01 0.00 -1.74 0.00 0.00 68.15 67.39 1jqw h THR 108 CO -0.03 0.00 -0.46 0.24 0.37 0.00 0.00 175.52 175.65 1jqw h MET 109 N -0.23 0.27 -0.50 6.66 2.86 -0.20 -1.38 114.93 122.41 1jqw h MET 109 Ca -0.02 -0.14 0.05 0.00 -2.06 0.00 0.00 59.70 57.52 1jqw h MET 109 Cb 0.18 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 31.81 1jqw h MET 109 CO 0.04 0.68 0.33 0.87 1.06 0.00 0.00 176.91 179.89 1jqw h LYS 110 N 0.22 0.47 0.04 1.72 1.57 -0.72 -0.84 116.57 119.03 1jqw h LYS 110 Ca 0.01 -0.03 -0.08 0.00 -1.87 0.00 0.00 60.65 58.69 1jqw h LYS 110 Cb 0.90 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 33.10 1jqw h LYS 110 CO 0.07 0.31 -0.36 1.49 -0.57 0.00 0.00 179.45 180.40 1jqw h GLU 111 N 0.48 0.09 -0.87 3.15 4.81 -1.38 -3.36 114.58 117.51 1jqw h GLU 111 Ca 0.21 -0.15 0.16 0.00 -0.13 0.00 0.00 59.36 59.45 1jqw h GLU 111 Cb 0.23 0.05 -0.07 0.00 0.63 0.00 0.00 28.75 29.60 1jqw h GLU 111 CO -0.06 1.07 0.56 0.00 -0.73 0.00 0.00 179.01 179.86 1jqw h ALA 112 N -0.02 1.95 0.00 2.92 0.00 -0.77 -0.85 119.26 122.49 1jqw h ALA 112 Ca -0.07 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.85 1jqw h ALA 112 Cb 1.22 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.91 1jqw h ALA 112 CO 0.03 -0.19 -0.00 -0.39 0.00 0.00 0.00 179.25 178.69 1jqw h VAL 113 N 0.59 0.03 0.00 0.00 -1.51 -1.31 -1.63 116.25 112.42 1jqw h VAL 113 Ca 0.44 -0.10 0.00 0.00 -1.23 0.00 0.00 66.70 65.81 1jqw h VAL 113 Cb 0.82 1.10 0.00 0.00 -2.13 0.00 0.00 31.29 31.08 1jqw h VAL 113 CO -0.19 0.00 -0.90 -0.33 -1.23 0.00 0.00 177.57 174.92 1jqw h GLU 114 N 0.00 0.00 -6.64 5.19 4.39 -1.33 -3.47 114.58 112.71 1jqw h GLU 114 Ca -0.00 0.00 -0.58 0.00 0.34 0.00 0.00 59.36 59.12 1jqw h GLU 114 Cb 0.09 0.00 0.10 0.00 -0.10 0.00 0.00 28.75 28.85 1jqw h GLU 114 CO 0.00 0.00 0.44 -0.89 -1.16 0.00 0.00 179.01 177.40 1jqw n ILE 115 N -2.62 1.74 0.11 3.13 2.08 -0.61 -4.89 119.36 118.29 1jqw n ILE 115 Ca 0.01 -0.44 0.01 0.00 0.56 0.00 0.00 62.75 62.89 1jqw n ILE 115 Cb 0.53 -1.40 0.01 0.00 -0.75 0.00 0.00 39.64 38.03 1jqw n ILE 115 CO 0.00 0.00 0.00 0.35 0.56 0.00 0.00 176.55 177.46 1jqw n THR 116 N 0.68 0.00 -3.67 1.39 -2.24 -1.26 -4.98 114.28 104.19 1jqw n THR 116 Ca 0.07 -0.49 -0.13 0.00 -2.27 0.00 0.00 64.05 61.24 1jqw n THR 116 Cb 0.34 1.05 -0.13 0.00 -2.10 0.00 0.00 70.33 69.49 1jqw n THR 116 CO 0.00 0.00 0.00 -1.83 -0.57 0.00 0.00 175.07 172.67 1jqw s GLU 117 N -0.36 0.19 -0.19 -0.78 -1.05 -1.26 -5.12 118.70 110.12 1jqw s GLU 117 Ca 0.03 0.75 -0.29 0.00 -0.15 0.00 0.00 54.97 55.30 1jqw s GLU 117 Cb 0.02 -0.01 -0.07 0.00 -0.44 0.00 0.00 34.13 33.64 1jqw s GLU 117 CO 0.04 -0.26 2.17 -0.89 0.95 0.00 0.00 175.26 177.28 1jqw n ILE 118 N 5.12 0.39 -1.68 1.83 2.08 -1.26 -4.92 119.36 120.93 1jqw n ILE 118 Ca -0.10 -0.38 -0.46 0.00 0.56 0.00 0.00 62.75 62.37 1jqw n ILE 118 Cb 0.50 -2.39 -0.04 0.00 -0.75 0.00 0.00 39.64 36.96 1jqw n ILE 118 CO 0.00 0.00 0.00 -2.65 0.56 0.00 0.00 176.55 174.46 1jqw n PRO 119 N 8.43 2.35 -3.85 0.38 -0.02 -1.26 -2.23 135.00 138.80 1jqw n PRO 119 Ca 0.30 0.86 -0.29 0.00 -2.02 0.00 0.00 63.50 62.35 1jqw n PRO 119 Cb 0.41 -2.71 0.04 0.00 -0.02 0.00 0.00 33.50 31.21 1jqw n PRO 119 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1jqw n ALA 120 N 6.04 -1.31 -0.12 3.55 0.00 -1.26 -4.86 120.51 122.55 1jqw n ALA 120 Ca 0.21 0.23 -0.01 0.00 0.00 0.00 0.00 53.44 53.86 1jqw n ALA 120 Cb 0.32 -4.62 0.19 0.00 0.00 0.00 0.00 19.45 15.34 1jqw n ALA 120 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1jqw n ALA 121 N -4.74 3.58 -2.55 0.00 0.00 -0.95 -3.97 120.51 111.88 1jqw n ALA 121 Ca 0.03 -1.24 -0.21 0.00 0.00 0.00 0.00 53.44 52.02 1jqw n ALA 121 Cb 0.54 -1.13 -0.03 0.00 0.00 0.00 0.00 19.45 18.83 1jqw n ALA 121 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1jqw s ASN 122 N -0.39 5.51 0.38 0.00 2.20 -1.26 -4.59 114.94 116.80 1jqw s ASN 122 Ca 0.31 -0.37 0.10 0.00 -0.94 0.00 0.00 52.86 51.96 1jqw s ASN 122 Cb 0.24 -1.12 0.88 0.00 -2.00 0.00 0.00 41.25 39.25 1jqw s ASN 122 CO 0.08 -0.32 1.92 -0.33 -2.94 0.00 0.00 177.10 175.50 1jqw h GLU 123 N 1.19 0.60 -0.01 3.55 5.08 -1.91 0.38 114.58 123.45 1jqw h GLU 123 Ca -0.46 -0.04 -0.13 0.00 -1.00 0.00 0.00 59.36 57.74 1jqw h GLU 123 Cb 1.25 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 30.35 1jqw h GLU 123 CO 0.57 0.39 -0.61 -0.22 -1.00 0.00 0.00 179.01 178.15 1jqw h LYS 124 N 0.61 0.05 -0.01 2.33 3.64 -1.96 -3.31 116.57 117.93 1jqw h LYS 124 Ca 0.38 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.72 1jqw h LYS 124 Cb 0.61 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.44 1jqw h LYS 124 CO -0.14 0.64 -0.30 1.04 -2.27 0.00 0.00 179.45 178.42 1jqw n GLN 125 N -3.83 2.30 -4.81 1.90 6.02 -0.86 -5.00 117.38 113.11 1jqw n GLN 125 Ca -0.01 -0.51 -0.29 0.00 -0.01 0.00 0.00 57.00 56.18 1jqw n GLN 125 Cb 0.61 -1.10 -0.14 0.00 1.02 0.00 0.00 30.24 30.62 1jqw n GLN 125 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1jqw n GLY 127 N 1.72 -1.41 2.71 0.00 0.00 -1.26 -4.35 105.19 102.59 1jqw n GLY 127 Ca -0.17 -0.08 -0.05 0.00 0.00 0.00 0.00 46.02 45.71 1jqw n GLY 127 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1jqw n GLN 128 N -1.55 0.38 0.32 1.61 7.27 -1.26 -5.04 117.38 119.12 1jqw n GLN 128 Ca 0.06 -1.27 0.18 0.00 0.07 0.00 0.00 57.00 56.05 1jqw n GLN 128 Cb 0.31 -0.74 0.98 0.00 2.41 0.00 0.00 30.24 33.20 1jqw n GLN 128 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1jqw h ALA 129 N 3.99 1.26 0.03 1.69 0.00 -1.81 -2.35 119.26 122.06 1jqw h ALA 129 Ca -0.10 -0.00 -0.25 0.00 0.00 0.00 0.00 54.91 54.56 1jqw h ALA 129 Cb 1.13 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.93 1jqw h ALA 129 CO 0.01 -0.21 -1.03 0.87 0.00 0.00 0.00 179.25 178.89 1jqw h LYS 130 N 0.00 0.47 -4.35 0.00 1.57 -1.96 -3.40 116.57 108.90 1jqw h LYS 130 Ca 0.01 -0.55 -0.65 0.00 -1.87 0.00 0.00 60.65 57.59 1jqw h LYS 130 Cb 0.41 0.17 0.03 0.00 0.08 0.00 0.00 32.23 32.92 1jqw h LYS 130 CO -0.00 1.19 2.45 -0.11 -0.57 0.00 0.00 179.45 182.42 1jqw n LEU 131 N -3.75 4.59 -4.07 2.94 7.94 -0.89 -4.87 117.00 118.90 1jqw n LEU 131 Ca -0.09 -3.09 -0.09 0.00 -1.11 0.00 0.00 56.01 51.63 1jqw n LEU 131 Cb 0.88 -1.20 -0.11 0.00 0.53 0.00 0.00 43.42 43.53 1jqw n LEU 131 CO 0.53 -0.08 -0.37 -1.00 -1.11 0.00 0.00 177.39 175.36 1jqw s HIS 132 N 4.63 0.54 -0.48 1.96 3.76 -1.26 -4.55 115.29 119.89 1jqw s HIS 132 Ca 0.55 -0.79 0.07 0.00 -0.15 0.00 0.00 55.06 54.74 1jqw s HIS 132 Cb 0.14 -0.36 0.19 0.00 1.11 0.00 0.00 32.58 33.66 1jqw s HIS 132 CO 0.08 -0.23 0.69 0.34 -0.85 0.00 0.00 174.74 174.76 1jqw s ASP 133 N -2.31 -1.45 0.40 1.40 3.68 -1.24 -4.87 116.67 112.28 1jqw s ASP 133 Ca -0.01 -1.42 0.12 0.00 2.13 0.00 0.00 52.55 53.37 1jqw s ASP 133 Cb -0.01 1.90 0.95 0.00 -1.45 0.00 0.00 42.92 44.31 1jqw s ASP 133 CO -0.05 -0.09 1.92 0.25 0.13 0.00 0.00 175.17 177.32 1jqw h LEU 134 N 5.71 0.50 -0.69 -1.34 5.85 -1.96 -0.11 115.31 123.26 1jqw h LEU 134 Ca 0.06 0.02 -0.13 0.00 0.84 0.00 0.00 57.88 58.67 1jqw h LEU 134 Cb 1.13 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 42.08 1jqw h LEU 134 CO 0.04 0.27 -0.41 -0.33 -0.34 0.00 0.00 178.44 177.67 1jqw h GLU 135 N 0.53 0.53 -0.13 1.25 4.39 -1.99 -1.05 114.58 118.12 1jqw h GLU 135 Ca 0.38 -0.27 -0.00 0.00 0.34 0.00 0.00 59.36 59.80 1jqw h GLU 135 Cb 0.71 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.36 1jqw h GLU 135 CO -0.14 0.85 0.06 0.78 -1.16 0.00 0.00 179.01 179.41 1jqw h GLY 136 N 1.07 0.19 1.01 -3.84 0.00 -1.43 -0.53 103.07 99.55 1jqw h GLY 136 Ca 0.04 -0.09 0.01 0.00 0.00 0.00 0.00 47.33 47.28 1jqw h GLY 136 CO 0.08 0.09 0.53 0.00 0.00 0.00 0.00 176.54 177.24 1jqw h ALA 137 N 0.95 1.01 -0.47 3.60 0.00 -1.19 -1.70 119.26 121.46 1jqw h ALA 137 Ca 0.04 -0.06 -0.06 0.00 0.00 0.00 0.00 54.91 54.84 1jqw h ALA 137 Cb 0.10 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 1jqw h ALA 137 CO -0.01 0.42 0.07 0.87 0.00 0.00 0.00 179.25 180.61 1jqw h LYS 138 N 1.08 0.78 0.04 0.00 1.57 -0.92 -0.75 116.57 118.37 1jqw h LYS 138 Ca 0.29 -0.21 0.03 0.00 -1.87 0.00 0.00 60.65 58.89 1jqw h LYS 138 Cb -0.13 -0.09 -0.04 0.00 0.08 0.00 0.00 32.23 32.05 1jqw h LYS 138 CO -0.06 0.80 -0.30 -0.09 -0.57 0.00 0.00 179.45 179.22 1jqw h ARG 139 N 0.65 -0.46 -0.79 3.15 2.43 -0.62 0.07 114.38 118.80 1jqw h ARG 139 Ca 0.14 0.03 0.07 0.00 -0.81 0.00 0.00 59.98 59.41 1jqw h ARG 139 Cb 0.40 0.11 -0.05 0.00 -0.42 0.00 0.00 29.97 30.00 1jqw h ARG 139 CO 0.01 -0.31 0.52 -0.07 -1.51 0.00 0.00 179.97 178.61 1jqw h LEU 140 N -0.48 0.74 -0.51 3.80 -0.00 -1.18 -1.14 115.31 116.54 1jqw h LEU 140 Ca 0.05 0.01 -0.17 0.00 -0.00 0.00 0.00 57.88 57.77 1jqw h LEU 140 Cb 0.55 -0.15 -0.01 0.00 -0.00 0.00 0.00 40.66 41.04 1jqw h LEU 140 CO -0.23 0.47 -0.68 0.24 -0.00 0.00 0.00 178.44 178.25 1jqw h MET 141 N 0.84 0.30 -0.50 1.13 2.86 -0.35 -1.47 114.93 117.74 1jqw h MET 141 Ca 0.34 -0.24 -0.12 0.00 -2.06 0.00 0.00 59.70 57.63 1jqw h MET 141 Cb 0.26 0.05 -0.02 0.00 0.06 0.00 0.00 31.60 31.95 1jqw h MET 141 CO -0.12 0.87 -0.15 0.00 1.06 0.00 0.00 176.91 178.57 1jqw h ARG 142 N 0.21 0.97 -0.19 1.72 3.08 -0.29 0.18 114.38 120.06 1jqw h ARG 142 Ca -0.02 -0.37 0.00 0.00 0.07 0.00 0.00 59.98 59.66 1jqw h ARG 142 Cb 1.23 -0.06 -0.01 0.00 0.08 0.00 0.00 29.97 31.21 1jqw h ARG 142 CO 0.11 1.04 0.12 0.35 -1.07 0.00 0.00 179.97 180.52 1jqw h PHE 143 N 0.86 0.23 0.52 3.04 3.57 -1.10 -0.69 116.94 123.37 1jqw h PHE 143 Ca 0.13 0.01 -0.03 0.00 3.53 0.00 0.00 57.97 61.61 1jqw h PHE 143 Cb 0.70 -0.08 0.01 0.00 2.79 0.00 0.00 35.95 39.37 1jqw h PHE 143 CO 0.04 0.14 -0.25 2.35 -2.23 0.00 0.00 178.31 178.37 1jqw h TRP 144 N 0.25 -0.65 0.00 0.41 2.91 -0.89 -2.02 115.95 115.96 1jqw h TRP 144 Ca 0.07 -0.02 0.00 0.00 1.13 0.00 0.00 58.89 60.08 1jqw h TRP 144 Cb -0.02 0.21 0.00 0.00 -0.51 0.00 0.00 29.16 28.84 1jqw h TRP 144 CO -0.07 -0.39 0.00 1.28 -1.03 0.00 0.00 178.44 178.23 1jqw n LEU 145 N -5.38 0.17 0.00 0.65 4.77 0.59 -1.51 117.00 116.29 1jqw n LEU 145 Ca -0.12 0.58 0.12 0.00 -0.03 0.00 0.00 56.01 56.56 1jqw n LEU 145 Cb 0.29 -0.60 0.29 0.00 -2.33 0.00 0.00 43.42 41.08 1jqw n LEU 145 CO 0.37 -0.63 0.51 -1.54 -1.33 0.00 0.00 177.39 174.76 1jqw n SER 146 N -1.73 0.45 -4.87 -1.43 3.41 -0.28 -4.91 113.62 104.26 1jqw n SER 146 Ca -0.00 -0.14 -0.30 0.00 -0.26 0.00 0.00 58.87 58.16 1jqw n SER 146 Cb 0.01 0.15 -0.01 0.00 -0.26 0.00 0.00 64.21 64.10 1jqw n SER 146 CO 0.00 0.00 0.00 -1.10 -0.16 0.00 0.00 175.04 173.78 1jqw s GLN 147 N -3.01 3.71 0.14 4.33 -1.52 -0.57 -5.05 119.66 117.70 1jqw s GLN 147 Ca 0.11 0.65 -0.27 0.00 -1.95 0.00 0.00 55.36 53.90 1jqw s GLN 147 Cb 0.17 -2.20 -0.07 0.00 -0.22 0.00 0.00 33.01 30.69 1jqw s GLN 147 CO 0.68 -0.33 0.86 -0.51 -0.25 0.00 0.00 175.29 175.74 1jqw s ASP 148 N -3.69 7.43 0.25 5.90 1.11 -1.26 -4.97 116.67 121.43 1jqw s ASP 148 Ca 0.54 1.70 -0.04 0.00 0.18 0.00 0.00 52.55 54.93 1jqw s ASP 148 Cb -0.10 -2.54 0.44 0.00 1.07 0.00 0.00 42.92 41.79 1jqw s ASP 148 CO 0.42 0.07 1.77 0.11 1.18 0.00 0.00 175.17 178.73 1jqw h LYS 149 N 4.97 0.60 -0.90 8.23 1.57 -1.97 -1.05 116.57 128.03 1jqw h LYS 149 Ca -0.45 -0.04 0.05 0.00 -1.87 0.00 0.00 60.65 58.35 1jqw h LYS 149 Cb 1.21 -0.14 -0.05 0.00 0.08 0.00 0.00 32.23 33.33 1jqw h LYS 149 CO 0.69 0.40 0.59 1.05 -0.57 0.00 0.00 179.45 181.61 1jqw h GLU 150 N 0.62 1.04 -0.57 3.15 4.11 -1.98 -1.47 114.58 119.48 1jqw h GLU 150 Ca 0.41 -0.06 -0.11 0.00 0.07 0.00 0.00 59.36 59.67 1jqw h GLU 150 Cb 0.52 -0.24 -0.02 0.00 0.50 0.00 0.00 28.75 29.51 1jqw h GLU 150 CO -0.32 0.69 -0.07 0.93 0.07 0.00 0.00 179.01 180.31 1jqw h GLU 151 N 1.07 1.05 0.00 1.06 4.39 -1.61 -2.40 114.58 118.14 1jqw h GLU 151 Ca 0.37 -0.37 -0.01 0.00 0.34 0.00 0.00 59.36 59.69 1jqw h GLU 151 Cb 0.11 -0.08 -0.00 0.00 -0.10 0.00 0.00 28.75 28.68 1jqw h GLU 151 CO -0.13 1.07 -0.04 -0.07 -1.16 0.00 0.00 179.01 178.69 1jqw h LEU 152 N 0.94 0.00 -0.16 1.33 3.38 -0.63 -1.17 115.31 119.00 1jqw h LEU 152 Ca 0.15 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.12 1jqw h LEU 152 Cb 0.64 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.39 1jqw h LEU 152 CO 0.04 0.04 -0.37 0.18 0.09 0.00 0.00 178.44 178.42 1jqw n LEU 153 N -3.75 0.63 -4.38 1.67 4.77 -0.68 -0.69 117.00 114.57 1jqw n LEU 153 Ca -0.03 -0.05 -0.45 0.00 -0.03 0.00 0.00 56.01 55.45 1jqw n LEU 153 Cb 0.13 -0.22 -0.01 0.00 -2.33 0.00 0.00 43.42 40.99 1jqw n LEU 153 CO 0.28 0.14 0.85 -0.54 -1.33 0.00 0.00 177.39 176.79 1jqw s LYS 154 N -2.82 3.95 0.39 3.23 1.02 -0.44 -4.88 119.74 120.18 1jqw s LYS 154 Ca 0.16 -2.69 0.20 0.00 0.02 0.00 0.00 55.97 53.66 1jqw s LYS 154 Cb 0.18 -4.68 1.18 0.00 -0.52 0.00 0.00 37.83 33.99 1jqw s LYS 154 CO 0.62 -1.44 1.69 0.28 -0.92 0.00 0.00 175.35 175.59 1jqw h VAL 155 N 4.46 0.34 -0.40 3.17 2.07 -1.81 0.21 116.25 124.28 1jqw h VAL 155 Ca 0.19 -0.10 0.00 0.00 0.82 0.00 0.00 66.70 67.61 1jqw h VAL 155 Cb 0.94 0.02 0.00 0.00 -1.52 0.00 0.00 31.29 30.73 1jqw h VAL 155 CO 1.01 0.05 0.00 0.49 0.02 0.00 0.00 177.57 179.14 1jqw n PHE 156 N -4.78 1.04 -0.88 1.57 3.01 -1.26 -1.00 117.46 115.16 1jqw n PHE 156 Ca 0.31 -0.70 0.00 0.00 1.01 0.00 0.00 57.45 58.07 1jqw n PHE 156 Cb 1.07 -0.24 0.00 0.00 -0.01 0.00 0.00 39.48 40.30 1jqw n PHE 156 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18