#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ka8 h ALA 2 N 0.00 0.67 -4.88 -1.67 0.00 -2.07 -3.48 119.26 107.83 1ka8 h ALA 2 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 54.91 54.69 1ka8 h ALA 2 Cb 0.00 0.00 0.15 0.00 0.00 0.00 0.00 17.79 17.94 1ka8 h ALA 2 CO 0.00 0.00 -0.64 -3.47 0.00 0.00 0.00 179.25 175.14 1ka8 n ASP 3 N -2.36 -4.05 -0.22 0.00 2.03 -1.26 -4.91 116.55 105.78 1ka8 n ASP 3 Ca 0.03 -0.52 -0.03 0.00 0.52 0.00 0.00 54.79 54.79 1ka8 n ASP 3 Cb 0.47 -4.14 0.08 0.00 -0.72 0.00 0.00 41.12 36.80 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 -1.12 0.69 -0.77 -0.67 0.13 -2.00 -2.31 132.00 125.95 1ka8 h PRO 4 Ca -0.47 -0.04 0.16 0.00 -0.87 0.00 0.00 66.00 64.79 1ka8 h PRO 4 Cb 1.25 -0.15 -0.11 0.00 0.13 0.00 0.00 31.00 32.12 1ka8 h PRO 4 CO 0.36 0.45 0.24 1.15 -0.23 0.00 0.00 178.00 179.98 1ka8 h THR 5 N 0.71 0.54 -0.39 1.56 2.02 -2.00 0.10 112.91 115.46 1ka8 h THR 5 Ca 0.27 -0.11 -0.01 0.00 0.77 0.00 0.00 66.41 67.33 1ka8 h THR 5 Cb 0.10 0.18 -0.02 0.00 -1.74 0.00 0.00 68.15 66.67 1ka8 h THR 5 CO -0.14 0.06 0.21 0.15 0.37 0.00 0.00 175.52 176.17 1ka8 h PHE 6 N 0.33 0.53 -0.74 3.16 3.57 -1.80 -2.36 116.94 119.63 1ka8 h PHE 6 Ca 0.44 -0.01 0.03 0.00 3.53 0.00 0.00 57.97 61.95 1ka8 h PHE 6 Cb 0.74 -0.17 -0.04 0.00 2.79 0.00 0.00 35.95 39.27 1ka8 h PHE 6 CO -0.22 0.41 0.47 -0.44 -2.23 0.00 0.00 178.31 176.30 1ka8 h ASP 7 N 0.50 0.78 -0.20 0.41 3.32 -0.78 -2.05 116.42 118.40 1ka8 h ASP 7 Ca 0.14 -0.00 0.05 0.00 0.02 0.00 0.00 57.03 57.23 1ka8 h ASP 7 Cb 0.05 -0.17 -0.05 0.00 0.22 0.00 0.00 39.33 39.38 1ka8 h ASP 7 CO -0.02 0.54 -0.13 0.15 -1.72 0.00 0.00 179.24 178.05 1ka8 h PHE 8 N 0.92 -0.33 0.00 4.55 3.57 -0.86 0.41 116.94 125.20 1ka8 h PHE 8 Ca 0.29 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.82 1ka8 h PHE 8 Cb 0.00 0.18 0.00 0.00 2.79 0.00 0.00 35.95 38.92 1ka8 h PHE 8 CO -0.03 -0.20 0.18 -0.89 -2.23 0.00 0.00 178.31 175.14 1ka8 n ILE 9 N -5.29 0.89 0.45 1.41 2.08 -0.80 0.50 119.36 118.60 1ka8 n ILE 9 Ca -0.02 0.70 0.13 0.00 0.56 0.00 0.00 62.75 64.12 1ka8 n ILE 9 Cb 0.21 -1.70 0.39 0.00 -0.75 0.00 0.00 39.64 37.79 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 -2.26 7.39 0.00 0.15 -2.99 103.07 105.36 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 -2.56 1.03 -4.47 5.60 4.02 0.18 -4.93 117.16 116.03 1ka8 n TYR 11 Ca 0.04 -0.40 -0.31 0.00 -0.01 0.00 0.00 57.90 57.21 1ka8 n TYR 11 Cb 0.41 -0.20 -0.11 0.00 -0.02 0.00 0.00 39.34 39.42 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 -1.43 2.98 0.06 7.72 1.43 -1.13 -0.41 118.68 127.90 1ka8 s LEU 12 Ca 0.34 -0.28 0.06 0.00 -1.03 0.00 0.00 54.13 53.23 1ka8 s LEU 12 Cb 0.22 -1.74 -0.03 0.00 0.03 0.00 0.00 46.19 44.68 1ka8 s LEU 12 CO 0.16 0.25 -0.17 -1.61 0.23 0.00 0.00 176.35 175.21 1ka8 s GLU 13 N -1.59 1.04 0.24 1.70 2.02 0.26 -4.84 118.70 117.53 1ka8 s GLU 13 Ca 0.17 -0.94 -0.04 0.00 0.02 0.00 0.00 54.97 54.18 1ka8 s GLU 13 Cb -0.11 -1.13 -0.05 0.00 0.10 0.00 0.00 34.13 32.94 1ka8 s GLU 13 CO 0.08 0.27 0.49 0.95 0.02 0.00 0.00 175.26 177.07 1ka8 s THR 14 N -1.02 5.08 0.16 3.63 -4.23 -1.26 -0.60 115.64 117.41 1ka8 s THR 14 Ca 0.03 -0.03 0.08 0.00 -1.18 0.00 0.00 61.69 60.59 1ka8 s THR 14 Cb -0.09 -3.71 -0.04 0.00 1.34 0.00 0.00 72.50 70.00 1ka8 s THR 14 CO 0.02 -0.22 -0.08 -0.76 -0.54 0.00 0.00 174.62 173.04 1ka8 s LEU 15 N -3.33 3.03 0.66 4.79 1.43 0.26 -4.90 118.68 120.63 1ka8 s LEU 15 Ca 0.42 -0.52 0.23 0.00 -1.03 0.00 0.00 54.13 53.23 1ka8 s LEU 15 Cb -0.11 -1.73 1.23 0.00 0.03 0.00 0.00 46.19 45.61 1ka8 s LEU 15 CO 0.28 0.12 1.69 -0.65 0.23 0.00 0.00 176.35 178.02 1ka8 h PRO 16 N 3.02 0.00 -3.01 1.29 0.11 -2.00 -3.42 132.00 127.98 1ka8 h PRO 16 Ca -0.47 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 65.60 1ka8 h PRO 16 Cb 1.20 0.00 -0.13 0.00 0.11 0.00 0.00 31.00 32.17 1ka8 h PRO 16 CO 0.54 0.00 0.10 1.14 -0.21 0.00 0.00 178.00 179.57 1ka8 s GLN 17 N -4.08 1.17 -0.39 1.05 0.00 -1.26 -5.06 119.66 111.09 1ka8 s GLN 17 Ca -0.03 -0.46 -0.28 0.00 -0.00 0.00 0.00 55.36 54.60 1ka8 s GLN 17 Cb 0.07 0.53 -0.29 0.00 0.00 0.00 0.00 33.01 33.32 1ka8 s GLN 17 CO 0.21 -0.48 1.76 -2.37 0.00 0.00 0.00 175.29 174.41 1ka8 n THR 18 N -0.13 0.57 -0.57 3.63 5.66 -1.26 -4.07 114.28 118.10 1ka8 n THR 18 Ca -0.17 -0.52 0.00 0.00 -3.05 0.00 0.00 64.05 60.31 1ka8 n THR 18 Cb 0.63 -2.09 0.00 0.00 -1.55 0.00 0.00 70.33 67.32 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 10.20 0.71 -2.23 1.09 3.41 -0.98 -4.78 113.62 121.05 1ka8 n SER 19 Ca 0.47 -1.28 0.00 0.00 -0.26 0.00 0.00 58.87 57.80 1ka8 n SER 19 Cb 0.42 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.37 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 -0.14 0.48 3.65 5.00 0.00 0.40 -4.96 105.19 109.62 1ka8 n GLY 20 Ca 0.00 -1.40 -0.31 0.00 0.00 0.00 0.00 46.02 44.32 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 0.76 -0.09 1.61 -1.94 0.86 -4.35 119.30 116.15 1ka8 s MET 21 Ca 0.00 1.46 -0.05 0.00 -1.71 0.00 0.00 55.69 55.38 1ka8 s MET 21 Cb 0.00 -1.71 -0.04 0.00 2.01 0.00 0.00 34.83 35.10 1ka8 s MET 21 CO 0.00 -2.77 0.12 0.71 -0.01 0.00 0.00 175.02 173.06 1ka8 s TYR 22 N -2.63 3.50 -1.36 -0.03 1.51 -0.07 0.55 117.35 118.82 1ka8 s TYR 22 Ca 0.67 0.43 -0.16 0.00 -1.01 0.00 0.00 57.07 57.00 1ka8 s TYR 22 Cb -0.23 -1.89 0.06 0.00 -0.11 0.00 0.00 41.96 39.79 1ka8 s TYR 22 CO 0.59 0.67 1.93 -0.12 -1.11 0.00 0.00 175.55 177.51 1ka8 n MET 23 N 1.83 3.05 0.00 -0.62 0.00 -0.66 0.83 117.12 121.55 1ka8 n MET 23 Ca -0.18 -3.01 0.00 0.00 -0.00 0.00 0.00 57.70 54.51 1ka8 n MET 23 Cb 0.54 -3.42 0.00 0.00 0.00 0.00 0.00 33.22 30.35 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 4.89 -2.00 3.68 -5.12 0.00 -1.26 -4.75 105.19 100.63 1ka8 n GLY 24 Ca 0.50 -0.60 -0.07 0.00 0.00 0.00 0.00 46.02 45.85 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 -2.38 -0.31 0.54 1.61 2.20 -1.26 -4.80 114.94 110.55 1ka8 s ASN 25 Ca 0.00 -0.32 0.23 0.00 -0.94 0.00 0.00 52.86 51.83 1ka8 s ASN 25 Cb 0.00 0.56 1.51 0.00 -2.00 0.00 0.00 41.25 41.32 1ka8 s ASN 25 CO 0.00 -1.00 2.18 0.00 -2.94 0.00 0.00 177.10 175.34 1ka8 h ALA 26 N 2.00 1.70 -0.25 3.54 0.00 -1.97 -3.11 119.26 121.17 1ka8 h ALA 26 Ca -0.24 -0.03 -0.06 0.00 0.00 0.00 0.00 54.91 54.58 1ka8 h ALA 26 Cb 1.25 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.03 1ka8 h ALA 26 CO 0.28 0.04 -0.08 1.03 0.00 0.00 0.00 179.25 180.51 1ka8 h SER 27 N 0.00 0.51 -0.85 0.00 0.87 -2.04 -3.42 113.55 108.62 1ka8 h SER 27 Ca -0.00 -0.38 -0.62 0.00 -1.23 0.00 0.00 61.79 59.56 1ka8 h SER 27 Cb 0.06 -0.14 -0.03 0.00 -0.44 0.00 0.00 62.40 61.85 1ka8 h SER 27 CO 0.00 0.77 1.50 -0.38 -0.53 0.00 0.00 176.83 178.20 1ka8 n ILE 28 N -4.52 0.09 0.00 2.23 5.41 -1.18 -4.90 119.36 116.49 1ka8 n ILE 28 Ca -0.04 -0.26 0.00 0.00 1.00 0.00 0.00 62.75 63.45 1ka8 n ILE 28 Cb 0.32 -1.48 0.00 0.00 -0.71 0.00 0.00 39.64 37.77 1ka8 n ILE 28 CO 0.00 0.00 0.00 -0.38 0.00 0.00 0.00 176.55 176.17 1ka8 n ILE 29 N 7.29 0.00 -0.90 1.39 5.41 -1.26 -4.45 119.36 126.84 1ka8 n ILE 29 Ca 0.47 0.05 -0.31 0.00 1.00 0.00 0.00 62.75 63.96 1ka8 n ILE 29 Cb 0.21 -0.44 -0.09 0.00 -0.71 0.00 0.00 39.64 38.61 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 -1.17 0.38 -0.02 -1.26 -4.64 135.00 128.29 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 -0.96 0.12 0.00 -0.02 0.00 0.00 33.50 32.64 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 5.20 0.27 -3.43 -0.52 5.12 -1.26 -4.99 116.66 117.05 1ka8 n ARG 31 Ca 0.40 0.17 -0.28 0.00 -1.93 0.00 0.00 57.85 56.21 1ka8 n ARG 31 Cb 0.00 -2.42 -0.11 0.00 -1.16 0.00 0.00 32.46 28.78 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 -2.02 2.32 0.57 0.55 3.84 -1.26 -5.00 114.94 113.94 1ka8 s ASN 32 Ca 0.74 -2.44 0.26 0.00 0.21 0.00 0.00 52.86 51.63 1ka8 s ASN 32 Cb -0.30 -0.33 1.67 0.00 -0.55 0.00 0.00 41.25 41.74 1ka8 s ASN 32 CO 0.50 -0.26 2.23 1.88 -2.79 0.00 0.00 177.10 178.66 1ka8 h TYR 33 N 6.55 0.00 0.00 0.43 0.99 -1.86 -1.12 116.97 121.96 1ka8 h TYR 33 Ca 0.13 0.00 -0.06 0.00 2.00 0.00 0.00 58.73 60.80 1ka8 h TYR 33 Cb 0.96 0.00 -0.01 0.00 1.00 0.00 0.00 36.73 38.68 1ka8 h TYR 33 CO 0.37 0.00 -1.05 0.00 -0.00 0.00 0.00 178.16 177.49 1ka8 h ARG 34 N 0.00 0.00 0.05 4.88 3.08 -1.95 -3.34 114.38 117.10 1ka8 h ARG 34 Ca -0.00 0.00 -0.33 0.00 0.07 0.00 0.00 59.98 59.72 1ka8 h ARG 34 Cb 0.01 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.02 1ka8 h ARG 34 CO 0.00 0.12 -1.83 1.17 -1.07 0.00 0.00 179.97 178.35 1ka8 n LYS 35 N -2.80 0.66 -3.93 0.04 4.81 -0.94 -4.89 118.16 111.12 1ka8 n LYS 35 Ca -0.03 0.37 -0.35 0.00 -0.87 0.00 0.00 58.31 57.43 1ka8 n LYS 35 Cb 0.65 -1.68 -0.11 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 -2.48 3.13 0.17 5.64 1.51 -0.47 -0.89 117.35 123.97 1ka8 s TYR 36 Ca -0.28 -0.22 -0.15 0.00 -1.01 0.00 0.00 57.07 55.41 1ka8 s TYR 36 Cb 0.07 -2.15 0.13 0.00 -0.11 0.00 0.00 41.96 39.90 1ka8 s TYR 36 CO 0.66 -0.14 1.70 1.25 -1.11 0.00 0.00 175.55 177.91 1ka8 h LEU 37 N 7.52 -0.13 -0.91 -1.29 6.46 0.12 0.60 115.31 127.68 1ka8 h LEU 37 Ca -0.37 0.09 0.02 0.00 -0.12 0.00 0.00 57.88 57.51 1ka8 h LEU 37 Cb 1.18 0.15 -0.05 0.00 -0.73 0.00 0.00 40.66 41.21 1ka8 h LEU 37 CO 0.62 -0.03 0.60 0.22 -0.62 0.00 0.00 178.44 179.23 1ka8 h TYR 38 N 0.13 1.13 -0.59 1.25 3.20 -1.87 0.82 116.97 121.03 1ka8 h TYR 38 Ca 0.21 0.03 -0.07 0.00 3.14 0.00 0.00 58.73 62.03 1ka8 h TYR 38 Cb 0.29 -0.38 -0.02 0.00 1.54 0.00 0.00 36.73 38.16 1ka8 h TYR 38 CO -0.26 0.68 0.08 0.45 -1.64 0.00 0.00 178.16 177.47 1ka8 h HIS 39 N 1.19 1.06 -0.38 -3.82 3.86 -1.55 -0.81 115.15 114.69 1ka8 h HIS 39 Ca 0.35 -0.15 0.04 0.00 -1.16 0.00 0.00 60.37 59.45 1ka8 h HIS 39 Cb -0.07 -0.29 -0.04 0.00 1.06 0.00 0.00 27.41 28.07 1ka8 h HIS 39 CO -0.01 0.92 0.15 0.00 0.86 0.00 0.00 177.93 179.85 1ka8 h ALA 40 N 1.01 0.46 -0.01 2.45 0.00 -0.19 -0.98 119.26 122.00 1ka8 h ALA 40 Ca 0.18 0.04 0.03 0.00 0.00 0.00 0.00 54.91 55.16 1ka8 h ALA 40 Cb 0.45 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.19 1ka8 h ALA 40 CO 0.02 -0.23 -0.33 -0.92 0.00 0.00 0.00 179.25 177.78 1ka8 h TYR 41 N 0.32 -0.92 -0.64 0.00 3.20 -0.21 -1.00 116.97 117.72 1ka8 h TYR 41 Ca 0.17 0.03 0.08 0.00 3.14 0.00 0.00 58.73 62.16 1ka8 h TYR 41 Cb 0.13 0.41 -0.07 0.00 1.54 0.00 0.00 36.73 38.74 1ka8 h TYR 41 CO -0.13 -0.42 0.29 -0.07 -1.64 0.00 0.00 178.16 176.19 1ka8 h LEU 42 N -0.48 0.36 -0.88 2.82 3.38 -0.82 -0.89 115.31 118.80 1ka8 h LEU 42 Ca 0.06 0.06 0.08 0.00 0.09 0.00 0.00 57.88 58.17 1ka8 h LEU 42 Cb 0.57 0.01 -0.07 0.00 0.09 0.00 0.00 40.66 41.26 1ka8 h LEU 42 CO -0.28 0.22 0.54 0.00 0.09 0.00 0.00 178.44 179.01 1ka8 h ALA 43 N 1.40 1.23 0.70 1.53 0.00 -0.42 -0.71 119.26 122.98 1ka8 h ALA 43 Ca 0.31 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 55.19 1ka8 h ALA 43 Cb 0.33 -0.21 0.01 0.00 0.00 0.00 0.00 17.79 17.92 1ka8 h ALA 43 CO -0.26 0.24 -0.33 -0.92 0.00 0.00 0.00 179.25 177.97 1ka8 h TYR 44 N 0.94 -0.87 -0.40 0.00 3.20 0.08 0.46 116.97 120.38 1ka8 h TYR 44 Ca 0.40 -0.02 0.08 0.00 3.14 0.00 0.00 58.73 62.33 1ka8 h TYR 44 Cb 0.26 0.29 -0.09 0.00 1.54 0.00 0.00 36.73 38.72 1ka8 h TYR 44 CO -0.03 -0.51 -0.30 0.52 -1.64 0.00 0.00 178.16 176.20 1ka8 h MET 45 N -1.14 -0.22 -0.68 1.82 2.86 -1.06 0.60 114.93 117.11 1ka8 h MET 45 Ca -0.10 0.01 0.07 0.00 -2.06 0.00 0.00 59.70 57.63 1ka8 h MET 45 Cb 0.74 0.05 -0.06 0.00 0.06 0.00 0.00 31.60 32.39 1ka8 h MET 45 CO 0.16 -0.15 0.36 1.49 1.06 0.00 0.00 176.91 179.83 1ka8 h GLU 46 N -0.23 0.63 0.00 1.72 4.22 -1.12 0.11 114.58 119.91 1ka8 h GLU 46 Ca 0.18 -0.04 -0.01 0.00 0.08 0.00 0.00 59.36 59.57 1ka8 h GLU 46 Cb 0.52 -0.14 -0.00 0.00 0.50 0.00 0.00 28.75 29.63 1ka8 h GLU 46 CO -0.53 0.41 -0.05 0.00 -2.18 0.00 0.00 179.01 176.67 1ka8 h ALA 47 N 1.38 1.63 -0.44 2.92 0.00 0.86 -1.93 119.26 123.69 1ka8 h ALA 47 Ca 0.32 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.18 1ka8 h ALA 47 Cb 0.26 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 1ka8 h ALA 47 CO -0.22 0.06 0.00 0.09 0.00 0.00 0.00 179.25 179.19 1ka8 n ASN 48 N -4.06 4.92 -1.02 0.00 4.13 0.30 -4.97 115.26 114.55 1ka8 n ASN 48 Ca -0.03 -2.98 -0.07 0.00 1.68 0.00 0.00 54.58 53.18 1ka8 n ASN 48 Cb 0.13 -0.63 0.01 0.00 -1.54 0.00 0.00 39.78 37.75 1ka8 n ASN 48 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1ka8 n GLY 49 N 0.10 0.18 3.36 7.41 0.00 -0.72 -5.03 105.19 110.49 1ka8 n GLY 49 Ca 0.25 -0.52 -0.35 0.00 0.00 0.00 0.00 46.02 45.40 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 -2.57 2.96 -0.17 1.61 1.51 -0.74 -4.95 117.35 115.00 1ka8 s TYR 50 Ca 0.06 -0.74 0.19 0.00 -1.01 0.00 0.00 57.07 55.56 1ka8 s TYR 50 Cb -0.03 -2.05 -0.07 0.00 -0.11 0.00 0.00 41.96 39.70 1ka8 s TYR 50 CO 0.07 -0.40 0.94 0.00 -1.11 0.00 0.00 175.55 175.06 1ka8 h ARG 51 N 7.68 0.00 -4.59 -0.62 -0.00 -1.96 -3.35 114.38 111.55 1ka8 h ARG 51 Ca -0.37 0.00 -0.71 0.00 -0.50 0.00 0.00 59.98 58.40 1ka8 h ARG 51 Cb 1.17 0.00 -0.25 0.00 0.00 0.00 0.00 29.97 30.89 1ka8 h ARG 51 CO 0.60 0.20 -0.52 -0.80 0.00 0.00 0.00 179.97 179.44 1ka8 s ASN 52 N -5.68 5.67 0.14 7.04 0.01 -1.26 -5.08 114.94 115.77 1ka8 s ASN 52 Ca -0.02 -1.07 0.08 0.00 -0.71 0.00 0.00 52.86 51.15 1ka8 s ASN 52 Cb 0.09 -2.00 -0.04 0.00 0.41 0.00 0.00 41.25 39.71 1ka8 s ASN 52 CO 0.80 -0.39 -0.13 0.68 -1.51 0.00 0.00 177.10 176.55 1ka8 s VAL 53 N 1.52 3.12 0.44 1.60 -7.23 -1.26 -5.11 120.40 113.48 1ka8 s VAL 53 Ca 0.01 -1.49 -0.25 0.00 -1.81 0.00 0.00 61.98 58.44 1ka8 s VAL 53 Cb -0.20 -2.48 -0.08 0.00 0.56 0.00 0.00 36.38 34.18 1ka8 s VAL 53 CO 0.06 0.03 1.39 -0.76 -0.31 0.00 0.00 175.10 175.50 1ka8 s LEU 54 N -2.41 4.14 0.95 1.32 1.43 -1.26 -4.98 118.68 117.87 1ka8 s LEU 54 Ca 0.21 2.83 -0.12 0.00 -1.03 0.00 0.00 54.13 56.03 1ka8 s LEU 54 Cb -0.10 -3.94 0.16 0.00 0.03 0.00 0.00 46.19 42.35 1ka8 s LEU 54 CO 0.13 -1.09 1.10 -0.94 0.23 0.00 0.00 176.35 175.78 1ka8 s SER 55 N -0.59 3.03 0.11 2.29 1.04 -1.26 -4.64 113.70 113.68 1ka8 s SER 55 Ca 0.60 1.24 -0.21 0.00 0.48 0.00 0.00 55.95 58.06 1ka8 s SER 55 Cb -0.42 -1.90 -0.08 0.00 0.10 0.00 0.00 66.02 63.73 1ka8 s SER 55 CO 0.54 -2.88 1.73 0.25 0.98 0.00 0.00 173.24 173.85 1ka8 h LEU 56 N -1.72 -0.07 -0.20 2.42 6.46 -1.98 0.50 115.31 120.72 1ka8 h LEU 56 Ca -0.52 0.03 0.05 0.00 -0.12 0.00 0.00 57.88 57.32 1ka8 h LEU 56 Cb 1.32 0.06 -0.06 0.00 -0.73 0.00 0.00 40.66 41.24 1ka8 h LEU 56 CO 0.57 -0.02 -0.20 0.07 -0.62 0.00 0.00 178.44 178.25 1ka8 h LYS 57 N 0.03 -0.21 -0.09 1.25 2.10 -1.99 0.66 116.57 118.32 1ka8 h LYS 57 Ca 0.06 0.01 -0.00 0.00 -2.00 0.00 0.00 60.65 58.72 1ka8 h LYS 57 Cb 0.08 0.05 -0.00 0.00 -0.90 0.00 0.00 32.23 31.45 1ka8 h LYS 57 CO -0.11 -0.14 0.04 0.52 -2.00 0.00 0.00 179.45 177.77 1ka8 h MET 58 N -0.21 0.14 -0.46 0.07 2.86 -1.83 -2.00 114.93 113.49 1ka8 h MET 58 Ca 0.12 -0.02 0.05 0.00 -2.06 0.00 0.00 59.70 57.79 1ka8 h MET 58 Cb 0.40 -0.02 -0.05 0.00 0.06 0.00 0.00 31.60 31.99 1ka8 h MET 58 CO -0.32 0.24 0.19 0.35 1.06 0.00 0.00 176.91 178.42 1ka8 h PHE 59 N 0.01 0.33 -0.24 -0.22 3.57 0.46 -1.69 116.94 119.15 1ka8 h PHE 59 Ca 0.03 0.02 0.06 0.00 3.53 0.00 0.00 57.97 61.61 1ka8 h PHE 59 Cb 0.15 -0.08 -0.06 0.00 2.79 0.00 0.00 35.95 38.75 1ka8 h PHE 59 CO -0.02 0.14 -0.15 0.78 -2.23 0.00 0.00 178.31 176.82 1ka8 h GLY 60 N 0.37 0.03 0.70 2.40 0.00 0.56 -0.63 103.07 106.51 1ka8 h GLY 60 Ca 0.21 0.19 0.05 0.00 0.00 0.00 0.00 47.33 47.78 1ka8 h GLY 60 CO -0.19 -0.16 0.29 1.41 0.00 0.00 0.00 176.54 177.88 1ka8 h LEU 61 N -0.13 0.41 -0.39 3.11 4.07 -0.78 -3.01 115.31 118.59 1ka8 h LEU 61 Ca 0.13 0.03 -0.07 0.00 0.08 0.00 0.00 57.88 58.06 1ka8 h LEU 61 Cb 0.34 -0.05 -0.01 0.00 1.08 0.00 0.00 40.66 42.02 1ka8 h LEU 61 CO -0.33 0.28 -0.02 1.23 -1.08 0.00 0.00 178.44 178.52 1ka8 h GLY 62 N 0.55 0.75 -0.10 0.83 0.00 -0.92 -3.36 103.07 100.82 1ka8 h GLY 62 Ca 0.25 -0.57 0.01 0.00 0.00 0.00 0.00 47.33 47.02 1ka8 h GLY 62 CO -0.17 0.52 -0.06 -0.10 0.00 0.00 0.00 176.54 176.74 1ka8 n LEU 63 N -4.44 -0.10 -0.32 3.11 0.00 -0.28 -0.25 117.00 114.72 1ka8 n LEU 63 Ca -0.01 0.70 0.13 0.00 0.00 0.00 0.00 56.01 56.82 1ka8 n LEU 63 Cb 0.30 -0.29 0.31 0.00 0.00 0.00 0.00 43.42 43.74 1ka8 n LEU 63 CO 0.41 -0.40 1.11 1.55 0.00 0.00 0.00 177.39 180.05 1ka8 h PRO 64 N 0.00 0.54 0.65 1.96 0.13 -1.72 -1.07 132.00 132.49 1ka8 h PRO 64 Ca 0.02 -0.03 -0.03 0.00 -0.87 0.00 0.00 66.00 65.08 1ka8 h PRO 64 Cb 0.04 -0.12 0.01 0.00 0.13 0.00 0.00 31.00 31.05 1ka8 h PRO 64 CO -0.09 0.36 -0.31 0.28 -0.23 0.00 0.00 178.00 178.00 1ka8 h VAL 65 N 0.55 0.18 -0.62 1.56 2.07 -0.80 -2.03 116.25 117.16 1ka8 h VAL 65 Ca 0.56 -0.30 0.09 0.00 0.82 0.00 0.00 66.70 67.87 1ka8 h VAL 65 Cb 0.97 0.24 -0.04 0.00 -1.52 0.00 0.00 31.29 30.94 1ka8 h VAL 65 CO -0.45 0.02 0.41 0.24 0.02 0.00 0.00 177.57 177.81 1ka8 h MET 66 N -1.13 0.47 -0.30 1.57 2.86 -0.93 -0.74 114.93 116.73 1ka8 h MET 66 Ca -0.09 -0.03 -0.03 0.00 -2.06 0.00 0.00 59.70 57.49 1ka8 h MET 66 Cb 0.71 -0.11 -0.01 0.00 0.06 0.00 0.00 31.60 32.25 1ka8 h MET 66 CO 0.15 0.31 0.06 -0.07 1.06 0.00 0.00 176.91 178.41 1ka8 h LEU 67 N 0.48 0.47 -1.48 1.22 3.38 -1.17 -1.96 115.31 116.25 1ka8 h LEU 67 Ca 0.28 -0.25 0.00 0.00 0.09 0.00 0.00 57.88 58.00 1ka8 h LEU 67 Cb 0.47 -0.12 -0.03 0.00 0.09 0.00 0.00 40.66 41.07 1ka8 h LEU 67 CO -0.08 0.60 0.32 0.50 0.09 0.00 0.00 178.44 179.87 1ka8 h LYS 68 N 0.32 0.67 -0.73 1.13 3.64 -0.45 0.84 116.57 121.99 1ka8 h LYS 68 Ca 0.09 -0.05 0.07 0.00 -1.27 0.00 0.00 60.65 59.50 1ka8 h LYS 68 Cb 0.33 -0.15 -0.05 0.00 -0.41 0.00 0.00 32.23 31.95 1ka8 h LYS 68 CO 0.00 0.45 0.48 0.93 -2.27 0.00 0.00 179.45 179.05 1ka8 h GLU 69 N 0.69 0.71 -0.08 1.90 4.39 -0.48 0.40 114.58 122.11 1ka8 h GLU 69 Ca 0.18 -0.04 0.00 0.00 0.34 0.00 0.00 59.36 59.84 1ka8 h GLU 69 Cb -0.06 -0.16 0.00 0.00 -0.10 0.00 0.00 28.75 28.43 1ka8 h GLU 69 CO -0.04 0.47 0.00 0.66 -1.16 0.00 0.00 179.01 178.94 1ka8 n TYR 70 N -4.48 0.10 -2.09 4.33 4.02 0.11 -4.93 117.16 114.22 1ka8 n TYR 70 Ca 0.11 -0.05 -0.03 0.00 -0.01 0.00 0.00 57.90 57.92 1ka8 n TYR 70 Cb 0.25 0.00 -0.00 0.00 -0.02 0.00 0.00 39.34 39.56 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 1.14 0.25 3.55 2.72 0.00 0.14 -5.06 105.19 107.93 1ka8 n GLY 71 Ca 0.18 -0.74 -0.26 0.00 0.00 0.00 0.00 46.02 45.20 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 -1.00 2.88 -0.39 0.99 1.43 -0.14 -4.97 118.68 117.48 1ka8 s LEU 72 Ca 0.00 -0.67 -0.08 0.00 -1.03 0.00 0.00 54.13 52.34 1ka8 s LEU 72 Cb -0.00 -1.54 0.06 0.00 0.03 0.00 0.00 46.19 44.74 1ka8 s LEU 72 CO 0.00 0.09 0.21 0.20 0.23 0.00 0.00 176.35 177.08 1ka8 s ASN 73 N -2.99 5.56 0.35 2.29 0.02 -1.26 -3.40 114.94 115.50 1ka8 s ASN 73 Ca 0.26 -1.37 -0.28 0.00 -1.02 0.00 0.00 52.86 50.45 1ka8 s ASN 73 Cb -0.08 -1.96 -0.10 0.00 0.02 0.00 0.00 41.25 39.14 1ka8 s ASN 73 CO 0.15 -0.47 1.30 -0.47 0.02 0.00 0.00 177.10 177.64 1ka8 s TYR 74 N 1.42 3.00 -0.11 2.20 5.04 -1.26 -4.95 117.35 122.69 1ka8 s TYR 74 Ca 0.02 1.42 -0.04 0.00 -2.44 0.00 0.00 57.07 56.03 1ka8 s TYR 74 Cb -0.22 -3.67 0.06 0.00 0.35 0.00 0.00 41.96 38.48 1ka8 s TYR 74 CO 0.03 -1.90 0.18 -1.21 -1.34 0.00 0.00 175.55 171.30 1ka8 s GLU 75 N -1.91 0.07 0.42 4.97 0.41 -1.26 -5.05 118.70 116.35 1ka8 s GLU 75 Ca 0.51 0.53 0.07 0.00 -0.41 0.00 0.00 54.97 55.67 1ka8 s GLU 75 Cb -0.39 -0.40 -0.03 0.00 -1.78 0.00 0.00 34.13 31.53 1ka8 s GLU 75 CO 0.52 -0.36 0.32 -1.59 -0.49 0.00 0.00 175.26 173.66 1ka8 s LYS 76 N 2.31 2.41 -0.29 1.61 0.00 -1.26 -1.87 119.74 122.65 1ka8 s LYS 76 Ca 0.03 -1.67 -0.14 0.00 0.00 0.00 0.00 55.97 54.19 1ka8 s LYS 76 Cb -0.13 -2.23 0.13 0.00 0.00 0.00 0.00 37.83 35.61 1ka8 s LYS 76 CO -0.07 -0.20 0.84 0.50 0.00 0.00 0.00 175.35 176.42 1ka8 s ARG 77 N -4.07 0.47 0.15 1.78 6.06 -0.30 -4.95 118.95 118.10 1ka8 s ARG 77 Ca 0.45 0.98 -0.30 0.00 -2.50 0.00 0.00 55.73 54.35 1ka8 s ARG 77 Cb -0.01 0.36 -0.08 0.00 0.06 0.00 0.00 34.95 35.28 1ka8 s ARG 77 CO 0.26 -0.13 1.26 -3.38 -2.50 0.00 0.00 175.30 170.81 1ka8 s HIS 78 N 2.03 3.35 0.22 5.12 -0.00 -1.26 -0.56 115.29 124.19 1ka8 s HIS 78 Ca -0.07 1.26 -0.05 0.00 -0.00 0.00 0.00 55.06 56.20 1ka8 s HIS 78 Cb -0.06 -3.52 -0.03 0.00 -0.00 0.00 0.00 32.58 28.97 1ka8 s HIS 78 CO -0.18 -1.60 0.26 0.95 -0.00 0.00 0.00 174.74 174.17 1ka8 s THR 79 N 0.43 0.00 0.51 -5.38 -4.23 0.59 -4.92 115.64 102.63 1ka8 s THR 79 Ca 0.57 -1.78 0.26 0.00 -1.18 0.00 0.00 61.69 59.56 1ka8 s THR 79 Cb -0.34 -2.39 0.43 0.00 1.34 0.00 0.00 72.50 71.54 1ka8 s THR 79 CO 0.34 0.00 1.93 0.07 -0.54 0.00 0.00 174.62 176.42 1ka8 h LYS 80 N 2.48 0.08 0.00 3.99 -0.00 -2.03 -0.58 116.57 120.52 1ka8 h LYS 80 Ca -0.32 -0.00 -0.01 0.00 -0.00 0.00 0.00 60.65 60.31 1ka8 h LYS 80 Cb 1.25 -0.02 -0.00 0.00 -0.00 0.00 0.00 32.23 33.46 1ka8 h LYS 80 CO 0.46 0.05 -0.06 -0.56 -0.00 0.00 0.00 179.45 179.35 1ka8 h GLN 81 N 0.08 0.00 0.00 0.07 3.07 -1.98 -3.51 115.11 112.84 1ka8 h GLN 81 Ca 0.36 0.00 0.00 0.00 0.09 0.00 0.00 58.65 59.10 1ka8 h GLN 81 Cb 1.32 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.88 1ka8 h GLN 81 CO -0.03 0.78 0.00 0.41 0.09 0.00 0.00 178.83 180.08 1ka8 n GLY 82 N 1.64 -0.41 3.47 0.06 0.00 -0.23 -5.09 105.19 104.64 1ka8 n GLY 82 Ca -0.09 0.29 -0.35 0.00 0.00 0.00 0.00 46.02 45.88 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 4.03 -0.07 -0.61 1.01 -1.26 0.22 121.20 124.51 1ka8 s ILE 83 Ca 0.00 -0.29 0.01 0.00 0.00 0.00 0.00 60.65 60.37 1ka8 s ILE 83 Cb 0.00 -2.81 -0.03 0.00 0.01 0.00 0.00 42.46 39.63 1ka8 s ILE 83 CO 0.00 0.44 -0.10 -1.58 0.00 0.00 0.00 174.94 173.70 1ka8 s GLN 84 N 0.88 2.79 0.56 2.79 0.74 0.27 -1.66 119.66 126.03 1ka8 s GLN 84 Ca 0.01 -0.61 0.09 0.00 0.05 0.00 0.00 55.36 54.91 1ka8 s GLN 84 Cb -0.14 -2.55 0.08 0.00 1.10 0.00 0.00 33.01 31.50 1ka8 s GLN 84 CO 0.02 0.58 0.78 0.99 -0.55 0.00 0.00 175.29 177.11 1ka8 s THR 85 N -0.60 2.22 -0.38 -0.34 2.01 0.19 -1.15 115.64 117.60 1ka8 s THR 85 Ca 0.09 -0.99 0.05 0.00 0.31 0.00 0.00 61.69 61.15 1ka8 s THR 85 Cb -0.12 -2.23 0.47 0.00 0.01 0.00 0.00 72.50 70.64 1ka8 s THR 85 CO 0.02 0.00 1.47 -0.46 -0.69 0.00 0.00 174.62 174.95 1ka8 n ASN 86 N -2.22 4.82 -4.35 3.53 6.94 -0.78 0.15 115.26 123.35 1ka8 n ASN 86 Ca 0.15 -3.78 -0.28 0.00 -0.02 0.00 0.00 54.58 50.65 1ka8 n ASN 86 Cb 0.61 -0.58 -0.14 0.00 -2.36 0.00 0.00 39.78 37.32 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 -3.55 2.26 0.04 -4.53 1.43 -1.26 0.93 118.68 114.00 1ka8 s LEU 87 Ca 0.52 -0.67 -0.02 0.00 -1.03 0.00 0.00 54.13 52.93 1ka8 s LEU 87 Cb 0.43 -1.17 -0.03 0.00 0.03 0.00 0.00 46.19 45.45 1ka8 s LEU 87 CO 0.01 0.19 0.01 0.42 0.23 0.00 0.00 176.35 177.21 1ka8 s THR 88 N -0.97 0.17 0.06 5.49 -4.23 0.23 -0.10 115.64 116.29 1ka8 s THR 88 Ca 0.12 -1.44 -0.30 0.00 -1.18 0.00 0.00 61.69 58.89 1ka8 s THR 88 Cb -0.10 -1.12 -0.05 0.00 1.34 0.00 0.00 72.50 72.58 1ka8 s THR 88 CO 0.04 -0.79 1.04 -0.76 -0.54 0.00 0.00 174.62 173.61 1ka8 s LEU 89 N -2.45 4.41 1.08 4.79 1.43 -1.26 -0.58 118.68 126.09 1ka8 s LEU 89 Ca -0.00 1.82 -0.12 0.00 -1.03 0.00 0.00 54.13 54.80 1ka8 s LEU 89 Cb 0.02 -3.58 0.23 0.00 0.03 0.00 0.00 46.19 42.90 1ka8 s LEU 89 CO -0.07 -0.27 1.06 -0.54 0.23 0.00 0.00 176.35 176.76 1ka8 s LYS 90 N 0.66 -0.21 0.09 1.70 1.02 0.45 -4.88 119.74 118.57 1ka8 s LYS 90 Ca 0.52 0.91 -0.27 0.00 0.02 0.00 0.00 55.97 57.16 1ka8 s LYS 90 Cb -0.24 -1.63 -0.15 0.00 -0.52 0.00 0.00 37.83 35.28 1ka8 s LYS 90 CO 0.29 -3.27 1.69 1.49 -0.92 0.00 0.00 175.35 174.63 1ka8 h GLU 91 N -2.30 -0.37 -0.80 1.68 4.57 -1.96 -2.58 114.58 112.82 1ka8 h GLU 91 Ca -0.56 0.03 0.23 0.00 -1.18 0.00 0.00 59.36 57.87 1ka8 h GLU 91 Cb 1.32 0.08 -0.03 0.00 -0.16 0.00 0.00 28.75 29.96 1ka8 h GLU 91 CO 0.50 -0.25 0.84 1.05 -1.18 0.00 0.00 179.01 179.98 1ka8 h GLU 92 N -0.39 0.00 -0.56 1.92 9.09 -1.96 0.27 114.58 122.95 1ka8 h GLU 92 Ca -0.03 0.00 0.08 0.00 0.05 0.00 0.00 59.36 59.47 1ka8 h GLU 92 Cb 0.32 0.00 -0.07 0.00 -1.65 0.00 0.00 28.75 27.35 1ka8 h GLU 92 CO 0.03 0.00 0.21 0.77 0.05 0.00 0.00 179.01 180.07 1ka8 h SER 93 N 0.00 0.21 -0.77 3.06 0.02 -1.79 -0.82 113.55 113.45 1ka8 h SER 93 Ca 0.38 0.07 0.11 0.00 -0.84 0.00 0.00 61.79 61.51 1ka8 h SER 93 Cb 2.07 0.05 -0.08 0.00 0.14 0.00 0.00 62.40 64.58 1ka8 h SER 93 CO -0.00 0.13 0.39 1.88 -1.14 0.00 0.00 176.83 178.09 1ka8 h TYR 94 N 0.39 0.69 0.06 3.45 -1.99 -0.62 -1.91 116.97 117.04 1ka8 h TYR 94 Ca 0.28 0.03 -0.29 0.00 2.00 0.00 0.00 58.73 60.75 1ka8 h TYR 94 Cb 0.32 -0.19 -0.02 0.00 2.00 0.00 0.00 36.73 38.84 1ka8 h TYR 94 CO -0.17 0.22 -1.51 0.78 -0.00 0.00 0.00 178.16 177.48 1ka8 h GLY 95 N 0.62 0.16 0.53 3.88 0.00 -1.61 -3.39 103.07 103.26 1ka8 h GLY 95 Ca 0.39 -0.40 -0.02 0.00 0.00 0.00 0.00 47.33 47.30 1ka8 h GLY 95 CO -0.30 0.35 -0.23 -0.55 0.00 0.00 0.00 176.54 175.80 1ka8 h ASP 96 N 0.04 -0.54 0.00 0.19 3.32 -0.91 -3.45 116.42 115.06 1ka8 h ASP 96 Ca -0.22 -0.03 0.00 0.00 0.02 0.00 0.00 57.03 56.80 1ka8 h ASP 96 Cb 1.97 0.14 0.00 0.00 0.22 0.00 0.00 39.33 41.66 1ka8 h ASP 96 CO 0.13 -0.12 -0.07 -2.67 -1.72 0.00 0.00 179.24 174.78 1ka8 n TRP 97 N -5.21 0.00 -1.64 4.55 4.27 -0.78 -5.07 117.44 113.56 1ka8 n TRP 97 Ca -0.09 0.00 -0.52 0.00 -3.89 0.00 0.00 57.50 53.00 1ka8 n TRP 97 Cb 0.28 0.00 -0.06 0.00 -1.36 0.00 0.00 31.31 30.17 1ka8 n TRP 97 CO 0.00 0.00 0.00 1.28 -2.29 0.00 0.00 177.69 176.68 1ka8 n LEU 98 N -0.34 2.17 -4.75 5.67 4.77 -0.82 -4.87 117.00 118.83 1ka8 n LEU 98 Ca 0.00 1.09 -0.39 0.00 -0.03 0.00 0.00 56.01 56.69 1ka8 n LEU 98 Cb 0.02 -1.22 0.04 0.00 -2.33 0.00 0.00 43.42 39.92 1ka8 n LEU 98 CO 0.00 -0.71 1.00 -2.84 -1.33 0.00 0.00 177.39 173.51 1ka8 s PRO 99 N 1.63 3.21 0.00 3.23 0.02 -1.26 -4.88 135.00 136.96 1ka8 s PRO 99 Ca 0.88 2.27 0.25 0.00 0.02 0.00 0.00 61.00 64.42 1ka8 s PRO 99 Cb -0.93 -2.31 0.47 0.00 0.02 0.00 0.00 34.50 31.75 1ka8 s PRO 99 CO 0.51 -1.14 1.42 1.63 -0.33 0.00 0.00 177.00 179.09