#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ka8 s ALA 2 N 0.00 3.50 -0.48 -1.67 0.00 -1.26 -4.97 121.76 116.88 1ka8 s ALA 2 Ca 0.00 -0.90 0.08 0.00 0.00 0.00 0.00 51.96 51.15 1ka8 s ALA 2 Cb 0.00 -3.01 0.35 0.00 0.00 0.00 0.00 23.12 20.46 1ka8 s ALA 2 CO 0.00 -1.13 0.87 -3.47 0.00 0.00 0.00 175.76 172.03 1ka8 n ASP 3 N 5.74 2.97 -0.34 0.00 2.03 -1.26 -4.96 116.55 120.73 1ka8 n ASP 3 Ca -0.04 -3.39 -0.02 0.00 0.52 0.00 0.00 54.79 51.86 1ka8 n ASP 3 Cb 0.49 -0.58 0.11 0.00 -0.72 0.00 0.00 41.12 40.42 1ka8 n ASP 3 CO 0.00 0.00 0.00 1.55 -1.92 0.00 0.00 177.20 176.83 1ka8 h PRO 4 N 2.97 1.15 -0.80 -0.67 0.13 -2.00 -2.39 132.00 130.38 1ka8 h PRO 4 Ca 0.12 -0.07 0.10 0.00 -0.87 0.00 0.00 66.00 65.28 1ka8 h PRO 4 Cb 0.73 -0.26 -0.06 0.00 0.13 0.00 0.00 31.00 31.55 1ka8 h PRO 4 CO 0.69 0.76 0.52 1.15 -0.23 0.00 0.00 178.00 180.89 1ka8 h THR 5 N 1.18 0.94 -0.53 1.56 2.02 -1.99 0.01 112.91 116.10 1ka8 h THR 5 Ca 0.35 -0.25 -0.09 0.00 0.77 0.00 0.00 66.41 67.19 1ka8 h THR 5 Cb -0.05 0.15 -0.02 0.00 -1.74 0.00 0.00 68.15 66.49 1ka8 h THR 5 CO -0.10 0.13 -0.02 0.15 0.37 0.00 0.00 175.52 176.05 1ka8 h PHE 6 N 0.73 1.05 -0.32 3.16 3.57 -1.87 -2.31 116.94 120.96 1ka8 h PHE 6 Ca 0.37 -0.19 0.02 0.00 3.53 0.00 0.00 57.97 61.70 1ka8 h PHE 6 Cb 0.45 -0.27 -0.03 0.00 2.79 0.00 0.00 35.95 38.90 1ka8 h PHE 6 CO -0.00 0.97 0.16 -0.44 -2.23 0.00 0.00 178.31 176.76 1ka8 h ASP 7 N 0.83 0.23 -0.52 0.41 3.32 -0.90 -1.99 116.42 117.80 1ka8 h ASP 7 Ca 0.15 0.02 0.08 0.00 0.02 0.00 0.00 57.03 57.30 1ka8 h ASP 7 Cb 0.56 -0.03 -0.07 0.00 0.22 0.00 0.00 39.33 40.02 1ka8 h ASP 7 CO 0.03 0.17 0.13 0.15 -1.72 0.00 0.00 179.24 178.01 1ka8 h PHE 8 N 0.33 0.22 0.00 4.55 3.57 -0.97 0.62 116.94 125.27 1ka8 h PHE 8 Ca 0.13 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.66 1ka8 h PHE 8 Cb 0.05 -0.02 0.00 0.00 2.79 0.00 0.00 35.95 38.77 1ka8 h PHE 8 CO -0.10 0.03 0.03 -0.89 -2.23 0.00 0.00 178.31 175.15 1ka8 n ILE 9 N -5.08 1.07 0.27 1.41 2.08 -0.79 -0.27 119.36 118.05 1ka8 n ILE 9 Ca 0.06 0.72 0.15 0.00 0.56 0.00 0.00 62.75 64.24 1ka8 n ILE 9 Cb 0.24 -1.72 0.48 0.00 -0.75 0.00 0.00 39.64 37.89 1ka8 n ILE 9 CO 0.00 0.00 0.00 1.23 0.56 0.00 0.00 176.55 178.34 1ka8 h GLY 10 N 0.00 0.00 -2.53 7.39 0.00 0.67 -2.91 103.07 105.69 1ka8 h GLY 10 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1ka8 h GLY 10 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 176.54 174.82 1ka8 n TYR 11 N -3.05 1.25 -4.44 5.60 4.02 0.62 -4.92 117.16 116.24 1ka8 n TYR 11 Ca 0.02 -0.45 -0.30 0.00 -0.01 0.00 0.00 57.90 57.16 1ka8 n TYR 11 Cb 0.39 -0.32 -0.11 0.00 -0.02 0.00 0.00 39.34 39.28 1ka8 n TYR 11 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 176.86 175.34 1ka8 s LEU 12 N -1.67 2.79 0.08 7.72 1.43 -1.10 -1.13 118.68 126.79 1ka8 s LEU 12 Ca 0.35 -0.43 0.06 0.00 -1.03 0.00 0.00 54.13 53.08 1ka8 s LEU 12 Cb 0.25 -1.63 -0.03 0.00 0.03 0.00 0.00 46.19 44.82 1ka8 s LEU 12 CO 0.12 0.22 -0.15 -1.61 0.23 0.00 0.00 176.35 175.15 1ka8 s GLU 13 N -1.81 0.87 0.21 1.70 2.02 0.43 -4.83 118.70 117.28 1ka8 s GLU 13 Ca 0.17 -0.99 -0.00 0.00 0.02 0.00 0.00 54.97 54.17 1ka8 s GLU 13 Cb -0.11 -0.93 -0.04 0.00 0.10 0.00 0.00 34.13 33.15 1ka8 s GLU 13 CO 0.09 0.21 0.39 0.95 0.02 0.00 0.00 175.26 176.92 1ka8 s THR 14 N -1.25 5.21 0.18 3.63 -4.23 -1.26 -0.15 115.64 117.76 1ka8 s THR 14 Ca -0.00 -0.40 0.08 0.00 -1.18 0.00 0.00 61.69 60.19 1ka8 s THR 14 Cb -0.10 -3.74 -0.04 0.00 1.34 0.00 0.00 72.50 69.96 1ka8 s THR 14 CO 0.03 -0.19 -0.03 -0.76 -0.54 0.00 0.00 174.62 173.13 1ka8 s LEU 15 N -3.37 3.20 0.08 4.79 1.43 0.16 -4.90 118.68 120.06 1ka8 s LEU 15 Ca 0.38 -0.46 0.05 0.00 -1.03 0.00 0.00 54.13 53.07 1ka8 s LEU 15 Cb -0.11 -1.86 0.27 0.00 0.03 0.00 0.00 46.19 44.52 1ka8 s LEU 15 CO 0.29 0.09 1.13 -2.65 0.23 0.00 0.00 176.35 175.45 1ka8 n PRO 16 N -0.07 0.03 -3.72 1.29 -0.02 -1.26 -4.63 135.00 126.61 1ka8 n PRO 16 Ca -0.10 0.52 -0.13 0.00 -2.02 0.00 0.00 63.50 61.76 1ka8 n PRO 16 Cb 0.55 -1.63 -0.08 0.00 -0.02 0.00 0.00 33.50 32.33 1ka8 n PRO 16 CO 0.00 0.00 0.00 1.14 1.98 0.00 0.00 175.50 178.62 1ka8 s GLN 17 N -3.09 0.77 -0.70 -0.52 0.00 -1.26 -5.06 119.66 109.79 1ka8 s GLN 17 Ca -0.01 -0.25 -0.27 0.00 -0.00 0.00 0.00 55.36 54.83 1ka8 s GLN 17 Cb 0.01 0.34 -0.24 0.00 0.00 0.00 0.00 33.01 33.12 1ka8 s GLN 17 CO 0.04 -0.23 1.88 -2.37 0.00 0.00 0.00 175.29 174.61 1ka8 n THR 18 N 0.97 0.66 -1.67 3.63 5.66 -1.26 -4.24 114.28 118.03 1ka8 n THR 18 Ca -0.20 -0.64 0.01 0.00 -3.05 0.00 0.00 64.05 60.17 1ka8 n THR 18 Cb 0.57 -2.09 0.01 0.00 -1.55 0.00 0.00 70.33 67.28 1ka8 n THR 18 CO 0.00 0.00 0.00 -0.24 -3.05 0.00 0.00 175.07 171.78 1ka8 n SER 19 N 13.34 0.30 -2.43 1.09 2.88 -0.96 -4.77 113.62 123.06 1ka8 n SER 19 Ca 0.45 -1.94 0.00 0.00 -1.33 0.00 0.00 58.87 56.05 1ka8 n SER 19 Cb 0.44 -0.18 0.00 0.00 -0.75 0.00 0.00 64.21 63.72 1ka8 n SER 19 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1ka8 n GLY 20 N -0.16 0.89 3.46 0.46 0.00 0.51 -4.94 105.19 105.40 1ka8 n GLY 20 Ca 0.02 -1.59 -0.31 0.00 0.00 0.00 0.00 46.02 44.14 1ka8 n GLY 20 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1ka8 n MET 21 N 0.00 -1.25 -4.05 1.61 2.81 0.63 -4.24 117.12 112.64 1ka8 n MET 21 Ca 0.00 -0.32 -0.36 0.00 -1.81 0.00 0.00 57.70 55.20 1ka8 n MET 21 Cb 0.00 -2.03 -0.07 0.00 -0.71 0.00 0.00 33.22 30.41 1ka8 n MET 21 CO 0.00 0.00 0.00 0.71 1.51 0.00 0.00 175.97 178.19 1ka8 s TYR 22 N -2.42 3.45 -1.35 2.03 2.02 0.52 -0.01 117.35 121.58 1ka8 s TYR 22 Ca 0.62 0.41 -0.16 0.00 -0.37 0.00 0.00 57.07 57.57 1ka8 s TYR 22 Cb -0.21 -1.89 0.03 0.00 -0.40 0.00 0.00 41.96 39.50 1ka8 s TYR 22 CO 0.64 0.64 2.01 -0.12 -1.57 0.00 0.00 175.55 177.16 1ka8 n MET 23 N 2.04 2.86 0.00 -0.62 0.00 -0.67 0.10 117.12 120.83 1ka8 n MET 23 Ca -0.20 -2.81 0.00 0.00 -0.00 0.00 0.00 57.70 54.69 1ka8 n MET 23 Cb 0.55 -3.37 0.00 0.00 0.00 0.00 0.00 33.22 30.40 1ka8 n MET 23 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 1ka8 n GLY 24 N 4.68 -1.56 3.61 -5.12 0.00 -1.26 -4.76 105.19 100.79 1ka8 n GLY 24 Ca 0.50 -0.50 -0.09 0.00 0.00 0.00 0.00 46.02 45.93 1ka8 n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1ka8 s ASN 25 N -2.49 -0.39 0.60 1.61 6.03 -1.26 -4.79 114.94 114.25 1ka8 s ASN 25 Ca 0.00 -0.24 0.34 0.00 -1.03 0.00 0.00 52.86 51.93 1ka8 s ASN 25 Cb 0.00 0.59 1.94 0.00 -3.03 0.00 0.00 41.25 40.75 1ka8 s ASN 25 CO 0.00 -1.02 2.26 0.00 -2.03 0.00 0.00 177.10 176.31 1ka8 h ALA 26 N 2.00 1.32 -0.23 3.54 0.00 -1.97 -3.02 119.26 120.89 1ka8 h ALA 26 Ca -0.26 -0.02 -0.09 0.00 0.00 0.00 0.00 54.91 54.54 1ka8 h ALA 26 Cb 1.27 -0.00 -0.00 0.00 0.00 0.00 0.00 17.79 19.05 1ka8 h ALA 26 CO 0.31 0.02 -0.21 0.66 0.00 0.00 0.00 179.25 180.03 1ka8 h SER 27 N 0.00 0.58 -1.37 0.00 4.64 -2.04 -3.43 113.55 111.94 1ka8 h SER 27 Ca -0.00 -0.47 -0.66 0.00 -0.47 0.00 0.00 61.79 60.20 1ka8 h SER 27 Cb 0.07 -0.16 -0.01 0.00 -0.31 0.00 0.00 62.40 61.98 1ka8 h SER 27 CO 0.00 0.93 1.36 -0.38 -0.87 0.00 0.00 176.83 177.87 1ka8 n ILE 28 N -4.40 0.27 0.00 0.95 5.41 -1.14 -4.93 119.36 115.51 1ka8 n ILE 28 Ca -0.05 -0.26 0.00 0.00 1.00 0.00 0.00 62.75 63.44 1ka8 n ILE 28 Cb 0.41 -1.80 0.00 0.00 -0.71 0.00 0.00 39.64 37.55 1ka8 n ILE 28 CO 0.00 0.00 0.00 2.30 0.00 0.00 0.00 176.55 178.85 1ka8 n ILE 29 N 6.90 0.00 -1.06 1.39 -0.00 -1.26 -4.49 119.36 120.84 1ka8 n ILE 29 Ca 0.36 0.00 -0.50 0.00 -0.00 0.00 0.00 62.75 62.61 1ka8 n ILE 29 Cb 0.27 -0.52 -0.10 0.00 -0.00 0.00 0.00 39.64 39.28 1ka8 n ILE 29 CO 0.00 0.00 0.00 -2.65 -0.00 0.00 0.00 176.55 173.90 1ka8 n PRO 30 N 0.00 0.00 -1.12 6.28 -0.02 -1.26 -4.68 135.00 134.20 1ka8 n PRO 30 Ca 0.00 0.00 -0.34 0.00 -2.02 0.00 0.00 63.50 61.14 1ka8 n PRO 30 Cb 0.00 -1.26 0.13 0.00 -0.02 0.00 0.00 33.50 32.35 1ka8 n PRO 30 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 1ka8 n ARG 31 N 6.32 0.20 -3.41 -0.52 5.12 -1.26 -4.99 116.66 118.12 1ka8 n ARG 31 Ca 0.46 0.14 -0.27 0.00 -1.93 0.00 0.00 57.85 56.26 1ka8 n ARG 31 Cb -0.03 -2.43 -0.11 0.00 -1.16 0.00 0.00 32.46 28.73 1ka8 n ARG 31 CO 0.00 0.00 0.00 1.21 -1.93 0.00 0.00 177.63 176.91 1ka8 s ASN 32 N -2.10 2.11 0.60 0.55 3.84 -1.26 -5.00 114.94 113.69 1ka8 s ASN 32 Ca 0.74 -2.49 0.31 0.00 0.21 0.00 0.00 52.86 51.63 1ka8 s ASN 32 Cb -0.29 -0.29 1.83 0.00 -0.55 0.00 0.00 41.25 41.94 1ka8 s ASN 32 CO 0.51 -0.24 2.21 1.88 -2.79 0.00 0.00 177.10 178.66 1ka8 h TYR 33 N 6.42 0.00 0.00 0.43 -1.99 -1.87 -1.24 116.97 118.72 1ka8 h TYR 33 Ca 0.14 0.00 -0.10 0.00 2.00 0.00 0.00 58.73 60.77 1ka8 h TYR 33 Cb 0.95 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 39.67 1ka8 h TYR 33 CO 0.35 0.00 -1.32 0.54 -0.00 0.00 0.00 178.16 177.73 1ka8 n ARG 34 N -3.73 0.62 -0.06 4.88 1.74 -1.26 -4.03 116.66 114.82 1ka8 n ARG 34 Ca -0.01 0.16 -0.22 0.00 -0.77 0.00 0.00 57.85 57.00 1ka8 n ARG 34 Cb 0.17 -1.79 -0.13 0.00 -1.02 0.00 0.00 32.46 29.69 1ka8 n ARG 34 CO 0.00 0.00 0.00 1.17 -1.52 0.00 0.00 177.63 177.28 1ka8 n LYS 35 N -2.77 0.66 -3.68 5.56 4.81 -0.95 -4.87 118.16 116.92 1ka8 n LYS 35 Ca -0.06 0.36 -0.37 0.00 -0.87 0.00 0.00 58.31 57.36 1ka8 n LYS 35 Cb 0.73 -1.68 -0.12 0.00 0.02 0.00 0.00 35.03 33.98 1ka8 n LYS 35 CO 0.00 0.00 0.00 0.71 1.17 0.00 0.00 177.40 179.28 1ka8 s TYR 36 N -2.48 3.15 0.20 5.64 4.12 -0.51 -0.36 117.35 127.11 1ka8 s TYR 36 Ca -0.28 -0.30 -0.11 0.00 0.02 0.00 0.00 57.07 56.41 1ka8 s TYR 36 Cb 0.07 -2.31 0.24 0.00 -1.52 0.00 0.00 41.96 38.45 1ka8 s TYR 36 CO 0.66 -0.33 1.75 1.25 0.02 0.00 0.00 175.55 178.91 1ka8 h LEU 37 N 8.31 0.22 -0.88 -1.29 6.46 0.38 0.56 115.31 129.06 1ka8 h LEU 37 Ca -0.36 0.07 0.01 0.00 -0.12 0.00 0.00 57.88 57.49 1ka8 h LEU 37 Cb 1.17 0.05 -0.05 0.00 -0.73 0.00 0.00 40.66 41.10 1ka8 h LEU 37 CO 0.58 0.14 0.58 0.22 -0.62 0.00 0.00 178.44 179.34 1ka8 h TYR 38 N 0.40 1.10 -0.56 1.25 3.20 -1.87 0.84 116.97 121.33 1ka8 h TYR 38 Ca 0.28 0.03 -0.05 0.00 3.14 0.00 0.00 58.73 62.13 1ka8 h TYR 38 Cb 0.33 -0.37 -0.02 0.00 1.54 0.00 0.00 36.73 38.20 1ka8 h TYR 38 CO -0.16 0.68 0.15 0.45 -1.64 0.00 0.00 178.16 177.63 1ka8 h HIS 39 N 1.18 0.94 -0.62 -3.82 3.86 -1.47 -0.63 115.15 114.58 1ka8 h HIS 39 Ca 0.33 -0.11 0.06 0.00 -1.16 0.00 0.00 60.37 59.49 1ka8 h HIS 39 Cb -0.10 -0.27 -0.05 0.00 1.06 0.00 0.00 27.41 28.05 1ka8 h HIS 39 CO -0.01 0.80 0.33 0.00 0.86 0.00 0.00 177.93 179.91 1ka8 h ALA 40 N 1.03 0.81 -0.00 2.45 0.00 -0.17 -0.83 119.26 122.55 1ka8 h ALA 40 Ca 0.18 0.02 0.03 0.00 0.00 0.00 0.00 54.91 55.14 1ka8 h ALA 40 Cb 0.33 -0.10 -0.05 0.00 0.00 0.00 0.00 17.79 17.97 1ka8 h ALA 40 CO 0.00 -0.01 -0.32 -0.92 0.00 0.00 0.00 179.25 178.00 1ka8 h TYR 41 N 0.61 -0.87 -0.35 0.00 3.20 0.01 -0.88 116.97 118.69 1ka8 h TYR 41 Ca 0.28 0.03 0.06 0.00 3.14 0.00 0.00 58.73 62.24 1ka8 h TYR 41 Cb 0.18 0.39 -0.06 0.00 1.54 0.00 0.00 36.73 38.78 1ka8 h TYR 41 CO -0.09 -0.41 -0.02 -0.07 -1.64 0.00 0.00 178.16 175.93 1ka8 h LEU 42 N -0.47 -0.18 -0.61 2.82 3.38 -0.52 -1.58 115.31 118.16 1ka8 h LEU 42 Ca 0.06 0.09 0.12 0.00 0.09 0.00 0.00 57.88 58.24 1ka8 h LEU 42 Cb 0.56 0.16 -0.10 0.00 0.09 0.00 0.00 40.66 41.36 1ka8 h LEU 42 CO -0.27 -0.05 0.02 0.00 0.09 0.00 0.00 178.44 178.23 1ka8 h ALA 43 N 1.31 0.61 0.92 1.53 0.00 -0.58 0.35 119.26 123.41 1ka8 h ALA 43 Ca 0.17 0.18 -0.05 0.00 0.00 0.00 0.00 54.91 55.21 1ka8 h ALA 43 Cb 0.24 0.30 0.01 0.00 0.00 0.00 0.00 17.79 18.34 1ka8 h ALA 43 CO -0.30 -0.38 -0.44 -0.92 0.00 0.00 0.00 179.25 177.20 1ka8 h TYR 44 N 0.13 -1.15 -0.50 0.00 3.20 -0.44 0.92 116.97 119.12 1ka8 h TYR 44 Ca 0.32 -0.03 0.10 0.00 3.14 0.00 0.00 58.73 62.26 1ka8 h TYR 44 Cb 0.51 0.38 -0.10 0.00 1.54 0.00 0.00 36.73 39.06 1ka8 h TYR 44 CO -0.35 -0.72 -0.21 0.52 -1.64 0.00 0.00 178.16 175.77 1ka8 h MET 45 N -1.26 -0.09 -0.35 1.82 2.86 -1.00 0.19 114.93 117.10 1ka8 h MET 45 Ca -0.13 0.01 0.06 0.00 -2.06 0.00 0.00 59.70 57.58 1ka8 h MET 45 Cb 0.95 0.02 -0.05 0.00 0.06 0.00 0.00 31.60 32.58 1ka8 h MET 45 CO 0.21 -0.06 0.01 1.49 1.06 0.00 0.00 176.91 179.62 1ka8 h GLU 46 N -0.09 0.10 0.00 1.72 4.22 -0.89 0.50 114.58 120.14 1ka8 h GLU 46 Ca 0.24 -0.01 -0.01 0.00 0.08 0.00 0.00 59.36 59.66 1ka8 h GLU 46 Cb 0.46 -0.02 -0.00 0.00 0.50 0.00 0.00 28.75 29.69 1ka8 h GLU 46 CO -0.57 0.07 -0.05 0.00 -2.18 0.00 0.00 179.01 176.28 1ka8 h ALA 47 N 1.30 1.33 -0.63 2.92 0.00 0.11 -1.94 119.26 122.34 1ka8 h ALA 47 Ca 0.17 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.03 1ka8 h ALA 47 Cb 0.23 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1ka8 h ALA 47 CO -0.28 0.07 0.00 0.09 0.00 0.00 0.00 179.25 179.13 1ka8 n ASN 48 N -3.62 4.55 -0.96 0.00 3.02 0.47 -4.97 115.26 113.74 1ka8 n ASN 48 Ca -0.02 -2.40 -0.07 0.00 -0.03 0.00 0.00 54.58 52.06 1ka8 n ASN 48 Cb 0.16 -0.55 0.01 0.00 -0.61 0.00 0.00 39.78 38.79 1ka8 n ASN 48 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1ka8 n GLY 49 N 1.08 0.24 3.37 7.41 0.00 -0.62 -5.03 105.19 111.63 1ka8 n GLY 49 Ca 0.25 -0.55 -0.35 0.00 0.00 0.00 0.00 46.02 45.37 1ka8 n GLY 49 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1ka8 s TYR 50 N -2.58 2.98 -0.08 1.61 1.51 -0.52 -4.95 117.35 115.32 1ka8 s TYR 50 Ca 0.06 -0.72 0.15 0.00 -1.01 0.00 0.00 57.07 55.54 1ka8 s TYR 50 Cb -0.03 -2.09 -0.21 0.00 -0.11 0.00 0.00 41.96 39.52 1ka8 s TYR 50 CO 0.07 -0.41 0.61 0.54 -1.11 0.00 0.00 175.55 175.25 1ka8 n ARG 51 N 4.54 0.64 -3.08 -0.62 3.00 -1.26 -4.05 116.66 115.82 1ka8 n ARG 51 Ca -0.18 0.23 -0.43 0.00 -0.01 0.00 0.00 57.85 57.46 1ka8 n ARG 51 Cb 0.51 -1.75 -0.06 0.00 0.00 0.00 0.00 32.46 31.16 1ka8 n ARG 51 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17 1ka8 s ASN 52 N -5.90 6.30 0.13 0.55 4.22 -1.26 -5.05 114.94 113.94 1ka8 s ASN 52 Ca -0.05 -0.48 0.09 0.00 -2.14 0.00 0.00 52.86 50.28 1ka8 s ASN 52 Cb 0.08 -2.33 -0.04 0.00 1.28 0.00 0.00 41.25 40.24 1ka8 s ASN 52 CO 0.82 -0.87 -0.19 0.68 -2.04 0.00 0.00 177.10 175.50 1ka8 s VAL 53 N 2.92 2.73 0.51 3.54 -7.23 -1.26 -5.10 120.40 116.51 1ka8 s VAL 53 Ca 0.22 -1.60 -0.22 0.00 -1.81 0.00 0.00 61.98 58.56 1ka8 s VAL 53 Cb -0.15 -2.26 -0.06 0.00 0.56 0.00 0.00 36.38 34.47 1ka8 s VAL 53 CO 0.17 0.06 1.28 -0.76 -0.31 0.00 0.00 175.10 175.54 1ka8 s LEU 54 N -2.23 3.92 0.90 1.32 1.43 -1.26 -4.99 118.68 117.78 1ka8 s LEU 54 Ca 0.18 2.57 -0.12 0.00 -1.03 0.00 0.00 54.13 55.73 1ka8 s LEU 54 Cb -0.10 -4.25 0.13 0.00 0.03 0.00 0.00 46.19 41.99 1ka8 s LEU 54 CO 0.10 -1.29 1.10 -0.94 0.23 0.00 0.00 176.35 175.55 1ka8 s SER 55 N -1.12 3.53 0.17 2.29 1.04 -1.26 -4.65 113.70 113.69 1ka8 s SER 55 Ca 0.68 1.31 -0.15 0.00 0.48 0.00 0.00 55.95 58.27 1ka8 s SER 55 Cb -0.35 -1.98 0.09 0.00 0.10 0.00 0.00 66.02 63.87 1ka8 s SER 55 CO 0.42 -2.58 1.77 0.25 0.98 0.00 0.00 173.24 174.08 1ka8 h LEU 56 N -1.51 0.26 0.04 2.42 5.85 -1.98 0.52 115.31 120.91 1ka8 h LEU 56 Ca -0.50 0.03 0.02 0.00 0.84 0.00 0.00 57.88 58.27 1ka8 h LEU 56 Cb 1.30 -0.01 -0.04 0.00 0.37 0.00 0.00 40.66 42.28 1ka8 h LEU 56 CO 0.57 0.19 -0.22 0.50 -0.34 0.00 0.00 178.44 179.14 1ka8 h LYS 57 N 0.39 -0.35 -0.16 1.25 1.63 -1.99 0.54 116.57 117.88 1ka8 h LYS 57 Ca 0.19 0.02 -0.01 0.00 -0.85 0.00 0.00 60.65 60.00 1ka8 h LYS 57 Cb 0.12 0.08 -0.01 0.00 -0.60 0.00 0.00 32.23 31.83 1ka8 h LYS 57 CO -0.15 -0.24 0.06 1.98 -3.45 0.00 0.00 179.45 177.66 1ka8 h MET 58 N -0.37 0.23 -0.41 1.90 4.05 -1.83 -2.26 114.93 116.25 1ka8 h MET 58 Ca 0.05 -0.04 0.05 0.00 -0.28 0.00 0.00 59.70 59.48 1ka8 h MET 58 Cb 0.43 -0.04 -0.05 0.00 -0.80 0.00 0.00 31.60 31.14 1ka8 h MET 58 CO -0.17 0.31 0.14 0.35 0.23 0.00 0.00 176.91 177.77 1ka8 h PHE 59 N 0.10 0.25 -0.35 1.39 3.57 0.29 -1.77 116.94 120.42 1ka8 h PHE 59 Ca 0.05 0.02 0.07 0.00 3.53 0.00 0.00 57.97 61.64 1ka8 h PHE 59 Cb 0.17 -0.05 -0.07 0.00 2.79 0.00 0.00 35.95 38.79 1ka8 h PHE 59 CO -0.02 0.09 -0.09 0.78 -2.23 0.00 0.00 178.31 176.85 1ka8 h GLY 60 N 0.30 0.26 0.96 2.40 0.00 0.33 -0.11 103.07 107.21 1ka8 h GLY 60 Ca 0.19 0.11 -0.02 0.00 0.00 0.00 0.00 47.33 47.62 1ka8 h GLY 60 CO -0.19 -0.13 0.21 1.41 0.00 0.00 0.00 176.54 177.83 1ka8 h LEU 61 N 0.00 0.57 -0.61 3.11 3.38 -1.01 -3.07 115.31 117.68 1ka8 h LEU 61 Ca 0.17 -0.13 -0.04 0.00 0.09 0.00 0.00 57.88 57.97 1ka8 h LEU 61 Cb 0.26 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 40.83 1ka8 h LEU 61 CO -0.36 0.54 0.22 1.23 0.09 0.00 0.00 178.44 180.16 1ka8 h GLY 62 N 0.56 1.01 0.00 0.83 0.00 -0.91 -3.35 103.07 101.20 1ka8 h GLY 62 Ca 0.15 -0.57 0.00 0.00 0.00 0.00 0.00 47.33 46.91 1ka8 h GLY 62 CO -0.02 0.54 0.00 -0.10 0.00 0.00 0.00 176.54 176.96 1ka8 n LEU 63 N -4.42 0.00 -0.30 3.11 0.00 -0.09 -0.55 117.00 114.75 1ka8 n LEU 63 Ca 0.04 0.54 0.13 0.00 0.00 0.00 0.00 56.01 56.72 1ka8 n LEU 63 Cb 0.19 -0.25 0.30 0.00 0.00 0.00 0.00 43.42 43.65 1ka8 n LEU 63 CO 0.40 -0.25 1.00 -0.65 0.00 0.00 0.00 177.39 177.89 1ka8 h PRO 64 N 0.00 0.31 0.74 1.96 0.11 -1.73 -0.88 132.00 132.50 1ka8 h PRO 64 Ca 0.00 -0.02 -0.04 0.00 0.11 0.00 0.00 66.00 66.06 1ka8 h PRO 64 Cb 0.00 -0.07 0.01 0.00 0.11 0.00 0.00 31.00 31.05 1ka8 h PRO 64 CO 0.00 0.20 -0.35 0.28 -0.21 0.00 0.00 178.00 177.92 1ka8 h VAL 65 N 0.32 0.17 -0.43 3.15 2.07 -0.99 -2.18 116.25 118.35 1ka8 h VAL 65 Ca 0.55 -0.18 0.01 0.00 0.82 0.00 0.00 66.70 67.90 1ka8 h VAL 65 Cb 1.07 0.20 -0.02 0.00 -1.52 0.00 0.00 31.29 31.03 1ka8 h VAL 65 CO -0.57 0.01 0.28 0.24 0.02 0.00 0.00 177.57 177.55 1ka8 h MET 66 N -1.14 0.53 -0.38 1.57 2.86 -0.87 -0.85 114.93 116.65 1ka8 h MET 66 Ca -0.10 -0.03 -0.03 0.00 -2.06 0.00 0.00 59.70 57.47 1ka8 h MET 66 Cb 0.78 -0.12 -0.02 0.00 0.06 0.00 0.00 31.60 32.31 1ka8 h MET 66 CO 0.17 0.35 0.11 -0.07 1.06 0.00 0.00 176.91 178.52 1ka8 h LEU 67 N 0.54 0.57 -1.29 1.22 3.38 -1.13 -1.93 115.31 116.66 1ka8 h LEU 67 Ca 0.16 -0.22 -0.00 0.00 0.09 0.00 0.00 57.88 57.91 1ka8 h LEU 67 Cb -0.01 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 40.56 1ka8 h LEU 67 CO -0.04 0.64 0.41 0.50 0.09 0.00 0.00 178.44 180.04 1ka8 h LYS 68 N 0.47 0.89 0.00 1.13 1.63 -0.66 0.12 116.57 120.15 1ka8 h LYS 68 Ca 0.12 -0.07 -0.02 0.00 -0.85 0.00 0.00 60.65 59.84 1ka8 h LYS 68 Cb 0.28 -0.19 -0.00 0.00 -0.60 0.00 0.00 32.23 31.72 1ka8 h LYS 68 CO -0.00 0.61 -0.08 0.93 -3.45 0.00 0.00 179.45 177.46 1ka8 h GLU 69 N 0.91 0.00 -0.02 1.90 5.08 -0.49 0.21 114.58 122.17 1ka8 h GLU 69 Ca 0.24 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.60 1ka8 h GLU 69 Cb -0.05 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.20 1ka8 h GLU 69 CO -0.05 0.08 -0.00 0.66 -1.00 0.00 0.00 179.01 178.70 1ka8 n TYR 70 N -4.14 0.00 -2.05 4.33 0.53 0.24 -4.93 117.16 111.14 1ka8 n TYR 70 Ca -0.03 0.00 -0.02 0.00 -1.02 0.00 0.00 57.90 56.84 1ka8 n TYR 70 Cb 0.17 -0.00 -0.00 0.00 -1.03 0.00 0.00 39.34 38.47 1ka8 n TYR 70 CO 0.00 0.00 0.00 0.41 -1.02 0.00 0.00 176.86 176.25 1ka8 n GLY 71 N 1.18 0.32 3.50 2.72 0.00 0.75 -5.06 105.19 108.60 1ka8 n GLY 71 Ca 0.19 -0.81 -0.26 0.00 0.00 0.00 0.00 46.02 45.13 1ka8 n GLY 71 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1ka8 s LEU 72 N -0.50 2.69 -0.36 0.99 1.43 -0.12 -4.97 118.68 117.85 1ka8 s LEU 72 Ca 0.00 -0.77 -0.07 0.00 -1.03 0.00 0.00 54.13 52.26 1ka8 s LEU 72 Cb -0.00 -1.37 0.05 0.00 0.03 0.00 0.00 46.19 44.90 1ka8 s LEU 72 CO 0.00 0.10 0.14 0.20 0.23 0.00 0.00 176.35 177.02 1ka8 s ASN 73 N -2.90 5.38 0.37 2.29 0.02 -1.26 -3.40 114.94 115.44 1ka8 s ASN 73 Ca 0.24 -1.25 -0.28 0.00 -1.02 0.00 0.00 52.86 50.55 1ka8 s ASN 73 Cb -0.08 -1.89 -0.10 0.00 0.02 0.00 0.00 41.25 39.21 1ka8 s ASN 73 CO 0.13 -0.38 1.34 -0.47 0.02 0.00 0.00 177.10 177.75 1ka8 s TYR 74 N 1.39 2.86 -0.13 2.20 5.04 -1.26 -4.96 117.35 122.49 1ka8 s TYR 74 Ca -0.00 1.36 -0.04 0.00 -2.44 0.00 0.00 57.07 55.95 1ka8 s TYR 74 Cb -0.20 -3.75 0.07 0.00 0.35 0.00 0.00 41.96 38.42 1ka8 s TYR 74 CO 0.02 -2.18 0.23 -1.21 -1.34 0.00 0.00 175.55 171.07 1ka8 s GLU 75 N -2.03 0.12 0.47 4.97 0.41 -1.26 -5.05 118.70 116.34 1ka8 s GLU 75 Ca 0.53 0.61 0.06 0.00 -0.41 0.00 0.00 54.97 55.76 1ka8 s GLU 75 Cb -0.41 -0.29 -0.02 0.00 -1.78 0.00 0.00 34.13 31.64 1ka8 s GLU 75 CO 0.54 -0.36 0.24 0.15 -0.49 0.00 0.00 175.26 175.34 1ka8 s LYS 76 N 2.37 2.25 -0.29 1.61 1.02 -1.26 -1.67 119.74 123.77 1ka8 s LYS 76 Ca 0.03 -1.95 -0.16 0.00 0.02 0.00 0.00 55.97 53.90 1ka8 s LYS 76 Cb -0.13 -1.98 0.13 0.00 -0.52 0.00 0.00 37.83 35.33 1ka8 s LYS 76 CO -0.08 -0.31 0.93 0.50 -0.92 0.00 0.00 175.35 175.46 1ka8 s ARG 77 N -4.03 0.43 0.19 1.68 6.06 -0.37 -4.96 118.95 117.96 1ka8 s ARG 77 Ca 0.34 0.75 -0.30 0.00 -2.50 0.00 0.00 55.73 54.03 1ka8 s ARG 77 Cb 0.01 0.09 -0.08 0.00 0.06 0.00 0.00 34.95 35.03 1ka8 s ARG 77 CO 0.20 -0.09 1.10 -3.38 -2.50 0.00 0.00 175.30 170.63 1ka8 s HIS 78 N 1.39 3.59 0.06 5.12 -0.00 -1.26 -1.14 115.29 123.04 1ka8 s HIS 78 Ca -0.09 1.61 -0.03 0.00 -0.00 0.00 0.00 55.06 56.54 1ka8 s HIS 78 Cb -0.04 -3.28 -0.03 0.00 -0.00 0.00 0.00 32.58 29.24 1ka8 s HIS 78 CO -0.16 -0.61 0.03 -0.08 -0.00 0.00 0.00 174.74 173.93 1ka8 s THR 79 N -0.34 0.19 0.58 -5.38 -1.32 0.61 -4.93 115.64 105.05 1ka8 s THR 79 Ca 0.49 -1.54 0.30 0.00 -1.21 0.00 0.00 61.69 59.73 1ka8 s THR 79 Cb -0.30 -1.35 0.42 0.00 -1.51 0.00 0.00 72.50 69.77 1ka8 s THR 79 CO 0.36 -0.85 1.77 0.50 -2.21 0.00 0.00 174.62 174.19 1ka8 h LYS 80 N 3.19 0.00 -2.03 7.08 3.11 -2.03 0.21 116.57 126.09 1ka8 h LYS 80 Ca -0.34 0.00 -0.74 0.00 -2.81 0.00 0.00 60.65 56.76 1ka8 h LYS 80 Cb 1.16 0.00 -0.30 0.00 -1.00 0.00 0.00 32.23 32.09 1ka8 h LYS 80 CO 0.61 0.00 0.69 0.94 -2.81 0.00 0.00 179.45 178.87 1ka8 n GLN 81 N -3.73 3.67 0.00 1.90 7.27 -1.26 -5.05 117.38 120.18 1ka8 n GLN 81 Ca 0.15 -4.09 0.00 0.00 0.07 0.00 0.00 57.00 53.12 1ka8 n GLN 81 Cb 0.94 -2.32 0.00 0.00 2.41 0.00 0.00 30.24 31.27 1ka8 n GLN 81 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1ka8 n GLY 82 N -0.37 -0.75 3.69 1.69 0.00 0.06 -4.74 105.19 104.77 1ka8 n GLY 82 Ca 0.48 -1.13 -0.39 0.00 0.00 0.00 0.00 46.02 44.99 1ka8 n GLY 82 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1ka8 s ILE 83 N 0.00 5.11 -0.07 -0.61 1.01 -1.26 -0.28 121.20 125.10 1ka8 s ILE 83 Ca 0.00 1.07 0.01 0.00 0.00 0.00 0.00 60.65 61.73 1ka8 s ILE 83 Cb 0.00 -3.88 -0.03 0.00 0.01 0.00 0.00 42.46 38.56 1ka8 s ILE 83 CO 0.00 0.23 -0.06 -1.58 0.00 0.00 0.00 174.94 173.53 1ka8 s GLN 84 N 1.17 2.76 0.55 2.79 0.74 -0.29 -1.66 119.66 125.71 1ka8 s GLN 84 Ca 0.28 -0.54 0.08 0.00 0.05 0.00 0.00 55.36 55.22 1ka8 s GLN 84 Cb -0.16 -2.61 0.08 0.00 1.10 0.00 0.00 33.01 31.42 1ka8 s GLN 84 CO 0.11 0.67 0.63 -2.37 -0.55 0.00 0.00 175.29 173.78 1ka8 n THR 85 N 2.17 0.00 -1.79 -0.34 5.66 0.98 -1.23 114.28 119.74 1ka8 n THR 85 Ca -0.18 -1.94 -0.23 0.00 -3.05 0.00 0.00 64.05 58.64 1ka8 n THR 85 Cb 0.53 -0.35 0.06 0.00 -1.55 0.00 0.00 70.33 69.01 1ka8 n THR 85 CO 0.00 0.00 0.00 -0.46 -3.05 0.00 0.00 175.07 171.56 1ka8 n ASN 86 N -2.17 5.19 -4.35 1.09 6.94 -0.67 0.19 115.26 121.49 1ka8 n ASN 86 Ca 0.09 -3.77 -0.27 0.00 -0.02 0.00 0.00 54.58 50.62 1ka8 n ASN 86 Cb 0.58 -0.53 -0.13 0.00 -2.36 0.00 0.00 39.78 37.35 1ka8 n ASN 86 CO 0.00 0.00 0.00 -0.76 -1.03 0.00 0.00 177.26 175.47 1ka8 s LEU 87 N -3.60 2.32 0.03 -4.53 1.43 -1.26 0.37 118.68 113.44 1ka8 s LEU 87 Ca 0.53 -0.73 -0.01 0.00 -1.03 0.00 0.00 54.13 52.89 1ka8 s LEU 87 Cb 0.43 -1.07 -0.03 0.00 0.03 0.00 0.00 46.19 45.56 1ka8 s LEU 87 CO 0.02 0.12 -0.02 -0.89 0.23 0.00 0.00 176.35 175.81 1ka8 s THR 88 N -1.16 0.15 0.05 5.49 2.01 0.79 -0.27 115.64 122.70 1ka8 s THR 88 Ca 0.11 -1.25 -0.30 0.00 0.31 0.00 0.00 61.69 60.56 1ka8 s THR 88 Cb -0.10 -0.78 -0.05 0.00 0.01 0.00 0.00 72.50 71.59 1ka8 s THR 88 CO 0.05 -0.69 1.09 -0.76 -0.69 0.00 0.00 174.62 173.62 1ka8 s LEU 89 N -2.05 4.39 1.15 4.42 1.02 -1.26 -0.43 118.68 125.91 1ka8 s LEU 89 Ca -0.07 1.86 -0.14 0.00 0.02 0.00 0.00 54.13 55.81 1ka8 s LEU 89 Cb -0.03 -3.58 0.27 0.00 0.02 0.00 0.00 46.19 42.88 1ka8 s LEU 89 CO -0.05 -0.34 1.04 -0.54 0.02 0.00 0.00 176.35 176.48 1ka8 s LYS 90 N 0.87 -0.79 0.09 1.70 1.02 -0.29 -4.88 119.74 117.46 1ka8 s LYS 90 Ca 0.55 0.60 -0.19 0.00 0.02 0.00 0.00 55.97 56.95 1ka8 s LYS 90 Cb -0.26 -1.59 -0.08 0.00 -0.52 0.00 0.00 37.83 35.39 1ka8 s LYS 90 CO 0.29 -3.57 1.59 0.93 -0.92 0.00 0.00 175.35 173.67 1ka8 h GLU 91 N -2.50 0.37 -0.11 1.68 3.07 -1.95 -2.81 114.58 112.32 1ka8 h GLU 91 Ca -0.58 -0.09 0.03 0.00 -0.50 0.00 0.00 59.36 58.22 1ka8 h GLU 91 Cb 1.34 -0.05 -0.00 0.00 -0.84 0.00 0.00 28.75 29.19 1ka8 h GLU 91 CO 0.51 0.47 0.36 1.05 -1.40 0.00 0.00 179.01 180.00 1ka8 h GLU 92 N 0.20 0.00 -0.26 2.33 9.09 -1.96 -0.54 114.58 123.44 1ka8 h GLU 92 Ca 0.07 0.00 0.05 0.00 0.05 0.00 0.00 59.36 59.54 1ka8 h GLU 92 Cb 0.26 0.00 -0.05 0.00 -1.65 0.00 0.00 28.75 27.31 1ka8 h GLU 92 CO -0.00 0.00 -0.08 0.77 0.05 0.00 0.00 179.01 179.75 1ka8 h SER 93 N 0.00 -0.29 -0.81 3.06 0.02 -1.84 -0.77 113.55 112.92 1ka8 h SER 93 Ca 0.05 0.09 0.17 0.00 -0.84 0.00 0.00 61.79 61.26 1ka8 h SER 93 Cb 0.78 0.18 -0.11 0.00 0.14 0.00 0.00 62.40 63.40 1ka8 h SER 93 CO -0.00 -0.11 0.32 1.88 -1.14 0.00 0.00 176.83 177.78 1ka8 h TYR 94 N -0.03 0.53 0.00 3.45 -1.99 -1.27 -1.79 116.97 115.88 1ka8 h TYR 94 Ca 0.13 0.04 -0.22 0.00 2.00 0.00 0.00 58.73 60.68 1ka8 h TYR 94 Cb 0.22 -0.11 -0.04 0.00 2.00 0.00 0.00 36.73 38.80 1ka8 h TYR 94 CO -0.27 0.01 -1.37 0.78 -0.00 0.00 0.00 178.16 177.31 1ka8 h GLY 95 N 0.42 0.00 0.35 3.88 0.00 -1.64 -3.39 103.07 102.69 1ka8 h GLY 95 Ca 0.46 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.78 1ka8 h GLY 95 CO -0.46 0.00 -0.12 -0.55 0.00 0.00 0.00 176.54 175.41 1ka8 h ASP 96 N 0.00 -0.29 0.00 0.19 3.32 -0.51 -3.46 116.42 115.67 1ka8 h ASP 96 Ca -0.17 -0.17 0.00 0.00 0.02 0.00 0.00 57.03 56.71 1ka8 h ASP 96 Cb 1.77 0.08 0.00 0.00 0.22 0.00 0.00 39.33 41.39 1ka8 h ASP 96 CO 0.08 0.21 0.00 -2.67 -1.72 0.00 0.00 179.24 175.13 1ka8 n TRP 97 N -5.00 0.00 -1.66 4.55 4.27 -0.73 -5.08 117.44 113.79 1ka8 n TRP 97 Ca -0.07 0.00 -0.49 0.00 -3.89 0.00 0.00 57.50 53.05 1ka8 n TRP 97 Cb 0.22 0.00 -0.05 0.00 -1.36 0.00 0.00 31.31 30.12 1ka8 n TRP 97 CO 0.00 0.00 0.00 -0.11 -2.29 0.00 0.00 177.69 175.29 1ka8 n LEU 98 N -0.19 2.76 -4.76 5.67 0.00 -0.94 -4.85 117.00 114.70 1ka8 n LEU 98 Ca 0.00 1.07 -0.40 0.00 0.00 0.00 0.00 56.01 56.68 1ka8 n LEU 98 Cb 0.00 -1.33 0.02 0.00 0.00 0.00 0.00 43.42 42.11 1ka8 n LEU 98 CO 0.00 -0.43 1.05 -2.65 0.00 0.00 0.00 177.39 175.36 1ka8 n PRO 99 N 4.11 2.11 0.00 1.96 -0.02 -1.26 -4.86 135.00 137.04 1ka8 n PRO 99 Ca 0.19 0.76 0.14 0.00 -2.02 0.00 0.00 63.50 62.57 1ka8 n PRO 99 Cb 0.25 -2.61 0.48 0.00 -0.02 0.00 0.00 33.50 31.60 1ka8 n PRO 99 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11