#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aba s PHE 2 N 0.00 2.90 -0.13 2.03 0.40 -0.73 -3.80 117.98 118.65 1aba s PHE 2 Ca 0.00 1.56 0.02 0.00 -0.60 0.00 0.00 56.93 57.91 1aba s PHE 2 Cb 0.00 -3.11 0.00 0.00 0.51 0.00 0.00 43.02 40.42 1aba s PHE 2 CO 0.00 -1.08 -0.20 0.15 0.70 0.00 0.00 175.22 174.79 1aba s LYS 3 N -3.41 3.11 -0.23 0.44 1.02 -0.73 -1.18 119.74 118.77 1aba s LYS 3 Ca 0.68 -0.82 0.02 0.00 0.02 0.00 0.00 55.97 55.87 1aba s LYS 3 Cb -0.18 -2.46 0.05 0.00 -0.52 0.00 0.00 37.83 34.72 1aba s LYS 3 CO 0.25 0.08 -0.14 0.08 -0.92 0.00 0.00 175.35 174.70 1aba s VAL 4 N 0.62 2.07 -0.06 3.17 1.01 -0.26 -1.17 120.40 125.78 1aba s VAL 4 Ca -0.11 -1.34 -0.18 0.00 0.00 0.00 0.00 61.98 60.35 1aba s VAL 4 Cb -0.16 -2.08 -0.05 0.00 0.00 0.00 0.00 36.38 34.09 1aba s VAL 4 CO 0.03 0.18 0.49 -0.31 0.00 0.00 0.00 175.10 175.48 1aba s TYR 5 N 1.20 3.61 0.00 5.22 1.51 -0.02 -0.28 117.35 128.58 1aba s TYR 5 Ca -0.04 0.99 0.00 0.00 -1.01 0.00 0.00 57.07 57.02 1aba s TYR 5 Cb -0.17 -2.50 0.00 0.00 -0.11 0.00 0.00 41.96 39.17 1aba s TYR 5 CO -0.08 0.33 0.00 0.41 -1.11 0.00 0.00 175.55 175.10 1aba n GLY 6 N 2.71 1.48 3.51 0.71 0.00 -0.38 -1.77 105.19 111.45 1aba n GLY 6 Ca -0.09 -0.55 -0.30 0.00 0.00 0.00 0.00 46.02 45.08 1aba n GLY 6 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1aba s TYR 7 N -1.95 2.63 -0.11 1.61 2.02 -1.26 -0.97 117.35 119.32 1aba s TYR 7 Ca 0.00 -0.21 -0.30 0.00 -0.37 0.00 0.00 57.07 56.20 1aba s TYR 7 Cb 0.00 -1.45 -0.01 0.00 -0.40 0.00 0.00 41.96 40.09 1aba s TYR 7 CO 0.00 0.33 1.08 0.34 -1.57 0.00 0.00 175.55 175.73 1aba s ASP 8 N -1.73 7.16 0.38 2.29 -1.08 -1.26 -4.75 116.67 117.68 1aba s ASP 8 Ca 0.17 1.60 0.28 0.00 -0.52 0.00 0.00 52.55 54.08 1aba s ASP 8 Cb -0.11 -2.55 1.16 0.00 -1.46 0.00 0.00 42.92 39.96 1aba s ASP 8 CO 0.08 -0.53 1.83 0.28 0.52 0.00 0.00 175.17 177.35 1aba h SER 9 N 7.30 0.00 0.33 -0.34 0.02 -1.89 0.03 113.55 119.00 1aba h SER 9 Ca -0.30 0.00 -0.05 0.00 -0.84 0.00 0.00 61.79 60.60 1aba h SER 9 Cb 1.14 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.67 1aba h SER 9 CO 0.88 0.00 -0.25 0.78 -1.14 0.00 0.00 176.83 177.10 1aba h ASN 10 N 0.00 0.00 0.01 3.07 2.35 -1.99 -3.27 115.58 115.75 1aba h ASN 10 Ca 0.00 0.00 -0.41 0.00 -0.55 0.00 0.00 56.30 55.34 1aba h ASN 10 Cb 0.42 0.00 -0.06 0.00 0.05 0.00 0.00 38.32 38.72 1aba h ASN 10 CO 0.00 0.25 -2.35 -0.38 -1.65 0.00 0.00 177.43 173.30 1aba n ILE 11 N -4.05 1.54 -3.60 2.81 5.41 -0.19 -4.92 119.36 116.35 1aba n ILE 11 Ca -0.02 -0.44 -0.20 0.00 1.00 0.00 0.00 62.75 63.09 1aba n ILE 11 Cb 0.32 -1.71 -0.15 0.00 -0.71 0.00 0.00 39.64 37.38 1aba n ILE 11 CO 0.00 0.00 0.00 -2.28 0.00 0.00 0.00 176.55 174.27 1aba s HIS 12 N -2.50 -0.10 0.15 1.39 5.04 -0.18 -4.82 115.29 114.27 1aba s HIS 12 Ca -0.35 0.24 -0.34 0.00 -1.54 0.00 0.00 55.06 53.08 1aba s HIS 12 Cb 0.11 -0.41 -0.13 0.00 0.04 0.00 0.00 32.58 32.19 1aba s HIS 12 CO 0.56 -0.43 1.63 1.63 -2.34 0.00 0.00 174.74 175.79 1aba n LYS 13 N 5.31 2.25 -3.32 2.88 5.02 -1.23 -3.69 118.16 125.39 1aba n LYS 13 Ca -0.05 0.81 -0.20 0.00 -2.02 0.00 0.00 58.31 56.85 1aba n LYS 13 Cb 0.50 -2.60 -0.08 0.00 -0.02 0.00 0.00 35.03 32.82 1aba n LYS 13 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1aba h GLY 15 N 6.40 0.29 0.53 0.00 0.00 -1.96 -2.04 103.07 106.28 1aba h GLY 15 Ca 0.12 0.02 0.13 0.00 0.00 0.00 0.00 47.33 47.60 1aba h GLY 15 CO 0.23 -0.05 0.60 -2.55 0.00 0.00 0.00 176.54 174.77 1aba h PRO 16 N 0.10 0.83 -0.17 4.80 0.11 -1.96 -0.46 132.00 135.25 1aba h PRO 16 Ca 0.14 -0.05 -0.01 0.00 0.11 0.00 0.00 66.00 66.19 1aba h PRO 16 Cb 0.17 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 31.09 1aba h PRO 16 CO -0.22 0.55 0.08 0.00 -0.21 0.00 0.00 178.00 178.20 1aba h ASP 18 N 0.14 0.97 -0.83 0.00 3.32 -0.77 -2.69 116.42 116.55 1aba h ASP 18 Ca 0.06 -0.23 -0.02 0.00 0.02 0.00 0.00 57.03 56.86 1aba h ASP 18 Cb 0.13 -0.26 -0.04 0.00 0.22 0.00 0.00 39.33 39.39 1aba h ASP 18 CO -0.01 0.97 0.44 0.78 -1.72 0.00 0.00 179.24 179.70 1aba h ASN 19 N 0.95 1.06 -0.25 6.45 2.35 -1.02 -1.52 115.58 123.59 1aba h ASN 19 Ca 0.19 -0.10 -0.00 0.00 -0.55 0.00 0.00 56.30 55.83 1aba h ASN 19 Cb 0.43 -0.27 -0.01 0.00 0.05 0.00 0.00 38.32 38.52 1aba h ASN 19 CO 0.01 0.87 0.16 0.00 -1.65 0.00 0.00 177.43 176.82 1aba h ALA 20 N 1.30 0.32 -0.33 -0.83 0.00 -1.05 -0.70 119.26 117.97 1aba h ALA 20 Ca 0.29 -0.04 0.01 0.00 0.00 0.00 0.00 54.91 55.17 1aba h ALA 20 Cb 0.06 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 1aba h ALA 20 CO -0.04 -0.18 0.21 0.87 0.00 0.00 0.00 179.25 180.11 1aba h LYS 21 N 0.32 0.42 -0.29 0.00 1.57 -1.19 -1.95 116.57 115.45 1aba h LYS 21 Ca 0.09 -0.03 -0.09 0.00 -1.87 0.00 0.00 60.65 58.76 1aba h LYS 21 Cb 0.00 -0.09 -0.02 0.00 0.08 0.00 0.00 32.23 32.20 1aba h LYS 21 CO -0.02 0.28 -0.18 0.00 -0.57 0.00 0.00 179.45 178.96 1aba h ARG 22 N 0.43 0.53 -0.52 3.15 3.08 -1.11 -1.37 114.38 118.57 1aba h ARG 22 Ca 0.12 -0.18 -0.05 0.00 0.07 0.00 0.00 59.98 59.95 1aba h ARG 22 Cb -0.04 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 29.95 1aba h ARG 22 CO -0.04 0.69 0.13 1.25 -1.07 0.00 0.00 179.97 180.93 1aba h LEU 23 N 0.48 0.79 -0.78 3.04 5.85 -0.93 -0.28 115.31 123.48 1aba h LEU 23 Ca 0.08 -0.23 -0.07 0.00 0.84 0.00 0.00 57.88 58.50 1aba h LEU 23 Cb 0.59 -0.21 -0.03 0.00 0.37 0.00 0.00 40.66 41.38 1aba h LEU 23 CO 0.04 0.82 0.15 -0.07 -0.34 0.00 0.00 178.44 179.04 1aba h LEU 24 N 0.73 1.01 -0.33 2.25 3.38 -1.02 -1.33 115.31 119.99 1aba h LEU 24 Ca 0.16 -0.21 -0.01 0.00 0.09 0.00 0.00 57.88 57.91 1aba h LEU 24 Cb 0.33 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.80 1aba h LEU 24 CO 0.00 0.98 0.17 0.74 0.09 0.00 0.00 178.44 180.42 1aba h THR 25 N 1.01 1.16 -0.14 0.22 2.02 -1.00 -0.45 112.91 115.73 1aba h THR 25 Ca 0.21 -0.44 -0.05 0.00 0.77 0.00 0.00 66.41 66.91 1aba h THR 25 Cb 0.37 0.83 -0.01 0.00 -1.74 0.00 0.00 68.15 67.60 1aba h THR 25 CO 0.00 0.16 -0.12 0.58 0.37 0.00 0.00 175.52 176.51 1aba h VAL 26 N 0.41 1.17 -0.03 3.16 2.07 -0.71 -0.99 116.25 121.33 1aba h VAL 26 Ca 0.12 -0.75 0.00 0.00 0.82 0.00 0.00 66.70 66.88 1aba h VAL 26 Cb 0.11 1.20 0.00 0.00 -1.52 0.00 0.00 31.29 31.08 1aba h VAL 26 CO -0.02 0.23 0.00 0.29 0.02 0.00 0.00 177.57 178.10 1aba n LYS 27 N -4.28 1.14 -3.72 1.57 4.76 -0.53 -4.92 118.16 112.17 1aba n LYS 27 Ca -0.01 -0.21 -0.25 0.00 -2.87 0.00 0.00 58.31 54.98 1aba n LYS 27 Cb 0.26 -1.31 0.05 0.00 -1.84 0.00 0.00 35.03 32.18 1aba n LYS 27 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1aba n LYS 28 N -0.58 -6.00 -3.88 1.97 5.02 -0.38 -5.00 118.16 109.32 1aba n LYS 28 Ca 0.15 0.68 -0.35 0.00 -2.02 0.00 0.00 58.31 56.77 1aba n LYS 28 Cb 0.12 -5.53 -0.14 0.00 -0.02 0.00 0.00 35.03 29.46 1aba n LYS 28 CO 0.00 0.00 0.00 -0.65 -0.52 0.00 0.00 177.40 176.23 1aba s GLN 29 N -6.21 3.41 0.37 1.97 -1.52 -0.22 -5.03 119.66 112.42 1aba s GLN 29 Ca 0.36 -0.61 -0.28 0.00 -1.95 0.00 0.00 55.36 52.88 1aba s GLN 29 Cb -0.18 -3.08 -0.10 0.00 -0.22 0.00 0.00 33.01 29.44 1aba s GLN 29 CO 0.79 -0.21 1.38 -1.25 -0.25 0.00 0.00 175.29 175.75 1aba s PRO 30 N 1.50 4.17 0.08 2.91 0.04 -1.26 -4.41 135.00 138.03 1aba s PRO 30 Ca 0.06 2.35 -0.05 0.00 0.04 0.00 0.00 61.00 63.40 1aba s PRO 30 Cb -0.14 -2.96 -0.02 0.00 0.04 0.00 0.00 34.50 31.41 1aba s PRO 30 CO -0.02 -0.39 0.09 -0.59 0.04 0.00 0.00 177.00 176.13 1aba s PHE 31 N -1.15 0.42 -0.10 0.56 -0.12 -1.26 -1.78 117.98 114.54 1aba s PHE 31 Ca 0.52 -0.88 0.02 0.00 -0.05 0.00 0.00 56.93 56.54 1aba s PHE 31 Cb -0.42 -0.25 -0.01 0.00 -0.63 0.00 0.00 43.02 41.71 1aba s PHE 31 CO 0.56 -0.49 -0.18 -2.00 -0.05 0.00 0.00 175.22 173.07 1aba s GLU 32 N -3.92 3.06 -0.15 1.99 2.12 -0.32 -4.92 118.70 116.56 1aba s GLU 32 Ca 0.09 -0.77 -0.05 0.00 0.36 0.00 0.00 54.97 54.60 1aba s GLU 32 Cb 0.06 -2.44 -0.04 0.00 0.26 0.00 0.00 34.13 31.97 1aba s GLU 32 CO -0.08 0.29 0.03 0.12 -0.54 0.00 0.00 175.26 175.08 1aba s PHE 33 N 0.12 3.21 -0.25 5.30 5.36 -1.26 -1.10 117.98 129.35 1aba s PHE 33 Ca -0.09 0.05 -0.01 0.00 -0.96 0.00 0.00 56.93 55.92 1aba s PHE 33 Cb -0.15 -1.98 0.03 0.00 -0.34 0.00 0.00 43.02 40.57 1aba s PHE 33 CO 0.05 0.22 -0.06 0.42 -1.46 0.00 0.00 175.22 174.40 1aba s ILE 34 N 0.00 2.84 -0.20 3.12 1.01 0.61 -4.96 121.20 123.63 1aba s ILE 34 Ca 0.04 -1.10 -0.23 0.00 0.00 0.00 0.00 60.65 59.37 1aba s ILE 34 Cb -0.12 -2.47 -0.02 0.00 0.01 0.00 0.00 42.46 39.86 1aba s ILE 34 CO 0.01 0.16 0.72 0.21 0.00 0.00 0.00 174.94 176.05 1aba s ASN 35 N 1.30 6.79 0.00 3.58 2.47 -1.26 -1.25 114.94 126.57 1aba s ASN 35 Ca -0.01 0.96 0.26 0.00 0.42 0.00 0.00 52.86 54.49 1aba s ASN 35 Cb -0.17 -2.39 0.65 0.00 -1.45 0.00 0.00 41.25 37.89 1aba s ASN 35 CO -0.04 -0.36 1.50 2.30 -3.72 0.00 0.00 177.10 176.78 1aba n ILE 36 N 4.83 0.00 -3.75 -5.21 -5.35 -0.14 -4.56 119.36 105.18 1aba n ILE 36 Ca 0.02 -0.15 -0.29 0.00 -0.27 0.00 0.00 62.75 62.06 1aba n ILE 36 Cb 0.49 0.52 -0.13 0.00 -1.74 0.00 0.00 39.64 38.79 1aba n ILE 36 CO 0.00 0.00 0.00 -0.32 -1.76 0.00 0.00 176.55 174.47 1aba s MET 37 N -2.49 1.62 0.52 6.28 1.75 -1.26 -0.76 119.30 124.96 1aba s MET 37 Ca 0.24 -2.43 0.27 0.00 -1.25 0.00 0.00 55.69 52.51 1aba s MET 37 Cb 0.19 -2.62 1.45 0.00 2.84 0.00 0.00 34.83 36.69 1aba s MET 37 CO 0.53 -1.21 2.08 -1.00 -0.65 0.00 0.00 175.02 174.76 1aba h PRO 38 N 6.23 0.00 -3.52 4.11 0.13 -1.79 -3.44 132.00 133.71 1aba h PRO 38 Ca 0.05 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 65.13 1aba h PRO 38 Cb 0.88 0.00 -0.11 0.00 0.13 0.00 0.00 31.00 31.89 1aba h PRO 38 CO 0.55 0.11 -0.11 -1.83 -0.23 0.00 0.00 178.00 176.50 1aba s GLU 39 N -4.27 1.25 -0.20 0.86 -1.05 -1.25 -5.07 118.70 108.97 1aba s GLU 39 Ca -0.03 -0.95 -0.37 0.00 -0.15 0.00 0.00 54.97 53.46 1aba s GLU 39 Cb 0.13 0.46 -0.14 0.00 -0.44 0.00 0.00 34.13 34.15 1aba s GLU 39 CO 0.59 -0.50 1.83 1.17 0.95 0.00 0.00 175.26 179.29 1aba n LYS 40 N -0.28 1.59 -0.98 -4.83 3.00 -1.26 -1.02 118.16 114.39 1aba n LYS 40 Ca -0.10 0.58 0.00 0.00 -0.00 0.00 0.00 58.31 58.79 1aba n LYS 40 Cb 0.63 -2.35 0.00 0.00 0.00 0.00 0.00 35.03 33.31 1aba n LYS 40 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1aba n GLY 41 N 4.40 0.36 3.12 3.14 0.00 -1.26 -4.99 105.19 109.96 1aba n GLY 41 Ca 0.26 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.95 1aba n GLY 41 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1aba s VAL 42 N -1.80 2.31 0.27 1.61 1.01 -0.19 -5.11 120.40 118.50 1aba s VAL 42 Ca 0.00 -1.22 -0.15 0.00 0.00 0.00 0.00 61.98 60.61 1aba s VAL 42 Cb 0.00 -2.17 -0.08 0.00 0.00 0.00 0.00 36.38 34.13 1aba s VAL 42 CO 0.00 0.24 0.68 -0.36 0.00 0.00 0.00 175.10 175.66 1aba s PHE 43 N 1.23 3.45 -0.61 5.22 0.08 -1.26 -3.25 117.98 122.83 1aba s PHE 43 Ca -0.01 1.17 -0.20 0.00 0.12 0.00 0.00 56.93 58.01 1aba s PHE 43 Cb -0.17 -2.48 0.10 0.00 -0.57 0.00 0.00 43.02 39.90 1aba s PHE 43 CO -0.08 0.20 0.76 0.34 -0.10 0.00 0.00 175.22 176.34 1aba s ASP 44 N -2.14 6.19 0.45 1.36 -1.08 0.06 -4.92 116.67 116.59 1aba s ASP 44 Ca 0.50 -1.38 0.22 0.00 -0.52 0.00 0.00 52.55 51.37 1aba s ASP 44 Cb -0.12 -2.32 1.06 0.00 -1.46 0.00 0.00 42.92 40.08 1aba s ASP 44 CO 0.19 -1.17 1.92 0.44 0.52 0.00 0.00 175.17 177.07 1aba h ASP 45 N 9.24 0.00 -0.47 -0.34 3.32 -1.96 -1.91 116.42 124.30 1aba h ASP 45 Ca -0.28 0.00 -0.09 0.00 0.02 0.00 0.00 57.03 56.68 1aba h ASP 45 Cb 1.08 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.62 1aba h ASP 45 CO 1.11 0.24 -0.05 -0.08 -1.72 0.00 0.00 179.24 178.74 1aba h GLU 46 N 0.00 0.87 -0.17 3.56 4.57 -1.99 -0.90 114.58 120.52 1aba h GLU 46 Ca -0.00 -0.30 -0.15 0.00 -1.18 0.00 0.00 59.36 57.72 1aba h GLU 46 Cb 0.57 -0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 29.09 1aba h GLU 46 CO 0.03 0.94 -0.54 0.87 -1.18 0.00 0.00 179.01 179.13 1aba h LYS 47 N 0.71 0.50 -0.45 1.92 1.79 -1.82 -1.64 116.57 117.59 1aba h LYS 47 Ca 0.13 -0.31 -0.08 0.00 -2.18 0.00 0.00 60.65 58.21 1aba h LYS 47 Cb 0.58 0.03 -0.02 0.00 -1.58 0.00 0.00 32.23 31.25 1aba h LYS 47 CO 0.03 0.91 -0.03 0.82 -1.08 0.00 0.00 179.45 180.10 1aba h ILE 48 N 0.39 1.27 -0.90 1.86 2.04 -1.24 -0.93 117.51 119.99 1aba h ILE 48 Ca 0.01 -1.10 0.02 0.00 1.00 0.00 0.00 64.86 64.79 1aba h ILE 48 Cb 1.06 1.08 -0.05 0.00 -0.74 0.00 0.00 36.82 38.18 1aba h ILE 48 CO 0.10 0.38 0.59 0.00 0.00 0.00 0.00 178.15 179.21 1aba h ALA 49 N 0.89 1.16 -0.63 1.87 0.00 -1.02 -0.62 119.26 120.91 1aba h ALA 49 Ca 0.12 -0.05 -0.04 0.00 0.00 0.00 0.00 54.91 54.94 1aba h ALA 49 Cb 0.54 -0.33 -0.03 0.00 0.00 0.00 0.00 17.79 17.97 1aba h ALA 49 CO 0.03 0.48 0.24 1.49 0.00 0.00 0.00 179.25 181.49 1aba h GLU 50 N 1.16 0.96 -0.37 0.00 4.81 -1.08 -1.07 114.58 118.98 1aba h GLU 50 Ca 0.35 -0.18 -0.01 0.00 -0.13 0.00 0.00 59.36 59.38 1aba h GLU 50 Cb -0.06 -0.15 -0.02 0.00 0.63 0.00 0.00 28.75 29.16 1aba h GLU 50 CO -0.10 0.82 0.19 1.25 -0.73 0.00 0.00 179.01 180.43 1aba h LEU 51 N 0.89 0.49 -1.24 1.64 5.85 -0.48 -1.39 115.31 121.08 1aba h LEU 51 Ca 0.21 -0.12 -0.01 0.00 0.84 0.00 0.00 57.88 58.80 1aba h LEU 51 Cb 0.23 -0.12 -0.03 0.00 0.37 0.00 0.00 40.66 41.10 1aba h LEU 51 CO -0.01 0.47 0.32 -0.07 -0.34 0.00 0.00 178.44 178.80 1aba h LEU 52 N 0.47 0.76 -0.25 2.25 3.38 -0.81 -0.47 115.31 120.63 1aba h LEU 52 Ca 0.13 -0.06 -0.01 0.00 0.09 0.00 0.00 57.88 58.03 1aba h LEU 52 Cb 0.11 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 1aba h LEU 52 CO -0.02 0.62 0.11 0.74 0.09 0.00 0.00 178.44 179.99 1aba h THR 53 N 0.85 1.15 -0.62 0.22 2.02 -0.79 0.08 112.91 115.83 1aba h THR 53 Ca 0.22 -0.45 -0.04 0.00 0.77 0.00 0.00 66.41 66.91 1aba h THR 53 Cb 0.04 0.99 -0.03 0.00 -1.74 0.00 0.00 68.15 67.42 1aba h THR 53 CO -0.03 0.15 0.21 0.11 0.37 0.00 0.00 175.52 176.33 1aba h LYS 54 N 0.26 0.92 0.00 6.66 1.57 -0.64 -2.15 116.57 123.20 1aba h LYS 54 Ca 0.08 -0.17 0.00 0.00 -1.87 0.00 0.00 60.65 58.70 1aba h LYS 54 Cb 0.14 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.30 1aba h LYS 54 CO -0.01 0.78 0.00 -0.07 -0.57 0.00 0.00 179.45 179.58 1aba h LEU 55 N 0.90 0.00 0.43 2.94 3.38 -0.83 -3.48 115.31 118.65 1aba h LEU 55 Ca 0.21 0.00 -0.17 0.00 0.09 0.00 0.00 57.88 58.01 1aba h LEU 55 Cb 0.23 0.00 0.02 0.00 0.09 0.00 0.00 40.66 40.99 1aba h LEU 55 CO -0.01 0.00 -0.24 0.61 0.09 0.00 0.00 178.44 178.89 1aba n GLY 56 N 0.76 0.13 3.70 0.83 0.00 -0.08 -5.04 105.19 105.49 1aba n GLY 56 Ca 0.03 -0.44 -0.32 0.00 0.00 0.00 0.00 46.02 45.29 1aba n GLY 56 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1aba s ARG 57 N -4.84 2.77 -0.01 1.61 1.81 -0.62 -5.02 118.95 114.66 1aba s ARG 57 Ca 0.09 -0.66 0.20 0.00 -1.72 0.00 0.00 55.73 53.64 1aba s ARG 57 Cb -0.04 -2.67 -0.23 0.00 -0.45 0.00 0.00 34.95 31.56 1aba s ARG 57 CO 0.11 0.60 0.76 -0.25 -0.68 0.00 0.00 175.30 175.85 1aba n ASP 58 N 1.09 0.82 -4.35 0.23 8.00 -1.26 -4.68 116.55 116.39 1aba n ASP 58 Ca -0.13 -0.78 -0.18 0.00 0.71 0.00 0.00 54.79 54.41 1aba n ASP 58 Cb 0.52 1.18 -0.10 0.00 -0.02 0.00 0.00 41.12 42.70 1aba n ASP 58 CO 0.00 0.00 0.00 0.42 -0.39 0.00 0.00 177.20 177.23 1aba s THR 59 N -2.97 0.97 -1.75 -3.53 -4.23 -1.26 -5.05 115.64 97.82 1aba s THR 59 Ca 0.05 -2.02 0.17 0.00 -1.18 0.00 0.00 61.69 58.70 1aba s THR 59 Cb 0.15 -2.51 0.32 0.00 1.34 0.00 0.00 72.50 71.80 1aba s THR 59 CO 0.82 -0.18 1.24 0.00 -0.54 0.00 0.00 174.62 175.95 1aba n GLN 60 N -0.49 2.17 -1.68 3.99 6.02 -1.26 -4.99 117.38 121.15 1aba n GLN 60 Ca -0.03 -1.98 -0.46 0.00 -0.01 0.00 0.00 57.00 54.52 1aba n GLN 60 Cb 0.65 -1.38 -0.04 0.00 1.02 0.00 0.00 30.24 30.49 1aba n GLN 60 CO 0.00 0.00 0.00 -0.89 -1.01 0.00 0.00 177.06 175.16 1aba n ILE 61 N 1.02 0.47 -0.94 5.09 2.08 -1.26 -1.60 119.36 124.22 1aba n ILE 61 Ca 0.14 -0.08 0.00 0.00 0.56 0.00 0.00 62.75 63.37 1aba n ILE 61 Cb 0.48 -1.95 0.00 0.00 -0.75 0.00 0.00 39.64 37.42 1aba n ILE 61 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 1aba n GLY 62 N 4.23 0.86 3.69 7.39 0.00 -1.26 -5.00 105.19 115.09 1aba n GLY 62 Ca 0.20 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.80 1aba n GLY 62 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1aba s LEU 63 N 0.00 4.30 0.27 0.99 1.43 -0.63 -5.02 118.68 120.02 1aba s LEU 63 Ca 0.00 2.01 0.11 0.00 -1.03 0.00 0.00 54.13 55.22 1aba s LEU 63 Cb 0.00 -3.56 -0.05 0.00 0.03 0.00 0.00 46.19 42.61 1aba s LEU 63 CO 0.00 -0.69 -0.18 0.42 0.23 0.00 0.00 176.35 176.13 1aba s THR 64 N 2.44 2.35 0.00 5.49 -4.23 -1.26 -5.12 115.64 115.31 1aba s THR 64 Ca 0.61 -2.37 -0.05 0.00 -1.18 0.00 0.00 61.69 58.70 1aba s THR 64 Cb -0.29 -2.28 -0.05 0.00 1.34 0.00 0.00 72.50 71.22 1aba s THR 64 CO 0.25 -0.42 0.24 -0.04 -0.54 0.00 0.00 174.62 174.11 1aba s MET 65 N -3.54 3.54 0.72 3.99 -1.94 -1.26 -4.33 119.30 116.48 1aba s MET 65 Ca 0.29 -0.14 -0.10 0.00 -1.71 0.00 0.00 55.69 54.03 1aba s MET 65 Cb -0.04 -3.08 0.04 0.00 2.01 0.00 0.00 34.83 33.76 1aba s MET 65 CO 0.14 0.66 1.07 -1.25 -0.01 0.00 0.00 175.02 175.63 1aba s PRO 66 N -1.79 2.43 -0.11 2.03 0.04 -1.26 -4.62 135.00 131.72 1aba s PRO 66 Ca 0.27 0.11 0.01 0.00 0.04 0.00 0.00 61.00 61.43 1aba s PRO 66 Cb -0.13 -2.07 0.02 0.00 0.04 0.00 0.00 34.50 32.36 1aba s PRO 66 CO 0.16 -1.21 -0.12 -0.65 0.04 0.00 0.00 177.00 175.23 1aba s GLN 67 N -5.34 1.95 -0.04 4.56 -1.52 -0.73 -4.01 119.66 114.53 1aba s GLN 67 Ca 0.59 -0.45 0.04 0.00 -1.95 0.00 0.00 55.36 53.60 1aba s GLN 67 Cb -0.11 -1.78 -0.03 0.00 -0.22 0.00 0.00 33.01 30.88 1aba s GLN 67 CO 0.48 -0.15 -0.16 0.08 -0.25 0.00 0.00 175.29 175.30 1aba s VAL 68 N 1.26 2.96 -0.03 1.09 1.01 0.59 -0.85 120.40 126.44 1aba s VAL 68 Ca -0.02 -0.78 0.07 0.00 0.00 0.00 0.00 61.98 61.25 1aba s VAL 68 Cb -0.14 -2.15 -0.02 0.00 0.00 0.00 0.00 36.38 34.08 1aba s VAL 68 CO -0.05 0.58 -0.22 -0.36 0.00 0.00 0.00 175.10 175.05 1aba s PHE 69 N -0.73 2.06 0.86 5.22 0.40 -0.32 -0.45 117.98 125.02 1aba s PHE 69 Ca 0.11 -0.44 -0.12 0.00 -0.60 0.00 0.00 56.93 55.88 1aba s PHE 69 Cb -0.11 -1.33 0.11 0.00 0.51 0.00 0.00 43.02 42.20 1aba s PHE 69 CO 0.01 -0.07 1.10 0.00 0.70 0.00 0.00 175.22 176.95 1aba s ALA 70 N -0.42 1.83 0.46 5.36 0.00 0.26 -1.77 121.76 127.49 1aba s ALA 70 Ca 0.06 -0.18 0.18 0.00 0.00 0.00 0.00 51.96 52.02 1aba s ALA 70 Cb -0.10 -3.14 1.14 0.00 0.00 0.00 0.00 23.12 21.03 1aba s ALA 70 CO 0.00 -2.11 1.95 -1.35 0.00 0.00 0.00 175.76 174.26 1aba h PRO 71 N -1.37 0.29 -0.03 0.00 0.11 -1.90 -0.12 132.00 128.99 1aba h PRO 71 Ca -0.49 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.61 1aba h PRO 71 Cb 1.28 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 32.33 1aba h PRO 71 CO 0.57 0.19 0.00 -0.40 -0.21 0.00 0.00 178.00 178.15 1aba n ASP 72 N -4.45 0.39 0.00 -2.05 5.68 -1.26 -4.53 116.55 110.34 1aba n ASP 72 Ca 0.12 -1.44 0.00 0.00 -0.50 0.00 0.00 54.79 52.98 1aba n ASP 72 Cb 0.52 -0.02 0.00 0.00 -1.14 0.00 0.00 41.12 40.48 1aba n ASP 72 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1aba n GLY 73 N 0.90 0.95 3.79 6.12 0.00 -0.06 -5.06 105.19 111.83 1aba n GLY 73 Ca 0.16 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.84 1aba n GLY 73 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1aba s SER 74 N -2.80 5.86 -0.01 1.61 1.04 -1.26 -4.69 113.70 113.46 1aba s SER 74 Ca 0.00 1.98 -0.30 0.00 0.48 0.00 0.00 55.95 58.11 1aba s SER 74 Cb 0.00 -2.56 -0.04 0.00 0.10 0.00 0.00 66.02 63.53 1aba s SER 74 CO 0.00 -1.11 1.09 -2.28 0.98 0.00 0.00 173.24 171.92 1aba s HIS 75 N -2.09 3.48 -0.24 5.02 5.65 -1.26 -0.57 115.29 125.28 1aba s HIS 75 Ca 0.68 1.47 -0.17 0.00 0.25 0.00 0.00 55.06 57.29 1aba s HIS 75 Cb -0.19 -3.28 -0.15 0.00 -1.18 0.00 0.00 32.58 27.78 1aba s HIS 75 CO 0.29 -0.68 -0.11 -0.89 -0.65 0.00 0.00 174.74 172.70 1aba n ILE 76 N 4.14 1.53 0.00 0.89 5.41 0.40 -4.89 119.36 126.83 1aba n ILE 76 Ca 0.08 -0.21 0.00 0.00 1.00 0.00 0.00 62.75 63.63 1aba n ILE 76 Cb 0.48 -1.97 0.00 0.00 -0.71 0.00 0.00 39.64 37.44 1aba n ILE 76 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1aba n GLY 77 N 1.34 0.34 0.00 7.39 0.00 -1.08 -4.81 105.19 108.37 1aba n GLY 77 Ca -0.43 -1.68 0.00 0.00 0.00 0.00 0.00 46.02 43.91 1aba n GLY 77 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1aba n GLY 78 N 0.00 0.44 0.34 -0.02 0.00 -1.26 -0.30 105.19 104.39 1aba n GLY 78 Ca 0.00 -1.86 -0.05 0.00 0.00 0.00 0.00 46.02 44.11 1aba n GLY 78 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 1aba h PHE 79 N -0.25 1.16 -0.80 1.61 3.57 -1.85 -1.39 116.94 118.98 1aba h PHE 79 Ca 0.00 -0.09 0.03 0.00 3.53 0.00 0.00 57.97 61.44 1aba h PHE 79 Cb 0.00 -0.35 -0.05 0.00 2.79 0.00 0.00 35.95 38.35 1aba h PHE 79 CO 0.00 0.89 0.51 0.22 -2.23 0.00 0.00 178.31 177.70 1aba h ASP 80 N 1.10 0.84 0.34 0.41 3.58 -1.96 -0.51 116.42 120.23 1aba h ASP 80 Ca 0.25 -0.00 -0.10 0.00 0.42 0.00 0.00 57.03 57.60 1aba h ASP 80 Cb 0.24 -0.18 -0.01 0.00 1.72 0.00 0.00 39.33 41.09 1aba h ASP 80 CO -0.02 0.57 -0.42 1.56 -2.88 0.00 0.00 179.24 178.05 1aba h GLN 81 N 0.99 0.11 -0.31 0.28 7.50 -1.74 -2.68 115.11 119.26 1aba h GLN 81 Ca 0.32 -0.05 -0.18 0.00 0.50 0.00 0.00 58.65 59.24 1aba h GLN 81 Cb 0.03 -0.00 -0.00 0.00 0.05 0.00 0.00 27.48 27.55 1aba h GLN 81 CO -0.12 0.52 -0.51 1.25 -1.50 0.00 0.00 178.83 178.47 1aba h LEU 82 N 0.10 0.99 -0.56 1.46 5.85 -0.30 -0.27 115.31 122.58 1aba h LEU 82 Ca 0.01 -0.52 0.08 0.00 0.84 0.00 0.00 57.88 58.29 1aba h LEU 82 Cb 0.79 -0.28 -0.07 0.00 0.37 0.00 0.00 40.66 41.48 1aba h LEU 82 CO 0.06 1.32 0.20 0.03 -0.34 0.00 0.00 178.44 179.71 1aba h ARG 83 N 0.69 0.37 -0.19 1.25 3.08 -1.04 -2.16 114.38 116.38 1aba h ARG 83 Ca 0.02 -0.02 -0.09 0.00 0.07 0.00 0.00 59.98 59.96 1aba h ARG 83 Cb 1.12 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 31.08 1aba h ARG 83 CO 0.12 0.24 -0.28 0.93 -1.07 0.00 0.00 179.97 179.91 1aba h GLU 84 N 0.38 0.37 -0.41 0.04 4.39 -1.15 -3.20 114.58 115.00 1aba h GLU 84 Ca 0.27 -0.14 0.02 0.00 0.34 0.00 0.00 59.36 59.85 1aba h GLU 84 Cb 0.32 -0.02 -0.02 0.00 -0.10 0.00 0.00 28.75 28.93 1aba h GLU 84 CO -0.28 0.63 0.28 -0.92 -1.16 0.00 0.00 179.01 177.55 1aba h TYR 85 N 0.33 0.46 -0.01 4.33 3.20 -0.37 -2.25 116.97 122.67 1aba h TYR 85 Ca 0.05 0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.93 1aba h TYR 85 Cb 0.67 -0.16 0.00 0.00 1.54 0.00 0.00 36.73 38.78 1aba h TYR 85 CO 0.02 0.28 -0.05 1.19 -1.64 0.00 0.00 178.16 177.96 1aba n PHE 86 N -4.48 0.00 1.76 -3.82 3.72 -1.18 -5.10 117.46 108.35 1aba n PHE 86 Ca 0.04 0.00 0.15 0.00 -0.05 0.00 0.00 57.45 57.59 1aba n PHE 86 Cb 0.12 -0.05 0.74 0.00 -0.94 0.00 0.00 39.48 39.35 1aba n PHE 86 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 176.76 178.34