#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 -0.39 0.00 1.12 0.05 -1.94 -3.47 116.97 112.34 2jua h TYR 2 Ca 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 58.73 58.77 2jua h TYR 2 Cb 0.00 0.13 0.00 0.00 1.01 0.00 0.00 36.73 37.87 2jua h TYR 2 CO 0.00 -0.16 0.00 0.41 -1.05 0.00 0.00 178.16 177.36 2jua n GLY 3 N -0.95 1.95 0.37 3.88 0.00 -1.26 -4.94 105.19 104.23 2jua n GLY 3 Ca -0.10 0.00 0.22 0.00 0.00 0.00 0.00 46.02 46.14 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 0.47 0.41 -0.83 1.61 1.79 -2.01 -0.86 116.57 117.14 2jua h LYS 4 Ca 0.00 -0.02 0.07 0.00 -2.18 0.00 0.00 60.65 58.52 2jua h LYS 4 Cb 0.00 -0.09 -0.10 0.00 -1.58 0.00 0.00 32.23 30.46 2jua h LYS 4 CO 0.00 0.27 -0.49 1.28 -1.08 0.00 0.00 179.45 179.43 2jua n LEU 5 N -4.86 -0.88 -0.39 2.94 7.99 -1.26 0.41 117.00 120.96 2jua n LEU 5 Ca 0.29 1.53 0.35 0.00 -0.01 0.00 0.00 56.01 58.17 2jua n LEU 5 Cb 0.91 -0.22 0.61 0.00 -0.11 0.00 0.00 43.42 44.61 2jua n LEU 5 CO 0.17 -1.23 1.10 -3.20 -1.51 0.00 0.00 177.39 172.71 2jua n ASN 6 N -4.98 0.26 -0.19 -1.43 4.05 -0.33 0.45 115.26 113.10 2jua n ASN 6 Ca 0.02 1.44 -0.09 0.00 0.45 0.00 0.00 54.58 56.40 2jua n ASN 6 Cb 0.22 -0.71 0.03 0.00 1.23 0.00 0.00 39.78 40.55 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 1.02 0.00 1.20 3.58 0.80 0.81 116.42 123.83 2jua h ASP 7 Ca 0.83 -0.32 -0.00 0.00 0.42 0.00 0.00 57.03 57.96 2jua h ASP 7 Cb 2.46 -0.28 0.00 0.00 1.72 0.00 0.00 39.33 43.23 2jua h ASP 7 CO -0.58 1.11 -0.00 -0.07 -2.88 0.00 0.00 179.24 176.83 2jua h LEU 8 N 0.92 -0.00 0.73 2.28 -0.00 1.05 -1.92 115.31 118.37 2jua h LEU 8 Ca 0.15 -0.83 -0.03 0.00 -0.00 0.00 0.00 57.88 57.17 2jua h LEU 8 Cb 0.64 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.30 2jua h LEU 8 CO 0.04 0.83 -0.39 0.25 -0.00 0.00 0.00 178.44 179.17 2jua h LEU 9 N -0.83 -0.94 -0.03 1.67 6.46 0.25 0.54 115.31 122.42 2jua h LEU 9 Ca -0.00 0.04 0.03 0.00 -0.12 0.00 0.00 57.88 57.83 2jua h LEU 9 Cb 0.83 0.26 -0.06 0.00 -0.73 0.00 0.00 40.66 40.96 2jua h LEU 9 CO 0.00 -0.63 -0.41 -0.08 -0.62 0.00 0.00 178.44 176.70 2jua h GLU 10 N -1.03 -0.52 -0.93 1.25 4.81 0.50 0.93 114.58 119.59 2jua h GLU 10 Ca -0.10 0.04 0.14 0.00 -0.13 0.00 0.00 59.36 59.31 2jua h GLU 10 Cb 0.80 0.12 -0.08 0.00 0.63 0.00 0.00 28.75 30.22 2jua h GLU 10 CO 0.14 -0.35 0.59 -0.44 -0.73 0.00 0.00 179.01 178.23 2jua h ASP 11 N -0.54 0.74 -0.21 1.04 3.32 -1.29 0.34 116.42 119.82 2jua h ASP 11 Ca 0.06 0.05 -0.10 0.00 0.02 0.00 0.00 57.03 57.05 2jua h ASP 11 Cb 0.63 -0.10 -0.00 0.00 0.22 0.00 0.00 39.33 40.08 2jua h ASP 11 CO -0.33 0.37 -0.27 0.25 -1.72 0.00 0.00 179.24 177.54 2jua h LEU 12 N 0.78 0.60 -1.76 1.55 5.85 0.23 -2.70 115.31 119.85 2jua h LEU 12 Ca 0.47 -0.50 -0.03 0.00 0.84 0.00 0.00 57.88 58.66 2jua h LEU 12 Cb 0.67 -0.17 -0.00 0.00 0.37 0.00 0.00 40.66 41.53 2jua h LEU 12 CO -0.24 0.98 -0.14 -0.61 -0.34 0.00 0.00 178.44 178.09 2jua h GLN 13 N 0.23 0.00 0.38 1.25 4.15 0.23 -2.97 115.11 118.37 2jua h GLN 13 Ca 0.03 0.00 -0.02 0.00 0.77 0.00 0.00 58.65 59.43 2jua h GLN 13 Cb 0.84 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.53 2jua h GLN 13 CO 0.06 0.14 -0.18 0.93 -1.93 0.00 0.00 178.83 177.85 2jua h GLU 14 N 0.00 -0.49 -0.95 1.69 4.39 -0.16 -2.70 114.58 116.36 2jua h GLU 14 Ca -0.00 0.03 0.28 0.00 0.34 0.00 0.00 59.36 60.01 2jua h GLU 14 Cb 0.41 0.11 -0.14 0.00 -0.10 0.00 0.00 28.75 29.03 2jua h GLU 14 CO 0.02 -0.24 0.44 -0.39 -1.16 0.00 0.00 179.01 177.68 2jua h VAL 15 N -1.07 0.32 0.00 3.13 -1.51 -1.43 3.71 116.25 119.41 2jua h VAL 15 Ca -0.05 -0.10 -0.01 0.00 -1.23 0.00 0.00 66.70 65.31 2jua h VAL 15 Cb 0.48 -0.00 -0.00 0.00 -2.13 0.00 0.00 31.29 29.63 2jua h VAL 15 CO 0.08 0.05 -0.05 0.25 -1.23 0.00 0.00 177.57 176.68 2jua h LEU 16 N 0.30 0.00 0.13 4.19 5.85 -1.47 -1.76 115.31 122.55 2jua h LEU 16 Ca 0.66 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 59.37 2jua h LEU 16 Cb 1.42 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.45 2jua h LEU 16 CO -0.62 0.05 -0.06 0.50 -0.34 0.00 0.00 178.44 177.96 2jua h LYS 17 N 0.00 -0.17 -0.06 1.25 1.63 0.73 -2.66 116.57 117.29 2jua h LYS 17 Ca -0.00 0.01 0.00 0.00 -0.85 0.00 0.00 60.65 59.81 2jua h LYS 17 Cb 0.11 0.04 0.00 0.00 -0.60 0.00 0.00 32.23 31.78 2jua h LYS 17 CO 0.01 0.16 0.00 0.72 -3.45 0.00 0.00 179.45 176.89 2jua n HIS 18 N -4.87 0.00 0.04 1.91 8.25 -0.49 -1.44 115.22 118.61 2jua n HIS 18 Ca -0.06 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.41 2jua n HIS 18 Cb 0.21 -0.01 -0.01 0.00 1.12 0.00 0.00 29.99 31.30 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 -0.38 0.00 0.06 1.59 0.31 -0.69 -4.27 118.33 114.95 2jua n VAL 19 Ca 0.00 -0.42 -0.12 0.00 -0.01 0.00 0.00 64.34 63.79 2jua n VAL 19 Cb 0.02 0.94 -0.13 0.00 -0.91 0.00 0.00 33.84 33.75 2jua n VAL 19 CO 0.00 0.00 0.00 -1.13 -1.32 0.00 0.00 176.83 174.38 2jua h ASN 20 N 0.00 0.21 0.23 4.52 -0.73 -0.88 -2.91 115.58 116.01 2jua h ASN 20 Ca 0.00 -0.26 0.00 0.00 1.87 0.00 0.00 56.30 57.91 2jua h ASN 20 Cb 0.03 -0.07 0.00 0.00 0.27 0.00 0.00 38.32 38.55 2jua h ASN 20 CO 0.00 1.22 -0.65 0.00 -0.37 0.00 0.00 177.43 177.62 2jua n GLN 21 N -3.37 0.23 -0.26 6.67 6.02 -1.25 -4.11 117.38 121.31 2jua n GLN 21 Ca -0.09 -0.17 0.08 0.00 -0.01 0.00 0.00 57.00 56.81 2jua n GLN 21 Cb 1.01 -1.50 0.17 0.00 1.02 0.00 0.00 30.24 30.94 2jua n GLN 21 CO 0.00 0.00 0.00 0.72 -1.01 0.00 0.00 177.06 176.77 2jua n HIS 22 N -1.24 0.09 -2.45 1.08 8.25 -1.24 -5.04 115.22 114.66 2jua n HIS 22 Ca 0.06 -1.15 -0.35 0.00 -0.26 0.00 0.00 57.72 56.02 2jua n HIS 22 Cb 0.35 -0.20 -0.02 0.00 1.12 0.00 0.00 29.99 31.24 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 -2.99 2.95 0.31 4.41 -0.11 -1.10 -4.53 118.94 117.87 2jua s TRP 23 Ca 0.35 1.58 -0.04 0.00 1.22 0.00 0.00 56.10 59.20 2jua s TRP 23 Cb 0.31 -3.16 0.02 0.00 -1.50 0.00 0.00 33.47 29.14 2jua s TRP 23 CO 0.00 -1.04 0.48 1.04 -4.62 0.00 0.00 176.95 172.82 2jua n GLN 24 N -0.87 0.69 -3.36 5.86 1.13 -1.26 -4.90 117.38 114.68 2jua n GLN 24 Ca 0.09 -2.31 -0.19 0.00 -1.94 0.00 0.00 57.00 52.65 2jua n GLN 24 Cb 0.51 2.35 0.07 0.00 0.11 0.00 0.00 30.24 33.28 2jua n GLN 24 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 2jua n GLY 25 N -0.49 -0.26 0.00 1.08 0.00 -1.26 -4.67 105.19 99.58 2jua n GLY 25 Ca -0.01 0.07 0.00 0.00 0.00 0.00 0.00 46.02 46.08 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 -1.63 1.04 0.12 -0.02 0.00 -1.26 -4.86 105.19 98.59 2jua n GLY 26 Ca -0.03 -0.80 0.00 0.00 0.00 0.00 0.00 46.02 45.19 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 0.71 1.03 0.09 1.61 7.27 -1.26 -3.10 117.38 123.72 2jua n GLN 27 Ca 0.00 -0.03 0.11 0.00 0.07 0.00 0.00 57.00 57.15 2jua n GLN 27 Cb 0.00 -1.11 -0.01 0.00 2.41 0.00 0.00 30.24 31.53 2jua n GLN 27 CO 0.00 0.00 0.00 0.36 0.07 0.00 0.00 177.06 177.49 2jua n LYS 28 N -0.37 0.57 0.09 3.69 2.85 -1.26 -4.00 118.16 119.72 2jua n LYS 28 Ca 0.00 0.08 -0.17 0.00 -1.05 0.00 0.00 58.31 57.18 2jua n LYS 28 Cb 0.06 -1.77 -0.14 0.00 -0.65 0.00 0.00 35.03 32.53 2jua n LYS 28 CO 0.00 0.00 0.00 -0.91 -0.05 0.00 0.00 177.40 176.44 2jua h ASN 29 N 0.00 0.43 -1.29 -5.58 4.21 -1.90 -3.25 115.58 108.19 2jua h ASN 29 Ca 0.00 -0.51 0.37 0.00 1.21 0.00 0.00 56.30 57.38 2jua h ASN 29 Cb 0.97 -0.14 -0.05 0.00 -1.12 0.00 0.00 38.32 37.98 2jua h ASN 29 CO 0.00 1.41 0.93 -0.03 -1.29 0.00 0.00 177.43 178.45 2jua h MET 30 N 0.07 0.00 0.08 0.81 1.85 -1.75 0.67 114.93 116.66 2jua h MET 30 Ca -0.18 0.00 -0.18 0.00 -0.61 0.00 0.00 59.70 58.73 2jua h MET 30 Cb 2.00 0.00 0.00 0.00 0.43 0.00 0.00 31.60 34.03 2jua h MET 30 CO 0.19 0.00 -0.89 -0.91 -0.40 0.00 0.00 176.91 174.90 2jua h ASN 31 N 0.00 0.27 -0.75 1.39 -0.26 -1.77 -1.65 115.58 112.81 2jua h ASN 31 Ca 0.61 -0.87 -0.06 0.00 -0.56 0.00 0.00 56.30 55.43 2jua h ASN 31 Cb 2.47 -0.09 -0.03 0.00 -1.06 0.00 0.00 38.32 39.61 2jua h ASN 31 CO -0.01 1.39 0.24 0.11 -1.06 0.00 0.00 177.43 178.10 2jua h LYS 32 N -0.58 1.17 0.01 0.81 1.57 -0.77 -2.65 116.57 116.12 2jua h LYS 32 Ca -0.19 -0.25 -0.20 0.00 -1.87 0.00 0.00 60.65 58.14 2jua h LYS 32 Cb 1.49 -0.17 -0.01 0.00 0.08 0.00 0.00 32.23 33.61 2jua h LYS 32 CO 0.04 0.99 -0.88 -0.39 -0.57 0.00 0.00 179.45 178.64 2jua h VAL 33 N 1.12 1.51 -0.90 0.50 -1.51 0.06 -3.14 116.25 113.89 2jua h VAL 33 Ca 0.24 -2.67 0.17 0.00 -1.23 0.00 0.00 66.70 63.22 2jua h VAL 33 Cb 0.30 2.49 -0.07 0.00 -2.13 0.00 0.00 31.29 31.88 2jua h VAL 33 CO -0.01 0.77 0.58 -0.78 -1.23 0.00 0.00 177.57 176.91 2jua h ASP 34 N 0.09 0.56 1.11 4.19 3.58 -0.93 0.29 116.42 125.31 2jua h ASP 34 Ca -0.04 0.05 -0.16 0.00 0.42 0.00 0.00 57.03 57.30 2jua h ASP 34 Cb 1.51 -0.06 -0.02 0.00 1.72 0.00 0.00 39.33 42.48 2jua h ASP 34 CO 0.13 0.25 -0.75 0.45 -2.88 0.00 0.00 179.24 176.44 2jua h HIS 35 N 0.57 0.00 0.14 0.28 -0.00 -1.49 -2.32 115.15 112.33 2jua h HIS 35 Ca 0.47 0.00 -0.01 0.00 -0.00 0.00 0.00 60.37 60.83 2jua h HIS 35 Cb 0.93 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.35 2jua h HIS 35 CO -0.00 0.75 -0.07 0.45 -0.00 0.00 0.00 177.93 179.06 2jua h HIS 36 N 0.00 -0.17 0.29 2.45 3.86 -0.42 -2.91 115.15 118.24 2jua h HIS 36 Ca -0.01 -0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.18 2jua h HIS 36 Cb 1.51 0.06 0.00 0.00 1.06 0.00 0.00 27.41 30.04 2jua h HIS 36 CO 0.00 0.11 -0.14 -0.07 0.86 0.00 0.00 177.93 178.69 2jua h LEU 37 N -0.45 -0.33 -1.64 2.43 3.38 -1.37 -2.64 115.31 114.71 2jua h LEU 37 Ca -0.02 -0.20 0.49 0.00 0.09 0.00 0.00 57.88 58.25 2jua h LEU 37 Cb 0.36 0.08 -0.08 0.00 0.09 0.00 0.00 40.66 41.11 2jua h LEU 37 CO 0.03 0.07 1.15 0.00 0.09 0.00 0.00 178.44 179.78 2jua n GLN 38 N -5.10 -0.01 0.04 1.13 6.02 -0.87 0.39 117.38 118.98 2jua n GLN 38 Ca -0.09 1.01 -0.18 0.00 -0.01 0.00 0.00 57.00 57.72 2jua n GLN 38 Cb 0.26 -2.23 -0.09 0.00 1.02 0.00 0.00 30.24 29.21 2jua n GLN 38 CO 0.00 0.00 0.00 -0.91 -1.01 0.00 0.00 177.06 175.14 2jua h ASN 39 N 0.00 0.84 -0.00 1.08 4.21 -1.26 -3.17 115.58 117.28 2jua h ASN 39 Ca 0.83 -0.66 -0.01 0.00 1.21 0.00 0.00 56.30 57.67 2jua h ASN 39 Cb 3.17 -0.26 0.00 0.00 -1.12 0.00 0.00 38.32 40.12 2jua h ASN 39 CO -0.11 1.46 -0.02 0.58 -1.29 0.00 0.00 177.43 178.04 2jua h VAL 40 N 0.38 1.54 -1.16 2.81 2.07 0.75 -2.33 116.25 120.31 2jua h VAL 40 Ca -0.11 -1.63 0.40 0.00 0.82 0.00 0.00 66.70 66.18 2jua h VAL 40 Cb 1.64 2.63 -0.15 0.00 -1.52 0.00 0.00 31.29 33.90 2jua h VAL 40 CO 0.19 0.43 0.70 0.40 0.02 0.00 0.00 177.57 179.31 2jua h ILE 41 N -0.65 0.14 0.04 4.57 5.03 -0.60 1.71 117.51 127.74 2jua h ILE 41 Ca -0.00 -0.04 -0.23 0.00 -0.12 0.00 0.00 64.86 64.47 2jua h ILE 41 Cb 0.71 0.00 -0.00 0.00 -3.03 0.00 0.00 36.82 34.50 2jua h ILE 41 CO 0.00 0.02 -1.00 -0.08 -0.68 0.00 0.00 178.15 176.41 2jua h GLU 42 N 0.13 0.25 -0.60 2.37 4.57 -1.50 -3.10 114.58 116.70 2jua h GLU 42 Ca 0.80 -0.32 0.07 0.00 -1.18 0.00 0.00 59.36 58.73 2jua h GLU 42 Cb 2.26 0.10 -0.06 0.00 -0.16 0.00 0.00 28.75 30.89 2jua h GLU 42 CO -0.55 1.07 0.28 0.22 -1.18 0.00 0.00 179.01 178.85 2jua h ASP 43 N 0.12 0.36 -0.25 1.04 1.82 0.31 0.46 116.42 120.28 2jua h ASP 43 Ca -0.07 0.05 -0.02 0.00 -0.39 0.00 0.00 57.03 56.60 2jua h ASP 43 Cb 1.67 -0.01 -0.01 0.00 0.68 0.00 0.00 39.33 41.67 2jua h ASP 43 CO 0.16 0.23 0.08 0.40 -1.61 0.00 0.00 179.24 178.50 2jua h ILE 44 N 0.51 1.19 -0.22 2.25 5.03 -1.41 -1.56 117.51 123.31 2jua h ILE 44 Ca 0.28 -0.62 0.06 0.00 -0.12 0.00 0.00 64.86 64.47 2jua h ILE 44 Cb 0.26 1.13 -0.01 0.00 -3.03 0.00 0.00 36.82 35.18 2jua h ILE 44 CO -0.23 0.20 0.19 -0.74 -0.68 0.00 0.00 178.15 176.89 2jua h HIS 45 N 0.24 0.00 -0.00 1.37 2.76 -1.25 0.67 115.15 118.94 2jua h HIS 45 Ca 0.08 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.25 2jua h HIS 45 Cb 0.24 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.20 2jua h HIS 45 CO 0.00 0.00 -0.15 -0.25 -1.30 0.00 0.00 177.93 176.24 2jua n ASP 46 N -4.10 0.50 0.11 3.26 8.00 0.07 -3.37 116.55 121.01 2jua n ASP 46 Ca 0.02 -0.50 0.02 0.00 0.71 0.00 0.00 54.79 55.04 2jua n ASP 46 Cb 0.33 -0.06 -0.01 0.00 -0.02 0.00 0.00 41.12 41.36 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 0.55 0.00 0.06 1.24 3.57 0.10 -3.25 116.94 119.22 2jua h PHE 47 Ca 0.00 0.00 -0.24 0.00 3.53 0.00 0.00 57.97 61.26 2jua h PHE 47 Cb 0.39 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 39.13 2jua h PHE 47 CO 0.00 0.54 -1.08 0.52 -2.23 0.00 0.00 178.31 176.05 2jua h MET 48 N 0.00 0.22 0.51 1.11 0.00 -1.55 -2.82 114.93 112.39 2jua h MET 48 Ca -0.04 -0.32 -0.02 0.00 0.00 0.00 0.00 59.70 59.32 2jua h MET 48 Cb 1.44 0.11 0.00 0.00 0.00 0.00 0.00 31.60 33.16 2jua h MET 48 CO 0.06 1.10 -0.27 1.96 0.00 0.00 0.00 176.91 179.77 2jua h GLN 49 N 0.08 -0.69 0.00 1.72 4.20 -1.66 -1.25 115.11 117.52 2jua h GLN 49 Ca -0.08 0.05 0.00 0.00 0.06 0.00 0.00 58.65 58.67 2jua h GLN 49 Cb 1.79 0.16 0.00 0.00 0.30 0.00 0.00 27.48 29.72 2jua h GLN 49 CO 0.17 -0.46 0.00 0.41 -0.67 0.00 0.00 178.83 178.28 2jua n GLY 50 N -1.36 -0.35 1.44 3.46 0.00 -1.23 -4.75 105.19 102.41 2jua n GLY 50 Ca -0.09 -0.06 -0.01 0.00 0.00 0.00 0.00 46.02 45.86 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 -0.27 0.12 0.00 -0.02 0.00 -0.47 -4.22 105.19 100.34 2jua n GLY 51 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.09 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 -1.66 2.64 -0.02 0.00 -1.22 -4.70 105.19 100.23 2jua n GLY 52 Ca -0.01 0.71 -0.28 0.00 0.00 0.00 0.00 46.02 46.43 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 4.91 0.06 1.61 7.64 -1.26 -4.83 113.62 121.75 2jua n SER 53 Ca 0.00 -3.72 0.01 0.00 1.01 0.00 0.00 58.87 56.17 2jua n SER 53 Cb 0.00 -0.55 0.05 0.00 -1.01 0.00 0.00 64.21 62.70 2jua n SER 53 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2jua n GLY 54 N -0.41 -0.22 0.07 0.23 0.00 -1.26 0.26 105.19 103.87 2jua n GLY 54 Ca 0.38 0.02 -0.08 0.00 0.00 0.00 0.00 46.02 46.34 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 1.38 -0.02 0.00 -2.00 -3.15 103.07 99.28 2jua h GLY 55 Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 47.33 47.05 2jua h GLY 55 CO 0.00 0.00 -1.43 1.70 0.00 0.00 0.00 176.54 176.81 2jua h LYS 56 N 0.00 0.16 0.68 4.80 3.64 0.33 -3.33 116.57 122.84 2jua h LYS 56 Ca -0.18 -0.27 -0.03 0.00 -1.27 0.00 0.00 60.65 58.90 2jua h LYS 56 Cb 1.91 0.10 0.01 0.00 -0.41 0.00 0.00 32.23 33.83 2jua h LYS 56 CO 0.10 0.99 -0.33 1.25 -2.27 0.00 0.00 179.45 179.19 2jua h LEU 57 N 0.04 -0.77 0.00 5.20 6.46 -1.54 -1.63 115.31 123.07 2jua h LEU 57 Ca -0.19 0.03 0.00 0.00 -0.12 0.00 0.00 57.88 57.59 2jua h LEU 57 Cb 1.96 0.20 0.00 0.00 -0.73 0.00 0.00 40.66 42.09 2jua h LEU 57 CO 0.14 -0.43 0.31 0.00 -0.62 0.00 0.00 178.44 177.84 2jua n GLN 58 N -5.15 0.00 0.05 1.25 3.00 -1.19 -0.42 117.38 114.92 2jua n GLN 58 Ca -0.11 0.15 -0.03 0.00 -0.01 0.00 0.00 57.00 56.99 2jua n GLN 58 Cb 0.36 -1.81 -0.02 0.00 0.00 0.00 0.00 30.24 28.78 2jua n GLN 58 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.06 178.55 2jua h GLU 59 N 0.00 -0.21 0.00 -1.09 4.81 -1.40 -3.24 114.58 113.45 2jua h GLU 59 Ca 0.00 0.01 -0.00 0.00 -0.13 0.00 0.00 59.36 59.24 2jua h GLU 59 Cb 0.61 0.05 -0.00 0.00 0.63 0.00 0.00 28.75 30.04 2jua h GLU 59 CO 0.00 -0.14 -0.01 0.00 -0.73 0.00 0.00 179.01 178.13 2jua h MET 60 N -1.00 0.00 -0.90 1.92 -0.00 -0.74 -2.78 114.93 111.43 2jua h MET 60 Ca -0.02 0.00 0.24 0.00 -0.00 0.00 0.00 59.70 59.91 2jua h MET 60 Cb 0.17 0.00 -0.13 0.00 -0.00 0.00 0.00 31.60 31.63 2jua h MET 60 CO 0.04 0.01 0.35 1.98 -0.00 0.00 0.00 176.91 179.29 2jua h MET 61 N 0.00 0.31 -0.31 -0.10 1.85 -1.20 1.62 114.93 117.09 2jua h MET 61 Ca -0.00 -0.02 -0.16 0.00 -0.61 0.00 0.00 59.70 58.91 2jua h MET 61 Cb 0.33 -0.07 -0.00 0.00 0.43 0.00 0.00 31.60 32.29 2jua h MET 61 CO 0.00 0.20 -0.44 0.87 -0.40 0.00 0.00 176.91 177.15 2jua h LYS 62 N 0.31 0.84 0.43 0.39 1.57 -1.61 -2.85 116.57 115.65 2jua h LYS 62 Ca 0.57 -0.49 -0.02 0.00 -1.87 0.00 0.00 60.65 58.84 2jua h LYS 62 Cb 1.14 0.04 0.00 0.00 0.08 0.00 0.00 32.23 33.50 2jua h LYS 62 CO -0.58 1.13 -0.20 0.93 -0.57 0.00 0.00 179.45 180.15 2jua h GLU 63 N 0.62 -0.55 -0.93 3.15 5.08 -0.22 -2.10 114.58 119.62 2jua h GLU 63 Ca 0.03 0.04 0.17 0.00 -1.00 0.00 0.00 59.36 58.60 2jua h GLU 63 Cb 1.04 0.13 -0.16 0.00 0.50 0.00 0.00 28.75 30.25 2jua h GLU 63 CO 0.10 -0.24 -0.30 0.34 -1.00 0.00 0.00 179.01 177.91 2jua n PHE 64 N -5.19 0.18 0.35 4.33 -0.00 0.50 0.32 117.46 117.95 2jua n PHE 64 Ca -0.10 1.14 0.14 0.00 -0.00 0.00 0.00 57.45 58.63 2jua n PHE 64 Cb 0.29 -0.94 0.58 0.00 -0.00 0.00 0.00 39.48 39.40 2jua n PHE 64 CO 0.00 0.00 0.00 0.37 -0.00 0.00 0.00 176.76 177.13 2jua h GLN 65 N 0.00 0.00 0.00 -4.13 5.75 -1.43 -1.78 115.11 113.52 2jua h GLN 65 Ca 0.39 0.00 -0.11 0.00 -0.15 0.00 0.00 58.65 58.78 2jua h GLN 65 Cb 0.62 0.00 -0.02 0.00 1.07 0.00 0.00 27.48 29.15 2jua h GLN 65 CO -0.94 0.00 -0.50 -0.56 -2.65 0.00 0.00 178.83 174.17 2jua h GLN 66 N 0.00 0.00 0.06 1.69 -0.00 0.59 -3.01 115.11 114.44 2jua h GLN 66 Ca 0.00 0.00 -0.26 0.00 -0.00 0.00 0.00 58.65 58.39 2jua h GLN 66 Cb 0.35 0.00 -0.02 0.00 -0.00 0.00 0.00 27.48 27.81 2jua h GLN 66 CO 0.00 0.50 -1.41 0.28 -0.00 0.00 0.00 178.83 178.21 2jua h VAL 67 N 0.00 0.92 -0.97 1.86 2.07 -0.89 -3.14 116.25 116.09 2jua h VAL 67 Ca -0.01 -2.28 0.29 0.00 0.82 0.00 0.00 66.70 65.53 2jua h VAL 67 Cb 1.17 2.46 -0.14 0.00 -1.52 0.00 0.00 31.29 33.26 2jua h VAL 67 CO 0.07 0.56 0.49 0.25 0.02 0.00 0.00 177.57 178.95 2jua h LEU 68 N -0.59 0.41 0.00 2.57 7.12 -1.38 0.95 115.31 124.39 2jua h LEU 68 Ca -0.34 0.19 -0.07 0.00 0.13 0.00 0.00 57.88 57.79 2jua h LEU 68 Cb 1.57 0.16 -0.01 0.00 -0.53 0.00 0.00 40.66 41.85 2jua h LEU 68 CO -0.07 -0.11 -0.44 0.44 -0.13 0.00 0.00 178.44 178.13 2jua h ASP 69 N 0.33 0.00 0.22 1.25 3.32 -1.66 -2.79 116.42 117.08 2jua h ASP 69 Ca 0.68 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.72 2jua h ASP 69 Cb 1.48 0.00 0.00 0.00 0.22 0.00 0.00 39.33 41.03 2jua h ASP 69 CO -0.60 0.31 -0.10 -0.33 -1.72 0.00 0.00 179.24 176.79 2jua h GLU 70 N 0.00 -0.28 -0.02 3.56 4.39 0.91 -3.27 114.58 119.86 2jua h GLU 70 Ca -0.01 0.02 0.01 0.00 0.34 0.00 0.00 59.36 59.71 2jua h GLU 70 Cb 1.25 0.06 -0.01 0.00 -0.10 0.00 0.00 28.75 29.95 2jua h GLU 70 CO 0.04 -0.19 -0.03 0.82 -1.16 0.00 0.00 179.01 178.49 2jua h ILE 71 N -0.88 0.90 -1.38 3.13 2.04 -1.22 -1.04 117.51 119.06 2jua h ILE 71 Ca -0.03 0.00 0.40 0.00 1.00 0.00 0.00 64.86 66.23 2jua h ILE 71 Cb 0.22 0.90 -0.06 0.00 -0.74 0.00 0.00 36.82 37.15 2jua h ILE 71 CO 0.05 0.00 1.26 1.17 0.00 0.00 0.00 178.15 180.63 2jua n LYS 72 N -5.14 0.01 0.02 2.37 4.81 -1.05 0.17 118.16 119.34 2jua n LYS 72 Ca -0.06 1.01 -0.19 0.00 -0.87 0.00 0.00 58.31 58.20 2jua n LYS 72 Cb 0.08 -2.43 -0.14 0.00 0.02 0.00 0.00 35.03 32.55 2jua n LYS 72 CO 0.00 0.00 0.00 1.96 1.17 0.00 0.00 177.40 180.53 2jua h GLN 73 N 0.00 0.23 -1.01 1.64 4.20 -1.24 -3.29 115.11 115.64 2jua h GLN 73 Ca 0.65 -0.39 0.22 0.00 0.06 0.00 0.00 58.65 59.19 2jua h GLN 73 Cb 3.17 0.15 -0.11 0.00 0.30 0.00 0.00 27.48 30.99 2jua h GLN 73 CO -0.01 1.19 0.61 1.96 -0.67 0.00 0.00 178.83 181.91 2jua h GLN 74 N -0.51 0.63 -1.31 1.46 1.08 0.17 0.98 115.11 117.61 2jua h GLN 74 Ca -0.12 -0.04 0.43 0.00 -1.45 0.00 0.00 58.65 57.47 2jua h GLN 74 Cb 1.50 -0.14 -0.10 0.00 -0.05 0.00 0.00 27.48 28.69 2jua h GLN 74 CO 0.11 0.42 0.87 1.28 -0.95 0.00 0.00 178.83 180.56 2jua n LEU 75 N -4.80 0.13 -3.85 1.46 7.99 -1.01 -2.79 117.00 114.14 2jua n LEU 75 Ca 0.25 1.09 -0.39 0.00 -0.01 0.00 0.00 56.01 56.95 2jua n LEU 75 Cb 0.68 -0.54 -0.07 0.00 -0.11 0.00 0.00 43.42 43.38 2jua n LEU 75 CO 0.20 -1.16 1.82 1.67 -1.51 0.00 0.00 177.39 178.40 2jua n GLN 76 N -4.19 1.18 0.00 3.23 7.27 0.34 -4.29 117.38 120.91 2jua n GLN 76 Ca 0.35 -1.82 0.00 0.00 0.07 0.00 0.00 57.00 55.61 2jua n GLN 76 Cb 1.44 -3.07 0.00 0.00 2.41 0.00 0.00 30.24 31.02 2jua n GLN 76 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 2jua n GLY 77 N 4.96 -0.79 1.81 1.69 0.00 -1.12 -4.73 105.19 107.02 2jua n GLY 77 Ca 0.48 -0.19 -0.15 0.00 0.00 0.00 0.00 46.02 46.16 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 3.63 1.92 -0.02 0.00 -1.26 -4.34 105.19 105.12 2jua n GLY 78 Ca 0.00 -0.73 -0.15 0.00 0.00 0.00 0.00 46.02 45.13 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 -0.56 3.77 0.00 1.61 5.68 -1.26 -4.52 116.55 121.28 2jua n ASP 79 Ca 0.40 -3.19 0.00 0.00 -0.50 0.00 0.00 54.79 51.49 2jua n ASP 79 Cb 1.28 -0.75 0.00 0.00 -1.14 0.00 0.00 41.12 40.51 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 -0.61 0.00 -0.08 -1.12 4.13 -1.26 -0.01 115.26 116.31 2jua n ASN 80 Ca 0.44 0.19 -0.15 0.00 1.68 0.00 0.00 54.58 56.74 2jua n ASN 80 Cb 1.37 -0.19 -0.11 0.00 -1.54 0.00 0.00 39.78 39.31 2jua n ASN 80 CO 0.00 0.00 0.00 -1.28 0.28 0.00 0.00 177.26 176.26 2jua h SER 81 N 0.00 0.00 -1.00 6.41 0.87 -1.87 -3.29 113.55 114.67 2jua h SER 81 Ca 0.00 -0.68 0.23 0.00 -1.23 0.00 0.00 61.79 60.11 2jua h SER 81 Cb 0.26 0.00 -0.10 0.00 -0.44 0.00 0.00 62.40 62.12 2jua h SER 81 CO 0.00 1.12 0.63 -0.07 -0.53 0.00 0.00 176.83 177.98 2jua h LEU 82 N -1.00 0.56 -1.88 2.23 4.07 -0.67 1.03 115.31 119.65 2jua h LEU 82 Ca -0.13 0.08 0.40 0.00 0.08 0.00 0.00 57.88 58.32 2jua h LEU 82 Cb 1.00 -0.01 -0.06 0.00 1.08 0.00 0.00 40.66 42.67 2jua h LEU 82 CO -0.08 0.16 1.07 -0.74 -1.08 0.00 0.00 178.44 177.77 2jua h HIS 83 N 0.52 0.00 0.01 1.13 2.76 -1.57 3.61 115.15 121.62 2jua h HIS 83 Ca 0.57 0.00 -0.36 0.00 -2.20 0.00 0.00 60.37 58.38 2jua h HIS 83 Cb 1.23 0.00 -0.06 0.00 1.55 0.00 0.00 27.41 30.13 2jua h HIS 83 CO -0.00 0.00 -2.28 0.09 -1.30 0.00 0.00 177.93 174.43 2jua n ASN 84 N -3.94 0.81 -0.09 3.26 3.02 0.35 -4.05 115.26 114.62 2jua n ASN 84 Ca 0.31 0.04 -0.18 0.00 -0.03 0.00 0.00 54.58 54.71 2jua n ASN 84 Cb 1.51 0.33 -0.11 0.00 -0.61 0.00 0.00 39.78 40.89 2jua n ASN 84 CO 0.00 0.00 0.00 0.58 -2.62 0.00 0.00 177.26 175.22 2jua h VAL 85 N 0.01 1.12 -0.66 2.41 2.07 0.13 -3.32 116.25 118.00 2jua h VAL 85 Ca -0.51 -2.15 0.19 0.00 0.82 0.00 0.00 66.70 65.06 2jua h VAL 85 Cb 2.11 2.42 -0.03 0.00 -1.52 0.00 0.00 31.29 34.27 2jua h VAL 85 CO 0.01 0.38 0.64 -0.74 0.02 0.00 0.00 177.57 177.88 2jua h HIS 86 N -1.00 0.00 0.00 1.57 -0.00 0.61 1.27 115.15 117.60 2jua h HIS 86 Ca -0.22 0.00 -0.01 0.00 -0.00 0.00 0.00 60.37 60.14 2jua h HIS 86 Cb 1.15 0.00 -0.00 0.00 -0.00 0.00 0.00 27.41 28.55 2jua h HIS 86 CO 0.14 0.00 -0.06 1.49 -0.00 0.00 0.00 177.93 179.50 2jua h GLU 87 N 0.00 0.00 0.62 5.26 4.57 -1.64 -3.00 114.58 120.38 2jua h GLU 87 Ca 0.31 0.00 -0.03 0.00 -1.18 0.00 0.00 59.36 58.46 2jua h GLU 87 Cb 1.59 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 30.19 2jua h GLU 87 CO -0.00 0.06 -0.30 -0.91 -1.18 0.00 0.00 179.01 176.68 2jua h ASN 88 N 0.00 -0.70 -1.51 1.04 4.21 0.15 -2.19 115.58 116.58 2jua h ASN 88 Ca -0.00 0.02 0.48 0.00 1.21 0.00 0.00 56.30 58.02 2jua h ASN 88 Cb 0.17 0.18 -0.12 0.00 -1.12 0.00 0.00 38.32 37.43 2jua h ASN 88 CO 0.01 -0.49 1.01 0.40 -1.29 0.00 0.00 177.43 177.07 2jua h ILE 89 N -0.86 0.06 0.38 2.81 2.04 -1.65 0.88 117.51 121.17 2jua h ILE 89 Ca -0.08 -0.01 -0.01 0.00 1.00 0.00 0.00 64.86 65.76 2jua h ILE 89 Cb 0.64 0.02 -0.02 0.00 -0.74 0.00 0.00 36.82 36.72 2jua h ILE 89 CO 0.14 0.01 -0.44 0.50 0.00 0.00 0.00 178.15 178.35 2jua h LYS 90 N 0.03 -0.81 0.18 2.37 1.63 -1.42 -0.30 116.57 118.25 2jua h LYS 90 Ca 0.87 0.06 -0.34 0.00 -0.85 0.00 0.00 60.65 60.38 2jua h LYS 90 Cb 2.97 0.18 0.01 0.00 -0.60 0.00 0.00 32.23 34.79 2jua h LYS 90 CO -0.33 -0.54 -1.70 0.93 -3.45 0.00 0.00 179.45 174.36 2jua h GLU 91 N -0.84 0.38 -0.15 1.90 5.08 -0.72 -3.25 114.58 116.99 2jua h GLU 91 Ca -0.05 -0.66 0.05 0.00 -1.00 0.00 0.00 59.36 57.70 2jua h GLU 91 Cb 0.74 0.24 -0.06 0.00 0.50 0.00 0.00 28.75 30.18 2jua h GLU 91 CO -0.08 1.31 -0.20 0.82 -1.00 0.00 0.00 179.01 179.86 2jua h ILE 92 N 0.06 0.49 0.29 3.13 1.08 0.59 0.63 117.51 123.78 2jua h ILE 92 Ca -0.34 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.13 2jua h ILE 92 Cb 2.06 0.49 -0.02 0.00 -3.07 0.00 0.00 36.82 36.29 2jua h ILE 92 CO 0.17 0.00 -0.28 0.15 -0.69 0.00 0.00 178.15 177.50 2jua h PHE 93 N -0.24 -0.74 0.00 1.37 3.57 -1.18 -0.11 116.94 119.61 2jua h PHE 93 Ca 0.11 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.61 2jua h PHE 93 Cb 0.40 0.29 0.00 0.00 2.79 0.00 0.00 35.95 39.43 2jua h PHE 93 CO -0.32 -0.41 0.00 1.58 -2.23 0.00 0.00 178.31 176.94 2jua n HIS 94 N -5.40 0.00 0.11 0.41 -0.00 -1.01 -2.14 115.22 107.20 2jua n HIS 94 Ca -0.09 0.00 0.01 0.00 0.46 0.00 0.00 57.72 58.10 2jua n HIS 94 Cb 0.31 -0.26 -0.01 0.00 -0.12 0.00 0.00 29.99 29.90 2jua n HIS 94 CO 0.00 0.00 0.00 0.45 0.46 0.00 0.00 176.34 177.25 2jua h HIS 95 N 0.00 0.00 0.13 1.57 3.86 0.22 -3.26 115.15 117.68 2jua h HIS 95 Ca 0.00 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.20 2jua h HIS 95 Cb 0.13 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.60 2jua h HIS 95 CO 0.00 0.57 -0.06 1.25 0.86 0.00 0.00 177.93 180.54 2jua h LEU 96 N 0.00 -0.15 0.00 2.43 6.46 -1.23 -2.96 115.31 119.85 2jua h LEU 96 Ca -0.03 -0.15 0.00 0.00 -0.12 0.00 0.00 57.88 57.57 2jua h LEU 96 Cb 1.46 0.04 0.00 0.00 -0.73 0.00 0.00 40.66 41.43 2jua h LEU 96 CO 0.07 0.39 0.16 1.21 -0.62 0.00 0.00 178.44 179.65 2jua n GLU 97 N -4.88 0.00 -0.02 1.25 2.13 -1.24 0.11 120.64 117.99 2jua n GLU 97 Ca -0.04 0.17 -0.13 0.00 0.66 0.00 0.00 57.16 57.81 2jua n GLU 97 Cb 0.15 -1.66 -0.14 0.00 0.27 0.00 0.00 31.44 30.06 2jua n GLU 97 CO 0.00 0.00 0.00 -1.91 -0.41 0.00 0.00 177.13 174.81 2jua n GLU 98 N -1.08 0.68 0.05 5.31 2.13 -1.13 -2.32 120.64 124.29 2jua n GLU 98 Ca 0.00 0.27 0.08 0.00 0.66 0.00 0.00 57.16 58.17 2jua n GLU 98 Cb 0.16 -1.75 0.36 0.00 0.27 0.00 0.00 31.44 30.48 2jua n GLU 98 CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 2jua n LEU 99 N -3.20 0.24 -0.05 4.31 4.77 0.30 -2.37 117.00 120.99 2jua n LEU 99 Ca -0.24 0.56 -0.04 0.00 -0.03 0.00 0.00 56.01 56.27 2jua n LEU 99 Cb 1.05 -0.54 -0.11 0.00 -2.33 0.00 0.00 43.42 41.50 2jua n LEU 99 CO 0.44 -0.40 -0.89 1.33 -1.33 0.00 0.00 177.39 176.54 2jua n VAL 100 N -1.77 0.74 0.02 4.08 0.24 -1.19 -4.37 118.33 116.08 2jua n VAL 100 Ca 0.03 -0.53 0.01 0.00 -2.04 0.00 0.00 64.34 61.81 2jua n VAL 100 Cb 0.17 -0.47 0.03 0.00 -1.47 0.00 0.00 33.84 32.10 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 -2.40 0.04 -0.43 6.34 -0.00 -0.98 -5.07 115.22 112.72 2jua n HIS 101 Ca -0.18 0.02 0.00 0.00 -0.00 0.00 0.00 57.72 57.56 2jua n HIS 101 Cb 0.83 -0.32 0.00 0.00 -0.00 0.00 0.00 29.99 30.50 2jua n HIS 101 CO 0.00 0.00 0.00 2.89 -0.00 0.00 0.00 176.34 179.23