#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pg1 s PHE 10 N 0.00 3.45 -0.67 1.08 5.36 -1.26 -5.04 117.98 120.89 2pg1 s PHE 10 Ca 0.00 -2.01 -0.21 0.00 -0.96 0.00 0.00 56.93 53.75 2pg1 s PHE 10 Cb 0.00 -2.99 0.09 0.00 -0.34 0.00 0.00 43.02 39.79 2pg1 s PHE 10 CO 0.00 -0.91 0.89 0.42 -1.46 0.00 0.00 175.22 174.16 2pg1 s ILE 11 N 1.26 4.59 0.28 3.12 1.09 -1.26 -4.92 121.20 125.36 2pg1 s ILE 11 Ca 0.04 -0.80 -0.03 0.00 -1.10 0.00 0.00 60.65 58.77 2pg1 s ILE 11 Cb -0.23 -4.62 0.36 0.00 -1.06 0.00 0.00 42.46 36.91 2pg1 s ILE 11 CO -0.01 -1.34 1.60 1.62 -0.10 0.00 0.00 174.94 176.71 2pg1 h VAL 12 N 5.91 0.17 -0.52 2.92 3.04 -1.96 -0.48 116.25 125.33 2pg1 h VAL 12 Ca -0.22 -0.02 0.04 0.00 -1.01 0.00 0.00 66.70 65.49 2pg1 h VAL 12 Cb 1.07 0.10 -0.03 0.00 -2.01 0.00 0.00 31.29 30.42 2pg1 h VAL 12 CO 1.13 0.01 0.35 0.44 -1.01 0.00 0.00 177.57 178.49 2pg1 h ASP 13 N 0.06 0.48 0.17 3.17 3.32 -1.98 0.16 116.42 121.81 2pg1 h ASP 13 Ca 0.51 -0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.55 2pg1 h ASP 13 Cb 0.98 -0.11 0.00 0.00 0.22 0.00 0.00 39.33 40.42 2pg1 h ASP 13 CO -0.81 0.33 -0.08 0.44 -1.72 0.00 0.00 179.24 177.40 2pg1 h ASP 14 N 0.56 -0.20 -0.34 6.45 3.32 -1.51 -2.38 116.42 122.33 2pg1 h ASP 14 Ca 0.22 -0.27 0.06 0.00 0.02 0.00 0.00 57.03 57.06 2pg1 h ASP 14 Cb 0.16 0.05 -0.05 0.00 0.22 0.00 0.00 39.33 39.71 2pg1 h ASP 14 CO -0.06 0.19 0.00 0.58 -1.72 0.00 0.00 179.24 178.23 2pg1 h VAL 15 N -0.61 0.75 -0.60 -1.35 2.07 -1.25 -1.26 116.25 113.99 2pg1 h VAL 15 Ca -0.02 -0.03 0.12 0.00 0.82 0.00 0.00 66.70 67.59 2pg1 h VAL 15 Cb 0.46 0.64 -0.11 0.00 -1.52 0.00 0.00 31.29 30.76 2pg1 h VAL 15 CO 0.04 0.02 -0.08 -1.28 0.02 0.00 0.00 177.57 176.28 2pg1 h SER 16 N 0.10 -0.43 -0.17 0.57 0.87 -0.67 -0.78 113.55 113.04 2pg1 h SER 16 Ca 0.16 0.17 -0.00 0.00 -1.23 0.00 0.00 61.79 60.89 2pg1 h SER 16 Cb 0.22 0.33 -0.01 0.00 -0.44 0.00 0.00 62.40 62.50 2pg1 h SER 16 CO -0.28 -0.16 0.10 0.11 -0.53 0.00 0.00 176.83 176.07 2pg1 h LYS 17 N 0.05 0.24 -0.19 2.24 1.57 -0.72 -1.44 116.57 118.31 2pg1 h LYS 17 Ca 0.30 -0.02 0.05 0.00 -1.87 0.00 0.00 60.65 59.11 2pg1 h LYS 17 Cb 0.48 -0.05 -0.06 0.00 0.08 0.00 0.00 32.23 32.68 2pg1 h LYS 17 CO -0.58 0.21 -0.21 1.15 -0.57 0.00 0.00 179.45 179.45 2pg1 h THR 18 N 0.19 0.46 0.14 -0.16 2.02 -0.29 -0.48 112.91 114.80 2pg1 h THR 18 Ca 0.06 0.00 0.01 0.00 0.77 0.00 0.00 66.41 67.25 2pg1 h THR 18 Cb 0.04 0.46 -0.03 0.00 -1.74 0.00 0.00 68.15 66.88 2pg1 h THR 18 CO -0.01 0.00 -0.23 0.40 0.37 0.00 0.00 175.52 176.05 2pg1 h ILE 19 N -0.24 0.50 -0.95 3.11 2.04 -1.02 0.57 117.51 121.52 2pg1 h ILE 19 Ca 0.12 0.00 0.11 0.00 1.00 0.00 0.00 64.86 66.09 2pg1 h ILE 19 Cb 0.42 0.50 -0.08 0.00 -0.74 0.00 0.00 36.82 36.92 2pg1 h ILE 19 CO -0.33 0.00 0.58 0.11 0.00 0.00 0.00 178.15 178.51 2pg1 h LYS 20 N -0.44 0.91 -0.29 2.37 1.57 -1.00 -0.02 116.57 119.68 2pg1 h LYS 20 Ca 0.02 -0.05 -0.05 0.00 -1.87 0.00 0.00 60.65 58.69 2pg1 h LYS 20 Cb 0.45 -0.21 -0.01 0.00 0.08 0.00 0.00 32.23 32.54 2pg1 h LYS 20 CO -0.11 0.60 -0.02 0.93 -0.57 0.00 0.00 179.45 180.29 2pg1 h GLU 21 N 0.94 0.52 -1.00 3.15 5.08 -0.55 -1.14 114.58 121.57 2pg1 h GLU 21 Ca 0.46 -0.17 0.02 0.00 -1.00 0.00 0.00 59.36 58.67 2pg1 h GLU 21 Cb 0.44 -0.04 -0.05 0.00 0.50 0.00 0.00 28.75 29.60 2pg1 h GLU 21 CO -0.26 0.68 0.66 0.00 -1.00 0.00 0.00 179.01 179.10 2pg1 h ALA 22 N 0.82 1.29 0.49 3.43 0.00 -0.02 0.82 119.26 126.09 2pg1 h ALA 22 Ca 0.08 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 2pg1 h ALA 22 Cb 0.46 -0.39 0.00 0.00 0.00 0.00 0.00 17.79 17.86 2pg1 h ALA 22 CO 0.02 0.63 -0.24 0.82 0.00 0.00 0.00 179.25 180.48 2pg1 h ILE 23 N 1.34 0.34 -1.00 0.00 2.04 -0.84 0.05 117.51 119.43 2pg1 h ILE 23 Ca 0.38 -0.46 0.17 0.00 1.00 0.00 0.00 64.86 65.94 2pg1 h ILE 23 Cb -0.11 0.48 -0.10 0.00 -0.74 0.00 0.00 36.82 36.35 2pg1 h ILE 23 CO -0.09 0.06 0.62 -0.08 0.00 0.00 0.00 178.15 178.65 2pg1 h GLU 24 N -1.00 0.82 -0.25 2.37 4.57 -1.08 0.31 114.58 120.31 2pg1 h GLU 24 Ca -0.07 -0.05 -0.19 0.00 -1.18 0.00 0.00 59.36 57.87 2pg1 h GLU 24 Cb 0.60 -0.18 0.00 0.00 -0.16 0.00 0.00 28.75 29.01 2pg1 h GLU 24 CO 0.11 0.54 -0.58 1.15 -1.18 0.00 0.00 179.01 179.05 2pg1 h THR 25 N 0.84 1.28 0.10 0.32 2.02 -0.78 0.12 112.91 116.81 2pg1 h THR 25 Ca 0.55 -1.78 -0.16 0.00 0.77 0.00 0.00 66.41 65.78 2pg1 h THR 25 Cb 0.76 1.71 0.01 0.00 -1.74 0.00 0.00 68.15 68.88 2pg1 h THR 25 CO -0.34 0.57 -0.77 0.74 0.37 0.00 0.00 175.52 176.10 2pg1 h THR 26 N 0.61 1.45 0.00 3.16 2.02 0.12 -3.41 112.91 116.86 2pg1 h THR 26 Ca 0.00 -2.45 0.00 0.00 0.77 0.00 0.00 66.41 64.73 2pg1 h THR 26 Cb 1.19 3.10 0.00 0.00 -1.74 0.00 0.00 68.15 70.69 2pg1 h THR 26 CO 0.13 0.67 0.00 2.30 0.37 0.00 0.00 175.52 178.98 2pg1 n ILE 27 N -4.21 0.00 -1.61 3.11 -5.35 0.97 -5.00 119.36 107.27 2pg1 n ILE 27 Ca -0.16 -0.45 -0.52 0.00 -0.27 0.00 0.00 62.75 61.35 2pg1 n ILE 27 Cb 0.75 1.10 -0.06 0.00 -1.74 0.00 0.00 39.64 39.70 2pg1 n ILE 27 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2pg1 n GLY 28 N 0.02 0.61 2.39 3.28 0.00 0.40 -1.47 105.19 110.43 2pg1 n GLY 28 Ca 0.00 0.73 -0.18 0.00 0.00 0.00 0.00 46.02 46.57 2pg1 n GLY 28 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2pg1 n GLY 29 N 2.85 0.34 3.85 -0.02 0.00 -1.26 -4.95 105.19 106.00 2pg1 n GLY 29 Ca 0.19 -0.16 -0.26 0.00 0.00 0.00 0.00 46.02 45.79 2pg1 n GLY 29 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 2pg1 s ASN 30 N -2.41 4.58 -0.03 1.61 -0.87 -0.54 -5.14 114.94 112.14 2pg1 s ASN 30 Ca 0.00 -1.19 0.06 0.00 -1.57 0.00 0.00 52.86 50.16 2pg1 s ASN 30 Cb 0.00 0.09 -0.01 0.00 -0.02 0.00 0.00 41.25 41.31 2pg1 s ASN 30 CO 0.00 -0.89 -0.20 0.00 -2.57 0.00 0.00 177.10 173.44 2pg1 s ALA 31 N -2.70 1.69 0.33 0.60 0.00 -1.26 -4.79 121.76 115.63 2pg1 s ALA 31 Ca 0.34 -0.84 -0.27 0.00 0.00 0.00 0.00 51.96 51.19 2pg1 s ALA 31 Cb -0.00 -0.47 -0.13 0.00 0.00 0.00 0.00 23.12 22.52 2pg1 s ALA 31 CO 0.20 0.38 1.07 0.98 0.00 0.00 0.00 175.76 178.39 2pg1 n TYR 32 N 2.76 1.46 -3.15 0.00 9.36 -1.26 -4.98 117.16 121.35 2pg1 n TYR 32 Ca -0.16 0.63 0.05 0.00 3.32 0.00 0.00 57.90 61.74 2pg1 n TYR 32 Cb 0.53 -2.28 -0.00 0.00 -0.63 0.00 0.00 39.34 36.96 2pg1 n TYR 32 CO 0.00 0.00 0.00 1.14 0.22 0.00 0.00 176.86 178.22 2pg1 s GLN 33 N -1.74 0.36 0.01 2.98 -2.07 -1.26 -5.07 119.66 112.86 2pg1 s GLN 33 Ca 0.59 0.42 -0.01 0.00 -1.82 0.00 0.00 55.36 54.54 2pg1 s GLN 33 Cb -0.63 0.20 0.01 0.00 -1.09 0.00 0.00 33.01 31.50 2pg1 s GLN 33 CO 0.60 -0.62 0.05 1.58 -1.32 0.00 0.00 175.29 175.58 2pg1 n HIS 34 N 5.31 0.00 -0.08 9.60 -0.00 -1.26 -1.37 115.22 127.41 2pg1 n HIS 34 Ca 0.05 0.04 0.00 0.00 -0.00 0.00 0.00 57.72 57.81 2pg1 n HIS 34 Cb 0.55 -0.51 0.00 0.00 -0.00 0.00 0.00 29.99 30.03 2pg1 n HIS 34 CO 0.00 0.00 0.00 -0.40 -0.00 0.00 0.00 176.34 175.94 2pg1 n ASP 35 N -4.05 3.42 0.00 0.26 5.75 -1.26 -2.98 116.55 117.70 2pg1 n ASP 35 Ca 0.00 -1.87 0.00 0.00 -0.01 0.00 0.00 54.79 52.91 2pg1 n ASP 35 Cb 0.01 -0.70 0.00 0.00 -1.03 0.00 0.00 41.12 39.40 2pg1 n ASP 35 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 2pg1 n LYS 36 N 1.38 0.02 -0.37 0.11 5.02 -0.47 -4.95 118.16 118.90 2pg1 n LYS 36 Ca 0.00 0.00 -0.02 0.00 -2.02 0.00 0.00 58.31 56.27 2pg1 n LYS 36 Cb 0.36 -0.01 0.11 0.00 -0.02 0.00 0.00 35.03 35.48 2pg1 n LYS 36 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 2pg1 h VAL 37 N 0.00 1.23 0.00 -0.18 2.07 -1.55 -0.38 116.25 117.44 2pg1 h VAL 37 Ca 0.00 -0.45 0.00 0.00 0.82 0.00 0.00 66.70 67.07 2pg1 h VAL 37 Cb 0.00 -0.19 0.00 0.00 -1.52 0.00 0.00 31.29 29.58 2pg1 h VAL 37 CO 0.00 0.24 0.00 0.78 0.02 0.00 0.00 177.57 178.61 2pg1 h ASN 38 N 1.31 0.00 0.67 0.57 -0.26 -1.91 0.27 115.58 116.22 2pg1 h ASN 38 Ca 0.37 0.00 -0.27 0.00 -0.56 0.00 0.00 56.30 55.84 2pg1 h ASN 38 Cb -0.12 0.00 -0.01 0.00 -1.06 0.00 0.00 38.32 37.13 2pg1 h ASN 38 CO -0.09 0.00 -1.29 -1.13 -1.06 0.00 0.00 177.43 173.86 2pg1 h ASN 39 N 0.00 0.26 -0.13 5.81 -1.24 -1.59 -3.22 115.58 115.47 2pg1 h ASN 39 Ca 0.00 -0.31 -0.10 0.00 0.71 0.00 0.00 56.30 56.60 2pg1 h ASN 39 Cb 0.55 -0.09 0.00 0.00 0.73 0.00 0.00 38.32 39.52 2pg1 h ASN 39 CO 0.00 1.25 -0.31 -0.50 -1.29 0.00 0.00 177.43 176.58 2pg1 h TRP 40 N 0.05 0.55 -0.66 0.67 6.55 -0.23 -2.46 115.95 120.42 2pg1 h TRP 40 Ca -0.14 -0.21 0.07 0.00 0.95 0.00 0.00 58.89 59.56 2pg1 h TRP 40 Cb 1.93 -0.10 -0.06 0.00 -0.86 0.00 0.00 29.16 30.07 2pg1 h TRP 40 CO 0.04 0.93 0.34 1.79 -1.05 0.00 0.00 178.44 180.49 2pg1 h THR 41 N 0.02 0.91 -0.72 1.49 1.35 -1.10 -1.18 112.91 113.68 2pg1 h THR 41 Ca -0.00 -0.21 -0.02 0.00 -0.55 0.00 0.00 66.41 65.62 2pg1 h THR 41 Cb 0.92 0.24 -0.03 0.00 -1.73 0.00 0.00 68.15 67.55 2pg1 h THR 41 CO 0.07 0.11 0.35 1.23 -0.25 0.00 0.00 175.52 177.03 2pg1 h GLY 42 N 0.62 1.10 1.29 5.82 0.00 -1.56 -2.08 103.07 108.25 2pg1 h GLY 42 Ca 0.31 -0.54 -0.03 0.00 0.00 0.00 0.00 47.33 47.07 2pg1 h GLY 42 CO -0.22 0.52 0.27 1.46 0.00 0.00 0.00 176.54 178.57 2pg1 h GLN 43 N 1.00 0.91 -0.37 4.80 4.20 -0.83 0.57 115.11 125.38 2pg1 h GLN 43 Ca 0.25 -0.14 -0.07 0.00 0.06 0.00 0.00 58.65 58.75 2pg1 h GLN 43 Cb 0.11 -0.16 -0.01 0.00 0.30 0.00 0.00 27.48 27.71 2pg1 h GLN 43 CO -0.03 0.73 -0.03 0.28 -0.67 0.00 0.00 178.83 179.11 2pg1 h VAL 44 N 0.90 1.27 -0.62 -0.54 2.07 -0.93 0.24 116.25 118.64 2pg1 h VAL 44 Ca 0.22 -1.06 -0.04 0.00 0.82 0.00 0.00 66.70 66.63 2pg1 h VAL 44 Cb 0.15 1.20 -0.03 0.00 -1.52 0.00 0.00 31.29 31.10 2pg1 h VAL 44 CO -0.02 0.35 0.23 0.58 0.02 0.00 0.00 177.57 178.73 2pg1 h VAL 45 N 0.50 1.24 -0.19 2.57 2.07 -0.90 -1.35 116.25 120.18 2pg1 h VAL 45 Ca 0.10 -0.76 -0.09 0.00 0.82 0.00 0.00 66.70 66.77 2pg1 h VAL 45 Cb 0.52 0.58 -0.00 0.00 -1.52 0.00 0.00 31.29 30.87 2pg1 h VAL 45 CO 0.03 0.30 -0.22 -0.08 0.02 0.00 0.00 177.57 177.61 2pg1 h GLU 46 N 0.87 0.49 0.23 1.57 4.81 -0.74 -1.18 114.58 120.64 2pg1 h GLU 46 Ca 0.20 -0.27 -0.00 0.00 -0.13 0.00 0.00 59.36 59.16 2pg1 h GLU 46 Cb 0.23 0.01 -0.02 0.00 0.63 0.00 0.00 28.75 29.60 2pg1 h GLU 46 CO -0.01 0.85 -0.37 -0.97 -0.73 0.00 0.00 179.01 177.78 2pg1 h ASN 47 N 0.16 -1.06 -0.45 1.04 -0.73 -0.42 0.13 115.58 114.24 2pg1 h ASN 47 Ca 0.03 0.10 0.09 0.00 1.87 0.00 0.00 56.30 58.39 2pg1 h ASN 47 Cb 0.78 0.37 -0.09 0.00 0.27 0.00 0.00 38.32 39.65 2pg1 h ASN 47 CO 0.05 -0.44 -0.16 0.00 -0.37 0.00 0.00 177.43 176.52 2pg1 h LEU 49 N -0.05 -0.06 -0.66 0.00 3.38 -0.90 -1.28 115.31 115.73 2pg1 h LEU 49 Ca 0.22 0.02 0.08 0.00 0.09 0.00 0.00 57.88 58.29 2pg1 h LEU 49 Cb 0.39 0.05 -0.06 0.00 0.09 0.00 0.00 40.66 41.12 2pg1 h LEU 49 CO -0.49 -0.02 0.32 0.74 0.09 0.00 0.00 178.44 179.08 2pg1 h THR 50 N 0.02 0.87 0.11 0.22 2.02 -0.29 -0.29 112.91 115.56 2pg1 h THR 50 Ca 0.04 -0.20 -0.01 0.00 0.77 0.00 0.00 66.41 67.02 2pg1 h THR 50 Cb 0.06 0.25 0.00 0.00 -1.74 0.00 0.00 68.15 66.72 2pg1 h THR 50 CO -0.09 0.10 -0.05 0.58 0.37 0.00 0.00 175.52 176.43 2pg1 h VAL 51 N 0.57 1.04 -0.17 3.16 2.07 -1.03 -2.94 116.25 118.94 2pg1 h VAL 51 Ca 0.32 -0.60 -0.01 0.00 0.82 0.00 0.00 66.70 67.23 2pg1 h VAL 51 Cb 0.30 1.42 -0.01 0.00 -1.52 0.00 0.00 31.29 31.48 2pg1 h VAL 51 CO -0.24 0.14 0.08 -0.07 0.02 0.00 0.00 177.57 177.50 2pg1 h LEU 52 N -0.42 0.21 -0.36 2.57 3.38 -0.92 -2.91 115.31 116.85 2pg1 h LEU 52 Ca -0.01 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.94 2pg1 h LEU 52 Cb 0.35 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.05 2pg1 h LEU 52 CO 0.02 0.18 -0.22 0.35 0.09 0.00 0.00 178.44 178.87 2pg1 n THR 53 N -4.47 0.00 -0.09 0.22 -2.24 -0.15 -4.00 114.28 103.55 2pg1 n THR 53 Ca -0.00 -0.09 -0.12 0.00 -2.27 0.00 0.00 64.05 61.56 2pg1 n THR 53 Cb 0.11 0.21 -0.05 0.00 -2.10 0.00 0.00 70.33 68.50 2pg1 n THR 53 CO 0.00 0.00 0.00 0.50 -0.57 0.00 0.00 175.07 175.00 2pg1 h LYS 54 N 0.89 0.56 -1.20 -0.78 3.64 -1.33 -2.90 116.57 115.45 2pg1 h LYS 54 Ca 0.00 -0.26 0.36 0.00 -1.27 0.00 0.00 60.65 59.48 2pg1 h LYS 54 Cb 0.46 -0.01 -0.11 0.00 -0.41 0.00 0.00 32.23 32.16 2pg1 h LYS 54 CO 0.00 0.83 0.78 0.93 -2.27 0.00 0.00 179.45 179.72 2pg1 h GLU 55 N 0.29 0.20 -0.41 1.90 4.39 -1.73 -3.45 114.58 115.77 2pg1 h GLU 55 Ca 0.06 -0.01 -0.18 0.00 0.34 0.00 0.00 59.36 59.57 2pg1 h GLU 55 Cb 0.67 -0.05 -0.07 0.00 -0.10 0.00 0.00 28.75 29.21 2pg1 h GLU 55 CO 0.04 0.13 -0.16 1.04 -1.16 0.00 0.00 179.01 178.91 2pg1 n GLN 56 N -4.64 -0.88 -0.73 2.33 1.13 -1.10 -5.00 117.38 108.49 2pg1 n GLN 56 Ca 0.32 0.75 -0.32 0.00 -1.94 0.00 0.00 57.00 55.80 2pg1 n GLN 56 Cb 1.20 -4.69 0.15 0.00 0.11 0.00 0.00 30.24 27.00 2pg1 n GLN 56 CO 0.00 0.00 0.00 1.63 -1.44 0.00 0.00 177.06 177.25 2pg1 n LYS 57 N -2.19 -0.52 -0.54 -1.09 5.02 -1.26 -4.82 118.16 112.77 2pg1 n LYS 57 Ca -0.09 -0.10 -0.02 0.00 -2.02 0.00 0.00 58.31 56.08 2pg1 n LYS 57 Cb 0.35 -2.06 -0.03 0.00 -0.02 0.00 0.00 35.03 33.27 2pg1 n LYS 57 CO 0.00 0.00 0.00 -2.30 -0.52 0.00 0.00 177.40 174.58 2pg1 n PRO 58 N -2.84 1.08 -4.70 1.97 -0.02 -1.26 -4.84 135.00 124.39 2pg1 n PRO 58 Ca 0.08 -0.18 -0.30 0.00 -2.02 0.00 0.00 63.50 61.08 2pg1 n PRO 58 Cb 0.53 -1.24 -0.14 0.00 -0.02 0.00 0.00 33.50 32.64 2pg1 n PRO 58 CO 0.00 0.00 0.00 0.71 1.98 0.00 0.00 175.50 178.19 2pg1 s TYR 59 N 0.41 2.37 0.08 6.00 1.51 -1.26 0.59 117.35 127.05 2pg1 s TYR 59 Ca 0.12 -0.37 -0.04 0.00 -1.01 0.00 0.00 57.07 55.77 2pg1 s TYR 59 Cb 0.06 -1.37 -0.05 0.00 -0.11 0.00 0.00 41.96 40.49 2pg1 s TYR 59 CO 0.00 0.22 0.31 0.15 -1.11 0.00 0.00 175.55 175.11 2pg1 s LYS 60 N -1.52 3.57 -0.01 -0.62 1.02 0.14 -4.87 119.74 117.44 2pg1 s LYS 60 Ca 0.13 -0.15 0.04 0.00 0.02 0.00 0.00 55.97 56.01 2pg1 s LYS 60 Cb -0.10 -2.97 -0.01 0.00 -0.52 0.00 0.00 37.83 34.24 2pg1 s LYS 60 CO 0.04 0.56 -0.12 0.71 -0.92 0.00 0.00 175.35 175.61 2pg1 s TYR 61 N -1.51 1.12 -0.11 3.18 2.02 -1.26 -0.50 117.35 120.29 2pg1 s TYR 61 Ca 0.35 -0.22 0.03 0.00 -0.37 0.00 0.00 57.07 56.87 2pg1 s TYR 61 Cb -0.13 -0.73 0.00 0.00 -0.40 0.00 0.00 41.96 40.71 2pg1 s TYR 61 CO 0.23 -0.03 -0.22 0.42 -1.57 0.00 0.00 175.55 174.37 2pg1 s ILE 62 N -0.24 1.95 -0.07 2.71 1.01 0.30 -4.98 121.20 121.88 2pg1 s ILE 62 Ca 0.04 -0.94 0.02 0.00 0.00 0.00 0.00 60.65 59.76 2pg1 s ILE 62 Cb -0.05 -1.70 0.02 0.00 0.01 0.00 0.00 42.46 40.73 2pg1 s ILE 62 CO -0.00 0.53 -0.10 -0.69 0.00 0.00 0.00 174.94 174.68 2pg1 s VAL 63 N 0.52 1.04 0.00 2.92 1.01 -1.26 -0.55 120.40 124.07 2pg1 s VAL 63 Ca -0.15 -0.40 0.04 0.00 0.00 0.00 0.00 61.98 61.47 2pg1 s VAL 63 Cb -0.17 -0.98 -0.01 0.00 0.00 0.00 0.00 36.38 35.22 2pg1 s VAL 63 CO 0.05 0.34 -0.14 0.42 0.00 0.00 0.00 175.10 175.78 2pg1 s THR 64 N 0.89 1.08 0.35 3.92 -4.23 -0.58 -4.98 115.64 112.07 2pg1 s THR 64 Ca -0.11 -0.67 0.04 0.00 -1.18 0.00 0.00 61.69 59.78 2pg1 s THR 64 Cb -0.15 -0.91 -0.03 0.00 1.34 0.00 0.00 72.50 72.74 2pg1 s THR 64 CO 0.01 0.24 0.16 0.00 -0.54 0.00 0.00 174.62 174.49 2pg1 s ALA 65 N -0.43 2.30 -0.03 3.99 0.00 -1.26 -1.43 121.76 124.89 2pg1 s ALA 65 Ca 0.04 -1.64 -0.30 0.00 0.00 0.00 0.00 51.96 50.07 2pg1 s ALA 65 Cb -0.06 1.04 0.11 0.00 0.00 0.00 0.00 23.12 24.21 2pg1 s ALA 65 CO -0.00 -0.46 1.31 0.42 0.00 0.00 0.00 175.76 177.03 2pg1 s ILE 67 N -3.43 0.00 -0.07 0.00 1.01 -1.26 -4.98 121.20 112.47 2pg1 s ILE 67 Ca 0.32 -0.15 0.04 0.00 0.00 0.00 0.00 60.65 60.86 2pg1 s ILE 67 Cb 0.04 -2.52 -0.00 0.00 0.01 0.00 0.00 42.46 39.99 2pg1 s ILE 67 CO 0.18 0.00 -0.20 -1.58 0.00 0.00 0.00 174.94 173.34 2pg1 s GLN 69 N -2.15 2.37 0.11 2.79 0.74 -1.26 -4.96 119.66 117.30 2pg1 s GLN 69 Ca 0.23 -0.73 -0.31 0.00 0.05 0.00 0.00 55.36 54.60 2pg1 s GLN 69 Cb 0.02 -1.91 -0.08 0.00 1.10 0.00 0.00 33.01 32.14 2pg1 s GLN 69 CO -0.03 0.21 1.50 0.15 -0.55 0.00 0.00 175.29 176.57 2pg1 s LYS 70 N 0.22 4.26 0.00 1.67 1.02 0.13 -4.73 119.74 122.30 2pg1 s LYS 70 Ca -0.11 2.21 0.00 0.00 0.02 0.00 0.00 55.97 58.09 2pg1 s LYS 70 Cb -0.15 -3.32 0.00 0.00 -0.52 0.00 0.00 37.83 33.84 2pg1 s LYS 70 CO 0.05 -0.57 0.00 -1.71 -0.92 0.00 0.00 175.35 172.21 2pg1 n ASN 71 N 4.43 0.00 0.00 2.83 4.05 -1.26 -4.99 115.26 120.32 2pg1 n ASN 71 Ca 0.13 -0.81 0.00 0.00 0.45 0.00 0.00 54.58 54.35 2pg1 n ASN 71 Cb 0.41 0.00 0.00 0.00 1.23 0.00 0.00 39.78 41.42 2pg1 n ASN 71 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 177.26 174.82 2pg1 n GLY 72 N 0.00 2.22 3.76 8.20 0.00 -1.26 -5.06 105.19 113.05 2pg1 n GLY 72 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 2pg1 n GLY 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2pg1 s ALA 73 N -2.57 2.60 0.24 4.61 0.00 -1.26 -5.02 121.76 120.36 2pg1 s ALA 73 Ca 0.00 0.88 -0.08 0.00 0.00 0.00 0.00 51.96 52.76 2pg1 s ALA 73 Cb 0.00 -3.40 -0.06 0.00 0.00 0.00 0.00 23.12 19.66 2pg1 s ALA 73 CO 0.00 -0.99 0.54 0.20 0.00 0.00 0.00 175.76 175.50 2pg1 s GLY 74 N -1.78 2.15 -0.02 0.00 0.00 -1.26 -5.07 107.32 101.34 2pg1 s GLY 74 Ca 0.74 -0.39 0.00 0.00 0.00 0.00 0.00 44.72 45.08 2pg1 s GLY 74 CO 0.31 -0.26 -0.00 -2.27 0.00 0.00 0.00 173.10 170.87 2pg1 s LEU 75 N -3.03 1.45 -0.01 0.66 2.96 -1.26 -5.14 118.68 114.30 2pg1 s LEU 75 Ca 0.46 -0.02 0.02 0.00 -0.22 0.00 0.00 54.13 54.36 2pg1 s LEU 75 Cb -0.11 -0.17 -0.00 0.00 0.50 0.00 0.00 46.19 46.41 2pg1 s LEU 75 CO 0.24 -0.06 -0.07 -1.00 -1.32 0.00 0.00 176.35 174.15 2pg1 s HIS 76 N 0.65 0.67 0.14 5.38 3.76 -1.26 -5.15 115.29 119.48 2pg1 s HIS 76 Ca -0.06 -0.14 0.05 0.00 -0.15 0.00 0.00 55.06 54.76 2pg1 s HIS 76 Cb -0.09 -0.46 -0.04 0.00 1.11 0.00 0.00 32.58 33.09 2pg1 s HIS 76 CO -0.01 -0.04 -0.11 0.95 -0.85 0.00 0.00 174.74 174.67 2pg1 s THR 77 N 0.03 1.19 -0.10 1.30 -4.23 -1.26 -5.16 115.64 107.41 2pg1 s THR 77 Ca 0.00 -1.92 -0.17 0.00 -1.18 0.00 0.00 61.69 58.41 2pg1 s THR 77 Cb -0.05 -1.70 0.04 0.00 1.34 0.00 0.00 72.50 72.13 2pg1 s THR 77 CO -0.00 -0.64 0.43 0.00 -0.54 0.00 0.00 174.62 173.87 2pg1 s ALA 78 N -2.90 -1.08 0.02 3.99 0.00 -1.26 -5.17 121.76 115.35 2pg1 s ALA 78 Ca 0.13 0.93 -0.19 0.00 0.00 0.00 0.00 51.96 52.83 2pg1 s ALA 78 Cb -0.00 -0.34 0.04 0.00 0.00 0.00 0.00 23.12 22.82 2pg1 s ALA 78 CO 0.01 -0.25 0.42 -1.54 0.00 0.00 0.00 175.76 174.40 2pg1 s SER 79 N -0.53 -0.31 0.09 0.00 1.04 -1.26 -5.17 113.70 107.56 2pg1 s SER 79 Ca -0.06 0.12 -0.26 0.00 0.48 0.00 0.00 55.95 56.22 2pg1 s SER 79 Cb -0.03 0.41 0.08 0.00 0.10 0.00 0.00 66.02 66.58 2pg1 s SER 79 CO 0.03 -0.60 0.93 -0.55 0.98 0.00 0.00 173.24 174.03 2pg1 s SER 80 N -1.71 -0.25 0.13 7.02 0.15 -1.26 -5.19 113.70 112.58 2pg1 s SER 80 Ca -0.08 -0.24 -0.05 0.00 0.70 0.00 0.00 55.95 56.28 2pg1 s SER 80 Cb -0.02 0.44 -0.02 0.00 -1.71 0.00 0.00 66.02 64.71 2pg1 s SER 80 CO 0.01 -0.78 0.13 0.00 1.20 0.00 0.00 173.24 173.80 2pg1 s TYR 82 N -3.98 3.60 0.00 0.00 5.04 -1.26 -5.06 117.35 115.69 2pg1 s TYR 82 Ca 0.17 -2.71 0.00 0.00 -2.44 0.00 0.00 57.07 52.10 2pg1 s TYR 82 Cb 0.06 -2.68 0.00 0.00 0.35 0.00 0.00 41.96 39.69 2pg1 s TYR 82 CO -0.02 -0.93 0.00 -2.67 -1.34 0.00 0.00 175.55 170.59 2pg1 n TRP 83 N 4.36 -0.29 -2.94 4.97 2.14 -1.26 -5.09 117.44 119.32 2pg1 n TRP 83 Ca -0.02 0.00 -0.44 0.00 2.07 0.00 0.00 57.50 59.11 2pg1 n TRP 83 Cb 0.42 0.00 -0.04 0.00 -0.81 0.00 0.00 31.31 30.88 2pg1 n TRP 83 CO 0.00 0.00 0.00 1.21 2.07 0.00 0.00 177.69 180.97 2pg1 s ASN 84 N 0.17 6.21 0.00 -0.67 3.84 -1.26 -4.89 114.94 118.34 2pg1 s ASN 84 Ca 0.00 -1.20 0.00 0.00 0.21 0.00 0.00 52.86 51.87 2pg1 s ASN 84 Cb 0.00 -2.38 0.01 0.00 -0.55 0.00 0.00 41.25 38.32 2pg1 s ASN 84 CO 0.00 -1.32 0.54 0.59 -2.79 0.00 0.00 177.10 174.12 2pg1 n ASN 85 N 7.22 0.00 -0.01 -4.21 3.02 -1.26 -1.04 115.26 118.98 2pg1 n ASN 85 Ca -0.03 0.04 0.08 0.00 -0.03 0.00 0.00 54.58 54.63 2pg1 n ASN 85 Cb 0.45 -0.04 -0.12 0.00 -0.61 0.00 0.00 39.78 39.46 2pg1 n ASN 85 CO 0.00 0.00 0.00 0.47 -2.62 0.00 0.00 177.26 175.11 2pg1 n ASP 86 N -1.04 1.31 0.00 6.41 8.00 -1.26 -4.74 116.55 125.23 2pg1 n ASP 86 Ca 0.00 -0.07 0.00 0.00 0.71 0.00 0.00 54.79 55.43 2pg1 n ASP 86 Cb 0.00 1.67 0.00 0.00 -0.02 0.00 0.00 41.12 42.77 2pg1 n ASP 86 CO 0.00 0.00 0.00 0.35 -0.39 0.00 0.00 177.20 177.16 2pg1 n THR 87 N -2.00 0.00 -2.05 -3.53 -2.24 -0.77 -5.04 114.28 98.65 2pg1 n THR 87 Ca -0.02 0.00 -0.32 0.00 -2.27 0.00 0.00 64.05 61.44 2pg1 n THR 87 Cb 0.40 -0.47 0.00 0.00 -2.10 0.00 0.00 70.33 68.16 2pg1 n THR 87 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 2pg1 s ASP 88 N -3.90 6.15 0.26 3.42 1.01 -0.20 -4.22 116.67 119.19 2pg1 s ASP 88 Ca 0.00 1.59 -0.21 0.00 0.71 0.00 0.00 52.55 54.64 2pg1 s ASP 88 Cb 0.00 -2.50 0.04 0.00 1.01 0.00 0.00 42.92 41.47 2pg1 s ASP 88 CO 0.00 -0.92 0.83 -0.83 0.21 0.00 0.00 175.17 174.46 2pg1 s GLY 89 N -3.43 -0.01 0.18 0.21 0.00 -0.50 -4.77 107.32 99.00 2pg1 s GLY 89 Ca 0.59 -0.29 -0.14 0.00 0.00 0.00 0.00 44.72 44.87 2pg1 s GLY 89 CO 0.42 0.12 0.42 -1.35 0.00 0.00 0.00 173.10 172.71 2pg1 s SER 90 N -3.00 -0.13 -0.15 1.64 1.04 -1.26 -0.39 113.70 111.44 2pg1 s SER 90 Ca 0.13 -0.64 -0.07 0.00 0.48 0.00 0.00 55.95 55.86 2pg1 s SER 90 Cb -0.04 0.52 0.06 0.00 0.10 0.00 0.00 66.02 66.66 2pg1 s SER 90 CO 0.07 -0.98 0.34 0.00 0.98 0.00 0.00 173.24 173.65 2pg1 s THR 92 N 1.85 2.81 -0.10 0.00 2.01 -1.26 -1.14 115.64 119.82 2pg1 s THR 92 Ca -0.05 -0.74 0.02 0.00 0.31 0.00 0.00 61.69 61.22 2pg1 s THR 92 Cb -0.10 -2.17 -0.01 0.00 0.01 0.00 0.00 72.50 70.23 2pg1 s THR 92 CO -0.11 0.53 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.49 2pg1 s VAL 93 N 0.42 2.72 -0.13 3.82 1.01 0.71 -4.97 120.40 123.98 2pg1 s VAL 93 Ca -0.12 -0.80 -0.06 0.00 0.00 0.00 0.00 61.98 61.00 2pg1 s VAL 93 Cb -0.16 -2.09 -0.04 0.00 0.00 0.00 0.00 36.38 34.09 2pg1 s VAL 93 CO 0.06 0.55 0.08 -0.13 0.00 0.00 0.00 175.10 175.65 2pg1 s ARG 94 N 0.06 3.53 -0.00 2.72 0.52 -1.26 -1.54 118.95 122.98 2pg1 s ARG 94 Ca -0.07 -0.28 -0.09 0.00 -0.52 0.00 0.00 55.73 54.77 2pg1 s ARG 94 Cb -0.15 -3.10 0.01 0.00 0.52 0.00 0.00 34.95 32.23 2pg1 s ARG 94 CO 0.05 0.57 0.18 -0.46 0.02 0.00 0.00 175.30 175.66 2pg1 s TRP 95 N -0.46 -0.01 -0.03 -0.53 -0.00 0.50 -5.01 118.94 113.39 2pg1 s TRP 95 Ca 0.10 -0.03 -0.27 0.00 -0.00 0.00 0.00 56.10 55.90 2pg1 s TRP 95 Cb -0.12 -0.01 0.06 0.00 -0.00 0.00 0.00 33.47 33.40 2pg1 s TRP 95 CO 0.02 -0.31 0.60 -1.83 -0.00 0.00 0.00 176.95 175.43 2pg1 s GLU 96 N -1.34 0.99 0.14 5.86 -1.05 -1.26 0.32 118.70 122.36 2pg1 s GLU 96 Ca -0.14 0.13 0.03 0.00 -0.15 0.00 0.00 54.97 54.84 2pg1 s GLU 96 Cb -0.07 0.46 -0.01 0.00 -0.44 0.00 0.00 34.13 34.07 2pg1 s GLU 96 CO 0.02 -0.31 0.10 0.27 0.95 0.00 0.00 175.26 176.29 2pg1 n ASN 97 N 0.91 0.09 -0.33 0.83 6.94 -1.26 -5.02 115.26 117.43 2pg1 n ASN 97 Ca -0.19 -1.88 0.16 0.00 -0.02 0.00 0.00 54.58 52.65 2pg1 n ASN 97 Cb 0.57 0.60 0.39 0.00 -2.36 0.00 0.00 39.78 38.98 2pg1 n ASN 97 CO 0.00 0.00 0.00 0.50 -1.03 0.00 0.00 177.26 176.73 2pg1 h LYS 98 N 0.00 0.61 -0.23 -3.83 3.11 -2.02 -3.44 116.57 110.77 2pg1 h LYS 98 Ca -0.10 -0.04 0.00 0.00 -2.81 0.00 0.00 60.65 57.70 2pg1 h LYS 98 Cb 0.48 -0.14 0.00 0.00 -1.00 0.00 0.00 32.23 31.58 2pg1 h LYS 98 CO 0.16 0.41 0.00 0.25 -2.81 0.00 0.00 179.45 177.45 2pg1 n THR 99 N -4.72 1.73 -4.00 1.00 -2.24 -1.26 -4.91 114.28 99.88 2pg1 n THR 99 Ca 0.24 -1.59 -0.11 0.00 -2.27 0.00 0.00 64.05 60.31 2pg1 n THR 99 Cb 0.66 0.04 -0.12 0.00 -2.10 0.00 0.00 70.33 68.82 2pg1 n THR 99 CO 0.00 0.00 0.00 -0.31 -0.57 0.00 0.00 175.07 174.19 2pg1 s TYR 101 N -2.12 0.37 -0.07 4.78 2.02 -1.26 0.18 117.35 121.24 2pg1 s TYR 101 Ca 0.31 -0.44 -0.03 0.00 -0.37 0.00 0.00 57.07 56.54 2pg1 s TYR 101 Cb 0.24 -0.24 0.04 0.00 -0.40 0.00 0.00 41.96 41.59 2pg1 s TYR 101 CO 0.09 -0.13 0.15 0.00 -1.57 0.00 0.00 175.55 174.10 2pg1 s ILE 103 N 1.19 1.44 -0.06 0.00 1.01 -1.26 -0.37 121.20 123.15 2pg1 s ILE 103 Ca -0.09 -0.69 0.01 0.00 0.00 0.00 0.00 60.65 59.88 2pg1 s ILE 103 Cb -0.11 -1.26 0.02 0.00 0.01 0.00 0.00 42.46 41.12 2pg1 s ILE 103 CO -0.06 0.42 -0.04 -0.69 0.00 0.00 0.00 174.94 174.56 2pg1 s VAL 104 N 0.29 0.59 0.05 2.92 1.01 -0.59 -4.41 120.40 120.25 2pg1 s VAL 104 Ca -0.10 -0.11 0.07 0.00 0.00 0.00 0.00 61.98 61.84 2pg1 s VAL 104 Cb -0.14 -0.63 -0.03 0.00 0.00 0.00 0.00 36.38 35.59 2pg1 s VAL 104 CO 0.04 0.25 -0.20 -0.94 0.00 0.00 0.00 175.10 174.25 2pg1 s SER 105 N 1.16 2.33 -0.09 3.32 1.04 -0.52 -0.21 113.70 120.74 2pg1 s SER 105 Ca -0.07 -0.53 0.01 0.00 0.48 0.00 0.00 55.95 55.83 2pg1 s SER 105 Cb -0.14 -0.18 0.02 0.00 0.10 0.00 0.00 66.02 65.82 2pg1 s SER 105 CO -0.01 0.12 -0.08 -0.69 0.98 0.00 0.00 173.24 173.56 2pg1 s VAL 106 N -0.86 0.97 -0.14 5.02 1.01 -0.29 -1.53 120.40 124.58 2pg1 s VAL 106 Ca 0.06 -0.31 -0.00 0.00 0.00 0.00 0.00 61.98 61.73 2pg1 s VAL 106 Cb -0.09 -0.96 -0.01 0.00 0.00 0.00 0.00 36.38 35.32 2pg1 s VAL 106 CO 0.02 0.34 -0.13 -0.36 0.00 0.00 0.00 175.10 174.97 2pg1 s PHE 107 N 1.29 2.80 -0.21 5.22 0.08 0.29 -1.50 117.98 125.96 2pg1 s PHE 107 Ca -0.03 -0.77 -0.01 0.00 0.12 0.00 0.00 56.93 56.24 2pg1 s PHE 107 Cb -0.14 -1.86 0.01 0.00 -0.57 0.00 0.00 43.02 40.46 2pg1 s PHE 107 CO -0.03 -0.30 -0.13 0.20 -0.10 0.00 0.00 175.22 174.86 2pg1 s GLY 108 N 0.52 1.50 -0.14 4.36 0.00 0.48 -0.54 107.32 113.51 2pg1 s GLY 108 Ca -0.09 -1.27 0.02 0.00 0.00 0.00 0.00 44.72 43.38 2pg1 s GLY 108 CO 0.04 0.38 -0.20 1.08 0.00 0.00 0.00 173.10 174.39 2pg1 s LEU 109 N 1.34 2.23 0.38 0.66 1.02 0.35 -1.42 118.68 123.24 2pg1 s LEU 109 Ca 0.04 -0.55 -0.27 0.00 0.02 0.00 0.00 54.13 53.36 2pg1 s LEU 109 Cb -0.14 -1.48 -0.11 0.00 0.02 0.00 0.00 46.19 44.48 2pg1 s LEU 109 CO -0.08 0.10 1.42 0.00 0.02 0.00 0.00 176.35 177.81 2pg1 n ALA 110 N 3.94 2.03 1.26 4.21 0.00 -1.26 0.26 120.51 130.94 2pg1 n ALA 110 Ca -0.19 0.33 0.10 0.00 0.00 0.00 0.00 53.44 53.67 2pg1 n ALA 110 Cb 0.52 -2.37 0.60 0.00 0.00 0.00 0.00 19.45 18.20 2pg1 n ALA 110 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78