#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ijr n PRO 2 N 0.00 0.56 -2.02 0.00 -0.02 -1.26 -4.85 135.00 127.41 1ijr n PRO 2 Ca 0.00 -0.01 -0.42 0.00 -2.02 0.00 0.00 63.50 61.05 1ijr n PRO 2 Cb 0.00 -2.57 -0.03 0.00 -0.02 0.00 0.00 33.50 30.89 1ijr n PRO 2 CO 0.00 0.00 0.00 -1.83 1.98 0.00 0.00 175.50 175.65 1ijr s GLU 3 N 8.62 4.15 0.60 -0.52 1.03 -1.26 -4.91 118.70 126.40 1ijr s GLU 3 Ca 1.15 2.14 0.29 0.00 0.03 0.00 0.00 54.97 58.58 1ijr s GLU 3 Cb -0.67 -3.98 1.56 0.00 -0.80 0.00 0.00 34.13 30.24 1ijr s GLU 3 CO 0.36 -0.88 1.97 -1.00 -1.33 0.00 0.00 175.26 174.39 1ijr h PRO 4 N 9.60 0.00 -0.12 -4.83 0.13 -1.99 -1.04 132.00 133.76 1ijr h PRO 4 Ca -0.39 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.74 1ijr h PRO 4 Cb 1.17 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.30 1ijr h PRO 4 CO 0.96 0.00 0.00 -2.67 -0.23 0.00 0.00 178.00 176.06 1ijr n TRP 5 N -3.66 0.14 -3.64 1.56 4.27 -1.26 -4.61 117.44 110.23 1ijr n TRP 5 Ca 0.05 -0.07 -0.40 0.00 -3.89 0.00 0.00 57.50 53.19 1ijr n TRP 5 Cb 0.51 0.00 -0.11 0.00 -1.36 0.00 0.00 31.31 30.35 1ijr n TRP 5 CO 0.00 0.00 0.00 0.12 -2.29 0.00 0.00 177.69 175.52 1ijr s PHE 6 N -1.86 3.27 -0.77 -2.67 5.36 -0.40 -0.27 117.98 120.64 1ijr s PHE 6 Ca 0.34 -1.23 -0.06 0.00 -0.96 0.00 0.00 56.93 55.02 1ijr s PHE 6 Cb 0.19 -2.53 0.20 0.00 -0.34 0.00 0.00 43.02 40.54 1ijr s PHE 6 CO 0.29 -0.72 0.64 -0.06 -1.46 0.00 0.00 175.22 173.91 1ijr s PHE 7 N 1.48 3.65 0.00 10.12 0.40 -0.38 -4.95 117.98 128.31 1ijr s PHE 7 Ca 0.01 -2.59 0.00 0.00 -0.60 0.00 0.00 56.93 53.75 1ijr s PHE 7 Cb -0.20 -3.42 0.00 0.00 0.51 0.00 0.00 43.02 39.91 1ijr s PHE 7 CO 0.04 -0.87 0.41 1.63 0.70 0.00 0.00 175.22 177.14 1ijr n LYS 8 N 3.31 0.00 -2.91 0.44 5.02 -1.26 -4.04 118.16 118.72 1ijr n LYS 8 Ca 0.13 0.41 -0.43 0.00 -2.02 0.00 0.00 58.31 56.40 1ijr n LYS 8 Cb 0.40 -0.88 -0.04 0.00 -0.02 0.00 0.00 35.03 34.49 1ijr n LYS 8 CO 0.00 0.00 0.00 -0.80 -0.52 0.00 0.00 177.40 176.08 1ijr s ASN 9 N -2.81 6.25 -0.30 4.39 0.02 -1.26 -4.11 114.94 117.12 1ijr s ASN 9 Ca 0.00 -0.71 -0.11 0.00 -1.02 0.00 0.00 52.86 51.02 1ijr s ASN 9 Cb 0.00 -2.40 0.17 0.00 0.02 0.00 0.00 41.25 39.04 1ijr s ASN 9 CO 0.00 -1.25 0.90 -0.22 0.02 0.00 0.00 177.10 176.55 1ijr s LEU 10 N 3.73 -0.76 1.22 0.60 2.96 -1.26 -5.12 118.68 120.06 1ijr s LEU 10 Ca 0.24 0.73 -0.19 0.00 -0.22 0.00 0.00 54.13 54.69 1ijr s LEU 10 Cb -0.16 1.74 0.29 0.00 0.50 0.00 0.00 46.19 48.57 1ijr s LEU 10 CO 0.14 -0.14 1.08 -0.94 -1.32 0.00 0.00 176.35 175.17 1ijr s SER 11 N 2.73 0.73 0.21 3.68 1.04 -1.26 -4.68 113.70 116.14 1ijr s SER 11 Ca 0.02 0.72 -0.07 0.00 0.48 0.00 0.00 55.95 57.10 1ijr s SER 11 Cb -0.10 -1.02 0.14 0.00 0.10 0.00 0.00 66.02 65.14 1ijr s SER 11 CO -0.16 -4.25 1.70 -0.09 0.98 0.00 0.00 173.24 171.42 1ijr h ARG 12 N -2.67 1.06 -0.40 4.02 2.43 -2.00 -1.87 114.38 114.97 1ijr h ARG 12 Ca -0.46 -0.29 -0.06 0.00 -0.81 0.00 0.00 59.98 58.36 1ijr h ARG 12 Cb 1.30 -0.12 -0.01 0.00 -0.42 0.00 0.00 29.97 30.72 1ijr h ARG 12 CO 0.35 0.99 0.01 0.87 -1.51 0.00 0.00 179.97 180.68 1ijr h LYS 13 N 0.99 0.69 -0.58 0.20 6.56 -2.00 -2.50 116.57 119.94 1ijr h LYS 13 Ca 0.19 -0.21 0.02 0.00 -1.06 0.00 0.00 60.65 59.59 1ijr h LYS 13 Cb 0.45 -0.07 -0.03 0.00 -0.57 0.00 0.00 32.23 32.01 1ijr h LYS 13 CO 0.01 0.77 0.36 -0.44 -2.06 0.00 0.00 179.45 178.10 1ijr h ASP 14 N 0.52 0.60 -0.77 0.86 3.32 -1.86 -1.72 116.42 117.37 1ijr h ASP 14 Ca 0.11 -0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.15 1ijr h ASP 14 Cb 0.46 -0.13 -0.04 0.00 0.22 0.00 0.00 39.33 39.83 1ijr h ASP 14 CO 0.02 0.43 0.45 0.00 -1.72 0.00 0.00 179.24 178.42 1ijr h ALA 15 N 1.24 0.98 -0.42 3.45 0.00 -1.25 0.23 119.26 123.49 1ijr h ALA 15 Ca 0.22 -0.10 -0.05 0.00 0.00 0.00 0.00 54.91 54.98 1ijr h ALA 15 Cb -0.02 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.45 1ijr h ALA 15 CO -0.08 0.46 0.06 0.93 0.00 0.00 0.00 179.25 180.62 1ijr h GLU 16 N 1.06 0.70 -0.19 0.00 5.08 -1.04 -0.46 114.58 119.73 1ijr h GLU 16 Ca 0.28 -0.19 -0.04 0.00 -1.00 0.00 0.00 59.36 58.40 1ijr h GLU 16 Cb -0.02 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.15 1ijr h GLU 16 CO -0.05 0.75 -0.03 0.00 -1.00 0.00 0.00 179.01 178.68 1ijr h ARG 17 N 0.55 0.36 -0.58 2.33 3.08 -1.03 -0.19 114.38 118.90 1ijr h ARG 17 Ca 0.13 -0.13 0.01 0.00 0.07 0.00 0.00 59.98 60.06 1ijr h ARG 17 Cb 0.39 -0.02 -0.03 0.00 0.08 0.00 0.00 29.97 30.39 1ijr h ARG 17 CO 0.01 0.59 0.38 0.37 -1.07 0.00 0.00 179.97 180.25 1ijr h GLN 18 N 0.09 0.75 -0.07 0.04 5.75 -0.51 -1.19 115.11 119.96 1ijr h GLN 18 Ca 0.05 -0.05 -0.14 0.00 -0.15 0.00 0.00 58.65 58.37 1ijr h GLN 18 Cb 0.45 -0.17 -0.01 0.00 1.07 0.00 0.00 27.48 28.82 1ijr h GLN 18 CO 0.02 0.50 -0.57 -0.07 -2.65 0.00 0.00 178.83 176.06 1ijr h LEU 19 N 0.77 0.24 0.00 -2.39 3.38 -0.99 -3.06 115.31 113.27 1ijr h LEU 19 Ca 0.22 -0.13 0.00 0.00 0.09 0.00 0.00 57.88 58.05 1ijr h LEU 19 Cb -0.07 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 40.61 1ijr h LEU 19 CO -0.05 0.76 -0.18 0.18 0.09 0.00 0.00 178.44 179.24 1ijr n LEU 20 N -3.90 0.29 -4.69 1.67 4.77 -0.09 -4.73 117.00 110.31 1ijr n LEU 20 Ca -0.02 0.36 -0.32 0.00 -0.03 0.00 0.00 56.01 56.00 1ijr n LEU 20 Cb 0.59 -0.39 0.14 0.00 -2.33 0.00 0.00 43.42 41.43 1ijr n LEU 20 CO 0.44 0.00 0.72 0.00 -1.33 0.00 0.00 177.39 177.22 1ijr s ALA 21 N -3.03 1.73 0.54 -1.18 0.00 -0.48 -4.95 121.76 114.38 1ijr s ALA 21 Ca 0.12 0.68 -0.22 0.00 0.00 0.00 0.00 51.96 52.54 1ijr s ALA 21 Cb 0.17 -3.45 -0.05 0.00 0.00 0.00 0.00 23.12 19.79 1ijr s ALA 21 CO 0.60 -2.43 1.30 -2.14 0.00 0.00 0.00 175.76 173.09 1ijr s PRO 22 N -4.43 3.24 0.00 0.00 0.02 -1.26 -3.29 135.00 129.28 1ijr s PRO 22 Ca 0.69 2.10 0.00 0.00 0.02 0.00 0.00 61.00 63.81 1ijr s PRO 22 Cb -0.25 -2.25 0.00 0.00 0.02 0.00 0.00 34.50 32.02 1ijr s PRO 22 CO 0.54 -1.07 0.00 0.41 -0.33 0.00 0.00 177.00 176.55 1ijr n GLY 23 N 0.66 2.35 3.87 0.52 0.00 -1.26 -5.00 105.19 106.32 1ijr n GLY 23 Ca 0.10 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.85 1ijr n GLY 23 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1ijr s ASN 24 N -0.40 5.96 0.00 1.61 0.01 -1.21 -4.92 114.94 115.99 1ijr s ASN 24 Ca 0.00 0.05 0.00 0.00 -0.71 0.00 0.00 52.86 52.20 1ijr s ASN 24 Cb 0.00 -1.70 0.00 0.00 0.41 0.00 0.00 41.25 39.96 1ijr s ASN 24 CO 0.00 0.08 0.00 0.35 -1.51 0.00 0.00 177.10 176.02 1ijr n THR 25 N -0.28 0.00 -1.68 1.60 -2.24 -1.26 -4.97 114.28 105.45 1ijr n THR 25 Ca -0.07 0.00 -0.44 0.00 -2.27 0.00 0.00 64.05 61.27 1ijr n THR 25 Cb 0.54 0.00 -0.04 0.00 -2.10 0.00 0.00 70.33 68.73 1ijr n THR 25 CO 0.00 0.00 0.00 1.57 -0.57 0.00 0.00 175.07 176.07 1ijr n HIS 26 N 0.00 2.52 -0.10 4.78 -0.00 -1.26 -1.96 115.22 119.19 1ijr n HIS 26 Ca 0.00 -0.06 0.00 0.00 -0.00 0.00 0.00 57.72 57.66 1ijr n HIS 26 Cb 0.00 -2.69 0.00 0.00 -0.00 0.00 0.00 29.99 27.30 1ijr n HIS 26 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.34 176.75 1ijr n GLY 27 N 4.12 0.71 3.76 1.57 0.00 0.50 -4.81 105.19 111.05 1ijr n GLY 27 Ca 0.19 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.83 1ijr n GLY 27 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1ijr s SER 28 N -2.70 5.92 0.27 1.61 0.01 -0.83 -0.77 113.70 117.21 1ijr s SER 28 Ca 0.00 2.46 -0.13 0.00 1.31 0.00 0.00 55.95 59.59 1ijr s SER 28 Cb 0.00 -2.61 0.00 0.00 0.21 0.00 0.00 66.02 63.62 1ijr s SER 28 CO 0.00 -1.10 0.51 0.72 0.41 0.00 0.00 173.24 173.78 1ijr s PHE 29 N -1.46 0.38 0.03 2.43 -0.12 -1.19 -0.80 117.98 117.25 1ijr s PHE 29 Ca 0.65 -0.75 -0.27 0.00 -0.05 0.00 0.00 56.93 56.51 1ijr s PHE 29 Cb -0.33 0.24 0.07 0.00 -0.63 0.00 0.00 43.02 42.37 1ijr s PHE 29 CO 0.39 -1.06 0.63 -0.48 -0.05 0.00 0.00 175.22 174.65 1ijr s LEU 30 N -3.04 -0.52 -0.13 -1.99 0.05 -0.62 -0.90 118.68 111.53 1ijr s LEU 30 Ca 0.22 0.40 0.01 0.00 0.05 0.00 0.00 54.13 54.81 1ijr s LEU 30 Cb -0.01 2.48 -0.00 0.00 -2.05 0.00 0.00 46.19 46.61 1ijr s LEU 30 CO 0.10 -0.74 -0.18 -0.63 -0.55 0.00 0.00 176.35 174.35 1ijr s ILE 31 N -2.20 2.52 0.37 1.48 1.01 0.62 -1.38 121.20 123.61 1ijr s ILE 31 Ca -0.06 -0.84 0.03 0.00 0.00 0.00 0.00 60.65 59.78 1ijr s ILE 31 Cb -0.00 -2.03 -0.04 0.00 0.01 0.00 0.00 42.46 40.39 1ijr s ILE 31 CO 0.01 0.53 0.10 0.00 0.00 0.00 0.00 174.94 175.58 1ijr s ARG 32 N 0.60 1.79 0.43 2.79 1.70 -0.78 -1.24 118.95 124.24 1ijr s ARG 32 Ca -0.10 -2.05 -0.20 0.00 -0.47 0.00 0.00 55.73 52.91 1ijr s ARG 32 Cb -0.16 -0.66 -0.11 0.00 -0.57 0.00 0.00 34.95 33.45 1ijr s ARG 32 CO 0.03 -0.36 0.94 -1.21 -1.08 0.00 0.00 175.30 173.62 1ijr s GLU 33 N -3.81 4.19 0.47 3.89 2.02 -1.26 -0.44 118.70 123.76 1ijr s GLU 33 Ca 0.29 1.08 -0.20 0.00 0.02 0.00 0.00 54.97 56.16 1ijr s GLU 33 Cb 0.05 -2.19 -0.09 0.00 0.10 0.00 0.00 34.13 32.00 1ijr s GLU 33 CO 0.15 -0.05 1.00 0.45 0.02 0.00 0.00 175.26 176.82 1ijr s SER 34 N -2.28 6.61 -0.07 -0.19 0.15 -0.27 -4.61 113.70 113.04 1ijr s SER 34 Ca 0.61 1.79 0.12 0.00 0.70 0.00 0.00 55.95 59.17 1ijr s SER 34 Cb -0.09 -2.55 -0.23 0.00 -1.71 0.00 0.00 66.02 61.44 1ijr s SER 34 CO 0.15 -0.59 0.56 -0.62 1.20 0.00 0.00 173.24 173.94 1ijr n GLU 35 N -0.89 0.65 -0.05 5.44 1.02 -1.26 -4.33 120.64 121.23 1ijr n GLU 35 Ca 0.08 0.26 -0.14 0.00 -0.02 0.00 0.00 57.16 57.33 1ijr n GLU 35 Cb 0.53 -1.75 -0.08 0.00 -0.02 0.00 0.00 31.44 30.12 1ijr n GLU 35 CO 0.00 0.00 0.00 0.77 1.18 0.00 0.00 177.13 179.08 1ijr h SER 36 N 0.01 0.49 -3.18 1.62 0.02 -1.99 -3.43 113.55 107.09 1ijr h SER 36 Ca -0.33 -0.58 -0.63 0.00 -0.84 0.00 0.00 61.79 59.41 1ijr h SER 36 Cb 2.04 -0.14 -0.36 0.00 0.14 0.00 0.00 62.40 64.08 1ijr h SER 36 CO 0.07 0.98 -0.84 -0.89 -1.14 0.00 0.00 176.83 175.02 1ijr s THR 37 N -3.93 1.79 0.16 -2.27 2.01 -1.26 -5.11 115.64 107.03 1ijr s THR 37 Ca -0.14 -0.85 -0.30 0.00 0.31 0.00 0.00 61.69 60.71 1ijr s THR 37 Cb 0.05 -1.69 -0.08 0.00 0.01 0.00 0.00 72.50 70.79 1ijr s THR 37 CO 0.79 0.42 1.25 0.00 -0.69 0.00 0.00 174.62 176.39 1ijr s ALA 38 N 1.38 3.47 0.00 7.40 0.00 -1.26 -2.91 121.76 129.84 1ijr s ALA 38 Ca 0.03 0.99 0.00 0.00 0.00 0.00 0.00 51.96 52.99 1ijr s ALA 38 Cb -0.14 -3.45 0.00 0.00 0.00 0.00 0.00 23.12 19.53 1ijr s ALA 38 CO -0.11 -0.46 0.00 0.41 0.00 0.00 0.00 175.76 175.60 1ijr n GLY 39 N 2.60 0.88 3.93 0.00 0.00 -1.26 -5.06 105.19 106.27 1ijr n GLY 39 Ca 0.07 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.88 1ijr n GLY 39 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1ijr s SER 40 N -1.75 5.16 0.34 1.61 0.01 -1.15 -5.02 113.70 112.91 1ijr s SER 40 Ca 0.00 -0.72 0.05 0.00 1.31 0.00 0.00 55.95 56.59 1ijr s SER 40 Cb 0.00 -0.41 -0.07 0.00 0.21 0.00 0.00 66.02 65.75 1ijr s SER 40 CO 0.00 -0.79 0.03 -0.36 0.41 0.00 0.00 173.24 172.52 1ijr s PHE 41 N -2.49 2.10 0.04 2.43 0.40 -1.24 -1.12 117.98 118.09 1ijr s PHE 41 Ca 0.50 -0.85 0.03 0.00 -0.60 0.00 0.00 56.93 56.01 1ijr s PHE 41 Cb -0.05 -1.37 -0.02 0.00 0.51 0.00 0.00 43.02 42.09 1ijr s PHE 41 CO 0.30 0.16 -0.08 0.00 0.70 0.00 0.00 175.22 176.29 1ijr s LEU 43 N -1.38 3.38 -0.22 0.00 2.96 -0.07 -1.86 118.68 121.48 1ijr s LEU 43 Ca -0.07 -0.63 -0.06 0.00 -0.22 0.00 0.00 54.13 53.14 1ijr s LEU 43 Cb -0.09 -1.78 -0.03 0.00 0.50 0.00 0.00 46.19 44.79 1ijr s LEU 43 CO 0.01 -0.12 0.04 -0.44 -1.32 0.00 0.00 176.35 174.52 1ijr s SER 44 N 1.45 5.10 -0.01 3.68 0.01 -0.48 -0.98 113.70 122.47 1ijr s SER 44 Ca 0.03 -0.16 0.05 0.00 1.31 0.00 0.00 55.95 57.18 1ijr s SER 44 Cb -0.16 -1.89 -0.01 0.00 0.21 0.00 0.00 66.02 64.17 1ijr s SER 44 CO -0.01 0.04 -0.15 0.54 0.41 0.00 0.00 173.24 174.07 1ijr s VAL 45 N 1.17 1.18 -0.25 3.43 0.11 -0.52 -1.59 120.40 123.93 1ijr s VAL 45 Ca 0.04 -0.64 -0.22 0.00 -2.93 0.00 0.00 61.98 58.23 1ijr s VAL 45 Cb -0.14 -0.98 -0.01 0.00 -1.53 0.00 0.00 36.38 33.71 1ijr s VAL 45 CO 0.03 0.33 0.71 -0.60 -3.33 0.00 0.00 175.10 172.23 1ijr s ARG 46 N -0.36 4.15 0.12 1.54 3.52 0.02 -1.22 118.95 126.72 1ijr s ARG 46 Ca 0.06 0.70 0.09 0.00 -0.13 0.00 0.00 55.73 56.45 1ijr s ARG 46 Cb -0.06 -3.64 -0.04 0.00 -1.56 0.00 0.00 34.95 29.65 1ijr s ARG 46 CO -0.01 -0.44 -0.21 0.34 -0.81 0.00 0.00 175.30 174.18 1ijr s ASP 47 N 1.40 2.64 -0.37 -2.12 2.15 -0.59 -0.37 116.67 119.40 1ijr s ASP 47 Ca 0.30 -0.74 -0.21 0.00 0.43 0.00 0.00 52.55 52.33 1ijr s ASP 47 Cb -0.15 -0.15 0.01 0.00 -0.30 0.00 0.00 42.92 42.32 1ijr s ASP 47 CO 0.08 0.04 0.67 0.12 -0.17 0.00 0.00 175.17 175.92 1ijr s PHE 48 N -1.38 3.12 0.39 -5.34 5.36 -1.26 -2.17 117.98 116.70 1ijr s PHE 48 Ca 0.09 0.33 0.04 0.00 -0.96 0.00 0.00 56.93 56.43 1ijr s PHE 48 Cb -0.09 -3.24 -0.01 0.00 -0.34 0.00 0.00 43.02 39.34 1ijr s PHE 48 CO 0.05 -0.70 0.57 0.34 -1.46 0.00 0.00 175.22 174.02 1ijr s ASP 49 N 1.84 5.90 -0.02 6.13 -1.08 0.10 -4.97 116.67 124.57 1ijr s ASP 49 Ca 0.26 0.04 -0.23 0.00 -0.52 0.00 0.00 52.55 52.10 1ijr s ASP 49 Cb -0.14 -1.37 -0.22 0.00 -1.46 0.00 0.00 42.92 39.73 1ijr s ASP 49 CO 0.16 -0.57 1.10 -0.61 0.52 0.00 0.00 175.17 175.78 1ijr h GLN 50 N 0.65 0.25 0.00 4.34 -0.00 -1.97 -3.20 115.11 115.18 1ijr h GLN 50 Ca -0.46 -0.23 0.00 0.00 -0.00 0.00 0.00 58.65 57.96 1ijr h GLN 50 Cb 1.26 0.06 0.00 0.00 0.00 0.00 0.00 27.48 28.79 1ijr h GLN 50 CO 0.55 0.91 0.00 -1.71 0.00 0.00 0.00 178.83 178.58 1ijr n ASN 51 N -4.47 0.00 0.30 -0.69 5.15 -1.26 -4.45 115.26 109.85 1ijr n ASN 51 Ca -0.09 0.00 0.18 0.00 -0.60 0.00 0.00 54.58 54.07 1ijr n ASN 51 Cb 0.51 0.00 0.96 0.00 -0.53 0.00 0.00 39.78 40.71 1ijr n ASN 51 CO 0.00 0.00 0.00 0.06 1.40 0.00 0.00 177.26 178.72 1ijr h GLN 52 N 0.00 0.00 0.00 1.20 -0.00 -2.04 -3.48 115.11 110.80 1ijr h GLN 52 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.65 1ijr h GLN 52 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.48 1ijr h GLN 52 CO 0.00 0.03 0.00 0.41 -0.00 0.00 0.00 178.83 179.27 1ijr n GLY 53 N -0.83 1.16 3.47 0.06 0.00 -1.21 -4.95 105.19 102.89 1ijr n GLY 53 Ca -0.02 -0.87 -0.49 0.00 0.00 0.00 0.00 46.02 44.63 1ijr n GLY 53 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1ijr n GLU 54 N 1.33 1.23 -4.13 1.61 -0.58 -1.26 -0.72 120.64 118.11 1ijr n GLU 54 Ca 0.00 0.33 -0.09 0.00 -0.42 0.00 0.00 57.16 56.98 1ijr n GLU 54 Cb 0.00 -2.59 -0.10 0.00 -0.57 0.00 0.00 31.44 28.18 1ijr n GLU 54 CO 0.00 0.00 0.00 0.14 -0.48 0.00 0.00 177.13 176.79 1ijr s VAL 55 N 7.46 0.49 -0.15 2.62 -7.23 -0.92 -4.94 120.40 117.73 1ijr s VAL 55 Ca 1.08 -1.84 -0.00 0.00 -1.81 0.00 0.00 61.98 59.41 1ijr s VAL 55 Cb -0.77 -1.55 -0.01 0.00 0.56 0.00 0.00 36.38 34.61 1ijr s VAL 55 CO 0.47 -0.90 -0.13 -0.69 -0.31 0.00 0.00 175.10 173.54 1ijr s VAL 56 N -3.62 2.93 -0.09 1.32 1.01 -1.26 -1.55 120.40 119.15 1ijr s VAL 56 Ca 0.09 -0.69 -0.01 0.00 0.00 0.00 0.00 61.98 61.37 1ijr s VAL 56 Cb 0.05 -2.25 -0.03 0.00 0.00 0.00 0.00 36.38 34.16 1ijr s VAL 56 CO -0.07 0.51 -0.02 -0.54 0.00 0.00 0.00 175.10 174.98 1ijr s LYS 57 N 0.70 2.98 -0.12 2.72 1.02 -0.35 -4.95 119.74 121.74 1ijr s LYS 57 Ca -0.06 -0.46 -0.00 0.00 0.02 0.00 0.00 55.97 55.47 1ijr s LYS 57 Cb -0.15 -2.74 -0.02 0.00 -0.52 0.00 0.00 37.83 34.40 1ijr s LYS 57 CO 0.02 0.64 -0.12 -1.01 -0.92 0.00 0.00 175.35 173.97 1ijr s HIS 58 N -0.73 2.83 -0.04 3.18 3.76 -1.26 -1.44 115.29 121.59 1ijr s HIS 58 Ca 0.11 -0.48 0.06 0.00 -0.15 0.00 0.00 55.06 54.60 1ijr s HIS 58 Cb -0.11 -1.82 -0.02 0.00 1.11 0.00 0.00 32.58 31.74 1ijr s HIS 58 CO 0.02 -0.10 -0.21 0.71 -0.85 0.00 0.00 174.74 174.31 1ijr s TYR 59 N 0.12 2.50 0.09 1.40 1.51 -0.15 -4.95 117.35 117.87 1ijr s TYR 59 Ca -0.05 -0.41 -0.25 0.00 -1.01 0.00 0.00 57.07 55.34 1ijr s TYR 59 Cb -0.15 -1.58 -0.06 0.00 -0.11 0.00 0.00 41.96 40.06 1ijr s TYR 59 CO 0.04 -0.01 0.78 0.15 -1.11 0.00 0.00 175.55 175.41 1ijr s LYS 60 N -0.52 4.53 -0.40 -0.62 1.02 -1.26 -0.90 119.74 121.60 1ijr s LYS 60 Ca 0.07 1.12 -0.10 0.00 0.02 0.00 0.00 55.97 57.08 1ijr s LYS 60 Cb -0.11 -3.33 0.06 0.00 -0.52 0.00 0.00 37.83 33.92 1ijr s LYS 60 CO 0.01 0.37 0.23 0.42 -0.92 0.00 0.00 175.35 175.46 1ijr s ILE 61 N -0.39 4.34 0.13 2.17 1.01 -0.37 -4.53 121.20 123.55 1ijr s ILE 61 Ca 0.38 -1.17 -0.19 0.00 0.00 0.00 0.00 60.65 59.67 1ijr s ILE 61 Cb -0.21 -3.55 -0.07 0.00 0.01 0.00 0.00 42.46 38.63 1ijr s ILE 61 CO 0.24 -0.38 0.62 -0.13 0.00 0.00 0.00 174.94 175.29 1ijr s ARG 62 N 1.48 4.19 0.23 2.79 0.52 -0.17 -3.66 118.95 124.33 1ijr s ARG 62 Ca 0.02 0.75 -0.17 0.00 -0.52 0.00 0.00 55.73 55.81 1ijr s ARG 62 Cb -0.21 -3.09 -0.08 0.00 0.52 0.00 0.00 34.95 32.09 1ijr s ARG 62 CO 0.04 0.54 0.69 -0.80 0.02 0.00 0.00 175.30 175.79 1ijr s ASN 63 N -1.38 6.93 0.14 0.23 0.01 -1.26 -1.88 114.94 117.73 1ijr s ASN 63 Ca 0.35 1.30 -0.02 0.00 -0.71 0.00 0.00 52.86 53.78 1ijr s ASN 63 Cb -0.18 -2.38 -0.05 0.00 0.41 0.00 0.00 41.25 39.06 1ijr s ASN 63 CO 0.20 -0.01 0.33 -0.22 -1.51 0.00 0.00 177.10 175.89 1ijr s LEU 64 N -2.24 4.28 0.47 0.60 2.96 -0.68 -4.96 118.68 119.11 1ijr s LEU 64 Ca 0.45 0.41 0.17 0.00 -0.22 0.00 0.00 54.13 54.94 1ijr s LEU 64 Cb -0.15 -3.14 1.16 0.00 0.50 0.00 0.00 46.19 44.56 1ijr s LEU 64 CO 0.20 0.05 2.01 -2.24 -1.32 0.00 0.00 176.35 175.05 1ijr h ASP 65 N 2.53 0.22 0.52 3.68 2.03 -1.98 -1.53 116.42 121.88 1ijr h ASP 65 Ca -0.47 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 55.84 1ijr h ASP 65 Cb 1.18 -0.04 0.00 0.00 -0.83 0.00 0.00 39.33 39.63 1ijr h ASP 65 CO 0.71 0.13 -0.26 -0.46 -1.03 0.00 0.00 179.24 178.34 1ijr n ASN 66 N -4.46 0.48 0.00 4.15 6.94 -1.26 -4.93 115.26 116.18 1ijr n ASN 66 Ca 0.08 -0.29 0.00 0.00 -0.02 0.00 0.00 54.58 54.35 1ijr n ASN 66 Cb 0.38 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.80 1ijr n ASN 66 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1ijr n GLY 67 N 1.42 1.13 0.99 4.83 0.00 -0.58 -5.13 105.19 107.85 1ijr n GLY 67 Ca 0.09 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.03 1ijr n GLY 67 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1ijr n GLY 68 N -0.17 -1.90 3.06 -0.02 0.00 -1.25 -4.74 105.19 100.17 1ijr n GLY 68 Ca 0.00 -1.57 -0.10 0.00 0.00 0.00 0.00 46.02 44.35 1ijr n GLY 68 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1ijr s PHE 69 N -1.66 0.16 -0.00 1.61 0.40 0.67 -1.68 117.98 117.48 1ijr s PHE 69 Ca 0.20 -0.37 -0.28 0.00 -0.60 0.00 0.00 56.93 55.87 1ijr s PHE 69 Cb -0.01 -0.13 0.09 0.00 0.51 0.00 0.00 43.02 43.48 1ijr s PHE 69 CO 0.15 -0.27 0.78 1.52 0.70 0.00 0.00 175.22 178.09 1ijr s TYR 70 N -1.73 -0.48 -0.18 0.36 -0.85 -0.79 -0.15 117.35 113.53 1ijr s TYR 70 Ca -0.13 0.56 -0.01 0.00 -0.52 0.00 0.00 57.07 56.98 1ijr s TYR 70 Cb -0.07 0.49 -0.11 0.00 0.38 0.00 0.00 41.96 42.66 1ijr s TYR 70 CO -0.01 -0.60 -0.17 -0.89 -1.52 0.00 0.00 175.55 172.36 1ijr n ILE 71 N 0.21 1.02 -4.86 -3.49 5.41 -1.26 -1.00 119.36 115.38 1ijr n ILE 71 Ca -0.14 -0.36 -0.32 0.00 1.00 0.00 0.00 62.75 62.93 1ijr n ILE 71 Cb 0.61 -1.25 -0.17 0.00 -0.71 0.00 0.00 39.64 38.12 1ijr n ILE 71 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 176.55 176.00 1ijr s SER 72 N -5.90 3.13 0.19 4.38 0.15 -1.26 -4.87 113.70 109.51 1ijr s SER 72 Ca -0.24 -0.58 0.09 0.00 0.70 0.00 0.00 55.95 55.91 1ijr s SER 72 Cb 0.07 -1.44 0.47 0.00 -1.71 0.00 0.00 66.02 63.42 1ijr s SER 72 CO 0.39 0.11 1.15 -0.81 1.20 0.00 0.00 173.24 175.28 1ijr n PRO 73 N 3.87 0.06 0.14 5.44 -0.04 -1.26 -2.01 135.00 141.20 1ijr n PRO 73 Ca -0.20 0.48 -0.01 0.00 -0.04 0.00 0.00 63.50 63.74 1ijr n PRO 73 Cb 0.52 -1.90 0.18 0.00 -0.04 0.00 0.00 33.50 32.27 1ijr n PRO 73 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1ijr h ARG 74 N 0.00 0.00 -4.09 0.54 3.08 -2.02 -3.42 114.38 108.48 1ijr h ARG 74 Ca 0.00 0.00 -0.51 0.00 0.07 0.00 0.00 59.98 59.54 1ijr h ARG 74 Cb 0.41 0.00 -0.37 0.00 0.08 0.00 0.00 29.97 30.08 1ijr h ARG 74 CO 0.00 0.60 -0.79 0.42 -1.07 0.00 0.00 179.97 179.13 1ijr s ILE 75 N -3.63 0.87 0.31 2.04 1.09 -0.85 -5.14 121.20 115.89 1ijr s ILE 75 Ca -0.01 -0.22 0.08 0.00 -1.10 0.00 0.00 60.65 59.40 1ijr s ILE 75 Cb 0.13 -0.95 -0.04 0.00 -1.06 0.00 0.00 42.46 40.54 1ijr s ILE 75 CO 0.76 0.31 0.12 0.42 -0.10 0.00 0.00 174.94 176.45 1ijr s THR 76 N 1.77 3.35 0.03 2.92 -4.23 -1.26 -4.50 115.64 113.72 1ijr s THR 76 Ca 0.05 -1.69 0.02 0.00 -1.18 0.00 0.00 61.69 58.88 1ijr s THR 76 Cb -0.13 -3.01 -0.02 0.00 1.34 0.00 0.00 72.50 70.68 1ijr s THR 76 CO -0.07 -0.25 -0.06 -0.36 -0.54 0.00 0.00 174.62 173.33 1ijr s PHE 77 N -2.35 0.54 -0.65 3.99 0.40 0.79 -4.96 117.98 115.73 1ijr s PHE 77 Ca 0.36 -0.44 0.24 0.00 -0.60 0.00 0.00 56.93 56.49 1ijr s PHE 77 Cb -0.04 -0.34 0.91 0.00 0.51 0.00 0.00 43.02 44.06 1ijr s PHE 77 CO 0.22 -0.09 1.74 -0.35 0.70 0.00 0.00 175.22 177.44 1ijr n PRO 78 N 1.72 0.20 -3.78 0.24 -0.04 -1.26 -0.24 135.00 131.84 1ijr n PRO 78 Ca -0.21 0.30 -0.04 0.00 -0.04 0.00 0.00 63.50 63.50 1ijr n PRO 78 Cb 0.55 -1.80 -0.01 0.00 -0.04 0.00 0.00 33.50 32.21 1ijr n PRO 78 CO 0.00 0.00 0.00 0.20 -0.04 0.00 0.00 175.50 175.66 1ijr s GLY 79 N -3.49 -0.15 0.32 0.55 0.00 -1.26 -4.71 107.32 98.59 1ijr s GLY 79 Ca 0.08 0.00 0.08 0.00 0.00 0.00 0.00 44.72 44.88 1ijr s GLY 79 CO 0.48 0.30 1.76 1.41 0.00 0.00 0.00 173.10 177.05 1ijr h LEU 80 N 2.00 0.20 -0.30 0.66 3.38 -1.97 -2.95 115.31 116.32 1ijr h LEU 80 Ca -0.25 -0.07 0.02 0.00 0.09 0.00 0.00 57.88 57.68 1ijr h LEU 80 Cb 1.23 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 41.90 1ijr h LEU 80 CO 0.27 0.54 0.14 0.45 0.09 0.00 0.00 178.44 179.93 1ijr h HIS 81 N 0.17 0.25 -0.20 1.13 3.86 -1.99 -0.87 115.15 117.50 1ijr h HIS 81 Ca 0.02 0.01 -0.10 0.00 -1.16 0.00 0.00 60.37 59.14 1ijr h HIS 81 Cb 0.71 -0.07 -0.01 0.00 1.06 0.00 0.00 27.41 29.10 1ijr h HIS 81 CO 0.01 0.13 -0.31 1.49 0.86 0.00 0.00 177.93 180.11 1ijr h GLU 82 N 0.29 0.40 -0.46 2.45 4.57 -1.96 -1.09 114.58 118.78 1ijr h GLU 82 Ca 0.13 -0.16 -0.07 0.00 -1.18 0.00 0.00 59.36 58.08 1ijr h GLU 82 Cb 0.06 -0.02 -0.02 0.00 -0.16 0.00 0.00 28.75 28.62 1ijr h GLU 82 CO -0.10 0.67 0.03 1.25 -1.18 0.00 0.00 179.01 179.68 1ijr h LEU 83 N 0.35 0.77 -0.42 1.64 6.46 -1.28 -1.55 115.31 121.27 1ijr h LEU 83 Ca 0.05 -0.29 -0.05 0.00 -0.12 0.00 0.00 57.88 57.47 1ijr h LEU 83 Cb 0.72 -0.21 -0.02 0.00 -0.73 0.00 0.00 40.66 40.43 1ijr h LEU 83 CO 0.06 0.87 0.08 0.58 -0.62 0.00 0.00 178.44 179.40 1ijr h VAL 84 N 0.65 1.24 -0.61 1.05 2.07 -0.85 -2.71 116.25 117.09 1ijr h VAL 84 Ca 0.13 -0.86 -0.07 0.00 0.82 0.00 0.00 66.70 66.73 1ijr h VAL 84 Cb 0.45 0.99 -0.03 0.00 -1.52 0.00 0.00 31.29 31.18 1ijr h VAL 84 CO 0.02 0.30 0.12 -0.09 0.02 0.00 0.00 177.57 177.94 1ijr h ARG 85 N 0.55 0.98 -0.25 1.57 2.43 -1.10 -2.10 114.38 116.46 1ijr h ARG 85 Ca 0.13 -0.23 -0.02 0.00 -0.81 0.00 0.00 59.98 59.05 1ijr h ARG 85 Cb 0.36 -0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 29.77 1ijr h ARG 85 CO 0.01 0.89 0.10 1.25 -1.51 0.00 0.00 179.97 180.70 1ijr h HIS 86 N 0.93 0.39 -0.00 2.20 2.76 -1.19 -2.21 115.15 118.02 1ijr h HIS 86 Ca 0.19 -0.03 0.00 0.00 -2.20 0.00 0.00 60.37 58.33 1ijr h HIS 86 Cb 0.37 -0.11 0.00 0.00 1.55 0.00 0.00 27.41 29.22 1ijr h HIS 86 CO 0.02 0.41 -0.00 0.66 -1.30 0.00 0.00 177.93 177.72 1ijr n TYR 87 N -4.78 0.00 0.01 5.26 4.02 -1.03 -2.18 117.16 118.47 1ijr n TYR 87 Ca -0.03 0.00 -0.12 0.00 -0.01 0.00 0.00 57.90 57.74 1ijr n TYR 87 Cb 0.13 -0.21 -0.14 0.00 -0.02 0.00 0.00 39.34 39.11 1ijr n TYR 87 CO 0.00 0.00 0.00 1.15 -1.01 0.00 0.00 176.86 177.00 1ijr h THR 88 N 0.01 1.00 0.03 -0.72 2.02 -1.04 0.99 112.91 115.20 1ijr h THR 88 Ca 0.00 -2.77 -0.26 0.00 0.77 0.00 0.00 66.41 64.16 1ijr h THR 88 Cb 0.21 2.57 0.02 0.00 -1.74 0.00 0.00 68.15 69.21 1ijr h THR 88 CO 0.00 0.70 -1.06 -1.13 0.37 0.00 0.00 175.52 174.40 1ijr h ASN 89 N 0.03 0.75 -3.80 4.18 -0.00 -1.14 -3.42 115.58 112.18 1ijr h ASN 89 Ca -0.26 -0.62 -0.07 0.00 -0.00 0.00 0.00 56.30 55.34 1ijr h ASN 89 Cb 1.99 -0.23 -0.23 0.00 -0.00 0.00 0.00 38.32 39.85 1ijr h ASN 89 CO 0.11 1.43 -0.06 0.00 -0.00 0.00 0.00 177.43 178.90 1ijr s ALA 90 N -3.20 -1.41 0.22 1.57 0.00 -0.93 -5.04 121.76 112.97 1ijr s ALA 90 Ca -0.08 1.67 -0.07 0.00 0.00 0.00 0.00 51.96 53.48 1ijr s ALA 90 Cb 0.07 -0.97 0.35 0.00 0.00 0.00 0.00 23.12 22.57 1ijr s ALA 90 CO 0.90 -0.28 1.76 0.66 0.00 0.00 0.00 175.76 178.80 1ijr h SER 91 N 5.55 0.34 -6.76 0.00 4.64 -1.84 -3.37 113.55 112.12 1ijr h SER 91 Ca -0.29 0.08 -0.55 0.00 -0.47 0.00 0.00 61.79 60.56 1ijr h SER 91 Cb 1.18 0.03 -0.09 0.00 -0.31 0.00 0.00 62.40 63.21 1ijr h SER 91 CO 0.16 0.18 -0.94 -0.67 -0.87 0.00 0.00 176.83 174.69 1ijr n ASP 92 N -4.94 -1.02 0.00 4.97 2.03 -1.26 -1.00 116.55 115.33 1ijr n ASP 92 Ca 0.11 -1.16 0.00 0.00 0.52 0.00 0.00 54.79 54.26 1ijr n ASP 92 Cb 0.31 -2.33 0.00 0.00 -0.72 0.00 0.00 41.12 38.38 1ijr n ASP 92 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1ijr n GLY 93 N -2.19 2.39 3.73 0.27 0.00 -1.26 -5.07 105.19 103.05 1ijr n GLY 93 Ca -0.26 -0.05 -0.33 0.00 0.00 0.00 0.00 46.02 45.38 1ijr n GLY 93 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1ijr s LEU 94 N 0.00 3.19 0.38 0.99 1.02 -0.17 -4.90 118.68 119.19 1ijr s LEU 94 Ca 0.00 2.19 0.10 0.00 0.02 0.00 0.00 54.13 56.44 1ijr s LEU 94 Cb 0.00 -4.57 0.86 0.00 0.02 0.00 0.00 46.19 42.50 1ijr s LEU 94 CO 0.00 -2.31 1.92 0.00 0.02 0.00 0.00 176.35 175.98 1ijr s THR 96 N -5.59 0.01 0.15 0.00 -1.32 -1.26 -5.05 115.64 102.57 1ijr s THR 96 Ca -0.09 -0.43 -0.31 0.00 -1.21 0.00 0.00 61.69 59.65 1ijr s THR 96 Cb 0.21 -1.34 -0.08 0.00 -1.51 0.00 0.00 72.50 69.77 1ijr s THR 96 CO 0.78 -0.06 1.33 -0.60 -2.21 0.00 0.00 174.62 173.86 1ijr s ARG 97 N -3.82 4.37 0.24 7.08 3.52 -1.26 -4.71 118.95 124.37 1ijr s ARG 97 Ca 0.05 2.03 -0.30 0.00 -0.13 0.00 0.00 55.73 57.38 1ijr s ARG 97 Cb -0.02 -3.23 -0.10 0.00 -1.56 0.00 0.00 34.95 30.04 1ijr s ARG 97 CO -0.07 -0.33 1.42 -0.51 -0.81 0.00 0.00 175.30 175.00 1ijr s LEU 98 N 0.55 4.39 0.00 -0.88 1.43 0.34 -4.60 118.68 119.91 1ijr s LEU 98 Ca 0.60 2.62 0.00 0.00 -1.03 0.00 0.00 54.13 56.32 1ijr s LEU 98 Cb -0.36 -3.62 0.00 0.00 0.03 0.00 0.00 46.19 42.24 1ijr s LEU 98 CO 0.34 -0.67 0.00 -0.24 0.23 0.00 0.00 176.35 176.01 1ijr n SER 99 N 2.42 0.00 -4.79 2.29 2.88 0.05 -4.33 113.62 112.14 1ijr n SER 99 Ca 0.07 0.00 -0.37 0.00 -1.33 0.00 0.00 58.87 57.24 1ijr n SER 99 Cb 0.41 0.00 -0.07 0.00 -0.75 0.00 0.00 64.21 63.80 1ijr n SER 99 CO 0.00 0.00 0.00 -0.60 -1.23 0.00 0.00 175.04 173.21 1ijr s ARG 100 N 1.54 3.96 0.76 -1.46 3.52 -1.26 -4.96 118.95 121.06 1ijr s ARG 100 Ca 0.00 0.08 -0.15 0.00 -0.13 0.00 0.00 55.73 55.53 1ijr s ARG 100 Cb 0.00 -3.32 0.01 0.00 -1.56 0.00 0.00 34.95 30.08 1ijr s ARG 100 CO 0.00 0.49 0.80 -2.30 -0.81 0.00 0.00 175.30 173.47 1ijr n PRO 101 N 2.76 0.29 -1.72 5.12 -0.02 -1.26 -3.14 135.00 137.02 1ijr n PRO 101 Ca -0.15 0.15 -0.43 0.00 -2.02 0.00 0.00 63.50 61.06 1ijr n PRO 101 Cb 0.53 -2.08 -0.02 0.00 -0.02 0.00 0.00 33.50 31.90 1ijr n PRO 101 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1ijr s GLN 103 N 0.25 3.06 0.00 0.00 -1.52 -1.26 -4.91 119.66 115.28 1ijr s GLN 103 Ca 0.70 -0.37 0.25 0.00 -1.95 0.00 0.00 55.36 53.99 1ijr s GLN 103 Cb -0.54 -2.86 0.41 0.00 -0.22 0.00 0.00 33.01 29.80 1ijr s GLN 103 CO 0.42 0.71 1.38 0.25 -0.25 0.00 0.00 175.29 177.80