#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jua h TYR 2 N 0.00 -0.14 0.00 1.12 0.05 -1.94 -3.48 116.97 112.58 2jua h TYR 2 Ca 0.00 -0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.78 2jua h TYR 2 Cb 0.00 0.05 0.00 0.00 1.01 0.00 0.00 36.73 37.79 2jua h TYR 2 CO 0.00 -0.08 0.00 0.41 -1.05 0.00 0.00 178.16 177.44 2jua n GLY 3 N -1.07 1.13 0.38 3.88 0.00 -1.26 -4.97 105.19 103.29 2jua n GLY 3 Ca -0.02 0.00 0.33 0.00 0.00 0.00 0.00 46.02 46.33 2jua n GLY 3 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2jua n LYS 4 N 0.00 -0.03 -0.30 1.61 5.02 -1.26 0.29 118.16 123.49 2jua n LYS 4 Ca 0.00 1.05 -0.08 0.00 -2.02 0.00 0.00 58.31 57.25 2jua n LYS 4 Cb 0.00 -2.05 -0.05 0.00 -0.02 0.00 0.00 35.03 32.91 2jua n LYS 4 CO 0.00 0.00 0.00 -0.07 -0.52 0.00 0.00 177.40 176.81 2jua h LEU 5 N 0.00 -1.74 -1.32 -0.35 -0.00 -1.94 2.52 115.31 112.48 2jua h LEU 5 Ca 0.73 0.28 0.47 0.00 -0.00 0.00 0.00 57.88 59.36 2jua h LEU 5 Cb 2.32 0.79 -0.15 0.00 -0.00 0.00 0.00 40.66 43.62 2jua h LEU 5 CO -0.41 -0.30 0.82 0.78 -0.00 0.00 0.00 178.44 179.33 2jua h ASN 6 N -0.13 0.23 -0.60 -0.43 2.35 -0.52 5.09 115.58 121.56 2jua h ASN 6 Ca 0.19 0.18 -0.06 0.00 -0.55 0.00 0.00 56.30 56.06 2jua h ASN 6 Cb 0.53 0.18 -0.02 0.00 0.05 0.00 0.00 38.32 39.05 2jua h ASN 6 CO -0.82 -0.29 0.15 -0.78 -1.65 0.00 0.00 177.43 174.05 2jua h ASP 7 N 0.01 0.90 -0.04 5.81 1.82 0.42 1.05 116.42 126.39 2jua h ASP 7 Ca 0.87 -0.23 -0.05 0.00 -0.39 0.00 0.00 57.03 57.24 2jua h ASP 7 Cb 2.71 -0.24 0.00 0.00 0.68 0.00 0.00 39.33 42.49 2jua h ASP 7 CO -0.53 0.89 -0.17 -0.07 -1.61 0.00 0.00 179.24 177.76 2jua h LEU 8 N 0.87 0.22 0.71 2.28 -0.00 1.02 -1.01 115.31 119.39 2jua h LEU 8 Ca 0.19 -0.65 -0.03 0.00 -0.00 0.00 0.00 57.88 57.38 2jua h LEU 8 Cb 0.34 -0.06 0.01 0.00 -0.00 0.00 0.00 40.66 40.94 2jua h LEU 8 CO 0.00 0.84 -0.34 0.25 -0.00 0.00 0.00 178.44 179.19 2jua h LEU 9 N -0.39 -0.80 -0.59 1.67 6.46 0.20 0.38 115.31 122.23 2jua h LEU 9 Ca -0.01 0.03 0.09 0.00 -0.12 0.00 0.00 57.88 57.87 2jua h LEU 9 Cb 0.83 0.21 -0.07 0.00 -0.73 0.00 0.00 40.66 40.90 2jua h LEU 9 CO 0.04 -0.57 0.21 -0.33 -0.62 0.00 0.00 178.44 177.16 2jua h GLU 10 N -0.96 0.37 0.00 1.25 5.08 0.10 0.18 114.58 120.61 2jua h GLU 10 Ca -0.10 -0.02 -0.03 0.00 -1.00 0.00 0.00 59.36 58.21 2jua h GLU 10 Cb 0.73 -0.08 -0.00 0.00 0.50 0.00 0.00 28.75 29.89 2jua h GLU 10 CO 0.16 0.25 -0.16 -0.44 -1.00 0.00 0.00 179.01 177.82 2jua h ASP 11 N 0.38 0.00 0.00 1.42 5.19 -1.07 -1.68 116.42 120.67 2jua h ASP 11 Ca 0.30 0.00 -0.00 0.00 -0.62 0.00 0.00 57.03 56.71 2jua h ASP 11 Cb 0.37 0.00 -0.00 0.00 0.18 0.00 0.00 39.33 39.88 2jua h ASP 11 CO -0.31 0.16 -0.00 0.25 -3.12 0.00 0.00 179.24 176.22 2jua h LEU 12 N 0.00 0.00 -2.34 1.55 5.85 0.25 -3.11 115.31 117.51 2jua h LEU 12 Ca -0.00 -0.76 -0.01 0.00 0.84 0.00 0.00 57.88 57.95 2jua h LEU 12 Cb 0.41 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.44 2jua h LEU 12 CO 0.02 0.88 -0.03 0.06 -0.34 0.00 0.00 178.44 179.04 2jua h GLN 13 N -1.00 0.00 0.40 1.25 3.07 -0.79 -2.54 115.11 115.50 2jua h GLN 13 Ca -0.00 0.00 -0.02 0.00 0.09 0.00 0.00 58.65 58.72 2jua h GLN 13 Cb 0.76 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.33 2jua h GLN 13 CO -0.00 0.03 -0.19 0.93 0.09 0.00 0.00 178.83 179.69 2jua h GLU 14 N 0.00 -0.51 -1.39 0.06 4.39 -1.37 -0.40 114.58 115.36 2jua h GLU 14 Ca -0.00 0.03 0.41 0.00 0.34 0.00 0.00 59.36 60.15 2jua h GLU 14 Cb 0.07 0.12 -0.09 0.00 -0.10 0.00 0.00 28.75 28.75 2jua h GLU 14 CO 0.00 -0.34 0.96 -0.39 -1.16 0.00 0.00 179.01 178.08 2jua h VAL 15 N -0.80 0.25 -0.08 3.13 -1.51 -1.44 3.13 116.25 118.93 2jua h VAL 15 Ca -0.05 -0.03 -0.15 0.00 -1.23 0.00 0.00 66.70 65.24 2jua h VAL 15 Cb 0.41 0.15 -0.01 0.00 -2.13 0.00 0.00 31.29 29.71 2jua h VAL 15 CO 0.09 0.02 -0.60 0.25 -1.23 0.00 0.00 177.57 176.09 2jua h LEU 16 N 0.09 0.30 0.07 4.19 5.85 -1.18 -1.45 115.31 123.18 2jua h LEU 16 Ca 0.73 -0.17 -0.17 0.00 0.84 0.00 0.00 57.88 59.11 2jua h LEU 16 Cb 2.59 -0.09 0.02 0.00 0.37 0.00 0.00 40.66 43.55 2jua h LEU 16 CO -0.17 0.83 -0.70 0.50 -0.34 0.00 0.00 178.44 178.56 2jua h LYS 17 N 0.20 0.35 0.00 1.25 3.64 0.72 -1.97 116.57 120.75 2jua h LYS 17 Ca -0.01 -0.47 0.00 0.00 -1.27 0.00 0.00 60.65 58.91 2jua h LYS 17 Cb 1.11 0.16 0.00 0.00 -0.41 0.00 0.00 32.23 33.09 2jua h LYS 17 CO 0.10 1.17 0.00 0.72 -2.27 0.00 0.00 179.45 179.16 2jua n HIS 18 N -4.18 0.00 -0.11 1.91 8.25 0.11 -3.01 115.22 118.20 2jua n HIS 18 Ca -0.12 0.00 -0.16 0.00 -0.26 0.00 0.00 57.72 57.17 2jua n HIS 18 Cb 0.74 -0.01 -0.09 0.00 1.12 0.00 0.00 29.99 31.75 2jua n HIS 18 CO 0.00 0.00 0.00 0.28 0.64 0.00 0.00 176.34 177.26 2jua n VAL 19 N -1.01 1.22 0.34 1.59 0.31 -0.55 -3.96 118.33 116.27 2jua n VAL 19 Ca 0.16 -0.44 0.21 0.00 -0.01 0.00 0.00 64.34 64.26 2jua n VAL 19 Cb 0.07 -1.35 1.14 0.00 -0.91 0.00 0.00 33.84 32.80 2jua n VAL 19 CO 0.00 0.00 0.00 0.78 -1.32 0.00 0.00 176.83 176.29 2jua h ASN 20 N -0.15 0.00 0.64 4.52 -0.26 -1.26 0.17 115.58 119.23 2jua h ASN 20 Ca -0.49 0.00 0.00 0.00 -0.56 0.00 0.00 56.30 55.25 2jua h ASN 20 Cb 1.69 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 38.95 2jua h ASN 20 CO -0.12 0.00 -1.25 1.67 -1.06 0.00 0.00 177.43 176.67 2jua n GLN 21 N -3.04 0.55 -1.38 0.81 7.27 -1.23 -4.17 117.38 116.18 2jua n GLN 21 Ca -0.03 0.02 -0.11 0.00 0.07 0.00 0.00 57.00 56.95 2jua n GLN 21 Cb 0.13 -1.70 0.11 0.00 2.41 0.00 0.00 30.24 31.19 2jua n GLN 21 CO 0.00 0.00 0.00 0.72 0.07 0.00 0.00 177.06 177.85 2jua n HIS 22 N -2.42 1.56 -2.96 3.69 8.25 0.45 -5.03 115.22 118.76 2jua n HIS 22 Ca -0.01 -1.91 -0.40 0.00 -0.26 0.00 0.00 57.72 55.15 2jua n HIS 22 Cb 0.53 -0.32 -0.06 0.00 1.12 0.00 0.00 29.99 31.26 2jua n HIS 22 CO 0.00 0.00 0.00 -0.46 0.64 0.00 0.00 176.34 176.52 2jua s TRP 23 N -3.44 3.89 -0.07 4.41 -0.11 -0.42 -4.42 118.94 118.77 2jua s TRP 23 Ca 0.46 1.64 -0.19 0.00 1.22 0.00 0.00 56.10 59.23 2jua s TRP 23 Cb 0.39 -2.80 0.04 0.00 -1.50 0.00 0.00 33.47 29.60 2jua s TRP 23 CO -0.01 0.47 0.44 -1.14 -4.62 0.00 0.00 176.95 172.09 2jua s GLN 24 N -0.95 0.71 0.00 5.86 0.74 -1.26 -4.91 119.66 119.85 2jua s GLN 24 Ca 0.37 0.18 0.00 0.00 0.05 0.00 0.00 55.36 55.96 2jua s GLN 24 Cb -0.23 0.33 0.00 0.00 1.10 0.00 0.00 33.01 34.21 2jua s GLN 24 CO 0.26 -0.18 0.00 0.41 -0.55 0.00 0.00 175.29 175.24 2jua n GLY 25 N 1.71 1.07 0.00 2.59 0.00 -1.26 -4.59 105.19 104.70 2jua n GLY 25 Ca -0.18 -0.27 0.00 0.00 0.00 0.00 0.00 46.02 45.57 2jua n GLY 25 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2jua n GLY 26 N -1.87 -0.83 0.00 -0.02 0.00 -1.26 -4.90 105.19 96.31 2jua n GLY 26 Ca 0.00 0.26 0.00 0.00 0.00 0.00 0.00 46.02 46.28 2jua n GLY 26 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 2jua n GLN 27 N 0.00 0.00 0.07 1.61 7.27 -1.26 -0.07 117.38 125.00 2jua n GLN 27 Ca 0.00 0.12 0.06 0.00 0.07 0.00 0.00 57.00 57.25 2jua n GLN 27 Cb 0.00 -1.51 -0.04 0.00 2.41 0.00 0.00 30.24 31.10 2jua n GLN 27 CO 0.00 0.00 0.00 1.57 0.07 0.00 0.00 177.06 178.70 2jua h LYS 28 N 0.00 0.00 0.06 3.69 2.10 -2.01 -3.36 116.57 117.05 2jua h LYS 28 Ca 0.00 0.00 -0.24 0.00 -2.00 0.00 0.00 60.65 58.41 2jua h LYS 28 Cb 0.02 0.00 0.02 0.00 -0.90 0.00 0.00 32.23 31.38 2jua h LYS 28 CO 0.00 0.15 -0.96 -0.91 -2.00 0.00 0.00 179.45 175.73 2jua h ASN 29 N 0.00 0.75 -1.67 7.07 4.21 -0.87 -3.19 115.58 121.88 2jua h ASN 29 Ca -0.08 -0.80 0.49 0.00 1.21 0.00 0.00 56.30 57.12 2jua h ASN 29 Cb 1.28 -0.23 -0.07 0.00 -1.12 0.00 0.00 38.32 38.18 2jua h ASN 29 CO 0.02 1.46 1.20 0.80 -1.29 0.00 0.00 177.43 179.62 2jua n MET 30 N -3.97 -0.00 -0.03 0.81 0.00 -1.24 0.22 117.12 112.92 2jua n MET 30 Ca -0.12 0.93 -0.02 0.00 -0.00 0.00 0.00 57.70 58.49 2jua n MET 30 Cb 0.85 -2.14 -0.01 0.00 0.00 0.00 0.00 33.22 31.93 2jua n MET 30 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 175.97 176.06 2jua n ASN 31 N -3.67 0.71 -0.43 6.12 5.03 -1.21 -2.88 115.26 118.92 2jua n ASN 31 Ca 0.38 0.39 0.35 0.00 0.87 0.00 0.00 54.58 56.58 2jua n ASN 31 Cb 1.71 -0.64 0.64 0.00 -1.02 0.00 0.00 39.78 40.46 2jua n ASN 31 CO 0.00 0.00 0.00 0.11 -1.83 0.00 0.00 177.26 175.54 2jua h LYS 32 N -0.39 0.11 -0.07 3.52 1.57 -1.18 1.17 116.57 121.30 2jua h LYS 32 Ca 0.00 -0.01 -0.23 0.00 -1.87 0.00 0.00 60.65 58.54 2jua h LYS 32 Cb 0.20 -0.03 0.01 0.00 0.08 0.00 0.00 32.23 32.50 2jua h LYS 32 CO 0.00 0.08 -0.88 -0.39 -0.57 0.00 0.00 179.45 177.68 2jua h VAL 33 N 0.12 1.31 -0.73 0.50 -1.51 -0.40 -3.03 116.25 112.51 2jua h VAL 33 Ca 0.79 -2.16 0.21 0.00 -1.23 0.00 0.00 66.70 64.32 2jua h VAL 33 Cb 2.46 2.19 -0.03 0.00 -2.13 0.00 0.00 31.29 33.78 2jua h VAL 33 CO -0.40 0.67 0.53 -0.78 -1.23 0.00 0.00 177.57 176.36 2jua h ASP 34 N 0.41 0.00 1.13 4.19 3.58 0.15 0.47 116.42 126.35 2jua h ASP 34 Ca -0.08 0.00 -0.17 0.00 0.42 0.00 0.00 57.03 57.20 2jua h ASP 34 Cb 1.51 0.00 -0.03 0.00 1.72 0.00 0.00 39.33 42.54 2jua h ASP 34 CO 0.17 0.00 -0.90 -0.74 -2.88 0.00 0.00 179.24 174.89 2jua h HIS 35 N 0.00 0.00 -0.22 0.28 2.76 -1.37 -2.06 115.15 114.55 2jua h HIS 35 Ca 0.35 0.00 -0.03 0.00 -2.20 0.00 0.00 60.37 58.48 2jua h HIS 35 Cb 1.41 0.00 -0.01 0.00 1.55 0.00 0.00 27.41 30.36 2jua h HIS 35 CO 0.00 0.76 0.00 0.45 -1.30 0.00 0.00 177.93 177.84 2jua h HIS 36 N 0.00 0.41 0.05 5.26 3.86 0.00 -2.90 115.15 121.83 2jua h HIS 36 Ca -0.05 -0.07 -0.00 0.00 -1.16 0.00 0.00 60.37 59.09 2jua h HIS 36 Cb 1.62 -0.11 0.00 0.00 1.06 0.00 0.00 27.41 29.98 2jua h HIS 36 CO 0.00 0.56 -0.02 -0.07 0.86 0.00 0.00 177.93 179.26 2jua h LEU 37 N 0.15 -0.05 -0.82 2.43 3.38 -1.51 -3.08 115.31 115.80 2jua h LEU 37 Ca 0.06 -0.55 0.26 0.00 0.09 0.00 0.00 57.88 57.75 2jua h LEU 37 Cb 0.39 0.01 -0.15 0.00 0.09 0.00 0.00 40.66 41.00 2jua h LEU 37 CO 0.01 0.68 0.15 0.00 0.09 0.00 0.00 178.44 179.37 2jua n GLN 38 N -4.75 -0.06 0.06 1.13 6.02 -0.77 0.45 117.38 119.45 2jua n GLN 38 Ca -0.07 1.21 -0.03 0.00 -0.01 0.00 0.00 57.00 58.09 2jua n GLN 38 Cb 0.29 -1.99 0.20 0.00 1.02 0.00 0.00 30.24 29.76 2jua n GLN 38 CO 0.00 0.00 0.00 -0.97 -1.01 0.00 0.00 177.06 175.08 2jua h ASN 39 N 0.00 0.38 0.12 1.08 -0.73 -1.57 -2.97 115.58 111.88 2jua h ASN 39 Ca 0.56 -0.15 -0.01 0.00 1.87 0.00 0.00 56.30 58.57 2jua h ASN 39 Cb 1.28 -0.10 0.00 0.00 0.27 0.00 0.00 38.32 39.77 2jua h ASN 39 CO -0.73 0.72 -0.06 0.58 -0.37 0.00 0.00 177.43 177.57 2jua h VAL 40 N 0.31 0.00 -1.26 2.57 2.07 0.95 -3.13 116.25 117.76 2jua h VAL 40 Ca 0.03 -0.58 0.41 0.00 0.82 0.00 0.00 66.70 67.38 2jua h VAL 40 Cb 0.79 0.00 -0.09 0.00 -1.52 0.00 0.00 31.29 30.47 2jua h VAL 40 CO 0.06 0.00 0.85 -0.38 0.02 0.00 0.00 177.57 178.13 2jua n ILE 41 N -4.05 -0.13 -0.02 4.57 5.41 0.16 0.43 119.36 125.74 2jua n ILE 41 Ca -0.02 1.34 -0.09 0.00 1.00 0.00 0.00 62.75 64.98 2jua n ILE 41 Cb 0.06 -2.20 0.07 0.00 -0.71 0.00 0.00 39.64 36.87 2jua n ILE 41 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 176.55 176.47 2jua h GLU 42 N 0.00 0.61 0.45 0.38 4.57 -1.53 -2.76 114.58 116.30 2jua h GLU 42 Ca 0.71 -0.33 -0.02 0.00 -1.18 0.00 0.00 59.36 58.54 2jua h GLU 42 Cb 2.51 0.02 0.00 0.00 -0.16 0.00 0.00 28.75 31.13 2jua h GLU 42 CO -0.24 0.93 -0.22 0.22 -1.18 0.00 0.00 179.01 178.53 2jua h ASP 43 N 0.49 -0.51 -0.27 1.04 1.82 0.89 -1.40 116.42 118.47 2jua h ASP 43 Ca 0.03 -0.00 0.07 0.00 -0.39 0.00 0.00 57.03 56.74 2jua h ASP 43 Cb 0.97 0.13 -0.08 0.00 0.68 0.00 0.00 39.33 41.04 2jua h ASP 43 CO 0.09 -0.34 -0.27 0.40 -1.61 0.00 0.00 179.24 177.51 2jua h ILE 44 N -0.64 0.34 -0.82 2.25 2.04 -1.49 0.74 117.51 119.92 2jua h ILE 44 Ca -0.06 0.00 0.23 0.00 1.00 0.00 0.00 64.86 66.03 2jua h ILE 44 Cb 0.48 0.34 -0.04 0.00 -0.74 0.00 0.00 36.82 36.87 2jua h ILE 44 CO 0.10 0.00 0.58 -0.74 0.00 0.00 0.00 178.15 178.10 2jua h HIS 45 N -0.26 0.09 -0.08 1.37 2.76 -1.30 1.62 115.15 119.35 2jua h HIS 45 Ca 0.14 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.32 2jua h HIS 45 Cb 0.49 -0.03 0.00 0.00 1.55 0.00 0.00 27.41 29.42 2jua h HIS 45 CO -0.43 0.02 0.00 -0.25 -1.30 0.00 0.00 177.93 175.97 2jua n ASP 46 N -4.33 1.06 0.05 3.26 8.00 0.24 -3.61 116.55 121.22 2jua n ASP 46 Ca 0.17 -1.53 -0.01 0.00 0.71 0.00 0.00 54.79 54.12 2jua n ASP 46 Cb 0.85 -0.05 -0.07 0.00 -0.02 0.00 0.00 41.12 41.82 2jua n ASP 46 CO 0.00 0.00 0.00 0.15 -0.39 0.00 0.00 177.20 176.96 2jua h PHE 47 N 1.47 0.00 -0.09 1.24 3.04 0.39 -3.33 116.94 119.66 2jua h PHE 47 Ca 0.00 0.00 -0.20 0.00 3.98 0.00 0.00 57.97 61.75 2jua h PHE 47 Cb 0.32 0.00 -0.00 0.00 2.56 0.00 0.00 35.95 38.83 2jua h PHE 47 CO 0.05 0.65 -0.77 0.00 -2.02 0.00 0.00 178.31 176.22 2jua h MET 48 N 0.00 0.50 -0.07 1.11 -0.00 -1.61 0.10 114.93 114.96 2jua h MET 48 Ca -0.14 -0.42 0.01 0.00 -0.00 0.00 0.00 59.70 59.15 2jua h MET 48 Cb 1.62 0.09 -0.02 0.00 -0.00 0.00 0.00 31.60 33.29 2jua h MET 48 CO 0.06 1.06 -0.16 1.96 -0.00 0.00 0.00 176.91 179.82 2jua h GLN 49 N 0.33 -0.15 -0.17 -0.10 4.20 -1.73 -0.44 115.11 117.05 2jua h GLN 49 Ca -0.04 0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.68 2jua h GLN 49 Cb 1.36 0.03 0.00 0.00 0.30 0.00 0.00 27.48 29.18 2jua h GLN 49 CO 0.14 -0.10 0.00 0.41 -0.67 0.00 0.00 178.83 178.61 2jua n GLY 50 N -1.12 0.04 3.24 3.46 0.00 -1.25 -4.85 105.19 104.70 2jua n GLY 50 Ca -0.02 -0.32 -0.19 0.00 0.00 0.00 0.00 46.02 45.49 2jua n GLY 50 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2jua n GLY 51 N 1.00 -0.39 0.00 -0.02 0.00 0.35 -4.49 105.19 101.63 2jua n GLY 51 Ca 0.13 0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.18 2jua n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2jua n GLY 52 N -0.72 -1.81 2.12 -0.02 0.00 -1.14 -4.87 105.19 98.75 2jua n GLY 52 Ca 0.05 0.74 -0.25 0.00 0.00 0.00 0.00 46.02 46.56 2jua n GLY 52 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2jua n SER 53 N 0.00 6.00 0.17 1.61 7.64 -1.26 -4.62 113.62 123.16 2jua n SER 53 Ca 0.00 -3.46 0.02 0.00 1.01 0.00 0.00 58.87 56.43 2jua n SER 53 Cb 0.00 -0.93 0.08 0.00 -1.01 0.00 0.00 64.21 62.36 2jua n SER 53 CO 0.00 0.00 0.00 1.23 -3.01 0.00 0.00 175.04 173.26 2jua h GLY 54 N 1.96 0.00 0.80 0.23 0.00 -1.95 3.21 103.07 107.31 2jua h GLY 54 Ca 0.51 0.00 -0.26 0.00 0.00 0.00 0.00 47.33 47.58 2jua h GLY 54 CO 1.17 0.00 -1.74 0.61 0.00 0.00 0.00 176.54 176.57 2jua n GLY 55 N -1.26 -1.05 0.07 4.60 0.00 -1.26 -3.41 105.19 102.88 2jua n GLY 55 Ca -0.00 -0.12 0.11 0.00 0.00 0.00 0.00 46.02 46.01 2jua n GLY 55 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2jua n LYS 56 N -2.93 0.57 -0.04 1.61 4.76 1.04 -4.23 118.16 118.93 2jua n LYS 56 Ca -0.17 0.02 -0.02 0.00 -2.87 0.00 0.00 58.31 55.27 2jua n LYS 56 Cb 1.00 -1.71 -0.02 0.00 -1.84 0.00 0.00 35.03 32.46 2jua n LYS 56 CO 0.00 0.00 0.00 1.25 -1.37 0.00 0.00 177.40 177.28 2jua h LEU 57 N 0.00 -0.01 0.00 -0.35 6.46 -0.88 -3.16 115.31 117.37 2jua h LEU 57 Ca 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 57.88 57.65 2jua h LEU 57 Cb 0.96 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 40.89 2jua h LEU 57 CO 0.00 0.54 0.31 0.00 -0.62 0.00 0.00 178.44 178.67 2jua n GLN 58 N -4.77 0.00 -0.06 1.25 3.00 -1.22 -0.33 117.38 115.25 2jua n GLN 58 Ca -0.01 0.13 -0.04 0.00 -0.01 0.00 0.00 57.00 57.07 2jua n GLN 58 Cb 0.06 -1.81 -0.03 0.00 0.00 0.00 0.00 30.24 28.46 2jua n GLN 58 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.06 177.99 2jua h GLU 59 N 0.00 0.00 0.00 -1.09 4.39 -1.72 -3.31 114.58 112.85 2jua h GLU 59 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 2jua h GLU 59 Cb 0.62 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.27 2jua h GLU 59 CO 0.00 0.23 0.00 0.00 -1.16 0.00 0.00 179.01 178.08 2jua h MET 60 N -1.00 0.00 -0.74 2.33 -0.00 -0.75 -3.15 114.93 111.61 2jua h MET 60 Ca -0.01 0.00 0.14 0.00 -0.00 0.00 0.00 59.70 59.83 2jua h MET 60 Cb 0.30 0.00 -0.14 0.00 -0.00 0.00 0.00 31.60 31.76 2jua h MET 60 CO -0.01 0.00 -0.24 1.98 -0.00 0.00 0.00 176.91 178.64 2jua h MET 61 N 0.00 -0.04 -0.00 -0.10 -1.53 -1.29 1.74 114.93 113.71 2jua h MET 61 Ca 0.00 0.00 0.01 0.00 -3.44 0.00 0.00 59.70 56.27 2jua h MET 61 Cb 0.37 0.01 -0.01 0.00 -0.55 0.00 0.00 31.60 31.42 2jua h MET 61 CO 0.00 -0.03 -0.04 0.87 0.14 0.00 0.00 176.91 177.86 2jua h LYS 62 N -0.04 -0.06 -0.44 0.39 1.57 -1.74 0.22 116.57 116.47 2jua h LYS 62 Ca 0.33 0.00 0.03 0.00 -1.87 0.00 0.00 60.65 59.15 2jua h LYS 62 Cb 0.56 0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.86 2jua h LYS 62 CO -0.77 -0.04 0.29 1.49 -0.57 0.00 0.00 179.45 179.84 2jua h GLU 63 N -0.07 0.45 0.33 3.15 4.57 -0.56 0.84 114.58 123.29 2jua h GLU 63 Ca 0.02 -0.03 -0.02 0.00 -1.18 0.00 0.00 59.36 58.15 2jua h GLU 63 Cb 0.09 -0.10 0.00 0.00 -0.16 0.00 0.00 28.75 28.58 2jua h GLU 63 CO -0.04 0.29 -0.16 0.35 -1.18 0.00 0.00 179.01 178.27 2jua h PHE 64 N 0.46 -0.41 0.00 0.92 3.04 0.39 -2.41 116.94 118.93 2jua h PHE 64 Ca 0.18 -0.01 0.00 0.00 3.98 0.00 0.00 57.97 62.12 2jua h PHE 64 Cb 0.14 0.14 0.00 0.00 2.56 0.00 0.00 35.95 38.79 2jua h PHE 64 CO -0.00 -0.09 0.00 0.94 -2.02 0.00 0.00 178.31 177.14 2jua n GLN 65 N -5.16 0.02 0.10 1.11 -0.06 0.61 -1.48 117.38 112.52 2jua n GLN 65 Ca -0.10 0.38 -0.03 0.00 -2.00 0.00 0.00 57.00 55.26 2jua n GLN 65 Cb 0.26 -1.54 -0.02 0.00 -4.06 0.00 0.00 30.24 24.89 2jua n GLN 65 CO 0.00 0.00 0.00 1.96 -0.20 0.00 0.00 177.06 178.82 2jua h GLN 66 N 0.00 0.00 0.01 3.69 1.08 -0.34 -3.07 115.11 116.49 2jua h GLN 66 Ca 0.00 0.00 -0.16 0.00 -1.45 0.00 0.00 58.65 57.04 2jua h GLN 66 Cb 0.14 0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 27.55 2jua h GLN 66 CO 0.00 0.76 -0.87 0.28 -0.95 0.00 0.00 178.83 178.05 2jua h VAL 67 N 0.00 1.22 -0.72 -0.54 2.07 -1.13 -3.02 116.25 114.13 2jua h VAL 67 Ca -0.01 -2.26 0.15 0.00 0.82 0.00 0.00 66.70 65.41 2jua h VAL 67 Cb 1.53 2.66 -0.13 0.00 -1.52 0.00 0.00 31.29 33.83 2jua h VAL 67 CO 0.10 0.45 -0.10 0.25 0.02 0.00 0.00 177.57 178.30 2jua h LEU 68 N -0.92 -0.52 -0.05 2.57 7.12 -1.57 1.04 115.31 122.98 2jua h LEU 68 Ca -0.23 0.20 0.00 0.00 0.13 0.00 0.00 57.88 57.98 2jua h LEU 68 Cb 1.26 0.39 0.00 0.00 -0.53 0.00 0.00 40.66 41.78 2jua h LEU 68 CO -0.11 -0.21 0.00 -0.67 -0.13 0.00 0.00 178.44 177.32 2jua n ASP 69 N -5.41 0.30 -0.01 1.25 2.03 -1.16 -2.75 116.55 110.80 2jua n ASP 69 Ca 0.11 0.54 -0.00 0.00 0.52 0.00 0.00 54.79 55.95 2jua n ASP 69 Cb 0.41 -0.61 -0.00 0.00 -0.72 0.00 0.00 41.12 40.19 2jua n ASP 69 CO 0.00 0.00 0.00 -0.08 -1.92 0.00 0.00 177.20 175.20 2jua h GLU 70 N 0.00 0.00 -0.99 -0.67 4.81 0.12 -3.31 114.58 114.54 2jua h GLU 70 Ca 0.00 0.00 0.17 0.00 -0.13 0.00 0.00 59.36 59.40 2jua h GLU 70 Cb 0.53 0.00 -0.09 0.00 0.63 0.00 0.00 28.75 29.82 2jua h GLU 70 CO 0.00 0.00 0.62 0.82 -0.73 0.00 0.00 179.01 179.72 2jua h ILE 71 N -0.16 0.77 -1.03 2.32 2.04 -1.20 0.30 117.51 120.54 2jua h ILE 71 Ca 0.00 -0.27 0.26 0.00 1.00 0.00 0.00 64.86 65.85 2jua h ILE 71 Cb 0.04 -0.08 -0.09 0.00 -0.74 0.00 0.00 36.82 35.94 2jua h ILE 71 CO 0.00 0.14 0.66 0.50 0.00 0.00 0.00 178.15 179.46 2jua h LYS 72 N 0.78 0.40 0.00 2.37 3.64 -1.68 1.23 116.57 123.31 2jua h LYS 72 Ca 0.54 -0.02 -0.10 0.00 -1.27 0.00 0.00 60.65 59.79 2jua h LYS 72 Cb 0.81 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 32.53 2jua h LYS 72 CO -0.32 0.26 -0.49 0.37 -2.27 0.00 0.00 179.45 177.00 2jua h GLN 73 N 0.41 0.00 0.00 1.90 5.75 -0.49 -2.67 115.11 120.01 2jua h GLN 73 Ca 0.59 0.00 -0.00 0.00 -0.15 0.00 0.00 58.65 59.09 2jua h GLN 73 Cb 1.47 0.00 -0.00 0.00 1.07 0.00 0.00 27.48 30.02 2jua h GLN 73 CO -0.30 0.49 -0.02 1.96 -2.65 0.00 0.00 178.83 178.32 2jua h GLN 74 N 0.00 0.00 0.00 1.69 1.08 0.17 -2.75 115.11 115.30 2jua h GLN 74 Ca -0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 2jua h GLN 74 Cb 0.99 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.42 2jua h GLN 74 CO 0.06 0.02 0.04 1.28 -0.95 0.00 0.00 178.83 179.28 2jua n LEU 75 N -3.12 0.00 -4.54 1.46 7.99 -0.93 -4.06 117.00 113.79 2jua n LEU 75 Ca 0.00 0.20 -0.43 0.00 -0.01 0.00 0.00 56.01 55.78 2jua n LEU 75 Cb 0.30 -0.20 -0.01 0.00 -0.11 0.00 0.00 43.42 43.39 2jua n LEU 75 CO 0.27 -0.20 1.62 -1.58 -1.51 0.00 0.00 177.39 175.99 2jua s GLN 76 N -2.32 3.83 0.00 3.23 2.00 -1.04 -4.56 119.66 120.80 2jua s GLN 76 Ca 0.00 -1.78 0.00 0.00 -2.00 0.00 0.00 55.36 51.58 2jua s GLN 76 Cb 0.00 -5.34 0.00 0.00 0.80 0.00 0.00 33.01 28.47 2jua s GLN 76 CO 0.00 -2.12 0.00 0.41 -0.50 0.00 0.00 175.29 173.08 2jua n GLY 77 N 5.70 0.22 0.99 2.59 0.00 -1.26 -4.64 105.19 108.80 2jua n GLY 77 Ca 0.39 -1.61 0.00 0.00 0.00 0.00 0.00 46.02 44.81 2jua n GLY 77 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2jua n GLY 78 N 0.00 0.79 0.99 -0.02 0.00 -1.26 -3.81 105.19 101.88 2jua n GLY 78 Ca 0.00 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.03 2jua n GLY 78 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2jua n ASP 79 N 0.79 2.56 0.00 1.61 8.00 -1.26 -4.30 116.55 123.95 2jua n ASP 79 Ca 0.00 -2.31 0.00 0.00 0.71 0.00 0.00 54.79 53.19 2jua n ASP 79 Cb 0.20 -0.56 0.00 0.00 -0.02 0.00 0.00 41.12 40.73 2jua n ASP 79 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 2jua n ASN 80 N 0.16 0.00 0.04 -2.24 3.02 -1.25 0.59 115.26 115.58 2jua n ASN 80 Ca 0.10 0.24 -0.21 0.00 -0.03 0.00 0.00 54.58 54.68 2jua n ASN 80 Cb 0.59 -0.24 -0.14 0.00 -0.61 0.00 0.00 39.78 39.37 2jua n ASN 80 CO 0.00 0.00 0.00 0.28 -2.62 0.00 0.00 177.26 174.92 2jua h SER 81 N 0.00 0.45 -1.00 6.41 0.02 -1.88 -3.27 113.55 114.30 2jua h SER 81 Ca 0.00 -0.92 0.04 0.00 -0.84 0.00 0.00 61.79 60.07 2jua h SER 81 Cb 0.35 -0.15 -0.06 0.00 0.14 0.00 0.00 62.40 62.68 2jua h SER 81 CO 0.00 1.46 0.65 -0.07 -1.14 0.00 0.00 176.83 177.73 2jua h LEU 82 N -0.35 1.08 -1.67 5.07 4.07 -0.07 0.19 115.31 123.64 2jua h LEU 82 Ca -0.19 -0.01 0.33 0.00 0.08 0.00 0.00 57.88 58.09 2jua h LEU 82 Cb 1.69 -0.24 -0.04 0.00 1.08 0.00 0.00 40.66 43.14 2jua h LEU 82 CO 0.13 0.73 1.01 -0.74 -1.08 0.00 0.00 178.44 178.49 2jua h HIS 83 N 1.25 0.00 0.03 1.13 2.76 -1.55 3.86 115.15 122.63 2jua h HIS 83 Ca 0.40 0.00 -0.32 0.00 -2.20 0.00 0.00 60.37 58.25 2jua h HIS 83 Cb 0.03 0.00 -0.04 0.00 1.55 0.00 0.00 27.41 28.94 2jua h HIS 83 CO -0.00 0.00 -1.86 0.09 -1.30 0.00 0.00 177.93 174.86 2jua n ASN 84 N -3.70 1.16 -0.09 3.26 4.13 0.62 -3.76 115.26 116.88 2jua n ASN 84 Ca 0.24 0.31 -0.23 0.00 1.68 0.00 0.00 54.58 56.59 2jua n ASN 84 Cb 1.36 -0.20 -0.12 0.00 -1.54 0.00 0.00 39.78 39.29 2jua n ASN 84 CO 0.00 0.00 0.00 0.52 0.28 0.00 0.00 177.26 178.06 2jua n VAL 85 N -3.14 1.57 0.06 2.41 0.31 0.50 -3.94 118.33 116.09 2jua n VAL 85 Ca -0.23 -0.15 0.21 0.00 -0.01 0.00 0.00 64.34 64.16 2jua n VAL 85 Cb 1.06 -1.98 0.71 0.00 -0.91 0.00 0.00 33.84 32.72 2jua n VAL 85 CO 0.00 0.00 0.00 -0.74 -1.32 0.00 0.00 176.83 174.77 2jua h HIS 86 N -0.84 0.00 0.00 3.52 -0.00 0.64 1.18 115.15 119.64 2jua h HIS 86 Ca -0.40 0.00 -0.04 0.00 -0.00 0.00 0.00 60.37 59.93 2jua h HIS 86 Cb 1.44 0.00 -0.01 0.00 -0.00 0.00 0.00 27.41 28.84 2jua h HIS 86 CO 0.08 0.00 -0.19 1.49 -0.00 0.00 0.00 177.93 179.30 2jua h GLU 87 N 0.00 0.00 0.30 5.26 4.22 -1.65 -3.29 114.58 119.41 2jua h GLU 87 Ca 0.23 0.00 -0.01 0.00 0.08 0.00 0.00 59.36 59.65 2jua h GLU 87 Cb 1.29 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.54 2jua h GLU 87 CO -0.00 0.19 -0.14 -0.91 -2.18 0.00 0.00 179.01 175.97 2jua h ASN 88 N 0.00 -0.34 -0.74 1.04 4.21 0.13 -3.20 115.58 116.68 2jua h ASN 88 Ca -0.00 0.01 0.15 0.00 1.21 0.00 0.00 56.30 57.67 2jua h ASN 88 Cb 0.74 0.09 -0.14 0.00 -1.12 0.00 0.00 38.32 37.89 2jua h ASN 88 CO 0.03 -0.15 -0.19 -0.38 -1.29 0.00 0.00 177.43 175.44 2jua n ILE 89 N -3.58 -0.32 -0.19 2.81 5.41 -1.23 0.12 119.36 122.39 2jua n ILE 89 Ca -0.05 1.70 -0.07 0.00 1.00 0.00 0.00 62.75 65.33 2jua n ILE 89 Cb 0.16 -2.35 -0.06 0.00 -0.71 0.00 0.00 39.64 36.68 2jua n ILE 89 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 176.55 177.05 2jua h LYS 90 N 0.00 -0.09 0.00 0.38 1.63 -1.63 1.89 116.57 118.75 2jua h LYS 90 Ca 0.35 0.01 -0.17 0.00 -0.85 0.00 0.00 60.65 59.98 2jua h LYS 90 Cb 0.53 0.02 0.01 0.00 -0.60 0.00 0.00 32.23 32.20 2jua h LYS 90 CO -0.76 -0.06 -0.67 0.93 -3.45 0.00 0.00 179.45 175.44 2jua h GLU 91 N -0.09 0.45 0.24 1.90 4.39 -0.55 -2.84 114.58 118.09 2jua h GLU 91 Ca 0.08 -0.49 0.01 0.00 0.34 0.00 0.00 59.36 59.30 2jua h GLU 91 Cb 0.29 0.14 -0.04 0.00 -0.10 0.00 0.00 28.75 29.04 2jua h GLU 91 CO -0.48 1.14 -0.44 0.82 -1.16 0.00 0.00 179.01 178.89 2jua h ILE 92 N -0.04 0.13 -0.15 3.13 1.08 0.16 0.54 117.51 122.37 2jua h ILE 92 Ca -0.08 0.00 0.04 0.00 -0.39 0.00 0.00 64.86 64.43 2jua h ILE 92 Cb 1.37 0.13 -0.05 0.00 -3.07 0.00 0.00 36.82 35.21 2jua h ILE 92 CO 0.13 0.00 -0.14 0.15 -0.69 0.00 0.00 178.15 177.60 2jua h PHE 93 N -0.75 -0.36 0.00 1.37 3.57 0.28 0.26 116.94 121.31 2jua h PHE 93 Ca -0.01 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.52 2jua h PHE 93 Cb 0.73 0.18 0.00 0.00 2.79 0.00 0.00 35.95 39.65 2jua h PHE 93 CO -0.32 -0.21 0.00 0.72 -2.23 0.00 0.00 178.31 176.27 2jua n HIS 94 N -5.29 0.00 0.09 0.41 8.25 -1.04 -2.39 115.22 115.25 2jua n HIS 94 Ca -0.03 0.00 -0.13 0.00 -0.26 0.00 0.00 57.72 57.30 2jua n HIS 94 Cb 0.21 -0.32 -0.08 0.00 1.12 0.00 0.00 29.99 30.92 2jua n HIS 94 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 2jua h HIS 95 N 0.00 0.45 0.62 4.41 2.76 0.37 -3.17 115.15 120.59 2jua h HIS 95 Ca 0.00 -0.29 -0.03 0.00 -2.20 0.00 0.00 60.37 57.85 2jua h HIS 95 Cb 0.17 -0.03 0.01 0.00 1.55 0.00 0.00 27.41 29.10 2jua h HIS 95 CO 0.00 1.16 -0.30 1.25 -1.30 0.00 0.00 177.93 178.74 2jua h LEU 96 N 0.12 -0.71 -0.10 0.26 6.46 -1.25 -2.02 115.31 118.07 2jua h LEU 96 Ca -0.09 0.02 0.00 0.00 -0.12 0.00 0.00 57.88 57.69 2jua h LEU 96 Cb 1.75 0.18 0.00 0.00 -0.73 0.00 0.00 40.66 41.86 2jua h LEU 96 CO 0.17 -0.32 0.28 -0.62 -0.62 0.00 0.00 178.44 177.32 2jua n GLU 97 N -5.24 0.01 0.01 1.25 1.02 -1.24 0.16 120.64 116.61 2jua n GLU 97 Ca -0.10 0.29 -0.14 0.00 -0.02 0.00 0.00 57.16 57.19 2jua n GLU 97 Cb 0.33 -1.81 -0.14 0.00 -0.02 0.00 0.00 31.44 29.80 2jua n GLU 97 CO 0.00 0.00 0.00 0.93 1.18 0.00 0.00 177.13 179.24 2jua h GLU 98 N 0.00 0.13 0.00 3.49 5.08 -1.35 -1.47 114.58 120.46 2jua h GLU 98 Ca 0.00 -0.21 0.00 0.00 -1.00 0.00 0.00 59.36 58.15 2jua h GLU 98 Cb 0.55 0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.88 2jua h GLU 98 CO 0.00 0.85 0.00 1.28 -1.00 0.00 0.00 179.01 180.14 2jua n LEU 99 N -3.27 0.00 -0.02 1.33 4.77 0.43 -2.84 117.00 117.40 2jua n LEU 99 Ca -0.19 0.32 -0.01 0.00 -0.03 0.00 0.00 56.01 56.10 2jua n LEU 99 Cb 1.04 -0.32 -0.05 0.00 -2.33 0.00 0.00 43.42 41.77 2jua n LEU 99 CO 0.46 -0.11 -0.65 1.33 -1.33 0.00 0.00 177.39 177.09 2jua n VAL 100 N -1.32 0.25 0.30 4.08 0.24 -1.10 -4.53 118.33 116.26 2jua n VAL 100 Ca 0.09 -0.21 0.00 0.00 -2.04 0.00 0.00 64.34 62.18 2jua n VAL 100 Cb 0.17 -0.43 0.00 0.00 -1.47 0.00 0.00 33.84 32.10 2jua n VAL 100 CO 0.00 0.00 0.00 1.41 -2.14 0.00 0.00 176.83 176.10 2jua n HIS 101 N -2.04 0.00 0.72 6.34 8.25 -0.55 -5.03 115.22 122.91 2jua n HIS 101 Ca -0.06 0.00 0.06 0.00 -0.26 0.00 0.00 57.72 57.45 2jua n HIS 101 Cb 0.50 -0.02 0.34 0.00 1.12 0.00 0.00 29.99 31.93 2jua n HIS 101 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52