#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 1.48 -3.24 2.24 0.00 -1.26 -5.07 120.51 114.67 1ka8 n ALA 2 Ca 0.00 -1.00 -0.14 0.00 0.00 0.00 0.00 53.44 52.30 1ka8 n ALA 2 Cb 0.00 -0.01 0.07 0.00 0.00 0.00 0.00 19.45 19.50 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 -3.29 -6.71 -0.16 0.00 2.03 -1.26 -4.94 116.55 102.22 1ka8 n ASP 3 Ca -0.42 -0.68 -0.02 0.00 0.52 0.00 0.00 54.79 54.19 1ka8 n ASP 3 Cb 0.93 -5.22 0.21 0.00 -0.72 0.00 0.00 41.12 36.31 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 -1.01 0.88 -0.95 -0.67 0.13 -2.00 -2.61 132.00 125.77 1ka8 h PRO 4 Ca -0.58 -0.14 0.13 0.00 -0.87 0.00 0.00 66.00 64.53 1ka8 h PRO 4 Cb 1.30 -0.15 -0.09 0.00 0.13 0.00 0.00 31.00 32.19 1ka8 h PRO 4 CO 0.43 0.72 0.58 1.15 -0.23 0.00 0.00 178.00 180.66 1ka8 h THR 5 N 0.86 0.87 -0.31 1.56 2.02 -2.00 0.30 112.91 116.22 1ka8 h THR 5 Ca 0.20 -0.31 -0.01 0.00 0.77 0.00 0.00 66.41 67.07 1ka8 h THR 5 Cb 0.18 -0.10 -0.01 0.00 -1.74 0.00 0.00 68.15 66.48 1ka8 h THR 5 CO -0.02 0.16 0.15 0.15 0.37 0.00 0.00 175.52 176.34 1ka8 h PHE 6 N 0.89 0.45 -0.33 3.16 3.57 -1.85 -2.38 116.94 120.45 1ka8 h PHE 6 Ca 0.48 -0.02 0.07 0.00 3.53 0.00 0.00 57.97 62.03 1ka8 h PHE 6 Cb 0.53 -0.14 -0.06 0.00 2.79 0.00 0.00 35.95 39.06 1ka8 h PHE 6 CO -0.02 0.40 -0.09 -0.44 -2.23 0.00 0.00 178.31 175.92 1ka8 h ASP 7 N 0.37 -0.34 -0.53 0.41 3.32 -1.00 -1.88 116.42 116.78 1ka8 h ASP 7 Ca 0.11 0.10 0.09 0.00 0.02 0.00 0.00 57.03 57.35 1ka8 h ASP 7 Cb 0.12 0.22 -0.07 0.00 0.22 0.00 0.00 39.33 39.81 1ka8 h ASP 7 CO -0.01 -0.12 0.15 0.15 -1.72 0.00 0.00 179.24 177.69 1ka8 h PHE 8 N -0.01 0.26 0.00 4.55 3.57 -0.83 0.37 116.94 124.84 1ka8 h PHE 8 Ca 0.16 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.69 1ka8 h PHE 8 Cb 0.26 -0.03 0.00 0.00 2.79 0.00 0.00 35.95 38.96 1ka8 h PHE 8 CO -0.32 0.04 0.14 0.82 -2.23 0.00 0.00 178.31 176.77 1ka8 h ILE 9 N 0.31 0.00 0.00 1.41 1.08 -0.82 0.28 117.51 119.77 1ka8 h ILE 9 Ca 0.27 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.74 1ka8 h ILE 9 Cb 0.34 0.65 0.00 0.00 -3.07 0.00 0.00 36.82 34.74 1ka8 h ILE 9 CO -0.31 0.00 0.00 1.23 -0.69 0.00 0.00 178.15 178.38 1ka8 h GLY 10 N 0.00 0.00 -2.16 5.37 0.00 0.08 -2.85 103.07 103.51 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 -2.92 0.97 -4.39 5.60 4.02 0.98 -4.93 117.16 116.50 1ka8 n TYR 11 Ca 0.02 -0.38 -0.31 0.00 -0.01 0.00 0.00 57.90 57.22 1ka8 n TYR 11 Cb 0.35 -0.20 -0.10 0.00 -0.02 0.00 0.00 39.34 39.37 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 -1.38 3.07 0.08 7.72 1.43 -1.08 -0.89 118.68 127.63 1ka8 s LEU 12 Ca 0.32 -0.26 0.07 0.00 -1.03 0.00 0.00 54.13 53.22 1ka8 s LEU 12 Cb 0.21 -1.81 -0.03 0.00 0.03 0.00 0.00 46.19 44.59 1ka8 s LEU 12 CO 0.14 0.24 -0.18 -1.61 0.23 0.00 0.00 176.35 175.17 1ka8 s GLU 13 N -1.74 1.02 0.13 1.70 2.02 0.45 -4.83 118.70 117.45 1ka8 s GLU 13 Ca 0.19 -1.02 -0.06 0.00 0.02 0.00 0.00 54.97 54.10 1ka8 s GLU 13 Cb -0.11 -1.16 -0.06 0.00 0.10 0.00 0.00 34.13 32.91 1ka8 s GLU 13 CO 0.10 0.27 0.38 0.95 0.02 0.00 0.00 175.26 176.98 1ka8 s THR 14 N -1.13 5.16 0.14 3.63 -4.23 -1.26 -0.61 115.64 117.35 1ka8 s THR 14 Ca 0.03 0.12 0.06 0.00 -1.18 0.00 0.00 61.69 60.71 1ka8 s THR 14 Cb -0.10 -3.62 -0.04 0.00 1.34 0.00 0.00 72.50 70.08 1ka8 s THR 14 CO 0.03 0.10 0.05 -0.76 -0.54 0.00 0.00 174.62 173.50 1ka8 s LEU 15 N -2.48 3.56 0.56 4.79 1.43 0.31 -4.92 118.68 121.93 1ka8 s LEU 15 Ca 0.39 -0.22 0.29 0.00 -1.03 0.00 0.00 54.13 53.55 1ka8 s LEU 15 Cb -0.12 -2.22 1.55 0.00 0.03 0.00 0.00 46.19 45.43 1ka8 s LEU 15 CO 0.23 0.11 1.86 -0.65 0.23 0.00 0.00 176.35 178.12 1ka8 h PRO 16 N 2.83 0.00 -3.33 1.29 0.11 -1.99 -3.43 132.00 127.48 1ka8 h PRO 16 Ca -0.47 0.00 -0.06 0.00 0.11 0.00 0.00 66.00 65.58 1ka8 h PRO 16 Cb 1.19 0.00 -0.14 0.00 0.11 0.00 0.00 31.00 32.16 1ka8 h PRO 16 CO 0.61 0.00 -0.09 1.14 -0.21 0.00 0.00 178.00 179.45 1ka8 s GLN 17 N -3.90 1.03 -0.21 1.05 0.00 -1.26 -5.05 119.66 111.33 1ka8 s GLN 17 Ca -0.03 -0.65 -0.17 0.00 -0.00 0.00 0.00 55.36 54.51 1ka8 s GLN 17 Cb 0.08 0.45 -0.19 0.00 0.00 0.00 0.00 33.01 33.35 1ka8 s GLN 17 CO 0.26 -0.39 1.50 -2.37 0.00 0.00 0.00 175.29 174.29 1ka8 n THR 18 N -0.08 0.51 -1.71 3.63 5.66 -1.26 -4.18 114.28 116.85 1ka8 n THR 18 Ca -0.16 -0.38 0.03 0.00 -3.05 0.00 0.00 64.05 60.49 1ka8 n THR 18 Cb 0.63 -1.90 0.05 0.00 -1.55 0.00 0.00 70.33 67.56 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 7.00 0.76 -0.25 1.09 3.41 -1.05 -4.74 113.62 119.85 1ka8 n SER 19 Ca 0.32 -2.35 0.00 0.00 -0.26 0.00 0.00 58.87 56.58 1ka8 n SER 19 Cb 0.25 -0.28 0.00 0.00 -0.26 0.00 0.00 64.21 63.93 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 -0.45 1.32 3.71 5.00 0.00 0.14 -4.97 105.19 109.95 1ka8 n GLY 20 Ca 0.05 -1.54 -0.31 0.00 0.00 0.00 0.00 46.02 44.23 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 2.07 1.53 -0.07 1.61 -1.94 0.45 -4.48 119.30 118.47 1ka8 s MET 21 Ca 0.00 1.32 -0.07 0.00 -1.71 0.00 0.00 55.69 55.23 1ka8 s MET 21 Cb 0.00 -1.80 -0.04 0.00 2.01 0.00 0.00 34.83 34.99 1ka8 s MET 21 CO 0.00 -2.20 0.19 0.71 -0.01 0.00 0.00 175.02 173.71 1ka8 s TYR 22 N -2.78 3.60 -1.36 -0.03 1.51 0.57 -0.05 117.35 118.81 1ka8 s TYR 22 Ca 0.64 0.53 -0.15 0.00 -1.01 0.00 0.00 57.07 57.08 1ka8 s TYR 22 Cb -0.20 -1.95 0.07 0.00 -0.11 0.00 0.00 41.96 39.77 1ka8 s TYR 22 CO 0.57 0.70 1.93 -0.12 -1.11 0.00 0.00 175.55 177.52 1ka8 n MET 23 N 1.62 3.10 0.00 -0.62 0.00 -0.59 0.86 117.12 121.48 1ka8 n MET 23 Ca -0.16 -3.05 0.00 0.00 -0.00 0.00 0.00 57.70 54.48 1ka8 n MET 23 Cb 0.54 -3.34 0.00 0.00 0.00 0.00 0.00 33.22 30.42 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 4.59 -1.81 3.69 -5.12 0.00 -1.26 -4.76 105.19 100.52 1ka8 n GLY 24 Ca 0.49 -0.55 -0.08 0.00 0.00 0.00 0.00 46.02 45.88 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 -2.43 -0.33 0.61 1.61 6.03 -1.26 -4.80 114.94 114.37 1ka8 s ASN 25 Ca 0.00 -0.35 0.39 0.00 -1.03 0.00 0.00 52.86 51.87 1ka8 s ASN 25 Cb 0.00 0.61 1.90 0.00 -3.03 0.00 0.00 41.25 40.73 1ka8 s ASN 25 CO 0.00 -1.08 2.18 0.00 -2.03 0.00 0.00 177.10 176.17 1ka8 h ALA 26 N 2.00 1.02 -0.17 3.54 0.00 -1.97 -3.11 119.26 120.57 1ka8 h ALA 26 Ca -0.24 -0.01 -0.12 0.00 0.00 0.00 0.00 54.91 54.54 1ka8 h ALA 26 Cb 1.26 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.05 1ka8 h ALA 26 CO 0.28 0.01 -0.36 0.77 0.00 0.00 0.00 179.25 179.95 1ka8 h SER 27 N 0.00 0.60 -1.25 0.00 0.02 -2.04 -3.42 113.55 107.45 1ka8 h SER 27 Ca -0.00 -0.56 -0.65 0.00 -0.84 0.00 0.00 61.79 59.74 1ka8 h SER 27 Cb 0.25 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 62.61 1ka8 h SER 27 CO 0.00 1.05 1.44 -0.38 -1.14 0.00 0.00 176.83 177.80 1ka8 n ILE 28 N -4.31 0.21 0.00 3.27 5.41 -1.18 -4.92 119.36 117.83 1ka8 n ILE 28 Ca -0.06 -0.31 0.00 0.00 1.00 0.00 0.00 62.75 63.38 1ka8 n ILE 28 Cb 0.51 -1.83 0.00 0.00 -0.71 0.00 0.00 39.64 37.61 1ka8 n ILE 28 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1ka8 n ILE 29 N 7.34 0.00 -1.03 1.39 0.13 -1.26 -4.49 119.36 121.43 1ka8 n ILE 29 Ca 0.39 0.00 -0.47 0.00 -1.10 0.00 0.00 62.75 61.57 1ka8 n ILE 29 Cb 0.28 -0.40 -0.10 0.00 -0.84 0.00 0.00 39.64 38.57 1ka8 n ILE 29 CO 0.00 0.00 0.00 -2.65 2.80 0.00 0.00 176.55 176.70 1ka8 n PRO 30 N 0.00 0.00 -0.87 9.51 -0.02 -1.26 -4.67 135.00 137.69 1ka8 n PRO 30 Ca 0.00 0.00 -0.31 0.00 -2.02 0.00 0.00 63.50 61.17 1ka8 n PRO 30 Cb 0.00 -1.22 0.14 0.00 -0.02 0.00 0.00 33.50 32.41 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 5.11 1.38 -0.37 -0.52 1.81 -1.26 -5.00 118.95 120.11 1ka8 s ARG 31 Ca 0.99 1.46 0.02 0.00 -1.72 0.00 0.00 55.73 56.47 1ka8 s ARG 31 Cb -1.20 -1.78 0.15 0.00 -0.45 0.00 0.00 34.95 31.68 1ka8 s ARG 31 CO 0.52 -2.35 0.28 1.21 -0.68 0.00 0.00 175.30 174.29 1ka8 s ASN 32 N -2.85 2.15 0.58 0.23 3.84 -1.26 -5.00 114.94 112.63 1ka8 s ASN 32 Ca 0.65 -2.22 0.27 0.00 0.21 0.00 0.00 52.86 51.78 1ka8 s ASN 32 Cb -0.21 -0.13 1.69 0.00 -0.55 0.00 0.00 41.25 42.05 1ka8 s ASN 32 CO 0.57 -0.26 2.22 1.88 -2.79 0.00 0.00 177.10 178.71 1ka8 h TYR 33 N 6.70 0.00 0.00 0.43 -1.99 -1.87 -1.44 116.97 118.80 1ka8 h TYR 33 Ca 0.10 0.00 -0.15 0.00 2.00 0.00 0.00 58.73 60.68 1ka8 h TYR 33 Cb 0.98 0.00 -0.03 0.00 2.00 0.00 0.00 36.73 39.69 1ka8 h TYR 33 CO 0.37 0.00 -1.15 0.00 -0.00 0.00 0.00 178.16 177.38 1ka8 h ARG 34 N 0.00 0.00 0.08 4.88 -0.00 -1.96 -3.35 114.38 114.03 1ka8 h ARG 34 Ca 0.01 0.00 -0.33 0.00 -0.50 0.00 0.00 59.98 59.16 1ka8 h ARG 34 Cb 0.06 0.00 -0.03 0.00 0.00 0.00 0.00 29.97 30.01 1ka8 h ARG 34 CO -0.00 0.37 -1.82 1.17 0.00 0.00 0.00 179.97 179.69 1ka8 n LYS 35 N -2.99 0.69 -3.76 0.04 4.81 -0.94 -4.87 118.16 111.13 1ka8 n LYS 35 Ca -0.06 0.35 -0.36 0.00 -0.87 0.00 0.00 58.31 57.37 1ka8 n LYS 35 Cb 0.81 -1.71 -0.13 0.00 0.02 0.00 0.00 35.03 34.03 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 -2.50 3.08 0.20 5.64 1.51 -0.59 -0.31 117.35 124.38 1ka8 s TYR 36 Ca -0.25 -0.43 -0.11 0.00 -1.01 0.00 0.00 57.07 55.27 1ka8 s TYR 36 Cb 0.07 -2.23 0.24 0.00 -0.11 0.00 0.00 41.96 39.92 1ka8 s TYR 36 CO 0.70 -0.35 1.73 1.25 -1.11 0.00 0.00 175.55 177.77 1ka8 h LEU 37 N 8.21 0.14 -0.70 -1.29 5.85 0.16 0.06 115.31 127.73 1ka8 h LEU 37 Ca -0.38 0.08 0.02 0.00 0.84 0.00 0.00 57.88 58.43 1ka8 h LEU 37 Cb 1.17 0.08 -0.04 0.00 0.37 0.00 0.00 40.66 42.25 1ka8 h LEU 37 CO 0.58 0.09 0.45 0.22 -0.34 0.00 0.00 178.44 179.45 1ka8 h TYR 38 N 0.34 0.85 -0.67 1.25 3.20 -1.87 0.33 116.97 120.40 1ka8 h TYR 38 Ca 0.28 0.02 -0.03 0.00 3.14 0.00 0.00 58.73 62.14 1ka8 h TYR 38 Cb 0.35 -0.28 -0.03 0.00 1.54 0.00 0.00 36.73 38.31 1ka8 h TYR 38 CO -0.19 0.52 0.29 0.45 -1.64 0.00 0.00 178.16 177.59 1ka8 h HIS 39 N 0.91 0.99 -0.48 -3.82 3.86 -1.57 -0.92 115.15 114.11 1ka8 h HIS 39 Ca 0.27 -0.06 0.06 0.00 -1.16 0.00 0.00 60.37 59.48 1ka8 h HIS 39 Cb -0.05 -0.30 -0.06 0.00 1.06 0.00 0.00 27.41 28.06 1ka8 h HIS 39 CO -0.03 0.76 0.17 0.00 0.86 0.00 0.00 177.93 179.69 1ka8 h ALA 40 N 1.13 0.59 0.09 2.45 0.00 -0.27 -0.78 119.26 122.47 1ka8 h ALA 40 Ca 0.23 0.06 0.02 0.00 0.00 0.00 0.00 54.91 55.22 1ka8 h ALA 40 Cb 0.16 0.04 -0.04 0.00 0.00 0.00 0.00 17.79 17.95 1ka8 h ALA 40 CO -0.02 -0.22 -0.31 -0.92 0.00 0.00 0.00 179.25 177.78 1ka8 h TYR 41 N 0.35 -0.84 -0.46 0.00 3.20 -0.16 -1.38 116.97 117.68 1ka8 h TYR 41 Ca 0.23 0.02 0.08 0.00 3.14 0.00 0.00 58.73 62.20 1ka8 h TYR 41 Cb 0.24 0.36 -0.07 0.00 1.54 0.00 0.00 36.73 38.80 1ka8 h TYR 41 CO -0.16 -0.41 0.07 -0.07 -1.64 0.00 0.00 178.16 175.95 1ka8 h LEU 42 N -0.51 -0.04 -0.65 2.82 3.38 -0.68 -1.16 115.31 118.47 1ka8 h LEU 42 Ca 0.04 0.09 0.13 0.00 0.09 0.00 0.00 57.88 58.22 1ka8 h LEU 42 Cb 0.55 0.13 -0.09 0.00 0.09 0.00 0.00 40.66 41.34 1ka8 h LEU 42 CO -0.20 0.01 0.16 0.00 0.09 0.00 0.00 178.44 178.50 1ka8 h ALA 43 N 1.37 0.80 0.61 1.53 0.00 -0.67 0.92 119.26 123.82 1ka8 h ALA 43 Ca 0.23 0.14 -0.03 0.00 0.00 0.00 0.00 54.91 55.25 1ka8 h ALA 43 Cb 0.31 0.18 0.01 0.00 0.00 0.00 0.00 17.79 18.28 1ka8 h ALA 43 CO -0.32 -0.30 -0.29 -0.92 0.00 0.00 0.00 179.25 177.42 1ka8 h TYR 44 N 0.29 -0.76 -0.27 0.00 3.20 -0.36 0.13 116.97 119.19 1ka8 h TYR 44 Ca 0.35 -0.02 0.06 0.00 3.14 0.00 0.00 58.73 62.26 1ka8 h TYR 44 Cb 0.53 0.25 -0.08 0.00 1.54 0.00 0.00 36.73 38.98 1ka8 h TYR 44 CO -0.24 -0.43 -0.30 0.52 -1.64 0.00 0.00 178.16 176.07 1ka8 h MET 45 N -0.98 -0.28 -0.37 1.82 2.86 -0.94 0.96 114.93 117.98 1ka8 h MET 45 Ca -0.08 0.02 0.06 0.00 -2.06 0.00 0.00 59.70 57.64 1ka8 h MET 45 Cb 0.68 0.06 -0.05 0.00 0.06 0.00 0.00 31.60 32.35 1ka8 h MET 45 CO 0.14 -0.19 0.05 1.49 1.06 0.00 0.00 176.91 179.46 1ka8 h GLU 46 N -0.30 0.16 -0.09 1.72 4.22 -0.77 0.44 114.58 119.96 1ka8 h GLU 46 Ca 0.14 -0.01 0.03 0.00 0.08 0.00 0.00 59.36 59.59 1ka8 h GLU 46 Cb 0.52 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.73 1ka8 h GLU 46 CO -0.44 0.10 0.10 0.00 -2.18 0.00 0.00 179.01 176.60 1ka8 h ALA 47 N 1.30 1.66 -0.57 2.92 0.00 0.61 -1.71 119.26 123.47 1ka8 h ALA 47 Ca 0.18 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.09 1ka8 h ALA 47 Cb 0.23 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.03 1ka8 h ALA 47 CO -0.26 -0.14 0.00 0.09 0.00 0.00 0.00 179.25 178.93 1ka8 n ASN 48 N -3.82 4.39 -0.92 0.00 3.02 0.20 -4.98 115.26 113.16 1ka8 n ASN 48 Ca -0.01 -2.44 -0.06 0.00 -0.03 0.00 0.00 54.58 52.05 1ka8 n ASN 48 Cb 0.20 -0.52 0.01 0.00 -0.61 0.00 0.00 39.78 38.85 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 0.88 0.28 3.34 7.41 0.00 -0.64 -5.03 105.19 111.43 1ka8 n GLY 49 Ca 0.23 -0.56 -0.33 0.00 0.00 0.00 0.00 46.02 45.36 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 -2.59 2.84 -0.13 1.61 1.51 -0.82 -4.97 117.35 114.80 1ka8 s TYR 50 Ca 0.06 -0.77 0.18 0.00 -1.01 0.00 0.00 57.07 55.52 1ka8 s TYR 50 Cb -0.03 -1.90 -0.23 0.00 -0.11 0.00 0.00 41.96 39.70 1ka8 s TYR 50 CO 0.07 -0.32 0.44 0.54 -1.11 0.00 0.00 175.55 175.17 1ka8 n ARG 51 N 3.85 0.66 -3.32 -0.62 3.00 -1.26 -4.05 116.66 114.92 1ka8 n ARG 51 Ca -0.18 0.07 -0.43 0.00 -0.01 0.00 0.00 57.85 57.29 1ka8 n ARG 51 Cb 0.52 -1.64 -0.08 0.00 0.00 0.00 0.00 32.46 31.26 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 -5.49 6.18 0.17 0.55 6.03 -1.26 -5.06 114.94 116.07 1ka8 s ASN 52 Ca -0.07 -0.83 0.11 0.00 -1.03 0.00 0.00 52.86 51.04 1ka8 s ASN 52 Cb 0.08 -2.22 -0.04 0.00 -3.03 0.00 0.00 41.25 36.04 1ka8 s ASN 52 CO 0.84 -0.62 -0.21 0.68 -2.03 0.00 0.00 177.10 175.75 1ka8 s VAL 53 N 2.09 2.54 0.49 3.54 -7.23 -1.26 -5.11 120.40 115.47 1ka8 s VAL 53 Ca 0.11 -1.85 -0.24 0.00 -1.81 0.00 0.00 61.98 58.19 1ka8 s VAL 53 Cb -0.19 -2.21 -0.07 0.00 0.56 0.00 0.00 36.38 34.48 1ka8 s VAL 53 CO 0.12 -0.05 1.40 -0.76 -0.31 0.00 0.00 175.10 175.50 1ka8 s LEU 54 N -2.52 4.01 0.93 1.32 1.43 -1.26 -4.98 118.68 117.61 1ka8 s LEU 54 Ca 0.20 2.86 -0.12 0.00 -1.03 0.00 0.00 54.13 56.04 1ka8 s LEU 54 Cb -0.09 -4.07 0.15 0.00 0.03 0.00 0.00 46.19 42.21 1ka8 s LEU 54 CO 0.10 -1.34 1.10 -0.94 0.23 0.00 0.00 176.35 175.50 1ka8 s SER 55 N -0.69 3.23 0.12 2.29 1.04 -1.26 -4.65 113.70 113.78 1ka8 s SER 55 Ca 0.65 1.21 -0.21 0.00 0.48 0.00 0.00 55.95 58.08 1ka8 s SER 55 Cb -0.42 -1.86 -0.06 0.00 0.10 0.00 0.00 66.02 63.77 1ka8 s SER 55 CO 0.53 -2.75 1.71 0.25 0.98 0.00 0.00 173.24 173.95 1ka8 h LEU 56 N -1.63 -0.16 -0.39 2.42 5.85 -1.98 0.49 115.31 119.91 1ka8 h LEU 56 Ca -0.52 0.05 0.03 0.00 0.84 0.00 0.00 57.88 58.29 1ka8 h LEU 56 Cb 1.31 0.10 -0.04 0.00 0.37 0.00 0.00 40.66 42.41 1ka8 h LEU 56 CO 0.58 -0.06 0.18 0.50 -0.34 0.00 0.00 178.44 179.30 1ka8 h LYS 57 N -0.01 0.36 -0.34 1.25 3.64 -1.99 0.44 116.57 119.92 1ka8 h LYS 57 Ca 0.07 -0.02 -0.07 0.00 -1.27 0.00 0.00 60.65 59.36 1ka8 h LYS 57 Cb 0.12 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 31.85 1ka8 h LYS 57 CO -0.16 0.24 -0.06 0.52 -2.27 0.00 0.00 179.45 177.72 1ka8 h MET 58 N 0.37 0.64 -0.44 1.90 2.86 -1.83 -2.35 114.93 116.08 1ka8 h MET 58 Ca 0.17 -0.23 0.05 0.00 -2.06 0.00 0.00 59.70 57.62 1ka8 h MET 58 Cb 0.10 -0.04 -0.04 0.00 0.06 0.00 0.00 31.60 31.68 1ka8 h MET 58 CO -0.14 0.80 0.19 0.35 1.06 0.00 0.00 176.91 179.17 1ka8 h PHE 59 N 0.43 0.34 -0.32 -0.22 3.57 0.41 -1.59 116.94 119.55 1ka8 h PHE 59 Ca 0.09 0.02 0.07 0.00 3.53 0.00 0.00 57.97 61.67 1ka8 h PHE 59 Cb 0.55 -0.09 -0.06 0.00 2.79 0.00 0.00 35.95 39.14 1ka8 h PHE 59 CO 0.05 0.15 -0.09 0.78 -2.23 0.00 0.00 178.31 176.96 1ka8 h GLY 60 N 0.38 0.21 1.00 2.40 0.00 0.04 -0.09 103.07 107.00 1ka8 h GLY 60 Ca 0.20 0.12 -0.01 0.00 0.00 0.00 0.00 47.33 47.64 1ka8 h GLY 60 CO -0.17 -0.13 0.37 1.41 0.00 0.00 0.00 176.54 178.01 1ka8 h LEU 61 N -0.02 0.79 -0.44 3.11 3.38 -0.93 -3.07 115.31 118.13 1ka8 h LEU 61 Ca 0.16 -0.08 -0.09 0.00 0.09 0.00 0.00 57.88 57.96 1ka8 h LEU 61 Cb 0.26 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.79 1ka8 h LEU 61 CO -0.34 0.64 -0.06 1.23 0.09 0.00 0.00 178.44 179.99 1ka8 h GLY 62 N 0.87 0.89 -0.20 0.83 0.00 -0.87 -3.36 103.07 101.23 1ka8 h GLY 62 Ca 0.23 -0.71 0.02 0.00 0.00 0.00 0.00 47.33 46.87 1ka8 h GLY 62 CO -0.04 0.65 -0.12 -0.10 0.00 0.00 0.00 176.54 176.93 1ka8 n LEU 63 N -4.32 -0.22 -0.29 3.11 0.00 -0.09 -0.65 117.00 114.54 1ka8 n LEU 63 Ca -0.00 0.88 0.12 0.00 0.00 0.00 0.00 56.01 57.00 1ka8 n LEU 63 Cb 0.35 -0.30 0.28 0.00 0.00 0.00 0.00 43.42 43.74 1ka8 n LEU 63 CO 0.43 -0.55 1.00 -0.65 0.00 0.00 0.00 177.39 177.61 1ka8 h PRO 64 N 0.00 0.32 0.14 1.96 0.11 -1.72 -0.43 132.00 132.37 1ka8 h PRO 64 Ca 0.03 -0.02 -0.01 0.00 0.11 0.00 0.00 66.00 66.12 1ka8 h PRO 64 Cb 0.08 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 31.12 1ka8 h PRO 64 CO -0.19 0.21 -0.07 0.28 -0.21 0.00 0.00 178.00 178.02 1ka8 h VAL 65 N 0.33 1.01 -0.57 3.15 2.07 -1.07 -2.00 116.25 119.17 1ka8 h VAL 65 Ca 0.53 -0.94 0.02 0.00 0.82 0.00 0.00 66.70 67.14 1ka8 h VAL 65 Cb 1.01 1.56 -0.03 0.00 -1.52 0.00 0.00 31.29 32.31 1ka8 h VAL 65 CO -0.56 0.21 0.38 0.24 0.02 0.00 0.00 177.57 177.86 1ka8 h MET 66 N -0.66 0.68 -0.22 1.57 2.86 -0.80 -0.61 114.93 117.75 1ka8 h MET 66 Ca -0.02 -0.04 -0.01 0.00 -2.06 0.00 0.00 59.70 57.57 1ka8 h MET 66 Cb 0.49 -0.15 -0.01 0.00 0.06 0.00 0.00 31.60 31.99 1ka8 h MET 66 CO 0.03 0.45 0.10 -0.07 1.06 0.00 0.00 176.91 178.48 1ka8 h LEU 67 N 0.70 0.29 -1.30 1.22 3.38 -1.06 -1.54 115.31 117.01 1ka8 h LEU 67 Ca 0.22 -0.13 0.05 0.00 0.09 0.00 0.00 57.88 58.11 1ka8 h LEU 67 Cb 0.03 -0.07 -0.05 0.00 0.09 0.00 0.00 40.66 40.66 1ka8 h LEU 67 CO -0.06 0.34 0.50 0.50 0.09 0.00 0.00 178.44 179.82 1ka8 h LYS 68 N 0.22 0.85 -0.00 1.13 1.63 -0.52 0.22 116.57 120.10 1ka8 h LYS 68 Ca 0.07 -0.05 -0.02 0.00 -0.85 0.00 0.00 60.65 59.81 1ka8 h LYS 68 Cb 0.13 -0.19 -0.00 0.00 -0.60 0.00 0.00 32.23 31.57 1ka8 h LYS 68 CO -0.01 0.57 -0.07 0.93 -3.45 0.00 0.00 179.45 177.42 1ka8 h GLU 69 N 0.88 0.00 -0.03 1.90 5.08 -0.19 0.31 114.58 122.53 1ka8 h GLU 69 Ca 0.31 -0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.67 1ka8 h GLU 69 Cb 0.14 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.38 1ka8 h GLU 69 CO -0.10 0.07 0.00 0.66 -1.00 0.00 0.00 179.01 178.64 1ka8 n TYR 70 N -4.45 0.03 -1.96 4.33 4.02 0.64 -4.92 117.16 114.84 1ka8 n TYR 70 Ca -0.03 -0.01 -0.03 0.00 -0.01 0.00 0.00 57.90 57.82 1ka8 n TYR 70 Cb 0.15 0.00 -0.00 0.00 -0.02 0.00 0.00 39.34 39.47 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 3.58 2.72 0.00 0.11 -5.05 105.19 107.99 1ka8 n GLY 71 Ca 0.19 -0.80 -0.27 0.00 0.00 0.00 0.00 46.02 45.14 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 -0.73 3.01 -0.41 0.99 1.43 -0.42 -4.98 118.68 117.58 1ka8 s LEU 72 Ca 0.00 -0.52 -0.08 0.00 -1.03 0.00 0.00 54.13 52.50 1ka8 s LEU 72 Cb 0.00 -1.72 0.08 0.00 0.03 0.00 0.00 46.19 44.58 1ka8 s LEU 72 CO 0.00 0.12 0.23 0.20 0.23 0.00 0.00 176.35 177.13 1ka8 s ASN 73 N -2.70 5.53 0.34 2.29 0.01 -1.26 -3.46 114.94 115.68 1ka8 s ASN 73 Ca 0.24 -1.56 -0.29 0.00 -0.71 0.00 0.00 52.86 50.54 1ka8 s ASN 73 Cb -0.09 -1.95 -0.10 0.00 0.41 0.00 0.00 41.25 39.52 1ka8 s ASN 73 CO 0.15 -0.52 1.33 -0.47 -1.51 0.00 0.00 177.10 176.09 1ka8 s TYR 74 N 1.37 2.98 -0.09 2.20 5.04 -1.26 -4.97 117.35 122.63 1ka8 s TYR 74 Ca 0.03 1.37 -0.04 0.00 -2.44 0.00 0.00 57.07 56.00 1ka8 s TYR 74 Cb -0.23 -3.73 0.05 0.00 0.35 0.00 0.00 41.96 38.40 1ka8 s TYR 74 CO 0.01 -2.04 0.17 -2.00 -1.34 0.00 0.00 175.55 170.36 1ka8 s GLU 75 N -1.80 0.06 0.46 4.97 2.56 -1.26 -5.05 118.70 118.64 1ka8 s GLU 75 Ca 0.50 0.56 0.05 0.00 0.00 0.00 0.00 54.97 56.08 1ka8 s GLU 75 Cb -0.41 -0.22 -0.03 0.00 2.00 0.00 0.00 34.13 35.47 1ka8 s GLU 75 CO 0.54 -0.28 0.17 -1.59 -0.56 0.00 0.00 175.26 173.54 1ka8 s LYS 76 N 2.11 2.20 -0.29 4.30 -2.85 -1.26 -1.87 119.74 122.08 1ka8 s LYS 76 Ca 0.01 -2.04 -0.21 0.00 -1.00 0.00 0.00 55.97 52.74 1ka8 s LYS 76 Cb -0.12 -1.87 0.13 0.00 -2.06 0.00 0.00 37.83 33.91 1ka8 s LYS 76 CO -0.06 -0.27 0.99 0.50 0.10 0.00 0.00 175.35 176.61 1ka8 s ARG 77 N -3.96 0.46 0.10 1.78 3.00 -0.43 -4.96 118.95 114.94 1ka8 s ARG 77 Ca 0.31 0.66 -0.30 0.00 -1.00 0.00 0.00 55.73 55.39 1ka8 s ARG 77 Cb 0.03 0.16 -0.06 0.00 0.00 0.00 0.00 34.95 35.08 1ka8 s ARG 77 CO 0.17 -0.07 0.99 -1.01 0.00 0.00 0.00 175.30 175.38 1ka8 s HIS 78 N 0.80 3.75 0.17 5.12 3.76 -1.26 -0.31 115.29 127.32 1ka8 s HIS 78 Ca -0.03 1.74 -0.03 0.00 -0.15 0.00 0.00 55.06 56.59 1ka8 s HIS 78 Cb -0.04 -3.11 -0.03 0.00 1.11 0.00 0.00 32.58 30.51 1ka8 s HIS 78 CO -0.11 0.02 0.15 0.95 -0.85 0.00 0.00 174.74 174.90 1ka8 s THR 79 N 0.14 0.05 0.59 1.30 -4.23 0.24 -4.93 115.64 108.80 1ka8 s THR 79 Ca 0.48 -1.82 0.29 0.00 -1.18 0.00 0.00 61.69 59.46 1ka8 s THR 79 Cb -0.24 -2.19 0.39 0.00 1.34 0.00 0.00 72.50 71.80 1ka8 s THR 79 CO 0.30 -0.24 1.86 0.07 -0.54 0.00 0.00 174.62 176.07 1ka8 h LYS 80 N 2.68 0.00 -0.56 3.99 -0.00 -2.03 0.40 116.57 121.05 1ka8 h LYS 80 Ca -0.34 0.00 0.00 0.00 -0.00 0.00 0.00 60.65 60.31 1ka8 h LYS 80 Cb 1.23 0.00 0.00 0.00 -0.00 0.00 0.00 32.23 33.46 1ka8 h LYS 80 CO 0.53 0.00 0.00 1.04 -0.00 0.00 0.00 179.45 181.02 1ka8 n GLN 81 N -3.68 2.68 0.00 0.07 3.00 -1.26 -5.09 117.38 113.09 1ka8 n GLN 81 Ca 0.10 -2.40 0.00 0.00 -0.01 0.00 0.00 57.00 54.68 1ka8 n GLN 81 Cb 0.73 -1.47 0.00 0.00 0.00 0.00 0.00 30.24 29.50 1ka8 n GLN 81 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 1ka8 n GLY 82 N 1.28 -0.15 3.68 1.08 0.00 0.14 -4.96 105.19 106.27 1ka8 n GLY 82 Ca 0.20 -2.08 -0.39 0.00 0.00 0.00 0.00 46.02 43.75 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 5.10 -0.07 -0.61 1.01 -1.26 0.79 121.20 126.16 1ka8 s ILE 83 Ca 0.00 1.08 0.02 0.00 0.00 0.00 0.00 60.65 61.75 1ka8 s ILE 83 Cb 0.00 -3.89 -0.02 0.00 0.01 0.00 0.00 42.46 38.56 1ka8 s ILE 83 CO 0.00 0.21 -0.12 -1.58 0.00 0.00 0.00 174.94 173.45 1ka8 s GLN 84 N 1.32 2.75 0.48 2.79 0.74 0.58 -1.55 119.66 126.77 1ka8 s GLN 84 Ca 0.28 -0.65 0.08 0.00 0.05 0.00 0.00 55.36 55.11 1ka8 s GLN 84 Cb -0.16 -2.49 0.08 0.00 1.10 0.00 0.00 33.01 31.54 1ka8 s GLN 84 CO 0.11 0.55 0.63 0.25 -0.55 0.00 0.00 175.29 176.28 1ka8 n THR 85 N 2.54 0.00 -1.74 -0.34 -2.24 0.93 -1.32 114.28 112.10 1ka8 n THR 85 Ca -0.18 -1.61 -0.21 0.00 -2.27 0.00 0.00 64.05 59.78 1ka8 n THR 85 Cb 0.52 -0.56 0.08 0.00 -2.10 0.00 0.00 70.33 68.27 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 -2.40 4.85 -4.29 3.42 6.94 -0.78 0.28 115.26 123.28 1ka8 n ASN 86 Ca 0.12 -3.78 -0.24 0.00 -0.02 0.00 0.00 54.58 50.67 1ka8 n ASN 86 Cb 0.50 -0.54 -0.12 0.00 -2.36 0.00 0.00 39.78 37.25 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 -3.56 2.32 0.05 -4.53 1.43 -1.26 0.11 118.68 113.24 1ka8 s LEU 87 Ca 0.52 -0.71 -0.05 0.00 -1.03 0.00 0.00 54.13 52.85 1ka8 s LEU 87 Cb 0.43 -0.88 -0.01 0.00 0.03 0.00 0.00 46.19 45.75 1ka8 s LEU 87 CO 0.01 0.05 0.10 0.42 0.23 0.00 0.00 176.35 177.16 1ka8 s THR 88 N -1.29 0.15 0.11 5.49 -4.23 0.22 -0.41 115.64 115.68 1ka8 s THR 88 Ca 0.08 -1.22 -0.30 0.00 -1.18 0.00 0.00 61.69 59.06 1ka8 s THR 88 Cb -0.09 -1.09 -0.06 0.00 1.34 0.00 0.00 72.50 72.60 1ka8 s THR 88 CO 0.05 -0.67 1.13 -0.76 -0.54 0.00 0.00 174.62 173.82 1ka8 s LEU 89 N -2.40 4.42 1.10 4.79 1.43 -1.26 -0.41 118.68 126.35 1ka8 s LEU 89 Ca -0.01 2.01 -0.13 0.00 -1.03 0.00 0.00 54.13 54.97 1ka8 s LEU 89 Cb 0.02 -3.59 0.24 0.00 0.03 0.00 0.00 46.19 42.89 1ka8 s LEU 89 CO -0.07 -0.33 1.06 -0.54 0.23 0.00 0.00 176.35 176.70 1ka8 s LYS 90 N 0.40 -0.38 0.09 1.70 1.02 -0.07 -4.87 119.74 117.63 1ka8 s LYS 90 Ca 0.54 0.60 -0.19 0.00 0.02 0.00 0.00 55.97 56.94 1ka8 s LYS 90 Cb -0.28 -1.64 -0.07 0.00 -0.52 0.00 0.00 37.83 35.32 1ka8 s LYS 90 CO 0.32 -3.30 1.58 1.05 -0.92 0.00 0.00 175.35 174.07 1ka8 h GLU 91 N -2.31 0.41 -0.08 1.68 9.09 -1.95 -2.82 114.58 118.60 1ka8 h GLU 91 Ca -0.58 -0.10 0.02 0.00 0.05 0.00 0.00 59.36 58.75 1ka8 h GLU 91 Cb 1.34 -0.05 -0.00 0.00 -1.65 0.00 0.00 28.75 28.38 1ka8 h GLU 91 CO 0.54 0.52 0.33 1.05 0.05 0.00 0.00 179.01 181.50 1ka8 h GLU 92 N 0.24 0.00 -0.41 1.06 9.09 -1.95 0.59 114.58 123.19 1ka8 h GLU 92 Ca 0.08 0.00 0.06 0.00 0.05 0.00 0.00 59.36 59.54 1ka8 h GLU 92 Cb 0.30 0.00 -0.05 0.00 -1.65 0.00 0.00 28.75 27.35 1ka8 h GLU 92 CO 0.00 0.00 0.12 0.77 0.05 0.00 0.00 179.01 179.95 1ka8 h SER 93 N 0.00 0.10 -0.70 3.06 0.02 -1.83 -0.97 113.55 113.23 1ka8 h SER 93 Ca 0.04 0.05 0.13 0.00 -0.84 0.00 0.00 61.79 61.17 1ka8 h SER 93 Cb 0.69 0.05 -0.09 0.00 0.14 0.00 0.00 62.40 63.20 1ka8 h SER 93 CO -0.00 0.09 0.24 1.88 -1.14 0.00 0.00 176.83 177.90 1ka8 h TYR 94 N 0.27 0.41 0.04 3.45 -1.99 -1.05 -1.90 116.97 116.21 1ka8 h TYR 94 Ca 0.19 0.04 -0.28 0.00 2.00 0.00 0.00 58.73 60.68 1ka8 h TYR 94 Cb 0.20 -0.07 -0.03 0.00 2.00 0.00 0.00 36.73 38.83 1ka8 h TYR 94 CO -0.17 0.03 -1.47 0.78 -0.00 0.00 0.00 178.16 177.33 1ka8 h GLY 95 N 0.38 0.11 0.46 3.88 0.00 -1.64 -3.39 103.07 102.87 1ka8 h GLY 95 Ca 0.38 -0.28 -0.02 0.00 0.00 0.00 0.00 47.33 47.41 1ka8 h GLY 95 CO -0.40 0.24 -0.22 -0.55 0.00 0.00 0.00 176.54 175.61 1ka8 h ASP 96 N 0.03 -0.52 0.00 0.19 3.32 -0.88 -3.46 116.42 115.10 1ka8 h ASP 96 Ca -0.20 0.02 0.00 0.00 0.02 0.00 0.00 57.03 56.86 1ka8 h ASP 96 Cb 1.95 0.14 0.00 0.00 0.22 0.00 0.00 39.33 41.64 1ka8 h ASP 96 CO 0.12 -0.17 -0.20 -2.67 -1.72 0.00 0.00 179.24 174.60 1ka8 n TRP 97 N -4.78 0.00 -1.68 4.55 4.27 -0.77 -5.06 117.44 113.97 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 0.24 0.00 -0.06 0.00 -1.36 0.00 0.00 31.31 30.14 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 -0.56 2.87 -4.72 5.67 7.94 -0.84 -4.85 117.00 122.51 1ka8 n LEU 98 Ca 0.00 1.03 -0.40 0.00 -1.11 0.00 0.00 56.01 55.53 1ka8 n LEU 98 Cb 0.05 -1.28 0.02 0.00 0.53 0.00 0.00 43.42 42.74 1ka8 n LEU 98 CO 0.00 -0.31 0.94 -0.81 -1.11 0.00 0.00 177.39 176.10 1ka8 n PRO 99 N 5.42 1.98 0.00 1.96 -0.04 -1.26 -4.87 135.00 138.19 1ka8 n PRO 99 Ca 0.23 0.71 0.16 0.00 -0.04 0.00 0.00 63.50 64.55 1ka8 n PRO 99 Cb 0.23 -2.47 0.86 0.00 -0.04 0.00 0.00 33.50 32.08 1ka8 n PRO 99 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09