#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 -0.96 0.00 3.17 -1.99 -1.97 -3.45 116.97 111.76 2jua h TYR 2 Ca 0.00 0.05 0.00 0.00 2.00 0.00 0.00 58.73 60.78 2jua h TYR 2 Cb 0.00 0.46 0.00 0.00 2.00 0.00 0.00 36.73 39.19 2jua h TYR 2 CO 0.00 -0.26 0.00 0.41 -0.00 0.00 0.00 178.16 178.31 2jua n GLY 3 N -1.19 0.58 0.24 3.88 0.00 -1.26 -4.93 105.19 102.52 2jua n GLY 3 Ca -0.01 0.00 0.03 0.00 0.00 0.00 0.00 46.02 46.03 2jua n GLY 3 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2jua h LYS 4 N 3.34 0.24 -0.98 1.61 1.57 -2.02 -2.96 116.57 117.38 2jua h LYS 4 Ca 0.00 -0.05 0.11 0.00 -1.87 0.00 0.00 60.65 58.84 2jua h LYS 4 Cb 0.00 -0.03 -0.13 0.00 0.08 0.00 0.00 32.23 32.14 2jua h LYS 4 CO 0.00 0.37 -0.52 -0.07 -0.57 0.00 0.00 179.45 178.66 2jua h LEU 5 N 0.23 -1.92 -0.93 2.94 -0.00 -1.94 2.40 115.31 116.10 2jua h LEU 5 Ca 0.05 0.32 0.35 0.00 -0.00 0.00 0.00 57.88 58.60 2jua h LEU 5 Cb 0.35 0.89 -0.17 0.00 -0.00 0.00 0.00 40.66 41.73 2jua h LEU 5 CO 0.02 -0.25 0.36 -3.20 -0.00 0.00 0.00 178.44 175.37 2jua n ASN 6 N -5.33 0.20 -0.25 -0.43 4.05 -1.12 0.44 115.26 112.82 2jua n ASN 6 Ca 0.04 1.56 -0.04 0.00 0.45 0.00 0.00 54.58 56.59 2jua n ASN 6 Cb 0.31 -0.70 0.12 0.00 1.23 0.00 0.00 39.78 40.73 2jua n ASN 6 CO 0.00 0.00 0.00 -0.78 -3.05 0.00 0.00 177.26 173.43 2jua h ASP 7 N 0.00 1.01 -0.03 1.20 3.58 0.39 1.71 116.42 124.28 2jua h ASP 7 Ca 0.73 -0.14 -0.11 0.00 0.42 0.00 0.00 57.03 57.93 2jua h ASP 7 Cb 1.82 -0.26 0.01 0.00 1.72 0.00 0.00 39.33 42.62 2jua h ASP 7 CO -0.77 0.88 -0.41 -0.07 -2.88 0.00 0.00 179.24 176.00 2jua h LEU 8 N 1.08 0.42 0.52 2.28 -0.00 1.00 -2.16 115.31 118.44 2jua h LEU 8 Ca 0.25 -0.71 -0.03 0.00 -0.00 0.00 0.00 57.88 57.40 2jua h LEU 8 Cb 0.17 -0.13 0.01 0.00 -0.00 0.00 0.00 40.66 40.71 2jua h LEU 8 CO -0.03 1.07 -0.25 0.25 -0.00 0.00 0.00 178.44 179.48 2jua h LEU 9 N -0.20 -0.59 -1.64 1.67 6.46 0.19 0.42 115.31 121.62 2jua h LEU 9 Ca -0.04 0.02 0.20 0.00 -0.12 0.00 0.00 57.88 57.94 2jua h LEU 9 Cb 1.10 0.15 -0.05 0.00 -0.73 0.00 0.00 40.66 41.13 2jua h LEU 9 CO 0.08 -0.26 0.57 -0.08 -0.62 0.00 0.00 178.44 178.13 2jua h GLU 10 N -1.02 0.30 0.00 1.25 4.81 0.24 0.20 114.58 120.36 2jua h GLU 10 Ca -0.07 -0.02 -0.23 0.00 -0.13 0.00 0.00 59.36 58.92 2jua h GLU 10 Cb 0.54 -0.07 -0.03 0.00 0.63 0.00 0.00 28.75 29.81 2jua h GLU 10 CO 0.12 0.20 -1.16 -0.44 -0.73 0.00 0.00 179.01 177.00 2jua h ASP 11 N 0.31 0.00 -0.01 1.04 5.19 -1.33 -3.10 116.42 118.52 2jua h ASP 11 Ca 0.43 0.00 -0.01 0.00 -0.62 0.00 0.00 57.03 56.82 2jua h ASP 11 Cb 1.19 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.70 2jua h ASP 11 CO -0.13 0.98 -0.05 0.25 -3.12 0.00 0.00 179.24 177.17 2jua h LEU 12 N 0.00 0.06 -2.27 1.55 5.85 0.27 -2.95 115.31 117.82 2jua h LEU 12 Ca -0.08 -0.68 -0.00 0.00 0.84 0.00 0.00 57.88 57.96 2jua h LEU 12 Cb 1.81 -0.02 -0.00 0.00 0.37 0.00 0.00 40.66 42.83 2jua h LEU 12 CO 0.11 0.73 -0.02 0.06 -0.34 0.00 0.00 178.44 178.99 2jua h GLN 13 N -0.61 0.00 0.50 1.25 3.07 -0.96 -2.85 115.11 115.52 2jua h GLN 13 Ca -0.00 0.00 -0.02 0.00 0.09 0.00 0.00 58.65 58.71 2jua h GLN 13 Cb 0.73 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.30 2jua h GLN 13 CO 0.01 0.02 -0.24 0.93 0.09 0.00 0.00 178.83 179.64 2jua h GLU 14 N 0.00 -0.65 -1.24 0.06 4.39 -1.46 -1.53 114.58 114.15 2jua h GLU 14 Ca -0.00 0.04 0.36 0.00 0.34 0.00 0.00 59.36 60.10 2jua h GLU 14 Cb 0.04 0.15 -0.05 0.00 -0.10 0.00 0.00 28.75 28.79 2jua h GLU 14 CO 0.00 -0.43 1.01 -0.39 -1.16 0.00 0.00 179.01 178.04 2jua h VAL 15 N -0.94 0.22 0.00 3.13 -1.51 -1.34 3.21 116.25 119.02 2jua h VAL 15 Ca -0.07 0.00 -0.13 0.00 -1.23 0.00 0.00 66.70 65.27 2jua h VAL 15 Cb 0.52 0.26 -0.02 0.00 -2.13 0.00 0.00 31.29 29.92 2jua h VAL 15 CO 0.11 0.00 -0.60 0.25 -1.23 0.00 0.00 177.57 176.10 2jua h LEU 16 N 0.00 0.00 0.01 4.19 5.85 -1.25 -2.38 115.31 121.73 2jua h LEU 16 Ca 0.59 0.00 -0.04 0.00 0.84 0.00 0.00 57.88 59.27 2jua h LEU 16 Cb 2.61 0.00 0.00 0.00 0.37 0.00 0.00 40.66 43.65 2jua h LEU 16 CO -0.01 0.60 -0.15 0.50 -0.34 0.00 0.00 178.44 179.05 2jua h LYS 17 N 0.00 0.09 0.00 1.25 3.64 0.69 -2.75 116.57 119.49 2jua h LYS 17 Ca -0.01 -0.10 0.00 0.00 -1.27 0.00 0.00 60.65 59.27 2jua h LYS 17 Cb 1.35 0.03 0.00 0.00 -0.41 0.00 0.00 32.23 33.20 2jua h LYS 17 CO 0.08 0.90 0.00 0.72 -2.27 0.00 0.00 179.45 178.88 2jua n HIS 18 N -4.58 0.00 -0.05 1.91 8.25 -0.58 -3.05 115.22 117.12 2jua n HIS 18 Ca -0.10 0.00 -0.17 0.00 -0.26 0.00 0.00 57.72 57.19 2jua n HIS 18 Cb 0.47 -0.13 -0.14 0.00 1.12 0.00 0.00 29.99 31.32 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 -1.13 1.64 0.28 1.59 0.31 -0.90 -3.47 118.33 116.66 2jua n VAL 19 Ca 0.16 -0.68 0.15 0.00 -0.01 0.00 0.00 64.34 63.96 2jua n VAL 19 Cb 0.13 -1.41 0.79 0.00 -0.91 0.00 0.00 33.84 32.44 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 0.03 0.00 0.56 4.52 -0.26 -1.41 -1.83 115.58 117.20 2jua h ASN 20 Ca -0.46 0.00 -0.28 0.00 -0.56 0.00 0.00 56.30 55.00 2jua h ASN 20 Cb 2.02 0.00 -0.03 0.00 -1.06 0.00 0.00 38.32 39.24 2jua h ASN 20 CO 0.03 0.08 -1.55 -0.61 -1.06 0.00 0.00 177.43 174.33 2jua h GLN 21 N 0.00 0.07 -0.81 0.81 4.15 -1.70 -3.34 115.11 114.29 2jua h GLN 21 Ca -0.00 -0.12 -0.51 0.00 0.77 0.00 0.00 58.65 58.78 2jua h GLN 21 Cb 0.35 0.05 -0.28 0.00 0.21 0.00 0.00 27.48 27.80 2jua h GLN 21 CO 0.01 0.79 0.27 0.72 -1.93 0.00 0.00 178.83 178.69 2jua n HIS 22 N -3.23 2.64 -2.76 3.99 8.25 -0.96 -5.00 115.22 118.15 2jua n HIS 22 Ca -0.14 -2.34 -0.40 0.00 -0.26 0.00 0.00 57.72 54.57 2jua n HIS 22 Cb 1.03 -0.92 -0.06 0.00 1.12 0.00 0.00 29.99 31.16 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 -3.56 3.95 -0.17 4.41 -0.11 -0.73 -4.47 118.94 118.27 2jua s TRP 23 Ca 0.56 1.88 -0.09 0.00 1.22 0.00 0.00 56.10 59.68 2jua s TRP 23 Cb 0.46 -2.98 0.06 0.00 -1.50 0.00 0.00 33.47 29.51 2jua s TRP 23 CO 0.02 0.42 0.40 -1.14 -4.62 0.00 0.00 176.95 172.03 2jua s GLN 24 N -0.96 0.36 0.00 5.86 -0.44 -1.26 -4.95 119.66 118.27 2jua s GLN 24 Ca 0.42 0.81 0.00 0.00 -2.50 0.00 0.00 55.36 54.09 2jua s GLN 24 Cb -0.25 0.02 0.00 0.00 -1.64 0.00 0.00 33.01 31.14 2jua s GLN 24 CO 0.31 -0.18 0.00 0.41 0.50 0.00 0.00 175.29 176.34 2jua n GLY 25 N 4.47 0.83 0.00 2.59 0.00 -1.26 -4.54 105.19 107.28 2jua n GLY 25 Ca -0.21 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.81 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 0.00 0.39 0.00 -0.02 0.00 -1.26 -4.84 105.19 99.46 2jua n GLY 26 Ca 0.00 -0.68 0.00 0.00 0.00 0.00 0.00 46.02 45.34 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 -0.06 -1.26 -0.90 117.38 116.84 2jua n GLN 27 Ca 0.00 0.00 0.12 0.00 -2.00 0.00 0.00 57.00 55.12 2jua n GLN 27 Cb 0.00 -1.18 0.09 0.00 -4.06 0.00 0.00 30.24 25.09 2jua n GLN 27 CO 0.00 0.00 0.00 1.57 -0.20 0.00 0.00 177.06 178.43 2jua h LYS 28 N 0.00 0.00 0.00 3.69 2.10 -2.02 -3.32 116.57 117.01 2jua h LYS 28 Ca 0.00 0.00 -0.04 0.00 -2.00 0.00 0.00 60.65 58.61 2jua h LYS 28 Cb 0.00 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.32 2jua h LYS 28 CO 0.00 0.00 -1.35 0.27 -2.00 0.00 0.00 179.45 176.37 2jua n ASN 29 N -2.26 0.63 -0.22 7.07 6.94 -0.08 -3.80 115.26 123.54 2jua n ASN 29 Ca 0.02 0.25 0.10 0.00 -0.02 0.00 0.00 54.58 54.93 2jua n ASN 29 Cb 0.47 0.76 0.38 0.00 -2.36 0.00 0.00 39.78 39.04 2jua n ASN 29 CO 0.00 0.00 0.00 -0.03 -1.03 0.00 0.00 177.26 176.20 2jua h MET 30 N 0.00 0.67 0.03 -3.83 4.05 -1.68 0.40 114.93 114.57 2jua h MET 30 Ca -0.05 -0.04 -0.05 0.00 -0.28 0.00 0.00 59.70 59.28 2jua h MET 30 Cb 1.15 -0.15 0.00 0.00 -0.80 0.00 0.00 31.60 31.80 2jua h MET 30 CO 0.01 0.44 -0.24 -0.91 0.23 0.00 0.00 176.91 176.44 2jua h ASN 31 N 0.69 0.11 -0.97 1.39 -0.26 -1.77 -0.83 115.58 113.93 2jua h ASN 31 Ca 0.38 -0.97 0.15 0.00 -0.56 0.00 0.00 56.30 55.30 2jua h ASN 31 Cb 0.53 -0.03 -0.10 0.00 -1.06 0.00 0.00 38.32 37.66 2jua h ASN 31 CO -0.15 1.11 0.58 0.11 -1.06 0.00 0.00 177.43 178.03 2jua h LYS 32 N -0.85 0.80 0.22 0.81 1.79 -1.55 -1.80 116.57 115.99 2jua h LYS 32 Ca -0.05 -0.05 -0.31 0.00 -2.18 0.00 0.00 60.65 58.06 2jua h LYS 32 Cb 1.16 -0.18 0.03 0.00 -1.58 0.00 0.00 32.23 31.66 2jua h LYS 32 CO 0.03 0.53 -1.40 -0.39 -1.08 0.00 0.00 179.45 177.14 2jua h VAL 33 N 0.83 1.27 -0.96 0.50 -1.51 -1.02 -3.27 116.25 112.08 2jua h VAL 33 Ca 0.52 -2.63 0.27 0.00 -1.23 0.00 0.00 66.70 63.64 2jua h VAL 33 Cb 0.69 3.03 -0.18 0.00 -2.13 0.00 0.00 31.29 32.70 2jua h VAL 33 CO -0.33 0.80 0.06 -0.67 -1.23 0.00 0.00 177.57 176.19 2jua n ASP 34 N -3.78 -0.08 -0.11 4.19 -0.08 -0.32 0.16 116.55 116.52 2jua n ASP 34 Ca -0.18 1.62 -0.12 0.00 -1.51 0.00 0.00 54.79 54.61 2jua n ASP 34 Cb 1.05 -0.61 -0.03 0.00 2.34 0.00 0.00 41.12 43.87 2jua n ASP 34 CO 0.00 0.00 0.00 -0.74 0.12 0.00 0.00 177.20 176.58 2jua h HIS 35 N 0.00 0.75 -0.64 -0.67 2.76 -1.60 -0.42 115.15 115.34 2jua h HIS 35 Ca 0.60 -0.17 0.13 0.00 -2.20 0.00 0.00 60.37 58.73 2jua h HIS 35 Cb 1.27 -0.18 -0.12 0.00 1.55 0.00 0.00 27.41 29.93 2jua h HIS 35 CO -0.45 0.84 -0.17 0.45 -1.30 0.00 0.00 177.93 177.30 2jua h HIS 36 N 0.44 -0.38 0.46 5.26 3.86 0.15 0.97 115.15 125.92 2jua h HIS 36 Ca 0.08 0.06 -0.02 0.00 -1.16 0.00 0.00 60.37 59.33 2jua h HIS 36 Cb 0.62 0.27 0.00 0.00 1.06 0.00 0.00 27.41 29.36 2jua h HIS 36 CO 0.05 -0.29 -0.22 -0.07 0.86 0.00 0.00 177.93 178.26 2jua h LEU 37 N -0.01 -0.53 -0.92 2.43 3.38 -1.19 -2.88 115.31 115.59 2jua h LEU 37 Ca 0.31 0.00 0.37 0.00 0.09 0.00 0.00 57.88 58.64 2jua h LEU 37 Cb 0.48 0.14 -0.15 0.00 0.09 0.00 0.00 40.66 41.22 2jua h LEU 37 CO -0.67 -0.10 0.52 1.67 0.09 0.00 0.00 178.44 179.95 2jua n GLN 38 N -5.19 -0.05 0.00 1.13 7.27 -0.18 0.45 117.38 120.82 2jua n GLN 38 Ca -0.08 1.15 -0.05 0.00 0.07 0.00 0.00 57.00 58.09 2jua n GLN 38 Cb 0.25 -2.10 0.17 0.00 2.41 0.00 0.00 30.24 30.97 2jua n GLN 38 CO 0.00 0.00 0.00 -0.91 0.07 0.00 0.00 177.06 176.22 2jua h ASN 39 N 0.00 0.53 0.08 1.69 2.35 -0.73 -2.96 115.58 116.54 2jua h ASN 39 Ca 0.73 -0.20 -0.00 0.00 -0.55 0.00 0.00 56.30 56.28 2jua h ASN 39 Cb 2.02 -0.15 0.00 0.00 0.05 0.00 0.00 38.32 40.24 2jua h ASN 39 CO -0.60 0.80 -0.04 0.58 -1.65 0.00 0.00 177.43 176.52 2jua h VAL 40 N 0.45 0.90 -0.93 2.81 2.07 0.98 -2.96 116.25 119.58 2jua h VAL 40 Ca 0.06 -1.43 0.31 0.00 0.82 0.00 0.00 66.70 66.46 2jua h VAL 40 Cb 0.74 1.62 -0.17 0.00 -1.52 0.00 0.00 31.29 31.96 2jua h VAL 40 CO 0.06 0.27 0.23 -0.38 0.02 0.00 0.00 177.57 177.77 2jua n ILE 41 N -4.81 -0.39 0.13 4.57 -0.00 0.61 0.31 119.36 119.79 2jua n ILE 41 Ca -0.07 1.97 -0.01 0.00 -0.00 0.00 0.00 62.75 64.64 2jua n ILE 41 Cb 0.26 -3.01 0.20 0.00 -0.00 0.00 0.00 39.64 37.09 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 0.07 -0.02 0.38 4.81 -1.56 -3.03 114.58 115.23 2jua h GLU 42 Ca 0.66 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 59.85 2jua h GLU 42 Cb 1.56 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.94 2jua h GLU 42 CO -0.80 0.60 -0.01 0.22 -0.73 0.00 0.00 179.01 178.29 2jua h ASP 43 N 0.06 -0.03 -0.15 1.04 1.82 0.50 -1.69 116.42 117.96 2jua h ASP 43 Ca -0.00 0.01 0.03 0.00 -0.39 0.00 0.00 57.03 56.67 2jua h ASP 43 Cb 0.99 0.02 -0.03 0.00 0.68 0.00 0.00 39.33 40.99 2jua h ASP 43 CO 0.08 -0.01 -0.03 0.40 -1.61 0.00 0.00 179.24 178.06 2jua h ILE 44 N -0.01 0.86 -0.69 2.25 5.03 -1.39 0.70 117.51 124.26 2jua h ILE 44 Ca 0.01 -0.00 0.20 0.00 -0.12 0.00 0.00 64.86 64.95 2jua h ILE 44 Cb 0.03 0.84 -0.03 0.00 -3.03 0.00 0.00 36.82 34.63 2jua h ILE 44 CO -0.02 0.00 0.53 -0.74 -0.68 0.00 0.00 178.15 177.24 2jua h HIS 45 N 0.01 0.00 -0.00 1.37 2.76 -1.36 1.41 115.15 119.35 2jua h HIS 45 Ca 0.07 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.24 2jua h HIS 45 Cb 0.11 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.07 2jua h HIS 45 CO -0.18 0.00 -0.22 -3.47 -1.30 0.00 0.00 177.93 172.76 2jua n ASP 46 N -4.17 0.42 0.18 3.26 -0.08 0.15 -3.41 116.55 112.90 2jua n ASP 46 Ca 0.14 -0.24 0.09 0.00 -1.51 0.00 0.00 54.79 53.27 2jua n ASP 46 Cb 0.79 -0.05 0.10 0.00 2.34 0.00 0.00 41.12 44.30 2jua n ASP 46 CO 0.00 0.00 0.00 0.15 0.12 0.00 0.00 177.20 177.47 2jua h PHE 47 N 0.31 0.00 0.05 -0.67 3.04 0.29 0.35 116.94 120.30 2jua h PHE 47 Ca 0.00 0.00 -0.27 0.00 3.98 0.00 0.00 57.97 61.68 2jua h PHE 47 Cb 0.45 0.00 0.02 0.00 2.56 0.00 0.00 35.95 38.98 2jua h PHE 47 CO 0.00 0.16 -1.10 0.52 -2.02 0.00 0.00 178.31 175.87 2jua h MET 48 N 0.00 0.57 0.00 1.11 0.00 -1.55 -3.33 114.93 111.73 2jua h MET 48 Ca -0.01 -0.68 -0.26 0.00 0.00 0.00 0.00 59.70 58.75 2jua h MET 48 Cb 1.13 0.21 -0.05 0.00 0.00 0.00 0.00 31.60 32.89 2jua h MET 48 CO 0.02 1.28 -1.91 0.00 0.00 0.00 0.00 176.91 176.30 2jua n GLN 49 N -3.78 0.65 0.00 1.72 -0.00 -1.23 -3.95 117.38 110.79 2jua n GLN 49 Ca -0.11 0.11 0.00 0.00 -0.00 0.00 0.00 57.00 57.01 2jua n GLN 49 Cb 0.91 -1.67 0.00 0.00 -0.00 0.00 0.00 30.24 29.49 2jua n GLN 49 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 2jua n GLY 50 N 1.55 -0.03 4.67 2.61 0.00 0.12 -4.70 105.19 109.42 2jua n GLY 50 Ca -0.20 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.91 0.78 0.00 -0.02 0.00 -1.25 -2.75 105.19 101.04 2jua n GLY 51 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 0.00 0.00 3.57 -0.02 0.00 -1.26 -5.02 105.19 102.46 2jua n GLY 52 Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.74 2jua n GLY 52 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2jua s SER 53 N 0.00 5.18 0.13 1.61 0.01 -1.11 -4.72 113.70 114.80 2jua s SER 53 Ca 0.00 -1.31 0.07 0.00 1.31 0.00 0.00 55.95 56.02 2jua s SER 53 Cb 0.00 -2.58 0.38 0.00 0.21 0.00 0.00 66.02 64.03 2jua s SER 53 CO 0.00 -2.83 1.14 0.61 0.41 0.00 0.00 173.24 172.56 2jua n GLY 54 N 6.23 -0.54 0.07 3.44 0.00 -1.26 0.27 105.19 113.39 2jua n GLY 54 Ca 0.43 0.06 -0.07 0.00 0.00 0.00 0.00 46.02 46.44 2jua n GLY 54 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 2jua h GLY 55 N 0.00 0.00 2.00 -0.02 0.00 -1.99 -2.85 103.07 100.21 2jua h GLY 55 Ca 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.31 2jua h GLY 55 CO 0.00 0.00 -0.10 0.50 0.00 0.00 0.00 176.54 176.94 2jua h LYS 56 N 0.00 0.00 0.00 4.80 1.79 -0.57 -3.06 116.57 119.53 2jua h LYS 56 Ca -0.12 0.00 -0.05 0.00 -2.18 0.00 0.00 60.65 58.30 2jua h LYS 56 Cb 1.84 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 32.48 2jua h LYS 56 CO 0.10 0.10 -0.44 1.25 -1.08 0.00 0.00 179.45 179.38 2jua h LEU 57 N 0.00 0.00 0.00 2.94 6.46 -1.55 -3.26 115.31 119.90 2jua h LEU 57 Ca -0.00 -0.31 0.00 0.00 -0.12 0.00 0.00 57.88 57.45 2jua h LEU 57 Cb 0.69 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 40.62 2jua h LEU 57 CO 0.01 0.90 0.11 0.00 -0.62 0.00 0.00 178.44 178.85 2jua n GLN 58 N -4.62 0.00 -0.02 1.25 3.00 -1.08 -0.99 117.38 114.93 2jua n GLN 58 Ca -0.11 0.21 -0.03 0.00 -0.01 0.00 0.00 57.00 57.05 2jua n GLN 58 Cb 0.33 -1.61 -0.02 0.00 0.00 0.00 0.00 30.24 28.93 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 -0.08 0.00 -1.09 4.39 -1.57 -3.25 114.58 112.99 2jua h GLU 59 Ca 0.00 0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.71 2jua h GLU 59 Cb 0.23 0.02 0.00 0.00 -0.10 0.00 0.00 28.75 28.90 2jua h GLU 59 CO 0.00 0.08 0.00 0.00 -1.16 0.00 0.00 179.01 177.93 2jua h MET 60 N -1.01 0.00 -0.10 2.33 -0.00 -1.17 -3.06 114.93 111.92 2jua h MET 60 Ca -0.01 0.00 0.04 0.00 -0.00 0.00 0.00 59.70 59.73 2jua h MET 60 Cb 0.19 0.00 -0.06 0.00 -0.00 0.00 0.00 31.60 31.73 2jua h MET 60 CO 0.01 0.00 -0.40 1.98 -0.00 0.00 0.00 176.91 178.50 2jua h MET 61 N 0.00 -0.48 -0.94 -0.10 1.85 -1.29 3.43 114.93 117.41 2jua h MET 61 Ca 0.00 0.03 0.08 0.00 -0.61 0.00 0.00 59.70 59.20 2jua h MET 61 Cb 0.30 0.11 -0.07 0.00 0.43 0.00 0.00 31.60 32.36 2jua h MET 61 CO 0.00 -0.32 0.59 0.87 -0.40 0.00 0.00 176.91 177.65 2jua h LYS 62 N -0.49 1.00 0.00 0.39 1.57 -1.65 0.30 116.57 117.69 2jua h LYS 62 Ca 0.07 -0.06 -0.08 0.00 -1.87 0.00 0.00 60.65 58.71 2jua h LYS 62 Cb 0.62 -0.22 -0.01 0.00 0.08 0.00 0.00 32.23 32.69 2jua h LYS 62 CO -0.37 0.66 -0.38 1.49 -0.57 0.00 0.00 179.45 180.28 2jua h GLU 63 N 1.03 0.00 -0.02 3.15 4.57 -1.09 -2.41 114.58 119.81 2jua h GLU 63 Ca 0.43 0.00 -0.05 0.00 -1.18 0.00 0.00 59.36 58.55 2jua h GLU 63 Cb 0.27 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.86 2jua h GLU 63 CO -0.20 0.38 -0.19 0.35 -1.18 0.00 0.00 179.01 178.16 2jua h PHE 64 N 0.00 0.23 0.00 0.92 3.04 0.86 -3.14 116.94 118.85 2jua h PHE 64 Ca -0.00 -0.11 0.00 0.00 3.98 0.00 0.00 57.97 61.83 2jua h PHE 64 Cb 1.09 -0.03 0.00 0.00 2.56 0.00 0.00 35.95 39.57 2jua h PHE 64 CO 0.00 0.86 0.00 0.94 -2.02 0.00 0.00 178.31 178.09 2jua n GLN 65 N -4.56 0.19 0.09 1.11 -0.06 0.83 -2.53 117.38 112.45 2jua n GLN 65 Ca -0.09 0.10 0.12 0.00 -2.00 0.00 0.00 57.00 55.13 2jua n GLN 65 Cb 0.45 -1.50 0.19 0.00 -4.06 0.00 0.00 30.24 25.33 2jua n GLN 65 CO 0.00 0.00 0.00 -0.56 -0.20 0.00 0.00 177.06 176.30 2jua h GLN 66 N 0.00 0.00 0.00 3.69 -0.00 -1.38 -3.26 115.11 114.16 2jua h GLN 66 Ca 0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 58.65 58.62 2jua h GLN 66 Cb 0.26 0.00 -0.01 0.00 -0.00 0.00 0.00 27.48 27.74 2jua h GLN 66 CO 0.00 0.00 -0.52 0.28 -0.00 0.00 0.00 178.83 178.59 2jua h VAL 67 N 0.00 0.19 -1.05 1.86 2.07 -1.54 -3.14 116.25 114.65 2jua h VAL 67 Ca 0.00 -1.22 0.30 0.00 0.82 0.00 0.00 66.70 66.60 2jua h VAL 67 Cb 0.81 0.44 -0.12 0.00 -1.52 0.00 0.00 31.29 30.90 2jua h VAL 67 CO 0.00 0.07 0.64 0.17 0.02 0.00 0.00 177.57 178.47 2jua h LEU 68 N -1.00 0.51 -1.45 2.57 8.10 -1.73 2.90 115.31 125.20 2jua h LEU 68 Ca -0.05 0.14 -0.04 0.00 0.11 0.00 0.00 57.88 58.03 2jua h LEU 68 Cb 0.56 0.07 -0.01 0.00 -0.44 0.00 0.00 40.66 40.84 2jua h LEU 68 CO -0.03 -0.00 -0.18 -0.78 -4.11 0.00 0.00 178.44 173.33 2jua h ASP 69 N 0.39 0.00 0.00 0.17 3.58 -1.70 0.42 116.42 119.29 2jua h ASP 69 Ca 0.68 0.00 -0.08 0.00 0.42 0.00 0.00 57.03 58.04 2jua h ASP 69 Cb 1.61 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 42.64 2jua h ASP 69 CO -0.45 0.18 -0.53 -0.33 -2.88 0.00 0.00 179.24 175.23 2jua h GLU 70 N 0.00 0.00 -0.16 0.28 4.39 0.50 -3.33 114.58 116.26 2jua h GLU 70 Ca -0.00 0.00 -0.04 0.00 0.34 0.00 0.00 59.36 59.66 2jua h GLU 70 Cb 0.58 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.22 2jua h GLU 70 CO 0.02 0.73 -0.04 0.82 -1.16 0.00 0.00 179.01 179.38 2jua h ILE 71 N -1.00 1.29 -1.16 3.13 2.04 -0.41 -2.29 117.51 119.11 2jua h ILE 71 Ca -0.13 -1.00 0.34 0.00 1.00 0.00 0.00 64.86 65.06 2jua h ILE 71 Cb 0.91 1.64 -0.05 0.00 -0.74 0.00 0.00 36.82 38.58 2jua h ILE 71 CO -0.08 0.30 1.12 0.50 0.00 0.00 0.00 178.15 179.99 2jua h LYS 72 N 0.00 0.00 0.06 2.37 3.64 -0.33 2.85 116.57 125.16 2jua h LYS 72 Ca 0.04 0.00 -0.27 0.00 -1.27 0.00 0.00 60.65 59.15 2jua h LYS 72 Cb 0.47 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.27 2jua h LYS 72 CO 0.02 0.00 -1.40 1.96 -2.27 0.00 0.00 179.45 177.76 2jua h GLN 73 N 0.00 0.13 -0.43 1.90 4.20 -1.53 -3.26 115.11 116.12 2jua h GLN 73 Ca 0.55 -0.22 0.07 0.00 0.06 0.00 0.00 58.65 59.11 2jua h GLN 73 Cb 2.79 0.08 -0.02 0.00 0.30 0.00 0.00 27.48 30.63 2jua h GLN 73 CO -0.01 0.96 0.29 1.96 -0.67 0.00 0.00 178.83 181.37 2jua h GLN 74 N 0.04 0.28 0.00 1.46 1.08 0.53 0.11 115.11 118.60 2jua h GLN 74 Ca -0.18 -0.02 0.00 0.00 -1.45 0.00 0.00 58.65 57.01 2jua h GLN 74 Cb 1.94 -0.06 0.00 0.00 -0.05 0.00 0.00 27.48 29.31 2jua h GLN 74 CO 0.14 0.19 0.05 1.28 -0.95 0.00 0.00 178.83 179.53 2jua n LEU 75 N -4.47 0.00 -0.18 1.46 7.99 -0.95 -0.59 117.00 120.26 2jua n LEU 75 Ca 0.06 0.11 0.02 0.00 -0.01 0.00 0.00 56.01 56.19 2jua n LEU 75 Cb 0.29 -0.11 0.09 0.00 -0.11 0.00 0.00 43.42 43.58 2jua n LEU 75 CO 0.35 -0.11 0.56 0.00 -1.51 0.00 0.00 177.39 176.68 2jua n GLN 76 N -1.00 1.23 0.00 3.23 1.13 0.36 -4.77 117.38 117.56 2jua n GLN 76 Ca 0.00 -0.35 0.00 0.00 -1.94 0.00 0.00 57.00 54.71 2jua n GLN 76 Cb 0.05 -1.10 0.00 0.00 0.11 0.00 0.00 30.24 29.30 2jua n GLN 76 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 2jua n GLY 77 N 0.68 5.95 2.62 1.08 0.00 0.25 -5.02 105.19 110.75 2jua n GLY 77 Ca 0.04 -1.58 -0.41 0.00 0.00 0.00 0.00 46.02 44.07 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 1.56 4.40 1.92 -0.02 0.00 -1.26 -4.48 105.19 107.32 2jua n GLY 78 Ca 0.00 -1.60 -0.11 0.00 0.00 0.00 0.00 46.02 44.31 2jua n GLY 78 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2jua n ASP 79 N 5.24 3.32 0.00 1.61 5.68 -1.26 -4.75 116.55 126.39 2jua n ASP 79 Ca 0.59 -3.26 0.00 0.00 -0.50 0.00 0.00 54.79 51.62 2jua n ASP 79 Cb 0.34 -0.40 0.00 0.00 -1.14 0.00 0.00 41.12 39.92 2jua n ASP 79 CO 0.00 0.00 0.00 0.59 -1.33 0.00 0.00 177.20 176.46 2jua n ASN 80 N -0.67 0.00 -0.01 -1.12 5.03 -1.26 -0.05 115.26 117.19 2jua n ASN 80 Ca 0.28 0.17 -0.19 0.00 0.87 0.00 0.00 54.58 55.71 2jua n ASN 80 Cb 0.90 -0.17 -0.14 0.00 -1.02 0.00 0.00 39.78 39.35 2jua n ASN 80 CO 0.00 0.00 0.00 0.28 -1.83 0.00 0.00 177.26 175.71 2jua h SER 81 N 0.00 0.28 -1.00 6.41 0.02 -1.87 -3.29 113.55 114.09 2jua h SER 81 Ca 0.00 -0.88 0.07 0.00 -0.84 0.00 0.00 61.79 60.13 2jua h SER 81 Cb 0.22 -0.09 -0.07 0.00 0.14 0.00 0.00 62.40 62.60 2jua h SER 81 CO 0.00 1.38 0.65 -0.07 -1.14 0.00 0.00 176.83 177.65 2jua h LEU 82 N -0.57 1.04 -1.39 5.07 4.07 -0.68 0.25 115.31 123.11 2jua h LEU 82 Ca -0.18 0.01 0.24 0.00 0.08 0.00 0.00 57.88 58.03 2jua h LEU 82 Cb 1.49 -0.21 -0.03 0.00 1.08 0.00 0.00 40.66 42.99 2jua h LEU 82 CO 0.05 0.66 0.96 -0.74 -1.08 0.00 0.00 178.44 178.29 2jua h HIS 83 N 1.18 0.00 0.00 1.13 2.76 -1.59 3.07 115.15 121.69 2jua h HIS 83 Ca 0.43 0.00 -0.37 0.00 -2.20 0.00 0.00 60.37 58.24 2jua h HIS 83 Cb 0.17 0.00 -0.07 0.00 1.55 0.00 0.00 27.41 29.07 2jua h HIS 83 CO -0.00 0.00 -2.35 0.09 -1.30 0.00 0.00 177.93 174.37 2jua n ASN 84 N -3.41 0.48 -0.07 3.26 3.02 0.82 -4.05 115.26 115.32 2jua n ASN 84 Ca 0.18 0.01 -0.22 0.00 -0.03 0.00 0.00 54.58 54.52 2jua n ASN 84 Cb 1.23 0.61 -0.12 0.00 -0.61 0.00 0.00 39.78 40.89 2jua n ASN 84 CO 0.00 0.00 0.00 0.52 -2.62 0.00 0.00 177.26 175.16 2jua n VAL 85 N -2.88 1.62 -0.09 2.41 0.31 0.35 -3.95 118.33 116.09 2jua n VAL 85 Ca -0.34 -0.25 0.18 0.00 -0.01 0.00 0.00 64.34 63.93 2jua n VAL 85 Cb 1.12 -1.94 0.60 0.00 -0.91 0.00 0.00 33.84 32.71 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 -0.64 0.24 0.00 3.52 -0.00 0.48 0.80 115.15 119.55 2jua h HIS 86 Ca -0.39 0.01 0.00 0.00 -0.00 0.00 0.00 60.37 59.99 2jua h HIS 86 Cb 1.56 -0.08 0.00 0.00 -0.00 0.00 0.00 27.41 28.89 2jua h HIS 86 CO 0.09 0.09 0.00 1.49 -0.00 0.00 0.00 177.93 179.60 2jua h GLU 87 N 0.20 0.00 0.73 5.26 4.81 -1.69 -3.17 114.58 120.72 2jua h GLU 87 Ca 0.32 0.00 -0.04 0.00 -0.13 0.00 0.00 59.36 59.52 2jua h GLU 87 Cb 0.98 0.00 0.01 0.00 0.63 0.00 0.00 28.75 30.37 2jua h GLU 87 CO -0.06 0.00 -0.35 -0.91 -0.73 0.00 0.00 179.01 176.96 2jua h ASN 88 N 0.00 -0.83 -0.93 1.04 2.35 0.52 -2.95 115.58 114.79 2jua h ASN 88 Ca 0.00 0.03 0.22 0.00 -0.55 0.00 0.00 56.30 56.00 2jua h ASN 88 Cb 0.44 0.21 -0.18 0.00 0.05 0.00 0.00 38.32 38.85 2jua h ASN 88 CO 0.00 -0.48 -0.09 -0.38 -1.65 0.00 0.00 177.43 174.83 2jua n ILE 89 N -5.27 -0.39 -0.19 2.81 5.41 -1.20 0.11 119.36 120.64 2jua n ILE 89 Ca -0.12 2.09 -0.12 0.00 1.00 0.00 0.00 62.75 65.60 2jua n ILE 89 Cb 0.38 -2.98 -0.09 0.00 -0.71 0.00 0.00 39.64 36.25 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 -0.26 0.07 0.38 3.64 -1.60 1.92 116.57 120.72 2jua h LYS 90 Ca 0.51 0.02 -0.25 0.00 -1.27 0.00 0.00 60.65 59.66 2jua h LYS 90 Cb 0.95 0.06 0.00 0.00 -0.41 0.00 0.00 32.23 32.83 2jua h LYS 90 CO -0.91 -0.17 -1.10 1.05 -2.27 0.00 0.00 179.45 176.04 2jua h GLU 91 N -0.27 0.34 0.49 1.90 4.11 -0.55 -2.84 114.58 117.77 2jua h GLU 91 Ca 0.09 -0.46 -0.02 0.00 0.07 0.00 0.00 59.36 59.03 2jua h GLU 91 Cb 0.50 0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.91 2jua h GLU 91 CO -0.62 1.17 -0.24 0.82 0.07 0.00 0.00 179.01 180.21 2jua h ILE 92 N 0.15 0.33 0.10 -1.06 1.08 0.15 -1.68 117.51 116.57 2jua h ILE 92 Ca -0.11 -0.47 0.02 0.00 -0.39 0.00 0.00 64.86 63.91 2jua h ILE 92 Cb 1.78 0.48 -0.04 0.00 -3.07 0.00 0.00 36.82 35.97 2jua h ILE 92 CO 0.19 0.05 -0.27 0.15 -0.69 0.00 0.00 178.15 177.58 2jua h PHE 93 N -1.01 -0.73 0.00 1.37 3.57 0.29 0.30 116.94 120.73 2jua h PHE 93 Ca -0.07 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.45 2jua h PHE 93 Cb 0.60 0.31 0.00 0.00 2.79 0.00 0.00 35.95 39.65 2jua h PHE 93 CO 0.01 -0.37 0.00 1.58 -2.23 0.00 0.00 178.31 177.30 2jua n HIS 94 N -5.39 0.00 -0.00 0.41 -0.00 -1.07 -2.08 115.22 107.09 2jua n HIS 94 Ca -0.06 0.00 -0.17 0.00 0.46 0.00 0.00 57.72 57.95 2jua n HIS 94 Cb 0.30 -0.35 -0.13 0.00 -0.12 0.00 0.00 29.99 29.69 2jua n HIS 94 CO 0.00 0.00 0.00 1.25 0.46 0.00 0.00 176.34 178.05 2jua h HIS 95 N 0.00 0.32 0.20 1.57 2.76 0.59 -3.26 115.15 117.33 2jua h HIS 95 Ca 0.00 -0.22 0.01 0.00 -2.20 0.00 0.00 60.37 57.96 2jua h HIS 95 Cb 0.05 -0.02 -0.04 0.00 1.55 0.00 0.00 27.41 28.95 2jua h HIS 95 CO 0.00 1.14 -0.38 1.25 -1.30 0.00 0.00 177.93 178.64 2jua h LEU 96 N -0.59 -1.09 0.00 0.26 6.46 -1.23 1.04 115.31 120.15 2jua h LEU 96 Ca -0.07 0.11 0.00 0.00 -0.12 0.00 0.00 57.88 57.80 2jua h LEU 96 Cb 1.31 0.40 0.00 0.00 -0.73 0.00 0.00 40.66 41.64 2jua h LEU 96 CO 0.08 -0.48 0.24 1.21 -0.62 0.00 0.00 178.44 178.87 2jua n GLU 97 N -5.46 0.00 0.03 1.25 2.13 -1.24 0.11 120.64 117.46 2jua n GLU 97 Ca -0.08 0.24 -0.21 0.00 0.66 0.00 0.00 57.16 57.77 2jua n GLU 97 Cb 0.37 -1.74 -0.14 0.00 0.27 0.00 0.00 31.44 30.19 2jua n GLU 97 CO 0.00 0.00 0.00 1.49 -0.41 0.00 0.00 177.13 178.21 2jua h GLU 98 N 0.00 0.29 0.00 5.31 4.81 0.11 -0.89 114.58 124.21 2jua h GLU 98 Ca 0.00 -0.50 0.00 0.00 -0.13 0.00 0.00 59.36 58.73 2jua h GLU 98 Cb 0.49 0.18 0.00 0.00 0.63 0.00 0.00 28.75 30.05 2jua h GLU 98 CO 0.00 1.21 0.00 1.28 -0.73 0.00 0.00 179.01 180.77 2jua n LEU 99 N -3.49 0.00 0.00 1.64 4.77 0.31 -1.88 117.00 118.34 2jua n LEU 99 Ca -0.29 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.69 2jua n LEU 99 Cb 1.06 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 42.15 2jua n LEU 99 CO 0.46 0.00 -0.37 1.33 -1.33 0.00 0.00 177.39 177.48 2jua n VAL 100 N -0.99 0.00 0.29 4.08 0.24 -1.17 -4.70 118.33 116.08 2jua n VAL 100 Ca 0.05 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.35 2jua n VAL 100 Cb 0.02 -0.32 0.00 0.00 -1.47 0.00 0.00 33.84 32.07 2jua n VAL 100 CO 0.00 0.00 0.00 1.57 -2.14 0.00 0.00 176.83 176.26 2jua n HIS 101 N -1.42 0.00 1.21 6.34 -0.00 -0.34 -5.11 115.22 115.90 2jua n HIS 101 Ca 0.00 -0.13 0.13 0.00 -0.00 0.00 0.00 57.72 57.72 2jua n HIS 101 Cb 0.23 -0.13 0.28 0.00 -0.00 0.00 0.00 29.99 30.37 2jua n HIS 101 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.34 176.88