#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ka8 n ALA 2 N 0.00 2.47 -2.76 -1.67 0.00 -1.26 -4.99 120.51 112.29 1ka8 n ALA 2 Ca 0.00 -0.97 -0.01 0.00 0.00 0.00 0.00 53.44 52.46 1ka8 n ALA 2 Cb 0.00 -0.96 0.00 0.00 0.00 0.00 0.00 19.45 18.49 1ka8 n ALA 2 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1ka8 n ASP 3 N 1.05 -0.16 -0.20 0.00 2.03 -1.26 -4.86 116.55 113.16 1ka8 n ASP 3 Ca 0.18 -0.04 -0.07 0.00 0.52 0.00 0.00 54.79 55.39 1ka8 n ASP 3 Cb 0.48 -0.05 0.03 0.00 -0.72 0.00 0.00 41.12 40.85 1ka8 n ASP 3 CO 0.00 0.00 0.00 -0.65 -1.92 0.00 0.00 177.20 174.63 1ka8 h PRO 4 N 1.31 0.77 -0.98 -0.67 0.11 -2.00 -2.79 132.00 127.75 1ka8 h PRO 4 Ca -0.02 -0.07 0.14 0.00 0.11 0.00 0.00 66.00 66.16 1ka8 h PRO 4 Cb 0.05 -0.16 -0.09 0.00 0.11 0.00 0.00 31.00 30.91 1ka8 h PRO 4 CO 0.01 0.55 0.62 1.15 -0.21 0.00 0.00 178.00 180.12 1ka8 h THR 5 N 0.76 0.85 -0.26 -1.15 2.02 -2.00 0.28 112.91 113.41 1ka8 h THR 5 Ca 0.20 -0.30 -0.02 0.00 0.77 0.00 0.00 66.41 67.06 1ka8 h THR 5 Cb -0.02 -0.11 -0.01 0.00 -1.74 0.00 0.00 68.15 66.27 1ka8 h THR 5 CO -0.04 0.16 0.09 0.15 0.37 0.00 0.00 175.52 176.25 1ka8 h PHE 6 N 0.88 0.42 -0.60 3.16 3.57 -1.87 -2.28 116.94 120.22 1ka8 h PHE 6 Ca 0.51 -0.04 -0.00 0.00 3.53 0.00 0.00 57.97 61.97 1ka8 h PHE 6 Cb 0.64 -0.12 -0.03 0.00 2.79 0.00 0.00 35.95 39.23 1ka8 h PHE 6 CO -0.00 0.45 0.37 -0.44 -2.23 0.00 0.00 178.31 176.46 1ka8 h ASP 7 N 0.27 0.72 -0.52 0.41 3.32 -1.12 -2.23 116.42 117.26 1ka8 h ASP 7 Ca 0.09 -0.05 0.10 0.00 0.02 0.00 0.00 57.03 57.18 1ka8 h ASP 7 Cb 0.22 -0.18 -0.08 0.00 0.22 0.00 0.00 39.33 39.51 1ka8 h ASP 7 CO -0.00 0.56 0.06 0.15 -1.72 0.00 0.00 179.24 178.28 1ka8 h PHE 8 N 0.81 0.08 0.00 4.55 3.57 -0.82 0.77 116.94 125.90 1ka8 h PHE 8 Ca 0.22 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.75 1ka8 h PHE 8 Cb -0.03 0.04 0.00 0.00 2.79 0.00 0.00 35.95 38.75 1ka8 h PHE 8 CO -0.02 -0.06 0.02 0.82 -2.23 0.00 0.00 178.31 176.83 1ka8 h ILE 9 N 0.18 0.00 0.00 1.41 2.04 -0.82 0.26 117.51 120.59 1ka8 h ILE 9 Ca 0.26 0.00 0.00 0.00 1.00 0.00 0.00 64.86 66.12 1ka8 h ILE 9 Cb 0.38 0.50 0.00 0.00 -0.74 0.00 0.00 36.82 36.96 1ka8 h ILE 9 CO -0.38 0.00 0.00 1.23 0.00 0.00 0.00 178.15 179.00 1ka8 h GLY 10 N 0.00 0.00 -1.95 5.37 0.00 0.82 -2.80 103.07 104.51 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 -3.06 0.85 -4.50 5.60 4.01 0.91 -4.92 117.16 116.04 1ka8 n TYR 11 Ca 0.01 -0.33 -0.32 0.00 -0.16 0.00 0.00 57.90 57.10 1ka8 n TYR 11 Cb 0.36 -0.17 -0.11 0.00 -0.31 0.00 0.00 39.34 39.11 1ka8 n TYR 11 CO 0.00 0.00 0.00 -0.51 -0.46 0.00 0.00 176.86 175.89 1ka8 s LEU 12 N -1.26 3.07 0.11 7.72 1.43 -1.06 -0.38 118.68 128.32 1ka8 s LEU 12 Ca 0.28 -0.19 0.08 0.00 -1.03 0.00 0.00 54.13 53.28 1ka8 s LEU 12 Cb 0.19 -1.76 -0.04 0.00 0.03 0.00 0.00 46.19 44.61 1ka8 s LEU 12 CO 0.13 0.28 -0.21 -1.61 0.23 0.00 0.00 176.35 175.18 1ka8 s GLU 13 N -1.40 1.13 0.12 1.70 2.02 0.81 -4.85 118.70 118.22 1ka8 s GLU 13 Ca 0.16 -1.18 -0.07 0.00 0.02 0.00 0.00 54.97 53.91 1ka8 s GLU 13 Cb -0.11 -1.38 -0.06 0.00 0.10 0.00 0.00 34.13 32.68 1ka8 s GLU 13 CO 0.07 0.32 0.38 0.99 0.02 0.00 0.00 175.26 177.04 1ka8 s THR 14 N -1.22 5.14 0.19 3.63 2.01 -1.26 -0.73 115.64 123.40 1ka8 s THR 14 Ca 0.07 0.20 0.07 0.00 0.31 0.00 0.00 61.69 62.34 1ka8 s THR 14 Cb -0.10 -3.62 -0.04 0.00 0.01 0.00 0.00 72.50 68.75 1ka8 s THR 14 CO 0.04 0.14 0.04 -0.76 -0.69 0.00 0.00 174.62 173.39 1ka8 s LEU 15 N -2.36 3.42 0.04 4.42 1.43 0.21 -4.91 118.68 120.94 1ka8 s LEU 15 Ca 0.38 -0.38 0.03 0.00 -1.03 0.00 0.00 54.13 53.12 1ka8 s LEU 15 Cb -0.13 -2.04 0.14 0.00 0.03 0.00 0.00 46.19 44.20 1ka8 s LEU 15 CO 0.22 0.06 1.08 -2.65 0.23 0.00 0.00 176.35 175.29 1ka8 n PRO 16 N -0.38 0.02 -3.57 1.29 -0.02 -1.26 -4.69 135.00 126.39 1ka8 n PRO 16 Ca -0.09 0.51 -0.14 0.00 -2.02 0.00 0.00 63.50 61.77 1ka8 n PRO 16 Cb 0.56 -1.55 -0.05 0.00 -0.02 0.00 0.00 33.50 32.44 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 -3.06 1.05 -0.29 -0.52 0.00 -1.26 -5.06 119.66 110.52 1ka8 s GLN 17 Ca -0.00 -0.28 -0.28 0.00 -0.00 0.00 0.00 55.36 54.80 1ka8 s GLN 17 Cb 0.01 0.48 -0.31 0.00 0.00 0.00 0.00 33.01 33.19 1ka8 s GLN 17 CO 0.02 -0.39 1.71 -2.37 0.00 0.00 0.00 175.29 174.27 1ka8 n THR 18 N 0.32 0.49 -0.73 3.63 5.66 -1.26 -4.13 114.28 118.26 1ka8 n THR 18 Ca -0.18 -0.44 0.00 0.00 -3.05 0.00 0.00 64.05 60.38 1ka8 n THR 18 Cb 0.61 -2.08 0.00 0.00 -1.55 0.00 0.00 70.33 67.31 1ka8 n THR 18 CO 0.00 0.00 0.00 -1.54 -3.05 0.00 0.00 175.07 170.48 1ka8 n SER 19 N 9.48 0.70 -2.12 1.09 3.41 -0.97 -4.75 113.62 120.44 1ka8 n SER 19 Ca 0.47 -1.41 0.00 0.00 -0.26 0.00 0.00 58.87 57.67 1ka8 n SER 19 Cb 0.42 -0.02 0.00 0.00 -0.26 0.00 0.00 64.21 64.35 1ka8 n SER 19 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1ka8 n GLY 20 N -0.19 0.01 3.68 5.00 0.00 0.23 -4.96 105.19 108.95 1ka8 n GLY 20 Ca 0.00 -1.33 -0.30 0.00 0.00 0.00 0.00 46.02 44.39 1ka8 n GLY 20 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1ka8 s MET 21 N 0.00 1.09 -0.13 1.61 -1.94 0.70 -4.42 119.30 116.21 1ka8 s MET 21 Ca 0.00 1.15 -0.07 0.00 -1.71 0.00 0.00 55.69 55.05 1ka8 s MET 21 Cb 0.00 -1.76 -0.04 0.00 2.01 0.00 0.00 34.83 35.03 1ka8 s MET 21 CO 0.00 -2.45 0.13 0.71 -0.01 0.00 0.00 175.02 173.40 1ka8 s TYR 22 N -2.76 3.54 -1.36 -0.03 1.51 0.10 0.11 117.35 118.46 1ka8 s TYR 22 Ca 0.65 0.47 -0.16 0.00 -1.01 0.00 0.00 57.07 57.01 1ka8 s TYR 22 Cb -0.20 -1.97 0.06 0.00 -0.11 0.00 0.00 41.96 39.74 1ka8 s TYR 22 CO 0.58 0.64 1.93 -0.12 -1.11 0.00 0.00 175.55 177.47 1ka8 n MET 23 N 2.28 3.08 0.00 -0.62 0.00 -0.72 0.34 117.12 121.48 1ka8 n MET 23 Ca -0.19 -3.04 0.00 0.00 -0.00 0.00 0.00 57.70 54.47 1ka8 n MET 23 Cb 0.54 -3.38 0.00 0.00 0.00 0.00 0.00 33.22 30.38 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 4.76 -1.64 3.59 -5.12 0.00 -1.26 -4.80 105.19 100.72 1ka8 n GLY 24 Ca 0.49 -0.52 -0.10 0.00 0.00 0.00 0.00 46.02 45.90 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 -2.47 -0.38 0.60 1.61 4.22 -1.26 -4.77 114.94 112.48 1ka8 s ASN 25 Ca 0.00 -0.33 0.31 0.00 -2.14 0.00 0.00 52.86 50.70 1ka8 s ASN 25 Cb 0.00 0.64 1.79 0.00 1.28 0.00 0.00 41.25 44.96 1ka8 s ASN 25 CO 0.00 -1.12 2.16 0.00 -2.04 0.00 0.00 177.10 176.11 1ka8 h ALA 26 N 2.05 1.61 -0.12 3.54 0.00 -1.97 -2.83 119.26 121.55 1ka8 h ALA 26 Ca -0.28 -0.00 -0.06 0.00 0.00 0.00 0.00 54.91 54.57 1ka8 h ALA 26 Cb 1.28 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 19.07 1ka8 h ALA 26 CO 0.33 -0.18 -0.16 1.03 0.00 0.00 0.00 179.25 180.27 1ka8 h SER 27 N 0.00 0.34 -1.28 0.00 0.87 -2.04 -3.43 113.55 108.01 1ka8 h SER 27 Ca 0.05 -0.52 -0.72 0.00 -1.23 0.00 0.00 61.79 59.37 1ka8 h SER 27 Cb 0.31 -0.10 0.00 0.00 -0.44 0.00 0.00 62.40 62.17 1ka8 h SER 27 CO -0.00 0.79 1.09 -0.38 -0.53 0.00 0.00 176.83 177.80 1ka8 n ILE 28 N -4.57 0.25 0.00 2.23 5.41 -1.07 -4.91 119.36 116.70 1ka8 n ILE 28 Ca -0.07 -0.11 0.00 0.00 1.00 0.00 0.00 62.75 63.58 1ka8 n ILE 28 Cb 0.37 -1.28 0.00 0.00 -0.71 0.00 0.00 39.64 38.02 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 5.52 0.00 -1.15 1.39 -0.00 -1.26 -4.49 119.36 119.37 1ka8 n ILE 29 Ca 0.33 0.00 -0.42 0.00 -0.00 0.00 0.00 62.75 62.66 1ka8 n ILE 29 Cb 0.14 -0.31 -0.11 0.00 -0.00 0.00 0.00 39.64 39.36 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 -0.79 6.28 -0.02 -1.26 -4.68 135.00 134.52 1ka8 n PRO 30 Ca 0.00 0.00 -0.32 0.00 -2.02 0.00 0.00 63.50 61.16 1ka8 n PRO 30 Cb 0.00 -1.25 0.16 0.00 -0.02 0.00 0.00 33.50 32.39 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 6.69 -0.28 -3.39 -0.52 5.12 -1.26 -4.99 116.66 118.02 1ka8 n ARG 31 Ca 0.51 -0.01 -0.22 0.00 -1.93 0.00 0.00 57.85 56.20 1ka8 n ARG 31 Cb -0.00 -2.40 -0.09 0.00 -1.16 0.00 0.00 32.46 28.81 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 -2.49 1.81 0.60 0.55 3.84 -1.26 -5.01 114.94 112.98 1ka8 s ASN 32 Ca 0.69 -1.87 0.30 0.00 0.21 0.00 0.00 52.86 52.19 1ka8 s ASN 32 Cb -0.25 0.19 1.81 0.00 -0.55 0.00 0.00 41.25 42.45 1ka8 s ASN 32 CO 0.56 -0.27 2.22 1.88 -2.79 0.00 0.00 177.10 178.69 1ka8 h TYR 33 N 6.96 0.00 0.00 0.43 -1.99 -1.87 -1.03 116.97 119.46 1ka8 h TYR 33 Ca 0.06 0.00 -0.07 0.00 2.00 0.00 0.00 58.73 60.72 1ka8 h TYR 33 Cb 1.02 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 39.74 1ka8 h TYR 33 CO 0.36 0.00 -1.18 0.54 -0.00 0.00 0.00 178.16 177.88 1ka8 n ARG 34 N -3.78 0.61 -0.05 4.88 1.74 -1.26 -3.88 116.66 114.92 1ka8 n ARG 34 Ca -0.02 0.17 -0.22 0.00 -0.77 0.00 0.00 57.85 57.01 1ka8 n ARG 34 Cb 0.15 -1.82 -0.13 0.00 -1.02 0.00 0.00 32.46 29.65 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 0.67 -3.79 5.56 4.81 -0.80 -4.87 118.16 116.97 1ka8 n LYS 35 Ca -0.04 0.35 -0.36 0.00 -0.87 0.00 0.00 58.31 57.39 1ka8 n LYS 35 Cb 0.67 -1.69 -0.13 0.00 0.02 0.00 0.00 35.03 33.91 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 -2.49 3.08 0.21 5.64 1.51 -0.46 -0.72 117.35 124.13 1ka8 s TYR 36 Ca -0.27 -0.45 -0.09 0.00 -1.01 0.00 0.00 57.07 55.25 1ka8 s TYR 36 Cb 0.07 -2.22 0.31 0.00 -0.11 0.00 0.00 41.96 40.01 1ka8 s TYR 36 CO 0.68 -0.36 1.73 1.25 -1.11 0.00 0.00 175.55 177.74 1ka8 h LEU 37 N 8.15 0.16 -1.27 -1.29 6.46 -0.42 0.86 115.31 127.97 1ka8 h LEU 37 Ca -0.38 0.09 -0.05 0.00 -0.12 0.00 0.00 57.88 57.42 1ka8 h LEU 37 Cb 1.17 0.09 -0.02 0.00 -0.73 0.00 0.00 40.66 41.18 1ka8 h LEU 37 CO 0.58 0.09 0.01 0.22 -0.62 0.00 0.00 178.44 178.72 1ka8 h TYR 38 N 0.37 0.52 -0.17 1.25 3.20 -1.86 0.28 116.97 120.55 1ka8 h TYR 38 Ca 0.32 -0.05 -0.01 0.00 3.14 0.00 0.00 58.73 62.13 1ka8 h TYR 38 Cb 0.44 -0.15 -0.01 0.00 1.54 0.00 0.00 36.73 38.55 1ka8 h TYR 38 CO -0.19 0.50 0.05 0.45 -1.64 0.00 0.00 178.16 177.33 1ka8 h HIS 39 N 0.48 0.27 -0.35 -3.82 3.86 -1.30 -0.94 115.15 113.36 1ka8 h HIS 39 Ca 0.11 -0.03 0.06 0.00 -1.16 0.00 0.00 60.37 59.35 1ka8 h HIS 39 Cb 0.30 -0.08 -0.05 0.00 1.06 0.00 0.00 27.41 28.64 1ka8 h HIS 39 CO 0.01 0.37 0.01 0.00 0.86 0.00 0.00 177.93 179.18 1ka8 h ALA 40 N 0.87 0.33 -0.25 2.45 0.00 -0.34 -1.10 119.26 121.22 1ka8 h ALA 40 Ca 0.05 0.09 0.06 0.00 0.00 0.00 0.00 54.91 55.11 1ka8 h ALA 40 Cb 0.23 0.16 -0.06 0.00 0.00 0.00 0.00 17.79 18.12 1ka8 h ALA 40 CO -0.00 -0.39 -0.12 -0.92 0.00 0.00 0.00 179.25 177.82 1ka8 h TYR 41 N 0.11 -0.28 -0.54 0.00 3.20 -0.53 -1.12 116.97 117.81 1ka8 h TYR 41 Ca 0.17 0.03 0.10 0.00 3.14 0.00 0.00 58.73 62.16 1ka8 h TYR 41 Cb 0.23 0.16 -0.08 0.00 1.54 0.00 0.00 36.73 38.58 1ka8 h TYR 41 CO -0.23 -0.18 0.12 -0.07 -1.64 0.00 0.00 178.16 176.16 1ka8 h LEU 42 N -0.08 0.02 -0.43 2.82 4.07 -0.46 -1.42 115.31 119.82 1ka8 h LEU 42 Ca 0.13 0.10 0.07 0.00 0.08 0.00 0.00 57.88 58.26 1ka8 h LEU 42 Cb 0.28 0.13 -0.06 0.00 1.08 0.00 0.00 40.66 42.09 1ka8 h LEU 42 CO -0.30 0.03 0.07 0.00 -1.08 0.00 0.00 178.44 177.16 1ka8 h ALA 43 N 1.42 0.46 0.87 1.53 0.00 -0.28 -0.65 119.26 122.61 1ka8 h ALA 43 Ca 0.28 0.10 -0.04 0.00 0.00 0.00 0.00 54.91 55.24 1ka8 h ALA 43 Cb 0.38 0.13 0.01 0.00 0.00 0.00 0.00 17.79 18.32 1ka8 h ALA 43 CO -0.35 -0.33 -0.42 -0.92 0.00 0.00 0.00 179.25 177.23 1ka8 h TYR 44 N 0.20 -1.08 -0.65 0.00 3.20 -0.53 0.69 116.97 118.80 1ka8 h TYR 44 Ca 0.21 -0.03 0.13 0.00 3.14 0.00 0.00 58.73 62.19 1ka8 h TYR 44 Cb 0.27 0.36 -0.12 0.00 1.54 0.00 0.00 36.73 38.78 1ka8 h TYR 44 CO -0.22 -0.67 -0.15 0.52 -1.64 0.00 0.00 178.16 176.00 1ka8 h MET 45 N -1.31 0.01 -0.43 1.82 2.86 -1.18 0.12 114.93 116.83 1ka8 h MET 45 Ca -0.12 -0.00 -0.08 0.00 -2.06 0.00 0.00 59.70 57.44 1ka8 h MET 45 Cb 0.89 -0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.53 1ka8 h MET 45 CO 0.20 0.01 -0.08 1.49 1.06 0.00 0.00 176.91 179.58 1ka8 h GLU 46 N 0.01 0.74 0.00 1.72 4.22 -1.09 -0.58 114.58 119.60 1ka8 h GLU 46 Ca 0.32 -0.23 -0.01 0.00 0.08 0.00 0.00 59.36 59.52 1ka8 h GLU 46 Cb 0.48 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 29.66 1ka8 h GLU 46 CO -0.66 0.81 -0.03 0.00 -2.18 0.00 0.00 179.01 176.95 1ka8 h ALA 47 N 1.23 1.51 -0.47 2.92 0.00 0.14 -1.98 119.26 122.61 1ka8 h ALA 47 Ca 0.12 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1ka8 h ALA 47 Cb 0.53 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.32 1ka8 h ALA 47 CO 0.03 0.04 0.00 0.09 0.00 0.00 0.00 179.25 179.41 1ka8 n ASN 48 N -3.86 4.68 -1.16 0.00 3.02 0.19 -4.97 115.26 113.17 1ka8 n ASN 48 Ca -0.03 -2.76 -0.08 0.00 -0.03 0.00 0.00 54.58 51.68 1ka8 n ASN 48 Cb 0.12 -0.58 0.01 0.00 -0.61 0.00 0.00 39.78 38.72 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 0.38 0.16 3.36 7.41 0.00 -0.74 -5.03 105.19 110.72 1ka8 n GLY 49 Ca 0.24 -0.48 -0.35 0.00 0.00 0.00 0.00 46.02 45.43 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 -2.64 2.96 -0.06 1.61 1.51 -0.36 -4.96 117.35 115.42 1ka8 s TYR 50 Ca 0.07 -0.75 0.13 0.00 -1.01 0.00 0.00 57.07 55.52 1ka8 s TYR 50 Cb -0.03 -2.05 -0.21 0.00 -0.11 0.00 0.00 41.96 39.56 1ka8 s TYR 50 CO 0.09 -0.40 0.71 0.07 -1.11 0.00 0.00 175.55 174.92 1ka8 h ARG 51 N 7.68 0.00 -5.10 -0.62 -0.00 -1.96 -3.35 114.38 111.03 1ka8 h ARG 51 Ca -0.37 0.00 -0.67 0.00 -0.00 0.00 0.00 59.98 58.94 1ka8 h ARG 51 Cb 1.17 0.00 -0.17 0.00 -0.00 0.00 0.00 29.97 30.98 1ka8 h ARG 51 CO 0.60 0.46 -0.11 0.54 -0.00 0.00 0.00 179.97 181.46 1ka8 s ASN 52 N -6.04 6.26 0.09 0.08 4.22 -1.26 -5.06 114.94 113.23 1ka8 s ASN 52 Ca -0.04 -0.33 0.09 0.00 -2.14 0.00 0.00 52.86 50.43 1ka8 s ASN 52 Cb 0.08 -2.25 -0.04 0.00 1.28 0.00 0.00 41.25 40.32 1ka8 s ASN 52 CO 0.82 -0.55 -0.19 -0.69 -2.04 0.00 0.00 177.10 174.45 1ka8 s VAL 53 N 2.33 2.74 0.46 3.54 1.01 -1.26 -5.11 120.40 124.11 1ka8 s VAL 53 Ca 0.16 -1.43 -0.25 0.00 0.00 0.00 0.00 61.98 60.46 1ka8 s VAL 53 Cb -0.16 -2.22 -0.08 0.00 0.00 0.00 0.00 36.38 33.93 1ka8 s VAL 53 CO 0.14 0.18 1.39 -0.76 0.00 0.00 0.00 175.10 176.05 1ka8 s LEU 54 N -1.89 4.09 0.83 3.92 1.43 -1.26 -4.98 118.68 120.82 1ka8 s LEU 54 Ca 0.16 2.83 -0.11 0.00 -1.03 0.00 0.00 54.13 55.98 1ka8 s LEU 54 Cb -0.10 -3.99 0.09 0.00 0.03 0.00 0.00 46.19 42.22 1ka8 s LEU 54 CO 0.08 -1.17 1.09 -0.94 0.23 0.00 0.00 176.35 175.64 1ka8 s SER 55 N -0.64 3.99 0.22 2.29 1.04 -1.26 -4.66 113.70 114.68 1ka8 s SER 55 Ca 0.62 1.70 -0.08 0.00 0.48 0.00 0.00 55.95 58.67 1ka8 s SER 55 Cb -0.42 -2.38 0.24 0.00 0.10 0.00 0.00 66.02 63.56 1ka8 s SER 55 CO 0.53 -2.35 1.86 0.25 0.98 0.00 0.00 173.24 174.51 1ka8 h LEU 56 N -1.35 0.80 0.11 2.42 5.85 -1.98 0.62 115.31 121.78 1ka8 h LEU 56 Ca -0.46 0.00 0.01 0.00 0.84 0.00 0.00 57.88 58.27 1ka8 h LEU 56 Cb 1.25 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 42.10 1ka8 h LEU 56 CO 0.52 0.54 -0.15 0.50 -0.34 0.00 0.00 178.44 179.51 1ka8 h LYS 57 N 0.94 -0.30 -0.42 1.25 3.64 -1.99 0.46 116.57 120.15 1ka8 h LYS 57 Ca 0.32 0.02 -0.08 0.00 -1.27 0.00 0.00 60.65 59.64 1ka8 h LYS 57 Cb 0.05 0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 31.92 1ka8 h LYS 57 CO -0.12 -0.20 -0.03 0.52 -2.27 0.00 0.00 179.45 177.34 1ka8 h MET 58 N -0.31 0.76 -0.32 1.90 2.86 -1.79 -2.27 114.93 115.76 1ka8 h MET 58 Ca 0.02 -0.26 0.04 0.00 -2.06 0.00 0.00 59.70 57.44 1ka8 h MET 58 Cb 0.32 -0.06 -0.04 0.00 0.06 0.00 0.00 31.60 31.88 1ka8 h MET 58 CO -0.08 0.86 0.07 0.35 1.06 0.00 0.00 176.91 179.17 1ka8 h PHE 59 N 0.59 0.11 -0.51 -0.22 3.57 0.53 -1.31 116.94 119.70 1ka8 h PHE 59 Ca 0.11 0.02 0.08 0.00 3.53 0.00 0.00 57.97 61.71 1ka8 h PHE 59 Cb 0.53 -0.00 -0.06 0.00 2.79 0.00 0.00 35.95 39.21 1ka8 h PHE 59 CO 0.04 0.03 0.16 0.78 -2.23 0.00 0.00 178.31 177.09 1ka8 h GLY 60 N 0.18 0.66 0.80 2.40 0.00 0.11 -0.24 103.07 106.98 1ka8 h GLY 60 Ca 0.15 -0.08 0.01 0.00 0.00 0.00 0.00 47.33 47.42 1ka8 h GLY 60 CO -0.19 -0.02 -0.08 1.41 0.00 0.00 0.00 176.54 177.66 1ka8 h LEU 61 N 0.32 -0.23 -0.57 3.11 -0.00 -0.81 -3.12 115.31 114.01 1ka8 h LEU 61 Ca 0.25 0.03 -0.03 0.00 -0.00 0.00 0.00 57.88 58.13 1ka8 h LEU 61 Cb 0.29 0.10 -0.03 0.00 -0.00 0.00 0.00 40.66 41.02 1ka8 h LEU 61 CO -0.27 -0.12 0.22 1.23 -0.00 0.00 0.00 178.44 179.50 1ka8 h GLY 62 N -0.14 0.92 0.00 0.83 0.00 -0.86 -3.36 103.07 100.47 1ka8 h GLY 62 Ca 0.03 -0.51 0.00 0.00 0.00 0.00 0.00 47.33 46.85 1ka8 h GLY 62 CO -0.08 0.48 0.00 -0.10 0.00 0.00 0.00 176.54 176.84 1ka8 n LEU 63 N -4.48 0.00 -0.03 3.11 7.94 -0.14 -0.31 117.00 123.09 1ka8 n LEU 63 Ca 0.03 0.64 0.19 0.00 -1.11 0.00 0.00 56.01 55.77 1ka8 n LEU 63 Cb 0.17 -0.32 0.66 0.00 0.53 0.00 0.00 43.42 44.46 1ka8 n LEU 63 CO 0.39 -0.32 1.19 1.55 -1.11 0.00 0.00 177.39 179.09 1ka8 h PRO 64 N 0.00 0.07 0.52 1.96 0.13 -1.72 -0.89 132.00 132.07 1ka8 h PRO 64 Ca 0.00 -0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 65.10 1ka8 h PRO 64 Cb 0.00 -0.02 0.01 0.00 0.13 0.00 0.00 31.00 31.12 1ka8 h PRO 64 CO 0.00 0.05 -0.25 0.28 -0.23 0.00 0.00 178.00 177.84 1ka8 h VAL 65 N 0.07 0.22 -0.64 1.56 2.07 -0.84 -2.40 116.25 116.29 1ka8 h VAL 65 Ca 0.27 -0.47 0.01 0.00 0.82 0.00 0.00 66.70 67.33 1ka8 h VAL 65 Cb 0.98 0.32 -0.03 0.00 -1.52 0.00 0.00 31.29 31.03 1ka8 h VAL 65 CO -0.02 0.04 0.43 0.24 0.02 0.00 0.00 177.57 178.27 1ka8 h MET 66 N -1.09 0.84 -0.66 1.57 2.86 -0.87 -1.29 114.93 116.29 1ka8 h MET 66 Ca -0.07 -0.05 -0.04 0.00 -2.06 0.00 0.00 59.70 57.47 1ka8 h MET 66 Cb 0.60 -0.19 -0.03 0.00 0.06 0.00 0.00 31.60 32.05 1ka8 h MET 66 CO 0.12 0.55 0.24 -0.07 1.06 0.00 0.00 176.91 178.81 1ka8 h LEU 67 N 0.86 0.93 -1.43 1.22 3.38 -1.20 -1.29 115.31 117.78 1ka8 h LEU 67 Ca 0.24 -0.19 -0.04 0.00 0.09 0.00 0.00 57.88 57.98 1ka8 h LEU 67 Cb -0.09 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.41 1ka8 h LEU 67 CO -0.05 0.87 -0.04 0.50 0.09 0.00 0.00 178.44 179.81 1ka8 h LYS 68 N 0.94 0.32 -0.04 1.13 1.63 -0.79 0.70 116.57 120.47 1ka8 h LYS 68 Ca 0.22 -0.06 -0.04 0.00 -0.85 0.00 0.00 60.65 59.92 1ka8 h LYS 68 Cb 0.25 -0.05 -0.01 0.00 -0.60 0.00 0.00 32.23 31.82 1ka8 h LYS 68 CO -0.01 0.38 -0.15 0.93 -3.45 0.00 0.00 179.45 177.15 1ka8 h GLU 69 N 0.31 0.06 -0.21 1.90 5.08 -0.17 0.24 114.58 121.80 1ka8 h GLU 69 Ca 0.07 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.42 1ka8 h GLU 69 Cb 0.28 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.52 1ka8 h GLU 69 CO 0.01 0.21 0.00 0.66 -1.00 0.00 0.00 179.01 178.89 1ka8 n TYR 70 N -4.33 0.26 -2.15 4.33 4.02 -0.19 -4.93 117.16 114.17 1ka8 n TYR 70 Ca -0.02 -0.13 -0.04 0.00 -0.01 0.00 0.00 57.90 57.70 1ka8 n TYR 70 Cb 0.23 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.55 1ka8 n TYR 70 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 1ka8 n GLY 71 N 1.16 0.25 3.55 2.72 0.00 0.84 -5.06 105.19 108.66 1ka8 n GLY 71 Ca 0.16 -0.69 -0.25 0.00 0.00 0.00 0.00 46.02 45.24 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 -1.30 2.89 -0.37 0.99 1.43 0.07 -4.97 118.68 117.42 1ka8 s LEU 72 Ca 0.01 -0.71 -0.07 0.00 -1.03 0.00 0.00 54.13 52.34 1ka8 s LEU 72 Cb -0.01 -1.51 0.06 0.00 0.03 0.00 0.00 46.19 44.76 1ka8 s LEU 72 CO 0.02 0.07 0.16 0.20 0.23 0.00 0.00 176.35 177.02 1ka8 s ASN 73 N -3.13 5.39 0.33 2.29 0.01 -1.26 -3.41 114.94 115.16 1ka8 s ASN 73 Ca 0.27 -1.36 -0.29 0.00 -0.71 0.00 0.00 52.86 50.77 1ka8 s ASN 73 Cb -0.07 -1.89 -0.10 0.00 0.41 0.00 0.00 41.25 39.59 1ka8 s ASN 73 CO 0.16 -0.41 1.38 -0.47 -1.51 0.00 0.00 177.10 176.24 1ka8 s TYR 74 N 1.37 2.91 -0.11 2.20 5.04 -1.26 -4.96 117.35 122.54 1ka8 s TYR 74 Ca 0.01 1.29 -0.04 0.00 -2.44 0.00 0.00 57.07 55.89 1ka8 s TYR 74 Cb -0.21 -3.80 0.05 0.00 0.35 0.00 0.00 41.96 38.36 1ka8 s TYR 74 CO 0.02 -2.31 0.14 -2.00 -1.34 0.00 0.00 175.55 170.06 1ka8 s GLU 75 N -1.67 0.04 0.49 4.97 2.56 -1.26 -5.05 118.70 118.78 1ka8 s GLU 75 Ca 0.52 0.33 0.06 0.00 0.00 0.00 0.00 54.97 55.88 1ka8 s GLU 75 Cb -0.42 -0.81 0.01 0.00 2.00 0.00 0.00 34.13 34.90 1ka8 s GLU 75 CO 0.54 -0.45 0.35 -1.59 -0.56 0.00 0.00 175.26 173.55 1ka8 s LYS 76 N 2.24 2.31 -0.30 4.30 0.00 -1.26 -1.89 119.74 125.14 1ka8 s LYS 76 Ca 0.04 -1.88 -0.15 0.00 0.00 0.00 0.00 55.97 53.98 1ka8 s LYS 76 Cb -0.13 -2.13 0.17 0.00 0.00 0.00 0.00 37.83 35.73 1ka8 s LYS 76 CO -0.07 -0.42 1.01 0.50 0.00 0.00 0.00 175.35 176.37 1ka8 s ARG 77 N -4.17 0.27 0.17 1.78 6.06 -0.42 -4.94 118.95 117.71 1ka8 s ARG 77 Ca 0.38 0.68 -0.30 0.00 -2.50 0.00 0.00 55.73 54.00 1ka8 s ARG 77 Cb -0.01 0.41 -0.08 0.00 0.06 0.00 0.00 34.95 35.33 1ka8 s ARG 77 CO 0.23 -0.09 1.14 -1.01 -2.50 0.00 0.00 175.30 173.07 1ka8 s HIS 78 N 2.42 3.51 0.34 5.12 3.76 -1.26 -0.41 115.29 128.78 1ka8 s HIS 78 Ca -0.02 1.51 -0.08 0.00 -0.15 0.00 0.00 55.06 56.32 1ka8 s HIS 78 Cb -0.06 -3.35 0.02 0.00 1.11 0.00 0.00 32.58 30.31 1ka8 s HIS 78 CO -0.17 -0.88 0.58 0.95 -0.85 0.00 0.00 174.74 174.36 1ka8 s THR 79 N -0.09 0.00 0.17 1.30 -4.23 -0.93 -4.93 115.64 106.93 1ka8 s THR 79 Ca 0.51 -1.38 -0.15 0.00 -1.18 0.00 0.00 61.69 59.50 1ka8 s THR 79 Cb -0.31 -2.65 0.05 0.00 1.34 0.00 0.00 72.50 70.93 1ka8 s THR 79 CO 0.35 0.00 1.76 0.11 -0.54 0.00 0.00 174.62 176.30 1ka8 h LYS 80 N 2.09 0.35 0.00 3.99 6.56 -2.02 -0.28 116.57 127.26 1ka8 h LYS 80 Ca -0.29 -0.02 0.00 0.00 -1.06 0.00 0.00 60.65 59.28 1ka8 h LYS 80 Cb 1.24 -0.08 0.00 0.00 -0.57 0.00 0.00 32.23 32.83 1ka8 h LYS 80 CO 0.39 0.23 0.00 1.96 -2.06 0.00 0.00 179.45 179.97 1ka8 h GLN 81 N 0.36 0.00 0.00 3.15 1.08 -1.99 -3.48 115.11 114.23 1ka8 h GLN 81 Ca 0.19 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.39 1ka8 h GLN 81 Cb 0.15 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.58 1ka8 h GLN 81 CO -0.18 0.00 0.00 0.41 -0.95 0.00 0.00 178.83 178.11 1ka8 n GLY 82 N -0.18 0.33 3.69 3.46 0.00 -0.12 -5.00 105.19 107.37 1ka8 n GLY 82 Ca 0.01 -2.27 -0.42 0.00 0.00 0.00 0.00 46.02 43.34 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 -0.19 3.44 -0.08 -0.61 1.01 -1.26 -2.18 121.20 121.32 1ka8 s ILE 83 Ca 0.00 0.88 0.01 0.00 0.00 0.00 0.00 60.65 61.54 1ka8 s ILE 83 Cb 0.00 -3.57 -0.03 0.00 0.01 0.00 0.00 42.46 38.88 1ka8 s ILE 83 CO 0.00 0.01 -0.10 -1.58 0.00 0.00 0.00 174.94 173.27 1ka8 s GLN 84 N 2.29 2.84 0.58 2.79 0.74 0.45 -1.76 119.66 127.59 1ka8 s GLN 84 Ca 0.67 -0.61 0.08 0.00 0.05 0.00 0.00 55.36 55.54 1ka8 s GLN 84 Cb -0.35 -2.55 0.09 0.00 1.10 0.00 0.00 33.01 31.29 1ka8 s GLN 84 CO 0.29 0.55 0.80 0.99 -0.55 0.00 0.00 175.29 177.37 1ka8 s THR 85 N -0.51 2.24 -0.36 -0.34 2.01 0.12 -1.30 115.64 117.50 1ka8 s THR 85 Ca 0.07 -0.92 0.06 0.00 0.31 0.00 0.00 61.69 61.21 1ka8 s THR 85 Cb -0.12 -2.32 0.48 0.00 0.01 0.00 0.00 72.50 70.55 1ka8 s THR 85 CO 0.02 0.00 1.46 -0.46 -0.69 0.00 0.00 174.62 174.95 1ka8 n ASN 86 N -2.31 4.31 -4.40 3.53 6.94 -0.79 0.76 115.26 123.31 1ka8 n ASN 86 Ca 0.15 -3.78 -0.30 0.00 -0.02 0.00 0.00 54.58 50.63 1ka8 n ASN 86 Cb 0.61 -0.58 -0.13 0.00 -2.36 0.00 0.00 39.78 37.31 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 -3.49 2.36 0.05 -4.53 1.43 -1.26 0.67 118.68 113.90 1ka8 s LEU 87 Ca 0.51 -0.64 -0.02 0.00 -1.03 0.00 0.00 54.13 52.94 1ka8 s LEU 87 Cb 0.43 -1.32 -0.03 0.00 0.03 0.00 0.00 46.19 45.30 1ka8 s LEU 87 CO 0.01 0.21 0.01 0.42 0.23 0.00 0.00 176.35 177.23 1ka8 s THR 88 N -0.98 0.18 0.10 5.49 -4.23 0.09 -0.21 115.64 116.08 1ka8 s THR 88 Ca 0.14 -1.50 -0.30 0.00 -1.18 0.00 0.00 61.69 58.85 1ka8 s THR 88 Cb -0.10 -1.21 -0.06 0.00 1.34 0.00 0.00 72.50 72.47 1ka8 s THR 88 CO 0.05 -0.83 1.15 -0.76 -0.54 0.00 0.00 174.62 173.70 1ka8 s LEU 89 N -2.56 4.41 0.93 4.79 1.43 -1.26 -0.14 118.68 126.28 1ka8 s LEU 89 Ca 0.01 2.03 -0.11 0.00 -1.03 0.00 0.00 54.13 55.03 1ka8 s LEU 89 Cb 0.03 -3.59 0.15 0.00 0.03 0.00 0.00 46.19 42.82 1ka8 s LEU 89 CO -0.08 -0.37 1.09 -0.54 0.23 0.00 0.00 176.35 176.68 1ka8 s LYS 90 N 0.51 0.96 0.31 1.70 1.02 0.49 -4.86 119.74 119.88 1ka8 s LYS 90 Ca 0.55 0.93 0.06 0.00 0.02 0.00 0.00 55.97 57.53 1ka8 s LYS 90 Cb -0.29 -1.77 0.51 0.00 -0.52 0.00 0.00 37.83 35.77 1ka8 s LYS 90 CO 0.31 -2.48 1.75 1.49 -0.92 0.00 0.00 175.35 175.51 1ka8 h GLU 91 N -1.73 0.31 -0.04 1.68 4.57 -1.96 -2.56 114.58 114.85 1ka8 h GLU 91 Ca -0.50 -0.12 0.01 0.00 -1.18 0.00 0.00 59.36 57.57 1ka8 h GLU 91 Cb 1.29 -0.02 -0.00 0.00 -0.16 0.00 0.00 28.75 29.86 1ka8 h GLU 91 CO 0.52 0.59 0.09 1.05 -1.18 0.00 0.00 179.01 180.08 1ka8 h GLU 92 N 0.27 0.00 -0.51 1.92 9.09 -1.95 -1.79 114.58 121.62 1ka8 h GLU 92 Ca 0.04 0.00 0.05 0.00 0.05 0.00 0.00 59.36 59.50 1ka8 h GLU 92 Cb 0.67 0.00 -0.05 0.00 -1.65 0.00 0.00 28.75 27.73 1ka8 h GLU 92 CO 0.05 0.00 0.25 0.77 0.05 0.00 0.00 179.01 180.13 1ka8 h SER 93 N 0.00 0.35 -0.72 3.06 0.02 -1.79 -1.29 113.55 113.18 1ka8 h SER 93 Ca 0.02 0.03 0.13 0.00 -0.84 0.00 0.00 61.79 61.13 1ka8 h SER 93 Cb 0.20 -0.03 -0.09 0.00 0.14 0.00 0.00 62.40 62.62 1ka8 h SER 93 CO -0.00 0.24 0.27 1.88 -1.14 0.00 0.00 176.83 178.08 1ka8 h TYR 94 N 0.48 0.45 0.07 3.45 -1.99 -1.49 -1.81 116.97 116.14 1ka8 h TYR 94 Ca 0.23 0.04 -0.29 0.00 2.00 0.00 0.00 58.73 60.70 1ka8 h TYR 94 Cb 0.15 -0.09 -0.02 0.00 2.00 0.00 0.00 36.73 38.77 1ka8 h TYR 94 CO -0.11 0.06 -1.53 0.78 -0.00 0.00 0.00 178.16 177.36 1ka8 h GLY 95 N 0.42 0.16 0.47 3.88 0.00 -1.65 -3.39 103.07 102.96 1ka8 h GLY 95 Ca 0.39 -0.42 -0.02 0.00 0.00 0.00 0.00 47.33 47.27 1ka8 h GLY 95 CO -0.39 0.37 -0.23 -0.55 0.00 0.00 0.00 176.54 175.74 1ka8 h ASP 96 N 0.04 -0.54 0.00 0.19 5.19 -0.92 -3.45 116.42 116.93 1ka8 h ASP 96 Ca -0.23 0.02 0.00 0.00 -0.62 0.00 0.00 57.03 56.20 1ka8 h ASP 96 Cb 1.98 0.14 0.00 0.00 0.18 0.00 0.00 39.33 41.63 1ka8 h ASP 96 CO 0.13 -0.19 -0.33 -2.67 -3.12 0.00 0.00 179.24 173.06 1ka8 n TRP 97 N -4.79 0.00 -1.69 4.55 4.27 -0.78 -5.06 117.44 113.95 1ka8 n TRP 97 Ca -0.08 0.00 -0.51 0.00 -3.89 0.00 0.00 57.50 53.02 1ka8 n TRP 97 Cb 0.25 0.00 -0.05 0.00 -1.36 0.00 0.00 31.31 30.15 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 -0.77 3.13 -4.63 5.67 7.94 -0.75 -4.83 117.00 122.76 1ka8 n LEU 98 Ca 0.00 1.01 -0.39 0.00 -1.11 0.00 0.00 56.01 55.52 1ka8 n LEU 98 Cb 0.09 -1.31 0.04 0.00 0.53 0.00 0.00 43.42 42.77 1ka8 n LEU 98 CO 0.00 -0.17 0.63 -2.65 -1.11 0.00 0.00 177.39 174.08 1ka8 n PRO 99 N 6.16 1.17 0.00 1.96 -0.02 -1.26 -4.86 135.00 138.14 1ka8 n PRO 99 Ca 0.23 0.44 0.10 0.00 -2.02 0.00 0.00 63.50 62.25 1ka8 n PRO 99 Cb 0.25 -2.20 0.09 0.00 -0.02 0.00 0.00 33.50 31.61 1ka8 n PRO 99 CO 0.00 0.00 0.00 1.17 1.98 0.00 0.00 175.50 178.65