#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 1.78 -2.62 -1.67 0.00 -1.26 -5.06 120.51 111.68 1ka8 n ALA 2 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.40 1ka8 n ALA 2 Cb 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19.45 19.47 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 -1.19 -5.70 -0.29 0.00 2.03 -1.26 -4.76 116.55 105.38 1ka8 n ASP 3 Ca 0.00 -0.21 0.01 0.00 0.52 0.00 0.00 54.79 55.11 1ka8 n ASP 3 Cb 0.00 -3.88 0.14 0.00 -0.72 0.00 0.00 41.12 36.66 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 -0.07 0.82 -0.82 -0.67 0.13 -1.99 -1.67 132.00 127.72 1ka8 h PRO 4 Ca -0.15 -0.05 0.17 0.00 -0.87 0.00 0.00 66.00 65.10 1ka8 h PRO 4 Cb 1.08 -0.18 -0.10 0.00 0.13 0.00 0.00 31.00 31.92 1ka8 h PRO 4 CO 0.24 0.54 0.35 1.15 -0.23 0.00 0.00 178.00 180.05 1ka8 h THR 5 N 0.84 0.61 -0.46 1.56 2.02 -2.00 0.16 112.91 115.64 1ka8 h THR 5 Ca 0.37 -0.16 -0.03 0.00 0.77 0.00 0.00 66.41 67.36 1ka8 h THR 5 Cb 0.25 0.11 -0.02 0.00 -1.74 0.00 0.00 68.15 66.75 1ka8 h THR 5 CO -0.20 0.08 0.18 0.15 0.37 0.00 0.00 175.52 176.10 1ka8 h PHE 6 N 0.46 0.71 -0.64 3.16 3.57 -1.65 -2.47 116.94 120.08 1ka8 h PHE 6 Ca 0.47 -0.06 0.00 0.00 3.53 0.00 0.00 57.97 61.92 1ka8 h PHE 6 Cb 0.77 -0.21 -0.03 0.00 2.79 0.00 0.00 35.95 39.26 1ka8 h PHE 6 CO -0.15 0.61 0.41 -0.44 -2.23 0.00 0.00 178.31 176.51 1ka8 h ASP 7 N 0.61 0.75 -0.31 0.41 3.32 -0.75 -2.44 116.42 118.00 1ka8 h ASP 7 Ca 0.15 -0.04 0.06 0.00 0.02 0.00 0.00 57.03 57.23 1ka8 h ASP 7 Cb 0.20 -0.19 -0.06 0.00 0.22 0.00 0.00 39.33 39.50 1ka8 h ASP 7 CO -0.01 0.56 -0.07 0.15 -1.72 0.00 0.00 179.24 178.15 1ka8 h PHE 8 N 0.87 -0.15 0.00 4.55 3.57 -0.87 0.36 116.94 125.26 1ka8 h PHE 8 Ca 0.23 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.76 1ka8 h PHE 8 Cb -0.07 0.12 0.00 0.00 2.79 0.00 0.00 35.95 38.79 1ka8 h PHE 8 CO -0.02 -0.13 0.06 -0.89 -2.23 0.00 0.00 178.31 175.10 1ka8 n ILE 9 N -5.25 1.42 0.29 1.41 2.08 -0.94 -0.18 119.36 118.19 1ka8 n ILE 9 Ca 0.00 0.60 0.14 0.00 0.56 0.00 0.00 62.75 64.05 1ka8 n ILE 9 Cb 0.18 -1.60 0.36 0.00 -0.75 0.00 0.00 39.64 37.83 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 -2.63 7.39 0.00 -0.07 -2.93 103.07 104.83 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 -2.96 1.33 -4.55 5.60 4.01 0.74 -4.93 117.16 116.40 1ka8 n TYR 11 Ca 0.03 -0.48 -0.31 0.00 -0.16 0.00 0.00 57.90 56.98 1ka8 n TYR 11 Cb 0.44 -0.33 -0.12 0.00 -0.31 0.00 0.00 39.34 39.02 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 -1.77 2.83 0.10 7.72 1.43 -1.11 -1.08 118.68 126.80 1ka8 s LEU 12 Ca 0.37 -0.33 0.07 0.00 -1.03 0.00 0.00 54.13 53.21 1ka8 s LEU 12 Cb 0.27 -1.65 -0.03 0.00 0.03 0.00 0.00 46.19 44.81 1ka8 s LEU 12 CO 0.13 0.26 -0.18 -1.61 0.23 0.00 0.00 176.35 175.18 1ka8 s GLU 13 N -1.51 1.01 0.19 1.70 2.02 0.22 -4.84 118.70 117.49 1ka8 s GLU 13 Ca 0.16 -1.11 -0.07 0.00 0.02 0.00 0.00 54.97 53.98 1ka8 s GLU 13 Cb -0.11 -1.14 -0.06 0.00 0.10 0.00 0.00 34.13 32.92 1ka8 s GLU 13 CO 0.07 0.26 0.46 0.95 0.02 0.00 0.00 175.26 177.02 1ka8 s THR 14 N -1.33 5.05 0.10 3.63 -4.23 -1.26 -0.65 115.64 116.95 1ka8 s THR 14 Ca 0.04 0.23 0.04 0.00 -1.18 0.00 0.00 61.69 60.82 1ka8 s THR 14 Cb -0.09 -3.63 -0.04 0.00 1.34 0.00 0.00 72.50 70.08 1ka8 s THR 14 CO 0.04 -0.03 0.04 -0.76 -0.54 0.00 0.00 174.62 173.36 1ka8 s LEU 15 N -2.79 3.58 0.64 4.79 1.43 0.26 -4.91 118.68 121.69 1ka8 s LEU 15 Ca 0.44 -0.14 0.29 0.00 -1.03 0.00 0.00 54.13 53.69 1ka8 s LEU 15 Cb -0.12 -2.28 1.57 0.00 0.03 0.00 0.00 46.19 45.39 1ka8 s LEU 15 CO 0.23 0.16 1.91 -0.65 0.23 0.00 0.00 176.35 178.23 1ka8 h PRO 16 N 3.25 0.00 -3.36 1.29 0.11 -2.00 -3.42 132.00 127.87 1ka8 h PRO 16 Ca -0.47 0.00 -0.08 0.00 0.11 0.00 0.00 66.00 65.56 1ka8 h PRO 16 Cb 1.17 0.00 -0.15 0.00 0.11 0.00 0.00 31.00 32.13 1ka8 h PRO 16 CO 0.62 0.00 -0.21 1.14 -0.21 0.00 0.00 178.00 179.34 1ka8 s GLN 17 N -4.29 0.89 -0.56 1.05 0.00 -1.26 -5.06 119.66 110.44 1ka8 s GLN 17 Ca -0.04 -0.60 -0.27 0.00 -0.00 0.00 0.00 55.36 54.46 1ka8 s GLN 17 Cb 0.11 0.38 -0.25 0.00 0.00 0.00 0.00 33.01 33.25 1ka8 s GLN 17 CO 0.37 -0.30 1.82 -2.37 0.00 0.00 0.00 175.29 174.81 1ka8 n THR 18 N 0.29 0.79 -1.82 3.63 5.66 -1.26 -4.14 114.28 117.43 1ka8 n THR 18 Ca -0.17 -0.73 0.00 0.00 -3.05 0.00 0.00 64.05 60.09 1ka8 n THR 18 Cb 0.61 -2.12 0.00 0.00 -1.55 0.00 0.00 70.33 67.27 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 11.01 0.00 -0.27 1.09 3.41 -1.05 -4.81 113.62 123.00 1ka8 n SER 19 Ca 0.47 -1.80 0.00 0.00 -0.26 0.00 0.00 58.87 57.28 1ka8 n SER 19 Cb 0.43 -0.16 0.00 0.00 -0.26 0.00 0.00 64.21 64.22 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 0.00 1.24 3.63 5.00 0.00 0.21 -4.97 105.19 110.30 1ka8 n GLY 20 Ca 0.00 -1.51 -0.33 0.00 0.00 0.00 0.00 46.02 44.19 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 -0.14 -3.91 1.61 2.81 0.40 -4.43 117.12 113.46 1ka8 n MET 21 Ca 0.00 0.03 -0.35 0.00 -1.81 0.00 0.00 57.70 55.57 1ka8 n MET 21 Cb 0.00 -2.29 -0.06 0.00 -0.71 0.00 0.00 33.22 30.16 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 -2.35 3.55 -1.35 2.03 1.51 0.17 0.15 117.35 121.06 1ka8 s TYR 22 Ca 0.68 0.44 -0.17 0.00 -1.01 0.00 0.00 57.07 57.02 1ka8 s TYR 22 Cb -0.26 -1.89 0.05 0.00 -0.11 0.00 0.00 41.96 39.75 1ka8 s TYR 22 CO 0.57 0.69 1.96 -0.12 -1.11 0.00 0.00 175.55 177.53 1ka8 n MET 23 N 1.57 2.97 0.00 -0.62 0.00 -0.47 0.10 117.12 120.67 1ka8 n MET 23 Ca -0.16 -2.94 0.00 0.00 -0.00 0.00 0.00 57.70 54.60 1ka8 n MET 23 Cb 0.54 -3.40 0.00 0.00 0.00 0.00 0.00 33.22 30.36 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 4.84 -1.85 3.66 -5.12 0.00 -1.26 -4.77 105.19 100.69 1ka8 n GLY 24 Ca 0.50 -0.56 -0.04 0.00 0.00 0.00 0.00 46.02 45.92 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 -2.42 -0.22 0.54 1.61 6.03 -1.26 -4.80 114.94 114.42 1ka8 s ASN 25 Ca 0.00 -0.24 0.21 0.00 -1.03 0.00 0.00 52.86 51.80 1ka8 s ASN 25 Cb 0.00 0.41 1.42 0.00 -3.03 0.00 0.00 41.25 40.05 1ka8 s ASN 25 CO 0.00 -0.73 2.14 0.00 -2.03 0.00 0.00 177.10 176.48 1ka8 h ALA 26 N 2.00 1.98 -0.42 3.54 0.00 -1.97 -3.09 119.26 121.30 1ka8 h ALA 26 Ca -0.24 -0.00 -0.13 0.00 0.00 0.00 0.00 54.91 54.54 1ka8 h ALA 26 Cb 1.23 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.02 1ka8 h ALA 26 CO 0.27 -0.13 -0.26 0.77 0.00 0.00 0.00 179.25 179.91 1ka8 h SER 27 N 0.00 0.95 -0.94 0.00 0.02 -2.04 -3.42 113.55 108.12 1ka8 h SER 27 Ca 0.05 -0.42 -0.50 0.00 -0.84 0.00 0.00 61.79 60.07 1ka8 h SER 27 Cb 0.20 -0.27 -0.03 0.00 0.14 0.00 0.00 62.40 62.44 1ka8 h SER 27 CO -0.00 1.17 1.66 -0.38 -1.14 0.00 0.00 176.83 178.14 1ka8 n ILE 28 N -4.15 -0.02 0.00 3.27 5.41 -1.17 -4.89 119.36 117.81 1ka8 n ILE 28 Ca -0.01 -0.44 0.00 0.00 1.00 0.00 0.00 62.75 63.30 1ka8 n ILE 28 Cb 0.47 -1.80 0.00 0.00 -0.71 0.00 0.00 39.64 37.60 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 7.72 0.00 -1.03 1.39 2.08 -1.26 -4.33 119.36 123.93 1ka8 n ILE 29 Ca 0.48 0.09 -0.34 0.00 0.56 0.00 0.00 62.75 63.54 1ka8 n ILE 29 Cb 0.32 -0.85 -0.10 0.00 -0.75 0.00 0.00 39.64 38.25 1ka8 n ILE 29 CO 0.00 0.00 0.00 -2.65 0.56 0.00 0.00 176.55 174.46 1ka8 n PRO 30 N 0.00 0.00 -1.36 0.38 -0.02 -1.26 -4.65 135.00 128.10 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 -1.09 0.10 0.00 -0.02 0.00 0.00 33.50 32.49 1ka8 n PRO 30 CO 0.00 0.00 0.00 1.03 1.98 0.00 0.00 175.50 178.51 1ka8 s ARG 31 N 5.86 2.01 -0.36 -0.52 1.81 -1.26 -4.99 118.95 121.49 1ka8 s ARG 31 Ca 0.95 1.80 0.00 0.00 -1.72 0.00 0.00 55.73 56.76 1ka8 s ARG 31 Cb -0.97 -1.81 0.14 0.00 -0.45 0.00 0.00 34.95 31.85 1ka8 s ARG 31 CO 0.40 -1.94 0.21 1.21 -0.68 0.00 0.00 175.30 174.49 1ka8 s ASN 32 N -2.00 3.10 0.55 0.23 3.84 -1.26 -5.00 114.94 114.40 1ka8 s ASN 32 Ca 0.75 -2.23 0.29 0.00 0.21 0.00 0.00 52.86 51.88 1ka8 s ASN 32 Cb -0.30 -0.50 1.62 0.00 -0.55 0.00 0.00 41.25 41.51 1ka8 s ASN 32 CO 0.46 -0.31 2.15 1.88 -2.79 0.00 0.00 177.10 178.50 1ka8 h TYR 33 N 7.02 0.00 0.00 0.43 0.99 -1.86 -0.98 116.97 122.57 1ka8 h TYR 33 Ca 0.04 0.00 -0.23 0.00 2.00 0.00 0.00 58.73 60.54 1ka8 h TYR 33 Cb 0.96 0.00 -0.04 0.00 1.00 0.00 0.00 36.73 38.66 1ka8 h TYR 33 CO 0.44 0.07 -1.46 -0.09 -0.00 0.00 0.00 178.16 177.12 1ka8 h ARG 34 N 0.00 0.00 0.12 4.88 9.65 -1.95 -3.35 114.38 123.73 1ka8 h ARG 34 Ca -0.00 0.00 -0.36 0.00 -1.10 0.00 0.00 59.98 58.52 1ka8 h ARG 34 Cb 0.19 0.00 -0.02 0.00 -1.39 0.00 0.00 29.97 28.75 1ka8 h ARG 34 CO 0.01 0.46 -1.98 1.17 2.80 0.00 0.00 179.97 182.43 1ka8 n LYS 35 N -3.02 0.75 -3.90 0.20 4.81 -1.05 -4.87 118.16 111.08 1ka8 n LYS 35 Ca -0.11 0.27 -0.36 0.00 -0.87 0.00 0.00 58.31 57.24 1ka8 n LYS 35 Cb 0.94 -1.71 -0.12 0.00 0.02 0.00 0.00 35.03 34.17 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 -2.55 3.12 0.17 5.64 1.51 -0.40 -0.65 117.35 124.19 1ka8 s TYR 36 Ca -0.23 -0.26 -0.15 0.00 -1.01 0.00 0.00 57.07 55.42 1ka8 s TYR 36 Cb 0.07 -2.16 0.11 0.00 -0.11 0.00 0.00 41.96 39.86 1ka8 s TYR 36 CO 0.76 -0.18 1.75 1.25 -1.11 0.00 0.00 175.55 178.02 1ka8 h LEU 37 N 7.63 0.15 -1.09 -1.29 5.85 0.37 0.47 115.31 127.40 1ka8 h LEU 37 Ca -0.37 0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.40 1ka8 h LEU 37 Cb 1.18 0.03 -0.04 0.00 0.37 0.00 0.00 40.66 42.20 1ka8 h LEU 37 CO 0.62 0.12 0.54 0.22 -0.34 0.00 0.00 178.44 179.60 1ka8 h TYR 38 N 0.31 1.12 -0.44 1.25 3.20 -1.87 0.93 116.97 121.46 1ka8 h TYR 38 Ca 0.20 0.01 -0.12 0.00 3.14 0.00 0.00 58.73 61.96 1ka8 h TYR 38 Cb 0.19 -0.37 -0.01 0.00 1.54 0.00 0.00 36.73 38.07 1ka8 h TYR 38 CO -0.15 0.73 -0.21 0.45 -1.64 0.00 0.00 178.16 177.34 1ka8 h HIS 39 N 1.18 1.01 -0.61 -3.82 3.86 -1.60 -1.21 115.15 113.96 1ka8 h HIS 39 Ca 0.31 -0.23 0.01 0.00 -1.16 0.00 0.00 60.37 59.31 1ka8 h HIS 39 Cb -0.08 -0.24 -0.03 0.00 1.06 0.00 0.00 27.41 28.11 1ka8 h HIS 39 CO 0.00 1.00 0.39 0.00 0.86 0.00 0.00 177.93 180.19 1ka8 h ALA 40 N 0.99 0.78 -0.07 2.45 0.00 -0.10 -1.21 119.26 122.10 1ka8 h ALA 40 Ca 0.11 -0.03 0.03 0.00 0.00 0.00 0.00 54.91 55.02 1ka8 h ALA 40 Cb 0.75 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 18.28 1ka8 h ALA 40 CO 0.06 0.17 -0.14 -0.92 0.00 0.00 0.00 179.25 178.42 1ka8 h TYR 41 N 0.79 -0.34 -0.57 0.00 3.20 -0.16 -1.45 116.97 118.44 1ka8 h TYR 41 Ca 0.23 0.02 0.06 0.00 3.14 0.00 0.00 58.73 62.18 1ka8 h TYR 41 Cb -0.05 0.16 -0.05 0.00 1.54 0.00 0.00 36.73 38.33 1ka8 h TYR 41 CO -0.04 -0.20 0.27 -0.07 -1.64 0.00 0.00 178.16 176.48 1ka8 h LEU 42 N -0.19 0.36 -0.66 2.82 3.38 -0.88 -1.55 115.31 118.59 1ka8 h LEU 42 Ca 0.07 0.04 0.09 0.00 0.09 0.00 0.00 57.88 58.18 1ka8 h LEU 42 Cb 0.29 -0.02 -0.07 0.00 0.09 0.00 0.00 40.66 40.95 1ka8 h LEU 42 CO -0.19 0.24 0.30 0.00 0.09 0.00 0.00 178.44 178.88 1ka8 h ALA 43 N 1.33 0.89 0.64 1.53 0.00 -0.62 -0.48 119.26 122.55 1ka8 h ALA 43 Ca 0.26 0.07 -0.03 0.00 0.00 0.00 0.00 54.91 55.21 1ka8 h ALA 43 Cb 0.22 -0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.01 1ka8 h ALA 43 CO -0.21 -0.11 -0.31 -0.92 0.00 0.00 0.00 179.25 177.70 1ka8 h TYR 44 N 0.51 -0.80 -0.42 0.00 3.20 -0.56 0.67 116.97 119.57 1ka8 h TYR 44 Ca 0.33 -0.02 0.08 0.00 3.14 0.00 0.00 58.73 62.26 1ka8 h TYR 44 Cb 0.37 0.26 -0.09 0.00 1.54 0.00 0.00 36.73 38.81 1ka8 h TYR 44 CO -0.13 -0.46 -0.32 0.52 -1.64 0.00 0.00 178.16 176.13 1ka8 h MET 45 N -1.09 -0.23 -0.73 1.82 2.86 -1.16 0.10 114.93 116.50 1ka8 h MET 45 Ca -0.09 0.02 0.06 0.00 -2.06 0.00 0.00 59.70 57.63 1ka8 h MET 45 Cb 0.70 0.05 -0.06 0.00 0.06 0.00 0.00 31.60 32.36 1ka8 h MET 45 CO 0.15 -0.15 0.43 1.49 1.06 0.00 0.00 176.91 179.88 1ka8 h GLU 46 N -0.24 0.76 0.00 1.72 4.22 -1.08 0.88 114.58 120.85 1ka8 h GLU 46 Ca 0.18 -0.05 -0.01 0.00 0.08 0.00 0.00 59.36 59.56 1ka8 h GLU 46 Cb 0.54 -0.17 -0.00 0.00 0.50 0.00 0.00 28.75 29.61 1ka8 h GLU 46 CO -0.55 0.50 -0.06 0.00 -2.18 0.00 0.00 179.01 176.71 1ka8 h ALA 47 N 1.37 1.62 -0.51 2.92 0.00 0.10 -2.12 119.26 122.64 1ka8 h ALA 47 Ca 0.33 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.18 1ka8 h ALA 47 Cb 0.18 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.96 1ka8 h ALA 47 CO -0.18 0.08 0.00 0.09 0.00 0.00 0.00 179.25 179.24 1ka8 n ASN 48 N -4.06 5.15 -1.42 0.00 5.03 0.23 -4.97 115.26 115.22 1ka8 n ASN 48 Ca -0.03 -2.88 -0.09 0.00 0.87 0.00 0.00 54.58 52.45 1ka8 n ASN 48 Cb 0.15 -0.63 0.02 0.00 -1.02 0.00 0.00 39.78 38.29 1ka8 n ASN 48 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1ka8 n GLY 49 N 0.41 0.20 3.27 7.41 0.00 -0.78 -5.03 105.19 110.68 1ka8 n GLY 49 Ca 0.26 -0.40 -0.34 0.00 0.00 0.00 0.00 46.02 45.55 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 -2.83 2.83 -0.13 1.61 1.51 -0.77 -4.96 117.35 114.61 1ka8 s TYR 50 Ca 0.14 -1.06 0.17 0.00 -1.01 0.00 0.00 57.07 55.31 1ka8 s TYR 50 Cb -0.06 -1.95 -0.12 0.00 -0.11 0.00 0.00 41.96 39.72 1ka8 s TYR 50 CO 0.17 -0.51 0.85 0.54 -1.11 0.00 0.00 175.55 175.49 1ka8 n ARG 51 N 4.28 0.62 -3.02 -0.62 3.00 -1.26 -4.00 116.66 115.66 1ka8 n ARG 51 Ca -0.19 0.21 -0.43 0.00 -0.01 0.00 0.00 57.85 57.43 1ka8 n ARG 51 Cb 0.51 -1.81 -0.06 0.00 0.00 0.00 0.00 32.46 31.10 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 -5.74 6.37 0.10 0.55 4.22 -1.26 -5.06 114.94 114.13 1ka8 s ASN 52 Ca -0.03 -0.23 0.10 0.00 -2.14 0.00 0.00 52.86 50.56 1ka8 s ASN 52 Cb 0.09 -2.36 -0.04 0.00 1.28 0.00 0.00 41.25 40.22 1ka8 s ASN 52 CO 0.81 -0.88 -0.25 0.68 -2.04 0.00 0.00 177.10 175.42 1ka8 s VAL 53 N 3.13 2.08 0.53 3.54 -7.23 -1.26 -5.10 120.40 116.09 1ka8 s VAL 53 Ca 0.27 -1.61 -0.22 0.00 -1.81 0.00 0.00 61.98 58.61 1ka8 s VAL 53 Cb -0.13 -1.84 -0.05 0.00 0.56 0.00 0.00 36.38 34.92 1ka8 s VAL 53 CO 0.21 0.12 1.34 -0.76 -0.31 0.00 0.00 175.10 175.70 1ka8 s LEU 54 N -1.81 3.88 0.94 1.32 1.43 -1.26 -4.98 118.68 118.20 1ka8 s LEU 54 Ca 0.12 2.73 -0.12 0.00 -1.03 0.00 0.00 54.13 55.83 1ka8 s LEU 54 Cb -0.10 -4.26 0.16 0.00 0.03 0.00 0.00 46.19 42.02 1ka8 s LEU 54 CO 0.05 -1.50 1.10 -0.94 0.23 0.00 0.00 176.35 175.28 1ka8 s SER 55 N -0.97 3.09 0.13 2.29 1.04 -1.26 -4.66 113.70 113.36 1ka8 s SER 55 Ca 0.70 1.29 -0.19 0.00 0.48 0.00 0.00 55.95 58.24 1ka8 s SER 55 Cb -0.40 -1.96 -0.02 0.00 0.10 0.00 0.00 66.02 63.74 1ka8 s SER 55 CO 0.47 -2.85 1.75 0.25 0.98 0.00 0.00 173.24 173.84 1ka8 h LEU 56 N -1.70 0.11 -0.35 2.42 7.12 -1.98 0.46 115.31 121.39 1ka8 h LEU 56 Ca -0.52 0.02 0.05 0.00 0.13 0.00 0.00 57.88 57.56 1ka8 h LEU 56 Cb 1.31 0.00 -0.04 0.00 -0.53 0.00 0.00 40.66 41.40 1ka8 h LEU 56 CO 0.57 0.10 0.09 0.50 -0.13 0.00 0.00 178.44 179.57 1ka8 h LYS 57 N 0.21 0.22 -0.24 1.25 3.64 -1.99 0.41 116.57 120.07 1ka8 h LYS 57 Ca 0.10 -0.01 -0.06 0.00 -1.27 0.00 0.00 60.65 59.41 1ka8 h LYS 57 Cb 0.06 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 31.83 1ka8 h LYS 57 CO -0.10 0.15 -0.07 0.52 -2.27 0.00 0.00 179.45 177.68 1ka8 h MET 58 N 0.23 0.47 -0.27 1.90 2.86 -1.82 -2.40 114.93 115.89 1ka8 h MET 58 Ca 0.16 -0.19 0.05 0.00 -2.06 0.00 0.00 59.70 57.67 1ka8 h MET 58 Cb 0.17 -0.02 -0.04 0.00 0.06 0.00 0.00 31.60 31.76 1ka8 h MET 58 CO -0.20 0.71 -0.00 0.35 1.06 0.00 0.00 176.91 178.83 1ka8 h PHE 59 N 0.21 -0.01 -0.34 -0.22 3.57 0.28 -1.77 116.94 118.65 1ka8 h PHE 59 Ca 0.06 0.02 0.08 0.00 3.53 0.00 0.00 57.97 61.65 1ka8 h PHE 59 Cb 0.54 0.05 -0.08 0.00 2.79 0.00 0.00 35.95 39.25 1ka8 h PHE 59 CO 0.05 -0.04 -0.25 0.78 -2.23 0.00 0.00 178.31 176.62 1ka8 h GLY 60 N 0.08 -0.09 0.57 2.40 0.00 -0.00 -0.23 103.07 105.79 1ka8 h GLY 60 Ca 0.13 0.32 0.06 0.00 0.00 0.00 0.00 47.33 47.83 1ka8 h GLY 60 CO -0.22 -0.20 0.13 1.41 0.00 0.00 0.00 176.54 177.65 1ka8 h LEU 61 N -0.21 0.10 -0.47 3.11 3.38 -0.92 -3.03 115.31 117.27 1ka8 h LEU 61 Ca 0.17 0.06 -0.09 0.00 0.09 0.00 0.00 57.88 58.11 1ka8 h LEU 61 Cb 0.47 0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.26 1ka8 h LEU 61 CO -0.46 0.09 -0.06 1.23 0.09 0.00 0.00 178.44 179.33 1ka8 h GLY 62 N 0.28 0.94 -0.17 0.83 0.00 -0.72 -3.36 103.07 100.88 1ka8 h GLY 62 Ca 0.20 -0.74 0.02 0.00 0.00 0.00 0.00 47.33 46.81 1ka8 h GLY 62 CO -0.22 0.68 -0.10 -0.10 0.00 0.00 0.00 176.54 176.79 1ka8 n LEU 63 N -4.29 -0.18 -0.26 3.11 0.00 -0.15 -0.82 117.00 114.41 1ka8 n LEU 63 Ca 0.00 0.82 0.06 0.00 0.00 0.00 0.00 56.01 56.89 1ka8 n LEU 63 Cb 0.35 -0.30 0.18 0.00 0.00 0.00 0.00 43.42 43.65 1ka8 n LEU 63 CO 0.43 -0.50 0.86 -0.65 0.00 0.00 0.00 177.39 177.53 1ka8 h PRO 64 N 0.00 0.15 0.86 1.96 0.11 -1.72 -0.93 132.00 132.44 1ka8 h PRO 64 Ca 0.03 -0.01 -0.04 0.00 0.11 0.00 0.00 66.00 66.09 1ka8 h PRO 64 Cb 0.07 -0.03 0.01 0.00 0.11 0.00 0.00 31.00 31.15 1ka8 h PRO 64 CO -0.16 0.10 -0.42 0.28 -0.21 0.00 0.00 178.00 177.60 1ka8 h VAL 65 N 0.15 0.00 -0.52 3.15 2.07 -1.15 -2.24 116.25 117.71 1ka8 h VAL 65 Ca 0.43 -0.05 0.07 0.00 0.82 0.00 0.00 66.70 67.96 1ka8 h VAL 65 Cb 0.76 0.00 -0.03 0.00 -1.52 0.00 0.00 31.29 30.50 1ka8 h VAL 65 CO -0.62 0.00 0.35 0.24 0.02 0.00 0.00 177.57 177.56 1ka8 h MET 66 N -1.21 0.41 -0.23 1.57 2.86 -0.88 -1.00 114.93 116.46 1ka8 h MET 66 Ca -0.12 -0.02 -0.02 0.00 -2.06 0.00 0.00 59.70 57.48 1ka8 h MET 66 Cb 0.89 -0.09 -0.01 0.00 0.06 0.00 0.00 31.60 32.45 1ka8 h MET 66 CO 0.19 0.27 0.08 -0.07 1.06 0.00 0.00 176.91 178.44 1ka8 h LEU 67 N 0.42 0.32 -1.02 1.22 3.38 -1.14 -2.09 115.31 116.42 1ka8 h LEU 67 Ca 0.23 -0.19 0.08 0.00 0.09 0.00 0.00 57.88 58.09 1ka8 h LEU 67 Cb 0.37 -0.08 -0.07 0.00 0.09 0.00 0.00 40.66 40.96 1ka8 h LEU 67 CO -0.06 0.43 0.64 0.50 0.09 0.00 0.00 178.44 180.04 1ka8 h LYS 68 N 0.20 1.09 -0.21 1.13 3.11 -0.60 0.14 116.57 121.43 1ka8 h LYS 68 Ca 0.07 -0.07 0.01 0.00 -2.81 0.00 0.00 60.65 57.85 1ka8 h LYS 68 Cb 0.22 -0.25 -0.01 0.00 -1.00 0.00 0.00 32.23 31.19 1ka8 h LYS 68 CO -0.00 0.72 0.14 0.93 -2.81 0.00 0.00 179.45 178.42 1ka8 h GLU 69 N 1.12 0.25 -0.02 1.90 5.08 -0.71 0.33 114.58 122.53 1ka8 h GLU 69 Ca 0.45 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.79 1ka8 h GLU 69 Cb 0.26 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.45 1ka8 h GLU 69 CO -0.20 0.17 0.00 0.66 -1.00 0.00 0.00 179.01 178.64 1ka8 n TYR 70 N -4.51 0.01 -2.07 4.33 4.02 0.32 -4.93 117.16 114.34 1ka8 n TYR 70 Ca 0.00 -0.00 -0.02 0.00 -0.01 0.00 0.00 57.90 57.86 1ka8 n TYR 70 Cb 0.09 0.00 -0.00 0.00 -0.02 0.00 0.00 39.34 39.41 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 0.29 3.56 2.72 0.00 0.12 -5.06 105.19 107.98 1ka8 n GLY 71 Ca 0.19 -0.78 -0.26 0.00 0.00 0.00 0.00 46.02 45.17 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 -0.74 2.93 -0.50 0.99 1.43 -0.23 -4.97 118.68 117.59 1ka8 s LEU 72 Ca 0.00 -0.64 -0.14 0.00 -1.03 0.00 0.00 54.13 52.32 1ka8 s LEU 72 Cb -0.00 -1.58 0.11 0.00 0.03 0.00 0.00 46.19 44.74 1ka8 s LEU 72 CO 0.00 0.09 0.42 0.20 0.23 0.00 0.00 176.35 177.29 1ka8 s ASN 73 N -2.96 6.04 0.41 2.29 0.02 -1.26 -3.49 114.94 115.99 1ka8 s ASN 73 Ca 0.26 -1.64 -0.26 0.00 -1.02 0.00 0.00 52.86 50.20 1ka8 s ASN 73 Cb -0.08 -2.15 -0.08 0.00 0.02 0.00 0.00 41.25 38.96 1ka8 s ASN 73 CO 0.15 -0.74 1.27 -0.47 0.02 0.00 0.00 177.10 177.33 1ka8 s TYR 74 N 1.56 2.86 -0.14 2.20 5.04 -1.26 -4.97 117.35 122.63 1ka8 s TYR 74 Ca 0.04 1.45 -0.04 0.00 -2.44 0.00 0.00 57.07 56.07 1ka8 s TYR 74 Cb -0.27 -3.60 0.07 0.00 0.35 0.00 0.00 41.96 38.51 1ka8 s TYR 74 CO 0.03 -1.93 0.25 -1.21 -1.34 0.00 0.00 175.55 171.36 1ka8 s GLU 75 N -2.29 0.15 0.42 4.97 0.41 -1.26 -5.05 118.70 116.05 1ka8 s GLU 75 Ca 0.58 0.67 0.07 0.00 -0.41 0.00 0.00 54.97 55.88 1ka8 s GLU 75 Cb -0.36 -0.19 -0.04 0.00 -1.78 0.00 0.00 34.13 31.75 1ka8 s GLU 75 CO 0.46 -0.34 0.20 -1.59 -0.49 0.00 0.00 175.26 173.50 1ka8 s LYS 76 N 2.41 2.25 -0.29 1.61 -2.85 -1.26 -1.86 119.74 119.75 1ka8 s LYS 76 Ca 0.02 -1.85 -0.15 0.00 -1.00 0.00 0.00 55.97 52.99 1ka8 s LYS 76 Cb -0.13 -2.00 0.11 0.00 -2.06 0.00 0.00 37.83 33.76 1ka8 s LYS 76 CO -0.09 -0.15 0.80 0.50 0.10 0.00 0.00 175.35 176.51 1ka8 s ARG 77 N -3.94 0.56 0.24 1.78 3.52 -0.07 -4.95 118.95 116.09 1ka8 s ARG 77 Ca 0.40 1.03 -0.30 0.00 -0.13 0.00 0.00 55.73 56.74 1ka8 s ARG 77 Cb 0.03 0.21 -0.09 0.00 -1.56 0.00 0.00 34.95 33.54 1ka8 s ARG 77 CO 0.22 -0.13 1.09 -1.01 -0.81 0.00 0.00 175.30 174.67 1ka8 s HIS 78 N 1.72 3.61 0.24 5.12 3.76 -1.26 -0.66 115.29 127.82 1ka8 s HIS 78 Ca -0.09 1.68 -0.01 0.00 -0.15 0.00 0.00 55.06 56.49 1ka8 s HIS 78 Cb -0.05 -3.26 -0.03 0.00 1.11 0.00 0.00 32.58 30.34 1ka8 s HIS 78 CO -0.18 -0.51 0.24 0.99 -0.85 0.00 0.00 174.74 174.43 1ka8 s THR 79 N -0.85 0.00 0.23 1.30 2.01 0.13 -4.92 115.64 113.54 1ka8 s THR 79 Ca 0.46 -1.89 -0.07 0.00 0.31 0.00 0.00 61.69 60.51 1ka8 s THR 79 Cb -0.31 -2.47 0.21 0.00 0.01 0.00 0.00 72.50 69.94 1ka8 s THR 79 CO 0.38 0.00 1.87 0.07 -0.69 0.00 0.00 174.62 176.25 1ka8 h LYS 80 N 2.43 1.00 -0.32 4.92 2.10 -2.03 -1.76 116.57 122.91 1ka8 h LYS 80 Ca -0.32 -0.06 0.00 0.00 -2.00 0.00 0.00 60.65 58.27 1ka8 h LYS 80 Cb 1.25 -0.23 0.00 0.00 -0.90 0.00 0.00 32.23 32.35 1ka8 h LYS 80 CO 0.46 0.66 0.00 1.04 -2.00 0.00 0.00 179.45 179.61 1ka8 n GLN 81 N -4.58 1.97 0.00 0.07 1.13 -1.26 -5.05 117.38 109.66 1ka8 n GLN 81 Ca 0.11 -1.49 0.00 0.00 -1.94 0.00 0.00 57.00 53.68 1ka8 n GLN 81 Cb 0.12 -1.39 0.00 0.00 0.11 0.00 0.00 30.24 29.08 1ka8 n GLN 81 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1ka8 n GLY 82 N 1.22 0.57 3.68 1.08 0.00 -0.66 -5.01 105.19 106.06 1ka8 n GLY 82 Ca 0.16 -2.19 -0.40 0.00 0.00 0.00 0.00 46.02 43.60 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 -0.49 5.06 -0.07 -0.61 1.09 -1.26 0.20 121.20 125.12 1ka8 s ILE 83 Ca 0.00 1.19 0.02 0.00 -1.10 0.00 0.00 60.65 60.75 1ka8 s ILE 83 Cb 0.00 -3.94 -0.03 0.00 -1.06 0.00 0.00 42.46 37.44 1ka8 s ILE 83 CO 0.00 0.18 -0.10 -1.58 -0.10 0.00 0.00 174.94 173.34 1ka8 s GLN 84 N 1.45 2.75 0.36 2.79 0.74 0.17 -1.37 119.66 126.55 1ka8 s GLN 84 Ca 0.30 -0.61 0.05 0.00 0.05 0.00 0.00 55.36 55.15 1ka8 s GLN 84 Cb -0.16 -2.53 0.05 0.00 1.10 0.00 0.00 33.01 31.47 1ka8 s GLN 84 CO 0.12 0.60 0.44 0.25 -0.55 0.00 0.00 175.29 176.15 1ka8 n THR 85 N 2.39 0.00 -1.82 -0.34 -2.24 0.12 -0.89 114.28 111.50 1ka8 n THR 85 Ca -0.18 -1.27 -0.26 0.00 -2.27 0.00 0.00 64.05 60.07 1ka8 n THR 85 Cb 0.53 -0.56 0.04 0.00 -2.10 0.00 0.00 70.33 68.24 1ka8 n THR 85 CO 0.00 0.00 0.00 -0.46 -0.57 0.00 0.00 175.07 174.04 1ka8 n ASN 86 N -2.39 5.53 -4.33 3.42 6.94 -0.77 0.66 115.26 124.32 1ka8 n ASN 86 Ca 0.07 -3.76 -0.25 0.00 -0.02 0.00 0.00 54.58 50.62 1ka8 n ASN 86 Cb 0.39 -0.51 -0.12 0.00 -2.36 0.00 0.00 39.78 37.17 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 -3.64 2.34 0.07 -4.53 1.43 -1.26 0.90 118.68 113.99 1ka8 s LEU 87 Ca 0.54 -0.75 -0.05 0.00 -1.03 0.00 0.00 54.13 52.84 1ka8 s LEU 87 Cb 0.43 -0.96 -0.02 0.00 0.03 0.00 0.00 46.19 45.68 1ka8 s LEU 87 CO 0.02 0.07 0.09 0.42 0.23 0.00 0.00 176.35 177.18 1ka8 s THR 88 N -1.37 0.18 0.10 5.49 -4.23 0.17 -0.45 115.64 115.53 1ka8 s THR 88 Ca 0.11 -1.48 -0.30 0.00 -1.18 0.00 0.00 61.69 58.84 1ka8 s THR 88 Cb -0.09 -1.43 -0.05 0.00 1.34 0.00 0.00 72.50 72.27 1ka8 s THR 88 CO 0.05 -0.81 0.97 -0.76 -0.54 0.00 0.00 174.62 173.53 1ka8 s LEU 89 N -2.89 4.48 0.96 4.79 1.43 -1.26 -0.61 118.68 125.57 1ka8 s LEU 89 Ca 0.06 1.79 -0.11 0.00 -1.03 0.00 0.00 54.13 54.83 1ka8 s LEU 89 Cb 0.06 -3.59 0.17 0.00 0.03 0.00 0.00 46.19 42.86 1ka8 s LEU 89 CO -0.10 -0.10 1.10 -0.54 0.23 0.00 0.00 176.35 176.93 1ka8 s LYS 90 N 0.15 0.72 0.26 1.70 1.02 -0.24 -4.87 119.74 118.48 1ka8 s LYS 90 Ca 0.48 1.18 -0.02 0.00 0.02 0.00 0.00 55.97 57.62 1ka8 s LYS 90 Cb -0.23 -1.72 0.35 0.00 -0.52 0.00 0.00 37.83 35.70 1ka8 s LYS 90 CO 0.30 -2.72 1.80 1.05 -0.92 0.00 0.00 175.35 174.87 1ka8 h GLU 91 N -1.91 0.89 -0.07 1.68 4.11 -1.96 -2.75 114.58 114.57 1ka8 h GLU 91 Ca -0.49 -0.19 0.02 0.00 0.07 0.00 0.00 59.36 58.77 1ka8 h GLU 91 Cb 1.28 -0.13 -0.00 0.00 0.50 0.00 0.00 28.75 30.40 1ka8 h GLU 91 CO 0.48 0.80 0.13 1.05 0.07 0.00 0.00 179.01 181.53 1ka8 h GLU 92 N 0.85 0.00 -0.97 1.06 9.09 -1.96 -0.59 114.58 122.06 1ka8 h GLU 92 Ca 0.19 0.00 0.01 0.00 0.05 0.00 0.00 59.36 59.61 1ka8 h GLU 92 Cb 0.31 0.00 -0.05 0.00 -1.65 0.00 0.00 28.75 27.36 1ka8 h GLU 92 CO -0.00 0.00 0.64 0.66 0.05 0.00 0.00 179.01 180.36 1ka8 h SER 93 N 0.00 1.11 -0.98 3.06 4.64 -1.83 -1.04 113.55 118.51 1ka8 h SER 93 Ca 0.03 -0.03 0.08 0.00 -0.47 0.00 0.00 61.79 61.40 1ka8 h SER 93 Cb 0.29 -0.27 -0.07 0.00 -0.31 0.00 0.00 62.40 62.03 1ka8 h SER 93 CO -0.00 0.80 0.62 1.88 -0.87 0.00 0.00 176.83 179.26 1ka8 h TYR 94 N 1.31 1.14 0.02 4.77 -1.99 -1.27 -1.72 116.97 119.23 1ka8 h TYR 94 Ca 0.36 0.03 -0.28 0.00 2.00 0.00 0.00 58.73 60.84 1ka8 h TYR 94 Cb -0.13 -0.37 -0.04 0.00 2.00 0.00 0.00 36.73 38.18 1ka8 h TYR 94 CO -0.00 0.55 -1.58 0.78 -0.00 0.00 0.00 178.16 177.91 1ka8 h GLY 95 N 1.09 0.05 0.54 3.88 0.00 -1.61 -3.39 103.07 103.63 1ka8 h GLY 95 Ca 0.44 -0.12 -0.03 0.00 0.00 0.00 0.00 47.33 47.63 1ka8 h GLY 95 CO -0.20 0.10 -0.26 -0.55 0.00 0.00 0.00 176.54 175.64 1ka8 h ASP 96 N 0.01 -0.61 0.00 0.19 3.32 -0.95 -3.45 116.42 114.93 1ka8 h ASP 96 Ca -0.24 0.02 0.00 0.00 0.02 0.00 0.00 57.03 56.83 1ka8 h ASP 96 Cb 1.97 0.16 0.00 0.00 0.22 0.00 0.00 39.33 41.68 1ka8 h ASP 96 CO 0.10 -0.20 -0.06 -2.67 -1.72 0.00 0.00 179.24 174.68 1ka8 n TRP 97 N -5.25 0.00 -1.65 4.55 4.27 -0.83 -5.07 117.44 113.45 1ka8 n TRP 97 Ca -0.09 0.00 -0.54 0.00 -3.89 0.00 0.00 57.50 52.98 1ka8 n TRP 97 Cb 0.29 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 -0.24 2.13 -4.74 5.67 4.77 -0.71 -4.86 117.00 119.02 1ka8 n LEU 98 Ca 0.00 1.09 -0.39 0.00 -0.03 0.00 0.00 56.01 56.68 1ka8 n LEU 98 Cb 0.01 -1.19 0.03 0.00 -2.33 0.00 0.00 43.42 39.94 1ka8 n LEU 98 CO 0.00 -0.69 0.99 -2.65 -1.33 0.00 0.00 177.39 173.71 1ka8 n PRO 99 N 4.00 1.93 0.00 3.23 -0.02 -1.26 -4.87 135.00 138.01 1ka8 n PRO 99 Ca 0.22 0.70 0.14 0.00 -2.02 0.00 0.00 63.50 62.53 1ka8 n PRO 99 Cb 0.18 -2.56 0.44 0.00 -0.02 0.00 0.00 33.50 31.53 1ka8 n PRO 99 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11