#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ul3 s LYS 2 N 0.00 1.09 -0.15 3.17 -0.14 0.05 -2.94 119.74 120.82 1ul3 s LYS 2 Ca 0.00 -1.19 -0.17 0.00 -1.36 0.00 0.00 55.97 53.25 1ul3 s LYS 2 Cb 0.00 -1.21 -0.04 0.00 -1.68 0.00 0.00 37.83 34.90 1ul3 s LYS 2 CO 0.00 0.27 0.42 0.21 -0.76 0.00 0.00 175.35 175.49 1ul3 s LYS 3 N -2.19 4.28 -0.25 1.68 2.47 0.14 -1.29 119.74 124.58 1ul3 s LYS 3 Ca 0.07 0.31 -0.00 0.00 -1.56 0.00 0.00 55.97 54.80 1ul3 s LYS 3 Cb -0.08 -3.46 0.04 0.00 -1.46 0.00 0.00 37.83 32.86 1ul3 s LYS 3 CO 0.04 0.12 -0.08 0.08 0.16 0.00 0.00 175.35 175.67 1ul3 s VAL 4 N 0.80 2.62 -0.33 4.02 1.01 0.03 -1.45 120.40 127.09 1ul3 s VAL 4 Ca 0.22 -1.21 -0.04 0.00 0.00 0.00 0.00 61.98 60.95 1ul3 s VAL 4 Cb -0.14 -2.38 0.05 0.00 0.00 0.00 0.00 36.38 33.91 1ul3 s VAL 4 CO 0.08 0.14 0.07 -0.70 0.00 0.00 0.00 175.10 174.69 1ul3 s GLU 5 N 1.26 2.46 -0.18 2.72 2.12 -0.09 -1.42 118.70 125.56 1ul3 s GLU 5 Ca -0.02 -1.30 -0.07 0.00 0.36 0.00 0.00 54.97 53.94 1ul3 s GLU 5 Cb -0.17 -3.35 -0.04 0.00 0.26 0.00 0.00 34.13 30.83 1ul3 s GLU 5 CO -0.05 -0.70 0.05 0.00 -0.54 0.00 0.00 175.26 174.02 1ul3 s ALA 6 N 1.30 3.35 -0.37 6.30 0.00 0.68 0.03 121.76 133.04 1ul3 s ALA 6 Ca -0.02 -0.76 -0.08 0.00 0.00 0.00 0.00 51.96 51.09 1ul3 s ALA 6 Cb -0.20 -1.87 0.05 0.00 0.00 0.00 0.00 23.12 21.09 1ul3 s ALA 6 CO 0.00 0.17 0.17 0.42 0.00 0.00 0.00 175.76 176.53 1ul3 s ILE 7 N 0.38 4.11 0.28 0.00 -1.09 0.14 -0.02 121.20 125.00 1ul3 s ILE 7 Ca 0.02 -1.13 0.06 0.00 -2.23 0.00 0.00 60.65 57.37 1ul3 s ILE 7 Cb -0.13 -3.37 -0.06 0.00 -1.58 0.00 0.00 42.46 37.33 1ul3 s ILE 7 CO 0.01 -0.28 -0.04 0.27 -1.23 0.00 0.00 174.94 173.67 1ul3 s ILE 8 N 1.45 1.51 0.23 2.92 -4.36 -0.13 -1.94 121.20 120.88 1ul3 s ILE 8 Ca 0.01 -2.10 -0.30 0.00 -0.26 0.00 0.00 60.65 58.00 1ul3 s ILE 8 Cb -0.20 -2.47 -0.10 0.00 1.25 0.00 0.00 42.46 40.94 1ul3 s ILE 8 CO 0.04 -0.28 1.40 -0.13 0.24 0.00 0.00 174.94 176.21 1ul3 s ARG 9 N -3.76 4.30 0.28 0.37 0.52 -1.26 -0.81 118.95 118.59 1ul3 s ARG 9 Ca 0.30 2.23 0.01 0.00 -0.52 0.00 0.00 55.73 57.75 1ul3 s ARG 9 Cb 0.05 -3.14 0.63 0.00 0.52 0.00 0.00 34.95 33.01 1ul3 s ARG 9 CO 0.12 -0.37 1.72 -1.35 0.02 0.00 0.00 175.30 175.43 1ul3 h PRO 10 N 5.19 0.46 0.00 3.54 0.11 -1.90 -0.36 132.00 139.05 1ul3 h PRO 10 Ca -0.45 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1ul3 h PRO 10 Cb 1.22 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.22 1ul3 h PRO 10 CO 0.78 0.31 0.00 1.97 -0.21 0.00 0.00 178.00 180.85 1ul3 n PHE 11 N -4.99 0.00 1.06 0.65 1.16 -1.26 -2.09 117.46 111.99 1ul3 n PHE 11 Ca 0.19 0.00 0.12 0.00 -1.87 0.00 0.00 57.45 55.89 1ul3 n PHE 11 Cb 0.55 -0.15 0.12 0.00 -1.61 0.00 0.00 39.48 38.40 1ul3 n PHE 11 CO 0.00 0.00 0.00 1.63 -1.87 0.00 0.00 176.76 176.52 1ul3 n LYS 12 N -1.15 1.87 -0.03 3.97 5.02 -0.14 -4.50 118.16 123.19 1ul3 n LYS 12 Ca 0.08 -1.50 -0.09 0.00 -2.02 0.00 0.00 58.31 54.78 1ul3 n LYS 12 Cb 0.07 -1.47 -0.02 0.00 -0.02 0.00 0.00 35.03 33.59 1ul3 n LYS 12 CO 0.00 0.00 0.00 1.25 -0.52 0.00 0.00 177.40 178.13 1ul3 h LEU 13 N 3.65 -0.71 -0.46 -0.35 5.85 -1.54 0.10 115.31 121.85 1ul3 h LEU 13 Ca 0.00 0.13 0.06 0.00 0.84 0.00 0.00 57.88 58.91 1ul3 h LEU 13 Cb 0.86 0.33 -0.05 0.00 0.37 0.00 0.00 40.66 42.17 1ul3 h LEU 13 CO 0.00 -0.26 0.17 -2.24 -0.34 0.00 0.00 178.44 175.76 1ul3 h ASP 14 N -0.24 0.18 -0.61 1.25 3.04 -1.84 0.27 116.42 118.46 1ul3 h ASP 14 Ca 0.13 0.05 -0.05 0.00 -3.24 0.00 0.00 57.03 53.92 1ul3 h ASP 14 Cb 0.44 0.03 -0.03 0.00 -1.04 0.00 0.00 39.33 38.73 1ul3 h ASP 14 CO -0.35 0.14 0.20 -0.08 -2.04 0.00 0.00 179.24 177.11 1ul3 h GLU 15 N 0.35 0.94 -0.50 4.15 4.81 -1.74 -2.04 114.58 120.55 1ul3 h GLU 15 Ca 0.22 -0.20 -0.09 0.00 -0.13 0.00 0.00 59.36 59.16 1ul3 h GLU 15 Cb 0.21 -0.14 -0.02 0.00 0.63 0.00 0.00 28.75 29.44 1ul3 h GLU 15 CO -0.22 0.83 -0.03 0.28 -0.73 0.00 0.00 179.01 179.14 1ul3 h VAL 16 N 0.87 1.27 -0.36 0.32 2.07 -0.47 -2.34 116.25 117.61 1ul3 h VAL 16 Ca 0.20 -1.13 0.04 0.00 0.82 0.00 0.00 66.70 66.63 1ul3 h VAL 16 Cb 0.28 1.00 -0.04 0.00 -1.52 0.00 0.00 31.29 31.01 1ul3 h VAL 16 CO -0.01 0.39 0.14 0.50 0.02 0.00 0.00 177.57 178.61 1ul3 h LYS 17 N 0.75 0.29 -0.66 1.57 3.64 -0.22 -0.34 116.57 121.60 1ul3 h LYS 17 Ca 0.14 -0.02 0.02 0.00 -1.27 0.00 0.00 60.65 59.52 1ul3 h LYS 17 Cb 0.56 -0.06 -0.04 0.00 -0.41 0.00 0.00 32.23 32.28 1ul3 h LYS 17 CO 0.03 0.19 0.43 0.82 -2.27 0.00 0.00 179.45 178.65 1ul3 h ILE 18 N 0.30 1.13 -0.73 2.00 2.04 -1.27 -0.34 117.51 120.64 1ul3 h ILE 18 Ca 0.16 -0.29 -0.03 0.00 1.00 0.00 0.00 64.86 65.70 1ul3 h ILE 18 Cb 0.12 0.20 -0.03 0.00 -0.74 0.00 0.00 36.82 36.37 1ul3 h ILE 18 CO -0.15 0.16 0.34 0.00 0.00 0.00 0.00 178.15 178.50 1ul3 h ALA 19 N 1.26 0.94 -0.46 1.87 0.00 -0.79 -0.60 119.26 121.48 1ul3 h ALA 19 Ca 0.25 -0.15 -0.13 0.00 0.00 0.00 0.00 54.91 54.89 1ul3 h ALA 19 Cb -0.05 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.44 1ul3 h ALA 19 CO -0.08 0.51 -0.21 -0.07 0.00 0.00 0.00 179.25 179.41 1ul3 h LEU 20 N 1.02 0.95 -0.32 0.00 -0.00 -0.55 0.08 115.31 116.50 1ul3 h LEU 20 Ca 0.25 -0.35 -0.03 0.00 -0.00 0.00 0.00 57.88 57.75 1ul3 h LEU 20 Cb 0.13 -0.26 -0.01 0.00 -0.00 0.00 0.00 40.66 40.51 1ul3 h LEU 20 CO -0.03 1.12 0.08 0.58 -0.00 0.00 0.00 178.44 180.19 1ul3 h VAL 21 N 0.81 1.22 -0.02 1.22 2.07 -0.80 0.14 116.25 120.89 1ul3 h VAL 21 Ca 0.11 -0.73 -0.06 0.00 0.82 0.00 0.00 66.70 66.84 1ul3 h VAL 21 Cb 0.76 1.09 -0.01 0.00 -1.52 0.00 0.00 31.29 31.62 1ul3 h VAL 21 CO 0.06 0.25 -0.25 0.78 0.02 0.00 0.00 177.57 178.43 1ul3 h ASN 22 N 0.36 0.04 0.16 0.57 2.35 -0.99 -1.60 115.58 116.47 1ul3 h ASN 22 Ca 0.10 -0.01 0.00 0.00 -0.55 0.00 0.00 56.30 55.84 1ul3 h ASN 22 Cb 0.29 -0.01 0.00 0.00 0.05 0.00 0.00 38.32 38.65 1ul3 h ASN 22 CO 0.00 0.29 0.00 0.00 -1.65 0.00 0.00 177.43 176.07 1ul3 n ALA 23 N -2.49 2.50 -0.58 -0.83 0.00 0.00 -4.88 120.51 114.24 1ul3 n ALA 23 Ca -0.02 -0.16 0.00 0.00 0.00 0.00 0.00 53.44 53.26 1ul3 n ALA 23 Cb 0.31 -1.46 0.00 0.00 0.00 0.00 0.00 19.45 18.30 1ul3 n ALA 23 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1ul3 n GLY 24 N 0.86 0.73 3.69 0.00 0.00 -0.60 -4.98 105.19 104.89 1ul3 n GLY 24 Ca 0.19 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.79 1ul3 n GLY 24 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1ul3 s ILE 25 N -2.30 4.87 -0.27 -0.61 -1.09 0.46 -5.01 121.20 117.26 1ul3 s ILE 25 Ca 0.00 1.84 -0.01 0.00 -2.23 0.00 0.00 60.65 60.25 1ul3 s ILE 25 Cb 0.00 -4.22 0.04 0.00 -1.58 0.00 0.00 42.46 36.70 1ul3 s ILE 25 CO 0.00 0.08 -0.04 0.68 -1.23 0.00 0.00 174.94 174.43 1ul3 s VAL 26 N 1.66 2.85 0.00 2.92 -7.23 -1.26 -4.17 120.40 115.17 1ul3 s VAL 26 Ca 0.45 -1.27 0.00 0.00 -1.81 0.00 0.00 61.98 59.35 1ul3 s VAL 26 Cb -0.18 -2.56 0.00 0.00 0.56 0.00 0.00 36.38 34.20 1ul3 s VAL 26 CO 0.18 0.03 0.00 0.61 -0.31 0.00 0.00 175.10 175.61 1ul3 n GLY 27 N 4.62 0.60 3.43 2.32 0.00 -1.26 -5.04 105.19 109.86 1ul3 n GLY 27 Ca -0.15 -1.40 -0.14 0.00 0.00 0.00 0.00 46.02 44.33 1ul3 n GLY 27 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 1ul3 s MET 28 N -5.09 1.12 -0.11 1.61 0.23 -1.26 -4.81 119.30 110.99 1ul3 s MET 28 Ca 0.00 -0.21 0.04 0.00 -1.03 0.00 0.00 55.69 54.49 1ul3 s MET 28 Cb 0.00 0.52 0.00 0.00 -1.53 0.00 0.00 34.83 33.82 1ul3 s MET 28 CO 0.00 -0.42 -0.23 0.95 -2.03 0.00 0.00 175.02 173.28 1ul3 s THR 29 N -2.61 2.03 -0.02 3.16 -4.23 -0.76 -4.96 115.64 108.25 1ul3 s THR 29 Ca -0.04 -1.00 0.04 0.00 -1.18 0.00 0.00 61.69 59.51 1ul3 s THR 29 Cb -0.01 -1.77 -0.03 0.00 1.34 0.00 0.00 72.50 72.04 1ul3 s THR 29 CO -0.03 0.55 -0.12 -0.69 -0.54 0.00 0.00 174.62 173.80 1ul3 s VAL 30 N 0.45 3.29 0.06 2.29 1.01 -1.26 -1.07 120.40 125.17 1ul3 s VAL 30 Ca -0.16 -0.77 -0.12 0.00 0.00 0.00 0.00 61.98 60.93 1ul3 s VAL 30 Cb -0.17 -2.35 0.01 0.00 0.00 0.00 0.00 36.38 33.86 1ul3 s VAL 30 CO 0.07 0.50 0.26 -0.94 0.00 0.00 0.00 175.10 174.98 1ul3 s SER 31 N -1.05 -0.04 -0.02 3.32 1.04 -0.47 -4.96 113.70 111.53 1ul3 s SER 31 Ca 0.14 -0.34 -0.22 0.00 0.48 0.00 0.00 55.95 56.01 1ul3 s SER 31 Cb -0.11 0.35 -0.05 0.00 0.10 0.00 0.00 66.02 66.31 1ul3 s SER 31 CO 0.03 -0.64 0.63 -1.61 0.98 0.00 0.00 173.24 172.63 1ul3 s GLU 32 N -2.92 4.37 0.16 4.02 2.02 -1.26 0.28 118.70 125.37 1ul3 s GLU 32 Ca -0.02 0.79 -0.02 0.00 0.02 0.00 0.00 54.97 55.73 1ul3 s GLU 32 Cb 0.00 -3.37 -0.04 0.00 0.10 0.00 0.00 34.13 30.83 1ul3 s GLU 32 CO -0.06 0.28 0.12 0.14 0.02 0.00 0.00 175.26 175.76 1ul3 s VAL 33 N 0.08 0.06 -0.18 2.63 -7.23 0.00 -4.90 120.40 110.87 1ul3 s VAL 33 Ca 0.33 -1.87 -0.02 0.00 -1.81 0.00 0.00 61.98 58.61 1ul3 s VAL 33 Cb -0.18 -2.18 -0.01 0.00 0.56 0.00 0.00 36.38 34.57 1ul3 s VAL 33 CO 0.18 -0.28 -0.10 -0.13 -0.31 0.00 0.00 175.10 174.46 1ul3 s ARG 34 N -4.08 3.32 -0.26 4.82 0.52 -1.26 -0.69 118.95 121.32 1ul3 s ARG 34 Ca 0.28 -0.68 -0.13 0.00 -0.52 0.00 0.00 55.73 54.69 1ul3 s ARG 34 Cb 0.07 -2.81 -0.04 0.00 0.52 0.00 0.00 34.95 32.68 1ul3 s ARG 34 CO 0.05 -0.06 0.26 0.20 0.02 0.00 0.00 175.30 175.77 1ul3 s GLY 35 N 1.07 1.95 -0.20 -3.53 0.00 0.20 -4.92 107.32 101.89 1ul3 s GLY 35 Ca 0.00 -0.88 -0.09 0.00 0.00 0.00 0.00 44.72 43.75 1ul3 s GLY 35 CO -0.02 0.70 0.10 -1.36 0.00 0.00 0.00 173.10 172.52 1ul3 s PHE 36 N 1.60 3.28 0.00 1.90 0.40 -1.26 -1.37 117.98 122.52 1ul3 s PHE 36 Ca 0.11 0.11 0.00 0.00 -0.60 0.00 0.00 56.93 56.55 1ul3 s PHE 36 Cb -0.15 -2.15 0.00 0.00 0.51 0.00 0.00 43.02 41.23 1ul3 s PHE 36 CO 0.09 0.11 0.00 0.41 0.70 0.00 0.00 175.22 176.53 1ul3 n GLY 37 N 3.83 1.98 0.00 4.36 0.00 -1.26 -5.05 105.19 109.05 1ul3 n GLY 37 Ca -0.16 -2.05 0.04 0.00 0.00 0.00 0.00 46.02 43.85 1ul3 n GLY 37 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1ul3 n ARG 38 N -0.14 0.85 0.00 1.61 1.74 -1.26 -5.05 116.66 114.41 1ul3 n ARG 38 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 1ul3 n ARG 38 Cb 0.00 -1.16 0.00 0.00 -1.02 0.00 0.00 32.46 30.28 1ul3 n ARG 38 CO 0.00 0.00 0.00 -1.91 -1.52 0.00 0.00 177.63 174.20 1ul3 n GLU 54 N -0.66 0.00 -4.89 5.56 2.13 -1.26 -5.32 120.64 116.20 1ul3 n GLU 54 Ca 0.07 0.00 -0.28 0.00 0.66 0.00 0.00 57.16 57.60 1ul3 n GLU 54 Cb 0.03 0.00 -0.15 0.00 0.27 0.00 0.00 31.44 31.59 1ul3 n GLU 54 CO 0.00 0.00 0.00 -0.59 -0.41 0.00 0.00 177.13 176.13 1ul3 s PHE 55 N 0.84 2.09 0.02 4.31 -0.12 -1.26 -4.52 117.98 119.34 1ul3 s PHE 55 Ca 0.00 -0.39 0.06 0.00 -0.05 0.00 0.00 56.93 56.54 1ul3 s PHE 55 Cb 0.00 -1.28 -0.02 0.00 -0.63 0.00 0.00 43.02 41.10 1ul3 s PHE 55 CO 0.00 0.07 -0.17 -0.51 -0.05 0.00 0.00 175.22 174.56 1ul3 s LEU 56 N -1.04 2.10 0.24 -1.99 1.43 -0.47 -4.95 118.68 114.00 1ul3 s LEU 56 Ca 0.10 -0.40 -0.30 0.00 -1.03 0.00 0.00 54.13 52.50 1ul3 s LEU 56 Cb -0.09 -0.82 -0.09 0.00 0.03 0.00 0.00 46.19 45.21 1ul3 s LEU 56 CO 0.01 0.15 1.26 -1.10 0.23 0.00 0.00 176.35 176.90 1ul3 s GLN 57 N -0.79 4.44 0.23 1.70 -1.52 -1.26 -0.62 119.66 121.83 1ul3 s GLN 57 Ca 0.05 2.03 -0.04 0.00 -1.95 0.00 0.00 55.36 55.45 1ul3 s GLN 57 Cb -0.07 -3.17 -0.03 0.00 -0.22 0.00 0.00 33.01 29.52 1ul3 s GLN 57 CO 0.00 -0.14 0.26 0.15 -0.25 0.00 0.00 175.29 175.32 1ul3 s LYS 58 N -0.78 1.36 -0.03 2.91 1.02 0.13 -4.46 119.74 119.90 1ul3 s LYS 58 Ca 0.52 -1.53 0.07 0.00 0.02 0.00 0.00 55.97 55.05 1ul3 s LYS 58 Cb -0.36 0.34 -0.02 0.00 -0.52 0.00 0.00 37.83 37.27 1ul3 s LYS 58 CO 0.42 -0.50 -0.24 -0.51 -0.92 0.00 0.00 175.35 173.60 1ul3 s LEU 59 N -3.13 2.14 -0.22 3.17 1.43 0.01 -0.82 118.68 121.27 1ul3 s LEU 59 Ca 0.33 -0.44 -0.09 0.00 -1.03 0.00 0.00 54.13 52.90 1ul3 s LEU 59 Cb 0.04 -1.37 -0.04 0.00 0.03 0.00 0.00 46.19 44.85 1ul3 s LEU 59 CO 0.12 0.31 0.11 -0.75 0.23 0.00 0.00 176.35 176.38 1ul3 s LYS 60 N -0.57 4.02 -0.16 1.70 2.20 0.14 -0.95 119.74 126.12 1ul3 s LYS 60 Ca 0.08 -0.31 -0.01 0.00 -0.36 0.00 0.00 55.97 55.37 1ul3 s LYS 60 Cb -0.11 -3.39 -0.01 0.00 -1.51 0.00 0.00 37.83 32.81 1ul3 s LYS 60 CO -0.00 0.14 -0.10 0.42 -0.36 0.00 0.00 175.35 175.45 1ul3 s ILE 61 N 0.78 3.14 -0.12 5.43 1.01 0.97 -1.37 121.20 131.05 1ul3 s ILE 61 Ca 0.06 -0.61 0.02 0.00 0.00 0.00 0.00 60.65 60.12 1ul3 s ILE 61 Cb -0.13 -2.36 -0.00 0.00 0.01 0.00 0.00 42.46 39.98 1ul3 s ILE 61 CO 0.02 0.49 -0.20 -1.61 0.00 0.00 0.00 174.94 173.65 1ul3 s GLU 62 N 0.74 3.17 0.18 2.79 2.02 -0.23 -0.23 118.70 127.14 1ul3 s GLU 62 Ca -0.04 -0.81 -0.04 0.00 0.02 0.00 0.00 54.97 54.10 1ul3 s GLU 62 Cb -0.15 -2.44 -0.03 0.00 0.10 0.00 0.00 34.13 31.61 1ul3 s GLU 62 CO 0.02 0.16 0.18 0.96 0.02 0.00 0.00 175.26 176.60 1ul3 s ILE 63 N 0.42 0.04 -0.03 -1.63 -4.36 -0.51 -1.83 121.20 113.29 1ul3 s ILE 63 Ca -0.14 -1.82 0.04 0.00 -0.26 0.00 0.00 60.65 58.47 1ul3 s ILE 63 Cb -0.17 -2.26 -0.00 0.00 1.25 0.00 0.00 42.46 41.28 1ul3 s ILE 63 CO 0.06 -0.16 -0.16 -0.69 0.24 0.00 0.00 174.94 174.24 1ul3 s VAL 64 N -4.09 1.31 0.01 8.37 1.01 -1.26 -0.79 120.40 124.96 1ul3 s VAL 64 Ca 0.30 -0.66 0.02 0.00 0.00 0.00 0.00 61.98 61.64 1ul3 s VAL 64 Cb 0.06 -1.12 -0.01 0.00 0.00 0.00 0.00 36.38 35.30 1ul3 s VAL 64 CO 0.07 0.38 -0.07 -0.69 0.00 0.00 0.00 175.10 174.79 1ul3 s VAL 65 N -0.03 0.54 0.51 2.92 1.01 -0.41 -4.97 120.40 119.97 1ul3 s VAL 65 Ca -0.01 -0.47 -0.22 0.00 0.00 0.00 0.00 61.98 61.28 1ul3 s VAL 65 Cb -0.10 -0.49 -0.06 0.00 0.00 0.00 0.00 36.38 35.73 1ul3 s VAL 65 CO 0.01 0.03 1.21 -1.81 0.00 0.00 0.00 175.10 174.54 1ul3 s ASP 66 N -0.49 5.74 0.16 3.32 1.01 -1.26 -0.77 116.67 124.38 1ul3 s ASP 66 Ca -0.00 2.41 -0.19 0.00 0.71 0.00 0.00 52.55 55.48 1ul3 s ASP 66 Cb -0.04 -2.61 0.09 0.00 1.01 0.00 0.00 42.92 41.37 1ul3 s ASP 66 CO -0.00 -1.22 1.23 1.21 0.21 0.00 0.00 175.17 176.61 1ul3 n GLU 67 N -0.89 -0.26 0.00 8.23 4.07 -1.26 -1.21 120.64 129.32 1ul3 n GLU 67 Ca 0.10 1.22 0.07 0.00 -0.06 0.00 0.00 57.16 58.48 1ul3 n GLU 67 Cb 0.48 -1.80 0.33 0.00 -0.06 0.00 0.00 31.44 30.39 1ul3 n GLU 67 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1ul3 n GLY 68 N -1.30 -0.80 0.25 8.31 0.00 -1.26 -2.93 105.19 107.46 1ul3 n GLY 68 Ca 0.05 -0.06 0.03 0.00 0.00 0.00 0.00 46.02 46.05 1ul3 n GLY 68 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1ul3 n GLN 69 N -1.34 -0.08 0.21 1.61 3.00 -0.35 -4.78 117.38 115.64 1ul3 n GLN 69 Ca 0.06 -0.89 -0.15 0.00 -0.01 0.00 0.00 57.00 56.01 1ul3 n GLN 69 Cb 0.12 -1.12 -0.07 0.00 0.00 0.00 0.00 30.24 29.17 1ul3 n GLN 69 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.06 177.34 1ul3 h VAL 70 N 1.22 0.49 -0.73 5.09 2.07 -1.41 -0.84 116.25 122.15 1ul3 h VAL 70 Ca 0.00 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.56 1ul3 h VAL 70 Cb 0.27 0.49 -0.05 0.00 -1.52 0.00 0.00 31.29 30.48 1ul3 h VAL 70 CO 0.00 0.00 0.45 0.44 0.02 0.00 0.00 177.57 178.48 1ul3 h ASP 71 N -0.57 0.72 0.03 0.57 3.32 -1.86 -0.19 116.42 118.44 1ul3 h ASP 71 Ca -0.03 0.01 -0.00 0.00 0.02 0.00 0.00 57.03 57.03 1ul3 h ASP 71 Cb 0.49 -0.14 0.00 0.00 0.22 0.00 0.00 39.33 39.90 1ul3 h ASP 71 CO 0.00 0.48 -0.01 -0.03 -1.72 0.00 0.00 179.24 177.96 1ul3 h MET 72 N 0.86 -0.04 -0.66 3.56 4.05 -1.85 -1.06 114.93 119.79 1ul3 h MET 72 Ca 0.31 0.00 -0.01 0.00 -0.28 0.00 0.00 59.70 59.72 1ul3 h MET 72 Cb 0.08 0.01 -0.03 0.00 -0.80 0.00 0.00 31.60 30.86 1ul3 h MET 72 CO -0.14 0.14 0.38 0.28 0.23 0.00 0.00 176.91 177.81 1ul3 h VAL 73 N -0.21 1.20 -0.44 -5.77 2.07 -0.91 -1.89 116.25 110.29 1ul3 h VAL 73 Ca -0.00 -0.46 -0.07 0.00 0.82 0.00 0.00 66.70 66.98 1ul3 h VAL 73 Cb 0.20 0.31 -0.02 0.00 -1.52 0.00 0.00 31.29 30.26 1ul3 h VAL 73 CO 0.01 0.21 -0.03 0.58 0.02 0.00 0.00 177.57 178.36 1ul3 h VAL 74 N 0.90 1.24 -0.67 2.57 2.07 -0.95 -0.38 116.25 121.02 1ul3 h VAL 74 Ca 0.23 -1.01 -0.05 0.00 0.82 0.00 0.00 66.70 66.69 1ul3 h VAL 74 Cb 0.00 0.93 -0.03 0.00 -1.52 0.00 0.00 31.29 30.68 1ul3 h VAL 74 CO -0.04 0.35 0.21 0.44 0.02 0.00 0.00 177.57 178.55 1ul3 h ASP 75 N 0.69 0.98 -0.50 0.57 3.32 -0.74 -0.31 116.42 120.42 1ul3 h ASP 75 Ca 0.13 -0.21 -0.12 0.00 0.02 0.00 0.00 57.03 56.86 1ul3 h ASP 75 Cb 0.47 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 39.75 1ul3 h ASP 75 CO 0.02 0.92 -0.16 0.11 -1.72 0.00 0.00 179.24 178.42 1ul3 h LYS 76 N 0.98 0.99 -0.60 3.56 1.79 -0.84 -2.06 116.57 120.38 1ul3 h LYS 76 Ca 0.22 -0.40 -0.04 0.00 -2.18 0.00 0.00 60.65 58.25 1ul3 h LYS 76 Cb 0.29 -0.05 -0.03 0.00 -1.58 0.00 0.00 32.23 30.87 1ul3 h LYS 76 CO -0.01 1.07 0.21 1.25 -1.08 0.00 0.00 179.45 180.89 1ul3 h LEU 77 N 0.85 0.86 -0.15 2.94 6.46 -0.78 -1.84 115.31 123.64 1ul3 h LEU 77 Ca 0.12 -0.19 -0.01 0.00 -0.12 0.00 0.00 57.88 57.68 1ul3 h LEU 77 Cb 0.73 -0.22 -0.01 0.00 -0.73 0.00 0.00 40.66 40.43 1ul3 h LEU 77 CO 0.06 0.82 0.06 0.58 -0.62 0.00 0.00 178.44 179.34 1ul3 h VAL 78 N 0.85 1.15 -0.73 1.05 2.07 -0.94 -0.95 116.25 118.75 1ul3 h VAL 78 Ca 0.20 -0.44 0.02 0.00 0.82 0.00 0.00 66.70 67.29 1ul3 h VAL 78 Cb 0.25 1.16 -0.04 0.00 -1.52 0.00 0.00 31.29 31.15 1ul3 h VAL 78 CO -0.01 0.14 0.48 0.28 0.02 0.00 0.00 177.57 178.48 1ul3 h SER 79 N 0.10 0.81 0.14 0.57 0.02 -1.24 -0.83 113.55 113.11 1ul3 h SER 79 Ca 0.05 -0.02 -0.26 0.00 -0.84 0.00 0.00 61.79 60.73 1ul3 h SER 79 Cb 0.16 -0.20 0.02 0.00 0.14 0.00 0.00 62.40 62.52 1ul3 h SER 79 CO -0.00 0.58 -1.04 0.00 -1.14 0.00 0.00 176.83 175.22 1ul3 h ALA 80 N 1.56 0.19 0.00 3.77 0.00 -1.14 -3.33 119.26 120.31 1ul3 h ALA 80 Ca 0.28 -0.71 0.00 0.00 0.00 0.00 0.00 54.91 54.47 1ul3 h ALA 80 Cb -0.05 0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.77 1ul3 h ALA 80 CO -0.07 0.74 -0.42 0.00 0.00 0.00 0.00 179.25 179.50 1ul3 h ALA 81 N 0.50 0.78 -2.73 0.00 0.00 -0.96 -3.42 119.26 113.43 1ul3 h ALA 81 Ca -0.12 0.00 -0.51 0.00 0.00 0.00 0.00 54.91 54.28 1ul3 h ALA 81 Cb 1.69 0.00 0.06 0.00 0.00 0.00 0.00 17.79 19.54 1ul3 h ALA 81 CO 0.20 0.00 0.51 0.50 0.00 0.00 0.00 179.25 180.45 1ul3 s ARG 82 N -3.24 3.89 0.00 0.00 3.52 -0.34 -4.79 118.95 117.99 1ul3 s ARG 82 Ca 0.05 1.85 0.00 0.00 -0.13 0.00 0.00 55.73 57.49 1ul3 s ARG 82 Cb 0.08 -2.55 0.00 0.00 -1.56 0.00 0.00 34.95 30.92 1ul3 s ARG 82 CO 0.71 -0.46 0.00 0.25 -0.81 0.00 0.00 175.30 174.99 1ul3 n THR 83 N -0.20 0.00 0.00 4.11 -2.24 -1.26 -5.02 114.28 109.67 1ul3 n THR 83 Ca 0.06 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.84 1ul3 n THR 83 Cb 0.47 -0.06 0.00 0.00 -2.10 0.00 0.00 70.33 68.64 1ul3 n THR 83 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1ul3 n GLY 84 N 1.99 0.91 3.92 3.38 0.00 -1.26 -5.06 105.19 109.06 1ul3 n GLY 84 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 1ul3 n GLY 84 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1ul3 s GLU 85 N -0.94 3.50 0.22 1.61 0.41 -1.26 -5.05 118.70 117.19 1ul3 s GLU 85 Ca 0.00 -0.35 -0.32 0.00 -0.41 0.00 0.00 54.97 53.90 1ul3 s GLU 85 Cb 0.00 -2.96 -0.13 0.00 -1.78 0.00 0.00 34.13 29.26 1ul3 s GLU 85 CO 0.00 0.54 1.47 -0.89 -0.49 0.00 0.00 175.26 175.89 1ul3 n ILE 86 N 0.05 0.70 0.00 -1.63 5.41 -1.26 -3.24 119.36 119.39 1ul3 n ILE 86 Ca -0.04 -0.17 0.00 0.00 1.00 0.00 0.00 62.75 63.53 1ul3 n ILE 86 Cb 0.52 -1.54 0.00 0.00 -0.71 0.00 0.00 39.64 37.90 1ul3 n ILE 86 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1ul3 n GLY 87 N 2.51 1.33 0.12 7.39 0.00 -1.26 -5.00 105.19 110.28 1ul3 n GLY 87 Ca 0.13 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.27 1ul3 n GLY 87 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1ul3 n ASP 88 N 0.00 0.70 0.00 1.61 8.00 -1.20 -4.79 116.55 120.87 1ul3 n ASP 88 Ca 0.00 0.64 0.00 0.00 0.71 0.00 0.00 54.79 56.14 1ul3 n ASP 88 Cb 0.00 -0.80 0.00 0.00 -0.02 0.00 0.00 41.12 40.30 1ul3 n ASP 88 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1ul3 n GLY 89 N 0.30 -1.79 3.71 0.44 0.00 -1.26 -4.36 105.19 102.23 1ul3 n GLY 89 Ca 0.03 -1.95 -0.08 0.00 0.00 0.00 0.00 46.02 44.02 1ul3 n GLY 89 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1ul3 s LYS 90 N 0.00 1.62 -0.06 1.61 -2.85 -0.82 -4.99 119.74 114.25 1ul3 s LYS 90 Ca 0.00 -0.94 0.04 0.00 -1.00 0.00 0.00 55.97 54.07 1ul3 s LYS 90 Cb 0.00 0.57 0.00 0.00 -2.06 0.00 0.00 37.83 36.35 1ul3 s LYS 90 CO 0.00 -0.72 -0.17 0.42 0.10 0.00 0.00 175.35 174.98 1ul3 s ILE 91 N -3.90 1.46 -0.18 3.79 1.01 -1.26 0.24 121.20 122.36 1ul3 s ILE 91 Ca 0.11 -0.70 -0.06 0.00 0.00 0.00 0.00 60.65 60.00 1ul3 s ILE 91 Cb -0.04 -1.28 -0.03 0.00 0.01 0.00 0.00 42.46 41.12 1ul3 s ILE 91 CO 0.03 0.42 0.02 -0.36 0.00 0.00 0.00 174.94 175.05 1ul3 s PHE 92 N 0.30 3.12 -0.18 3.97 0.08 0.10 -4.95 117.98 120.43 1ul3 s PHE 92 Ca -0.10 -0.19 -0.01 0.00 0.12 0.00 0.00 56.93 56.75 1ul3 s PHE 92 Cb -0.14 -2.06 -0.00 0.00 -0.57 0.00 0.00 43.02 40.25 1ul3 s PHE 92 CO 0.04 -0.03 -0.12 0.42 -0.10 0.00 0.00 175.22 175.42 1ul3 s ILE 93 N 0.62 2.82 0.12 0.64 1.01 -1.26 -0.91 121.20 124.23 1ul3 s ILE 93 Ca 0.01 -0.70 -0.00 0.00 0.00 0.00 0.00 60.65 59.95 1ul3 s ILE 93 Cb -0.14 -2.22 -0.04 0.00 0.01 0.00 0.00 42.46 40.07 1ul3 s ILE 93 CO 0.02 0.49 0.03 -0.94 0.00 0.00 0.00 174.94 174.54 1ul3 s SER 94 N 1.04 0.52 0.40 3.58 1.04 -0.53 -4.97 113.70 114.78 1ul3 s SER 94 Ca -0.01 -1.15 -0.24 0.00 0.48 0.00 0.00 55.95 55.03 1ul3 s SER 94 Cb -0.15 0.24 -0.09 0.00 0.10 0.00 0.00 66.02 66.12 1ul3 s SER 94 CO -0.03 -0.67 1.01 -2.16 0.98 0.00 0.00 173.24 172.37 1ul3 s PRO 95 N -3.99 4.23 -0.03 4.02 0.04 -1.26 0.26 135.00 138.27 1ul3 s PRO 95 Ca 0.20 1.39 0.01 0.00 0.04 0.00 0.00 61.00 62.64 1ul3 s PRO 95 Cb 0.07 -2.49 0.01 0.00 0.04 0.00 0.00 34.50 32.14 1ul3 s PRO 95 CO -0.00 -0.06 -0.05 0.08 0.04 0.00 0.00 177.00 177.00 1ul3 s VAL 96 N -1.77 0.51 0.02 -0.36 1.01 -1.15 -4.65 120.40 114.01 1ul3 s VAL 96 Ca 0.58 -0.17 -0.12 0.00 0.00 0.00 0.00 61.98 62.27 1ul3 s VAL 96 Cb -0.18 -0.50 -0.33 0.00 0.00 0.00 0.00 36.38 35.36 1ul3 s VAL 96 CO 0.23 0.19 0.97 0.44 0.00 0.00 0.00 175.10 176.93 1ul3 h ASP 97 N 6.73 0.71 -5.03 3.32 3.32 -1.96 -3.39 116.42 120.14 1ul3 h ASP 97 Ca -0.35 -0.81 0.17 0.00 0.02 0.00 0.00 57.03 56.05 1ul3 h ASP 97 Cb 1.16 -0.23 -0.12 0.00 0.22 0.00 0.00 39.33 40.36 1ul3 h ASP 97 CO 0.49 1.64 0.54 -0.94 -1.72 0.00 0.00 179.24 179.25 1ul3 s SER 98 N -7.43 -0.24 -0.08 6.45 1.04 -1.26 -4.52 113.70 107.67 1ul3 s SER 98 Ca -0.09 -0.19 0.03 0.00 0.48 0.00 0.00 55.95 56.17 1ul3 s SER 98 Cb 0.05 0.40 0.01 0.00 0.10 0.00 0.00 66.02 66.58 1ul3 s SER 98 CO 0.92 -0.69 -0.15 -0.69 0.98 0.00 0.00 173.24 173.61 1ul3 s VAL 99 N -3.09 1.34 -0.17 5.02 1.01 -0.70 -4.97 120.40 118.85 1ul3 s VAL 99 Ca 0.09 -0.60 -0.00 0.00 0.00 0.00 0.00 61.98 61.47 1ul3 s VAL 99 Cb -0.01 -1.21 -0.00 0.00 0.00 0.00 0.00 36.38 35.16 1ul3 s VAL 99 CO -0.03 0.40 -0.14 -0.69 0.00 0.00 0.00 175.10 174.64 1ul3 s VAL 100 N 0.64 2.76 -0.34 2.92 1.01 -1.26 -0.23 120.40 125.91 1ul3 s VAL 100 Ca -0.15 -0.73 -0.26 0.00 0.00 0.00 0.00 61.98 60.84 1ul3 s VAL 100 Cb -0.16 -2.18 0.01 0.00 0.00 0.00 0.00 36.38 34.05 1ul3 s VAL 100 CO 0.04 0.50 0.94 -0.13 0.00 0.00 0.00 175.10 176.46 1ul3 s ARG 101 N 0.96 3.95 0.22 2.72 3.00 0.78 -4.96 118.95 125.63 1ul3 s ARG 101 Ca -0.02 0.75 -0.08 0.00 0.00 0.00 0.00 55.73 56.38 1ul3 s ARG 101 Cb -0.15 -3.76 0.26 0.00 0.00 0.00 0.00 34.95 31.30 1ul3 s ARG 101 CO -0.02 -0.86 1.85 0.82 0.00 0.00 0.00 175.30 177.09 1ul3 h ILE 102 N 5.73 1.06 -0.49 1.52 2.04 -1.94 0.37 117.51 125.80 1ul3 h ILE 102 Ca -0.22 -0.31 0.02 0.00 1.00 0.00 0.00 64.86 65.34 1ul3 h ILE 102 Cb 1.08 0.08 -0.03 0.00 -0.74 0.00 0.00 36.82 37.20 1ul3 h ILE 102 CO 0.97 0.17 0.29 -0.09 0.00 0.00 0.00 178.15 179.49 1ul3 h ARG 103 N 0.91 0.57 -0.00 2.37 2.43 -1.98 -3.23 114.38 115.44 1ul3 h ARG 103 Ca 0.33 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.46 1ul3 h ARG 103 Cb 0.10 -0.13 0.00 0.00 -0.42 0.00 0.00 29.97 29.52 1ul3 h ARG 103 CO -0.14 0.38 -0.51 0.25 -1.51 0.00 0.00 179.97 178.43 1ul3 n THR 104 N -4.81 0.00 -1.01 0.20 -2.24 -1.21 -4.98 114.28 100.24 1ul3 n THR 104 Ca 0.03 -0.25 -0.00 0.00 -2.27 0.00 0.00 64.05 61.56 1ul3 n THR 104 Cb 0.07 1.04 -0.00 0.00 -2.10 0.00 0.00 70.33 69.34 1ul3 n THR 104 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1ul3 n GLY 105 N 1.23 0.39 3.71 3.38 0.00 0.13 -4.97 105.19 109.06 1ul3 n GLY 105 Ca 0.03 -0.05 -0.42 0.00 0.00 0.00 0.00 46.02 45.58 1ul3 n GLY 105 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1ul3 s GLU 106 N -0.69 4.28 -0.20 1.61 -1.05 -1.17 -4.74 118.70 116.75 1ul3 s GLU 106 Ca 0.00 2.17 -0.05 0.00 -0.15 0.00 0.00 54.97 56.94 1ul3 s GLU 106 Cb 0.00 -3.26 -0.03 0.00 -0.44 0.00 0.00 34.13 30.40 1ul3 s GLU 106 CO 0.00 -0.51 0.00 0.21 0.95 0.00 0.00 175.26 175.91 1ul3 s LYS 107 N 1.30 3.64 -0.18 -4.83 2.20 -1.26 -0.15 119.74 120.45 1ul3 s LYS 107 Ca 0.67 -0.51 -0.05 0.00 -0.36 0.00 0.00 55.97 55.72 1ul3 s LYS 107 Cb -0.39 -3.07 -0.03 0.00 -1.51 0.00 0.00 37.83 32.83 1ul3 s LYS 107 CO 0.30 0.05 -0.00 -0.51 -0.36 0.00 0.00 175.35 174.83 1ul3 s ASP 108 N 0.91 4.94 0.25 1.43 1.01 0.68 -4.97 116.67 120.92 1ul3 s ASP 108 Ca 0.01 -0.13 0.02 0.00 0.71 0.00 0.00 52.55 53.16 1ul3 s ASP 108 Cb -0.14 -1.83 -0.05 0.00 1.01 0.00 0.00 42.92 41.90 1ul3 s ASP 108 CO 0.02 0.12 0.07 0.42 0.21 0.00 0.00 175.17 176.01 1ul3 s THR 109 N 0.66 0.65 0.00 -1.27 -4.23 -1.26 -1.71 115.64 108.48 1ul3 s THR 109 Ca -0.00 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.51 1ul3 s THR 109 Cb -0.14 -2.56 0.00 0.00 1.34 0.00 0.00 72.50 71.14 1ul3 s THR 109 CO 0.02 -0.09 0.00 1.21 -0.54 0.00 0.00 174.62 175.22