#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1m2m s VAL 4 N 0.00 4.83 -0.20 0.00 0.11 -1.26 -5.05 120.40 118.83 1m2m s VAL 4 Ca 0.00 1.61 -0.10 0.00 -2.93 0.00 0.00 61.98 60.57 1m2m s VAL 4 Cb 0.00 -4.11 -0.05 0.00 -1.53 0.00 0.00 36.38 30.69 1m2m s VAL 4 CO 0.00 0.32 0.12 -0.75 -3.33 0.00 0.00 175.10 171.46 1m2m s LYS 5 N 0.25 4.15 -0.04 1.54 2.20 -1.26 -5.00 119.74 121.58 1m2m s LYS 5 Ca 0.39 -0.24 -0.01 0.00 -0.36 0.00 0.00 55.97 55.75 1m2m s LYS 5 Cb -0.20 -3.39 -0.04 0.00 -1.51 0.00 0.00 37.83 32.70 1m2m s LYS 5 CO 0.22 0.30 0.07 0.71 -0.36 0.00 0.00 175.35 176.29 1m2m s TYR 6 N 0.35 3.30 -0.04 4.03 2.02 -1.26 -0.58 117.35 125.16 1m2m s TYR 6 Ca 0.07 0.24 0.04 0.00 -0.37 0.00 0.00 57.07 57.06 1m2m s TYR 6 Cb -0.11 -1.77 -0.00 0.00 -0.40 0.00 0.00 41.96 39.67 1m2m s TYR 6 CO -0.02 0.56 -0.16 0.71 -1.57 0.00 0.00 175.55 175.07 1m2m s TYR 7 N -1.11 1.62 0.61 2.71 1.51 -0.03 -4.86 117.35 117.80 1m2m s TYR 7 Ca 0.20 -0.46 -0.10 0.00 -1.01 0.00 0.00 57.07 55.69 1m2m s TYR 7 Cb -0.12 -1.10 -0.03 0.00 -0.11 0.00 0.00 41.96 40.60 1m2m s TYR 7 CO 0.10 -0.16 1.00 0.95 -1.11 0.00 0.00 175.55 176.33 1m2m s THR 8 N 0.08 4.60 0.37 -0.71 -4.23 -1.26 -0.69 115.64 113.80 1m2m s THR 8 Ca -0.04 0.74 0.06 0.00 -1.18 0.00 0.00 61.69 61.26 1m2m s THR 8 Cb -0.11 -3.82 0.28 0.00 1.34 0.00 0.00 72.50 70.19 1m2m s THR 8 CO 0.02 -1.05 1.99 0.25 -0.54 0.00 0.00 174.62 175.29 1m2m h LEU 9 N -0.28 0.63 -0.78 4.79 5.85 -1.94 -1.58 115.31 122.00 1m2m h LEU 9 Ca -0.44 -0.00 -0.04 0.00 0.84 0.00 0.00 57.88 58.24 1m2m h LEU 9 Cb 1.20 -0.14 -0.04 0.00 0.37 0.00 0.00 40.66 42.05 1m2m h LEU 9 CO 0.62 0.43 0.35 -0.33 -0.34 0.00 0.00 178.44 179.17 1m2m h GLU 10 N 0.73 1.14 -0.14 1.25 5.08 -1.97 -1.50 114.58 119.17 1m2m h GLU 10 Ca 0.27 -0.19 -0.20 0.00 -1.00 0.00 0.00 59.36 58.25 1m2m h GLU 10 Cb 0.14 -0.20 0.00 0.00 0.50 0.00 0.00 28.75 29.20 1m2m h GLU 10 CO -0.08 0.90 -0.70 1.49 -1.00 0.00 0.00 179.01 179.62 1m2m h GLU 11 N 1.11 0.62 -0.66 2.33 4.57 -1.76 -3.22 114.58 117.57 1m2m h GLU 11 Ca 0.26 -0.47 -0.07 0.00 -1.18 0.00 0.00 59.36 57.90 1m2m h GLU 11 Cb 0.16 0.09 -0.03 0.00 -0.16 0.00 0.00 28.75 28.81 1m2m h GLU 11 CO -0.03 1.09 0.15 0.82 -1.18 0.00 0.00 179.01 179.86 1m2m h ILE 12 N 0.43 1.26 -0.01 2.32 2.04 -1.11 -2.83 117.51 119.62 1m2m h ILE 12 Ca -0.03 -0.97 0.00 0.00 1.00 0.00 0.00 64.86 64.87 1m2m h ILE 12 Cb 1.30 0.62 -0.00 0.00 -0.74 0.00 0.00 36.82 37.99 1m2m h ILE 12 CO 0.13 0.37 0.06 1.56 0.00 0.00 0.00 178.15 180.27 1m2m h GLN 13 N 0.99 0.00 0.00 2.37 4.20 -1.28 -1.27 115.11 120.12 1m2m h GLN 13 Ca 0.21 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.92 1m2m h GLN 13 Cb 0.38 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.16 1m2m h GLN 13 CO 0.00 0.00 0.00 0.87 -0.67 0.00 0.00 178.83 179.03 1m2m h LYS 14 N 0.00 0.00 -2.96 1.46 1.57 -1.58 -3.35 116.57 111.71 1m2m h LYS 14 Ca 0.00 0.00 -0.80 0.00 -1.87 0.00 0.00 60.65 57.98 1m2m h LYS 14 Cb 0.12 0.00 -0.26 0.00 0.08 0.00 0.00 32.23 32.17 1m2m h LYS 14 CO -0.00 0.00 0.95 0.72 -0.57 0.00 0.00 179.45 180.55 1m2m n HIS 15 N -2.93 2.31 -2.03 -1.35 8.25 -0.48 -4.61 115.22 114.38 1m2m n HIS 15 Ca 0.03 -2.59 0.04 0.00 -0.26 0.00 0.00 57.72 54.94 1m2m n HIS 15 Cb 0.40 -1.33 0.12 0.00 1.12 0.00 0.00 29.99 30.30 1m2m n HIS 15 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 1m2m n ASN 16 N 1.57 1.57 -4.06 0.41 6.94 -1.12 -1.56 115.26 119.00 1m2m n ASN 16 Ca 0.28 -3.06 -0.27 0.00 -0.02 0.00 0.00 54.58 51.51 1m2m n ASN 16 Cb 0.33 -0.43 -0.07 0.00 -2.36 0.00 0.00 39.78 37.25 1m2m n ASN 16 CO 0.00 0.00 0.00 0.54 -1.03 0.00 0.00 177.26 176.77 1m2m s ASN 17 N -2.78 3.02 0.28 0.53 2.20 -0.66 -4.91 114.94 112.62 1m2m s ASN 17 Ca 0.37 -1.75 -0.01 0.00 -0.94 0.00 0.00 52.86 50.53 1m2m s ASN 17 Cb 0.38 0.64 0.39 0.00 -2.00 0.00 0.00 41.25 40.65 1m2m s ASN 17 CO -0.10 -1.00 1.80 -1.28 -2.94 0.00 0.00 177.10 173.58 1m2m h SER 18 N 1.67 0.75 0.59 3.54 0.87 -2.00 -2.41 113.55 116.56 1m2m h SER 18 Ca -0.34 -0.15 -0.06 0.00 -1.23 0.00 0.00 61.79 60.01 1m2m h SER 18 Cb 1.28 -0.20 -0.01 0.00 -0.44 0.00 0.00 62.40 63.04 1m2m h SER 18 CO 0.55 0.77 -0.28 0.11 -0.53 0.00 0.00 176.83 177.45 1m2m h LYS 19 N 0.76 0.00 -1.65 2.24 1.79 -1.99 -3.43 116.57 114.30 1m2m h LYS 19 Ca 0.16 0.00 0.02 0.00 -2.18 0.00 0.00 60.65 58.65 1m2m h LYS 19 Cb 0.35 0.00 -0.23 0.00 -1.58 0.00 0.00 32.23 30.77 1m2m h LYS 19 CO 0.01 0.28 -0.28 0.45 -1.08 0.00 0.00 179.45 178.83 1m2m s SER 20 N -6.44 -0.90 -0.26 0.86 0.15 -0.91 -5.02 113.70 101.18 1m2m s SER 20 Ca -0.01 1.00 0.01 0.00 0.70 0.00 0.00 55.95 57.65 1m2m s SER 20 Cb 0.12 1.93 0.05 0.00 -1.71 0.00 0.00 66.02 66.41 1m2m s SER 20 CO 0.66 -0.25 -0.10 -0.89 1.20 0.00 0.00 173.24 173.86 1m2m s THR 21 N 2.79 2.39 0.11 6.45 2.01 -1.20 -1.65 115.64 126.53 1m2m s THR 21 Ca 0.09 -1.43 0.10 0.00 0.31 0.00 0.00 61.69 60.76 1m2m s THR 21 Cb -0.14 -2.33 -0.04 0.00 0.01 0.00 0.00 72.50 70.01 1m2m s THR 21 CO -0.18 0.06 -0.25 0.26 -0.69 0.00 0.00 174.62 173.81 1m2m s TRP 22 N 1.18 2.18 0.13 4.92 0.52 -0.60 -0.80 118.94 126.46 1m2m s TRP 22 Ca -0.05 -0.39 -0.13 0.00 0.02 0.00 0.00 56.10 55.55 1m2m s TRP 22 Cb -0.19 -1.21 0.02 0.00 -1.15 0.00 0.00 33.47 30.94 1m2m s TRP 22 CO -0.05 0.27 0.33 -0.48 0.02 0.00 0.00 176.95 177.04 1m2m s LEU 23 N -1.86 0.77 -0.11 2.99 0.05 -0.72 0.90 118.68 120.70 1m2m s LEU 23 Ca 0.12 -0.52 -0.02 0.00 0.05 0.00 0.00 54.13 53.75 1m2m s LEU 23 Cb -0.10 1.53 -0.03 0.00 -2.05 0.00 0.00 46.19 45.54 1m2m s LEU 23 CO 0.05 -0.84 -0.03 -0.63 -0.55 0.00 0.00 176.35 174.35 1m2m s ILE 24 N -3.85 4.00 -0.06 1.48 1.01 0.04 -0.87 121.20 122.95 1m2m s ILE 24 Ca 0.06 -0.34 -0.02 0.00 0.00 0.00 0.00 60.65 60.35 1m2m s ILE 24 Cb 0.03 -2.71 0.03 0.00 0.01 0.00 0.00 42.46 39.82 1m2m s ILE 24 CO -0.09 0.55 0.03 -0.76 0.00 0.00 0.00 174.94 174.67 1m2m s LEU 25 N -0.29 0.41 -1.38 2.97 1.43 -0.41 -1.11 118.68 120.31 1m2m s LEU 25 Ca 0.05 -0.02 -0.03 0.00 -1.03 0.00 0.00 54.13 53.10 1m2m s LEU 25 Cb -0.12 -0.32 0.00 0.00 0.03 0.00 0.00 46.19 45.78 1m2m s LEU 25 CO 0.02 -0.22 0.44 1.41 0.23 0.00 0.00 176.35 178.24 1m2m n HIS 26 N 5.20 -1.65 -0.30 0.29 8.25 -1.26 -1.06 115.22 124.70 1m2m n HIS 26 Ca -0.05 0.69 0.00 0.00 -0.26 0.00 0.00 57.72 58.10 1m2m n HIS 26 Cb 0.50 -3.64 0.00 0.00 1.12 0.00 0.00 29.99 27.97 1m2m n HIS 26 CO 0.00 0.00 0.00 0.66 0.64 0.00 0.00 176.34 177.64 1m2m n TYR 27 N -4.41 0.00 -3.87 4.41 0.53 -1.26 -4.99 117.16 107.57 1m2m n TYR 27 Ca -0.29 0.00 -0.34 0.00 -1.02 0.00 0.00 57.90 56.25 1m2m n TYR 27 Cb 0.67 -0.45 -0.05 0.00 -1.03 0.00 0.00 39.34 38.48 1m2m n TYR 27 CO 0.00 0.00 0.00 0.15 -1.02 0.00 0.00 176.86 175.99 1m2m s LYS 28 N -0.14 3.47 -0.21 -0.72 1.02 -0.22 -0.53 119.74 122.41 1m2m s LYS 28 Ca 0.00 -0.22 -0.10 0.00 0.02 0.00 0.00 55.97 55.67 1m2m s LYS 28 Cb 0.00 -3.12 -0.05 0.00 -0.52 0.00 0.00 37.83 34.15 1m2m s LYS 28 CO 0.00 0.70 0.12 0.08 -0.92 0.00 0.00 175.35 175.33 1m2m s VAL 29 N -1.25 5.23 -0.10 3.17 1.01 0.05 -1.28 120.40 127.23 1m2m s VAL 29 Ca 0.24 0.13 0.02 0.00 0.00 0.00 0.00 61.98 62.38 1m2m s VAL 29 Cb -0.13 -3.40 -0.01 0.00 0.00 0.00 0.00 36.38 32.84 1m2m s VAL 29 CO 0.15 0.41 -0.18 -0.31 0.00 0.00 0.00 175.10 175.17 1m2m s TYR 30 N 0.61 2.67 -0.48 5.22 1.51 -0.05 -1.14 117.35 125.69 1m2m s TYR 30 Ca 0.07 -0.71 -0.16 0.00 -1.01 0.00 0.00 57.07 55.26 1m2m s TYR 30 Cb -0.12 -1.74 0.07 0.00 -0.11 0.00 0.00 41.96 40.06 1m2m s TYR 30 CO 0.01 -0.22 0.43 0.34 -1.11 0.00 0.00 175.55 175.00 1m2m s ASP 31 N 0.13 6.16 -0.05 2.29 -1.08 -0.66 -1.75 116.67 121.71 1m2m s ASP 31 Ca -0.09 -1.25 0.18 0.00 -0.52 0.00 0.00 52.55 50.88 1m2m s ASP 31 Cb -0.15 -2.20 0.60 0.00 -1.46 0.00 0.00 42.92 39.70 1m2m s ASP 31 CO 0.06 -0.68 1.51 0.18 0.52 0.00 0.00 175.17 176.75 1m2m n LEU 32 N 5.36 4.03 -0.23 -1.34 4.77 0.02 -4.69 117.00 124.91 1m2m n LEU 32 Ca -0.11 -2.20 0.02 0.00 -0.03 0.00 0.00 56.01 53.68 1m2m n LEU 32 Cb 0.44 -0.47 0.10 0.00 -2.33 0.00 0.00 43.42 41.16 1m2m n LEU 32 CO 0.48 0.86 0.77 0.74 -1.33 0.00 0.00 177.39 178.92 1m2m h THR 33 N 3.64 0.35 -0.00 -5.08 2.02 -1.89 0.15 112.91 112.10 1m2m h THR 33 Ca 0.00 -0.01 0.00 0.00 0.77 0.00 0.00 66.41 67.17 1m2m h THR 33 Cb 1.12 0.31 0.00 0.00 -1.74 0.00 0.00 68.15 67.83 1m2m h THR 33 CO 0.09 0.01 -0.07 0.29 0.37 0.00 0.00 175.52 176.21 1m2m n LYS 34 N -5.40 0.72 0.03 6.66 5.02 -1.26 -3.63 118.16 120.30 1m2m n LYS 34 Ca 0.10 -0.19 0.11 0.00 -2.02 0.00 0.00 58.31 56.32 1m2m n LYS 34 Cb 0.38 -1.50 -0.08 0.00 -0.02 0.00 0.00 35.03 33.81 1m2m n LYS 34 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 1m2m n PHE 35 N -0.98 0.29 -0.29 2.13 -0.00 0.46 -4.55 117.46 114.52 1m2m n PHE 35 Ca 0.16 0.08 0.05 0.00 -0.00 0.00 0.00 57.45 57.74 1m2m n PHE 35 Cb 0.25 -0.56 0.13 0.00 -0.00 0.00 0.00 39.48 39.30 1m2m n PHE 35 CO 0.00 0.00 0.00 -0.07 -0.00 0.00 0.00 176.76 176.69 1m2m h LEU 36 N 0.00 -0.67 -0.01 -2.13 3.38 -1.46 -0.10 115.31 114.32 1m2m h LEU 36 Ca 0.00 0.24 0.00 0.00 0.09 0.00 0.00 57.88 58.21 1m2m h LEU 36 Cb 0.91 0.49 0.00 0.00 0.09 0.00 0.00 40.66 42.14 1m2m h LEU 36 CO 0.00 -0.27 -0.03 -0.62 0.09 0.00 0.00 178.44 177.61 1m2m n GLU 37 N -5.50 0.11 -0.01 1.13 1.02 -1.26 -3.62 120.64 112.51 1m2m n GLU 37 Ca 0.14 -0.01 0.09 0.00 -0.02 0.00 0.00 57.16 57.36 1m2m n GLU 37 Cb 0.47 -1.50 -0.15 0.00 -0.02 0.00 0.00 31.44 30.24 1m2m n GLU 37 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 1m2m n GLU 38 N -1.44 0.58 -1.68 3.49 -0.58 -0.19 -4.97 120.64 115.85 1m2m n GLU 38 Ca 0.09 -0.17 -0.48 0.00 -0.42 0.00 0.00 57.16 56.17 1m2m n GLU 38 Cb 0.32 -1.45 -0.05 0.00 -0.57 0.00 0.00 31.44 29.69 1m2m n GLU 38 CO 0.00 0.00 0.00 1.58 -0.48 0.00 0.00 177.13 178.23 1m2m n HIS 39 N -2.16 2.28 0.19 -0.32 -0.00 -0.38 -4.85 115.22 109.98 1m2m n HIS 39 Ca -0.04 0.10 0.07 0.00 0.46 0.00 0.00 57.72 58.31 1m2m n HIS 39 Cb 0.50 -2.62 0.58 0.00 -0.12 0.00 0.00 29.99 28.33 1m2m n HIS 39 CO 0.00 0.00 0.00 -1.35 0.46 0.00 0.00 176.34 175.45 1m2m h PRO 40 N 8.27 0.14 -0.01 1.57 0.11 -1.93 -1.59 132.00 138.57 1m2m h PRO 40 Ca -0.48 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1m2m h PRO 40 Cb 1.27 -0.03 0.00 0.00 0.11 0.00 0.00 31.00 32.35 1m2m h PRO 40 CO 0.93 0.10 0.00 0.41 -0.21 0.00 0.00 178.00 179.23 1m2m n GLY 41 N -1.49 -0.95 0.00 -0.55 0.00 -1.26 -5.01 105.19 95.94 1m2m n GLY 41 Ca -0.01 -0.15 0.00 0.00 0.00 0.00 0.00 46.02 45.85 1m2m n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1m2m n GLY 42 N 0.86 0.54 0.09 -0.02 0.00 -0.60 -4.66 105.19 101.40 1m2m n GLY 42 Ca 0.17 -1.85 -0.11 0.00 0.00 0.00 0.00 46.02 44.23 1m2m n GLY 42 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1m2m h GLU 43 N 0.00 0.09 -0.29 1.61 4.81 -1.83 -3.39 114.58 115.57 1m2m h GLU 43 Ca 0.00 -0.15 0.05 0.00 -0.13 0.00 0.00 59.36 59.13 1m2m h GLU 43 Cb 0.00 0.06 -0.05 0.00 0.63 0.00 0.00 28.75 29.39 1m2m h GLU 43 CO 0.00 0.88 0.01 0.00 -0.73 0.00 0.00 179.01 179.17 1m2m h ALA 44 N 0.81 0.27 0.00 2.92 0.00 -1.91 -0.95 119.26 120.39 1m2m h ALA 44 Ca -0.19 0.08 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 1m2m h ALA 44 Cb 1.94 0.13 -0.00 0.00 0.00 0.00 0.00 17.79 19.85 1m2m h ALA 44 CO 0.12 -0.40 -0.09 -0.39 0.00 0.00 0.00 179.25 178.49 1m2m h VAL 45 N 0.10 0.62 0.00 0.00 -1.51 -1.83 -1.31 116.25 112.32 1m2m h VAL 45 Ca 0.14 -0.40 -0.00 0.00 -1.23 0.00 0.00 66.70 65.21 1m2m h VAL 45 Cb 0.18 1.25 -0.00 0.00 -2.13 0.00 0.00 31.29 30.59 1m2m h VAL 45 CO -0.23 0.09 -0.01 -0.07 -1.23 0.00 0.00 177.57 176.12 1m2m h LEU 46 N 0.00 0.00 -1.01 4.19 3.38 -1.62 -3.27 115.31 116.99 1m2m h LEU 46 Ca -0.00 -0.92 0.13 0.00 0.09 0.00 0.00 57.88 57.18 1m2m h LEU 46 Cb 0.24 0.00 -0.09 0.00 0.09 0.00 0.00 40.66 40.90 1m2m h LEU 46 CO 0.01 0.97 0.63 0.03 0.09 0.00 0.00 178.44 180.17 1m2m h ARG 47 N -1.00 0.94 0.00 1.13 2.47 -0.99 -1.36 114.38 115.58 1m2m h ARG 47 Ca -0.00 -0.06 -0.05 0.00 -1.26 0.00 0.00 59.98 58.61 1m2m h ARG 47 Cb 0.93 -0.21 -0.01 0.00 -1.65 0.00 0.00 29.97 29.03 1m2m h ARG 47 CO -0.00 0.62 -0.24 0.00 0.56 0.00 0.00 179.97 180.91 1m2m h ALA 48 N 1.56 1.54 -0.02 0.04 0.00 -1.36 -2.81 119.26 118.20 1m2m h ALA 48 Ca 0.51 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 55.21 1m2m h ALA 48 Cb 0.55 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.30 1m2m h ALA 48 CO -0.28 0.30 -0.26 1.04 0.00 0.00 0.00 179.25 180.04 1m2m n GLN 49 N -4.15 1.71 -1.64 0.00 1.13 -0.71 -5.00 117.38 108.71 1m2m n GLN 49 Ca -0.02 -1.41 -0.43 0.00 -1.94 0.00 0.00 57.00 53.20 1m2m n GLN 49 Cb 0.30 -1.47 -0.01 0.00 0.11 0.00 0.00 30.24 29.17 1m2m n GLN 49 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1m2m n ALA 50 N 0.58 0.44 -0.98 -1.58 0.00 -0.59 -2.49 120.51 115.89 1m2m n ALA 50 Ca 0.11 0.35 0.00 0.00 0.00 0.00 0.00 53.44 53.91 1m2m n ALA 50 Cb 0.53 -2.12 0.00 0.00 0.00 0.00 0.00 19.45 17.85 1m2m n ALA 50 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1m2m n GLY 51 N 1.04 0.51 0.51 0.00 0.00 0.26 -4.72 105.19 102.79 1m2m n GLY 51 Ca 0.08 -0.04 -0.02 0.00 0.00 0.00 0.00 46.02 46.04 1m2m n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1m2m n GLY 52 N -2.98 2.77 3.61 -0.02 0.00 -1.04 -3.69 105.19 103.84 1m2m n GLY 52 Ca 0.00 -1.34 -0.42 0.00 0.00 0.00 0.00 46.02 44.26 1m2m n GLY 52 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1m2m s ASP 53 N -1.32 6.65 -0.12 1.61 3.68 -1.26 -0.78 116.67 125.13 1m2m s ASP 53 Ca 0.04 0.62 0.15 0.00 2.13 0.00 0.00 52.55 55.48 1m2m s ASP 53 Cb -0.00 -2.41 0.38 0.00 -1.45 0.00 0.00 42.92 39.43 1m2m s ASP 53 CO 0.03 -0.64 1.28 0.00 0.13 0.00 0.00 175.17 175.96 1m2m n ALA 54 N 6.27 2.57 -0.23 3.66 0.00 -0.27 -4.78 120.51 127.74 1m2m n ALA 54 Ca 0.04 -2.08 0.03 0.00 0.00 0.00 0.00 53.44 51.43 1m2m n ALA 54 Cb 0.48 -0.51 0.15 0.00 0.00 0.00 0.00 19.45 19.57 1m2m n ALA 54 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1m2m h THR 55 N 1.17 0.60 -0.12 0.00 2.02 -1.90 -0.90 112.91 113.79 1m2m h THR 55 Ca 0.00 -0.10 -0.01 0.00 0.77 0.00 0.00 66.41 67.07 1m2m h THR 55 Cb 1.12 0.28 -0.00 0.00 -1.74 0.00 0.00 68.15 67.80 1m2m h THR 55 CO 0.11 0.05 0.03 0.00 0.37 0.00 0.00 175.52 176.08 1m2m h ALA 56 N 1.54 0.15 -0.66 6.16 0.00 -1.93 -1.63 119.26 122.89 1m2m h ALA 56 Ca 0.37 -0.13 -0.02 0.00 0.00 0.00 0.00 54.91 55.13 1m2m h ALA 56 Cb 0.57 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.29 1m2m h ALA 56 CO -0.44 -0.23 0.34 -0.91 0.00 0.00 0.00 179.25 178.01 1m2m h ASN 57 N -0.01 0.82 -0.15 0.00 4.21 -1.84 0.17 115.58 118.79 1m2m h ASN 57 Ca 0.04 -0.07 -0.01 0.00 1.21 0.00 0.00 56.30 57.46 1m2m h ASN 57 Cb 0.23 -0.21 -0.01 0.00 -1.12 0.00 0.00 38.32 37.22 1m2m h ASN 57 CO -0.00 0.68 0.05 0.15 -1.29 0.00 0.00 177.43 177.02 1m2m h PHE 58 N 0.92 0.24 -0.05 1.19 3.57 -1.02 -3.04 116.94 118.76 1m2m h PHE 58 Ca 0.23 -0.02 -0.13 0.00 3.53 0.00 0.00 57.97 61.58 1m2m h PHE 58 Cb 0.06 -0.07 -0.01 0.00 2.79 0.00 0.00 35.95 38.72 1m2m h PHE 58 CO 0.01 0.34 -0.57 0.93 -2.23 0.00 0.00 178.31 176.79 1m2m h GLU 59 N 0.07 0.16 0.00 1.11 4.39 -0.95 -3.16 114.58 116.20 1m2m h GLU 59 Ca 0.05 -0.10 -0.03 0.00 0.34 0.00 0.00 59.36 59.62 1m2m h GLU 59 Cb 0.21 0.01 -0.00 0.00 -0.10 0.00 0.00 28.75 28.87 1m2m h GLU 59 CO -0.00 0.69 -0.13 0.00 -1.16 0.00 0.00 179.01 178.41 1m2m h ALA 60 N 1.29 1.56 0.00 3.43 0.00 -0.56 -2.36 119.26 122.62 1m2m h ALA 60 Ca -0.00 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.79 1m2m h ALA 60 Cb 1.04 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.81 1m2m h ALA 60 CO 0.08 0.16 -0.52 -0.39 0.00 0.00 0.00 179.25 178.58 1m2m h VAL 61 N 0.00 0.00 -4.12 0.00 -1.51 -1.50 -3.49 116.25 105.63 1m2m h VAL 61 Ca -0.00 -0.79 -0.07 0.00 -1.23 0.00 0.00 66.70 64.61 1m2m h VAL 61 Cb 0.26 1.50 0.05 0.00 -2.13 0.00 0.00 31.29 30.98 1m2m h VAL 61 CO 0.02 0.00 -0.23 0.61 -1.23 0.00 0.00 177.57 176.73 1m2m n GLY 62 N 1.22 -0.33 3.76 5.19 0.00 -0.89 -5.01 105.19 109.13 1m2m n GLY 62 Ca 0.03 0.12 -0.37 0.00 0.00 0.00 0.00 46.02 45.80 1m2m n GLY 62 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1m2m s HIS 63 N -3.11 2.59 1.11 1.61 3.76 -1.26 -5.03 115.29 114.97 1m2m s HIS 63 Ca 0.12 1.49 -0.18 0.00 -0.15 0.00 0.00 55.06 56.35 1m2m s HIS 63 Cb -0.02 -3.49 0.25 0.00 1.11 0.00 0.00 32.58 30.43 1m2m s HIS 63 CO 0.35 -2.01 1.18 -1.54 -0.85 0.00 0.00 174.74 171.86 1m2m s SER 64 N -1.38 1.77 0.14 1.40 1.04 -1.26 -4.84 113.70 110.57 1m2m s SER 64 Ca 0.70 0.53 -0.11 0.00 0.48 0.00 0.00 55.95 57.55 1m2m s SER 64 Cb -0.31 -0.72 -0.03 0.00 0.10 0.00 0.00 66.02 65.06 1m2m s SER 64 CO 0.36 -3.59 1.50 0.74 0.98 0.00 0.00 173.24 173.24 1m2m h THR 65 N -2.22 1.27 -0.74 2.02 2.02 -1.99 -2.21 112.91 111.06 1m2m h THR 65 Ca -0.45 -1.45 0.01 0.00 0.77 0.00 0.00 66.41 65.29 1m2m h THR 65 Cb 1.28 1.28 -0.04 0.00 -1.74 0.00 0.00 68.15 68.93 1m2m h THR 65 CO 0.37 0.49 0.49 0.44 0.37 0.00 0.00 175.52 177.67 1m2m h ASP 66 N 0.77 0.83 -0.32 4.18 3.32 -1.99 0.11 116.42 123.32 1m2m h ASP 66 Ca 0.08 -0.02 -0.02 0.00 0.02 0.00 0.00 57.03 57.10 1m2m h ASP 66 Cb 0.87 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 40.20 1m2m h ASP 66 CO 0.08 0.60 0.14 0.00 -1.72 0.00 0.00 179.24 178.33 1m2m h ALA 67 N 1.28 0.42 -0.75 3.45 0.00 -1.89 -1.10 119.26 120.67 1m2m h ALA 67 Ca 0.28 -0.12 -0.06 0.00 0.00 0.00 0.00 54.91 55.00 1m2m h ALA 67 Cb -0.09 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.54 1m2m h ALA 67 CO -0.07 0.01 0.23 0.00 0.00 0.00 0.00 179.25 179.42 1m2m h ARG 68 N 0.38 1.16 -0.42 0.00 3.08 -0.98 -0.39 114.38 117.21 1m2m h ARG 68 Ca 0.11 -0.25 -0.02 0.00 0.07 0.00 0.00 59.98 59.88 1m2m h ARG 68 Cb 0.17 -0.17 -0.02 0.00 0.08 0.00 0.00 29.97 30.03 1m2m h ARG 68 CO -0.01 0.99 0.16 0.93 -1.07 0.00 0.00 179.97 180.97 1m2m h GLU 69 N 1.11 0.63 -0.71 0.04 5.08 -0.61 -2.76 114.58 117.35 1m2m h GLU 69 Ca 0.24 -0.12 -0.04 0.00 -1.00 0.00 0.00 59.36 58.45 1m2m h GLU 69 Cb 0.31 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.43 1m2m h GLU 69 CO -0.01 0.59 0.30 1.25 -1.00 0.00 0.00 179.01 180.14 1m2m h LEU 70 N 0.53 0.96 -1.77 1.33 5.85 -0.89 -2.76 115.31 118.57 1m2m h LEU 70 Ca 0.14 -0.13 0.16 0.00 0.84 0.00 0.00 57.88 58.88 1m2m h LEU 70 Cb 0.20 -0.25 -0.04 0.00 0.37 0.00 0.00 40.66 40.94 1m2m h LEU 70 CO -0.01 0.84 0.46 0.77 -0.34 0.00 0.00 178.44 180.16 1m2m h SER 71 N 1.03 0.22 -0.69 1.25 4.64 -0.77 -2.22 113.55 117.00 1m2m h SER 71 Ca 0.24 0.01 0.09 0.00 -0.47 0.00 0.00 61.79 61.66 1m2m h SER 71 Cb 0.18 -0.03 -0.04 0.00 -0.31 0.00 0.00 62.40 62.19 1m2m h SER 71 CO -0.02 0.11 0.46 0.11 -0.87 0.00 0.00 176.83 176.61 1m2m h LYS 72 N 0.23 0.59 0.00 4.77 1.57 -1.47 -1.55 116.57 120.71 1m2m h LYS 72 Ca 0.33 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 59.07 1m2m h LYS 72 Cb 0.95 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 33.13 1m2m h LYS 72 CO -0.07 0.39 0.00 1.79 -0.57 0.00 0.00 179.45 181.00 1m2m h THR 73 N 0.61 0.00 -0.14 -0.16 1.35 -1.57 -2.37 112.91 110.63 1m2m h THR 73 Ca 0.31 -0.15 0.00 0.00 -0.55 0.00 0.00 66.41 66.02 1m2m h THR 73 Cb 0.42 0.86 0.00 0.00 -1.73 0.00 0.00 68.15 67.70 1m2m h THR 73 CO -0.10 0.00 0.00 0.49 -0.25 0.00 0.00 175.52 175.66 1m2m n PHE 74 N -2.48 0.16 -2.32 4.73 3.72 -0.58 -4.94 117.46 115.75 1m2m n PHE 74 Ca -0.00 -0.08 -0.42 0.00 -0.05 0.00 0.00 57.45 56.90 1m2m n PHE 74 Cb 0.14 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.65 1m2m n PHE 74 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 176.76 177.13 1m2m s ILE 75 N -1.84 3.70 0.00 4.37 1.01 -0.90 -1.65 121.20 125.89 1m2m s ILE 75 Ca 0.34 1.24 0.00 0.00 0.00 0.00 0.00 60.65 62.23 1m2m s ILE 75 Cb 0.20 -3.79 0.00 0.00 0.01 0.00 0.00 42.46 38.88 1m2m s ILE 75 CO 0.31 0.11 0.42 2.30 0.00 0.00 0.00 174.94 178.07 1m2m n ILE 76 N 3.76 0.00 -3.89 2.92 -5.35 -0.29 -4.94 119.36 111.57 1m2m n ILE 76 Ca 0.09 -0.48 0.00 0.00 -0.27 0.00 0.00 62.75 62.09 1m2m n ILE 76 Cb 0.45 1.03 0.00 0.00 -1.74 0.00 0.00 39.64 39.38 1m2m n ILE 76 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1m2m n GLY 77 N 0.13 -1.18 3.31 3.28 0.00 -1.24 -4.78 105.19 104.71 1m2m n GLY 77 Ca 0.00 -1.16 -0.17 0.00 0.00 0.00 0.00 46.02 44.70 1m2m n GLY 77 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1m2m s GLU 78 N -1.78 1.25 0.09 1.61 2.02 0.25 -0.77 118.70 121.37 1m2m s GLU 78 Ca 0.00 -1.56 -0.31 0.00 0.02 0.00 0.00 54.97 53.12 1m2m s GLU 78 Cb 0.00 -0.87 -0.07 0.00 0.10 0.00 0.00 34.13 33.29 1m2m s GLU 78 CO 0.00 0.09 1.33 -1.17 0.02 0.00 0.00 175.26 175.53 1m2m s LEU 79 N -3.27 4.37 0.17 1.80 2.96 0.32 -0.85 118.68 124.17 1m2m s LEU 79 Ca 0.22 2.22 -0.33 0.00 -0.22 0.00 0.00 54.13 56.01 1m2m s LEU 79 Cb 0.02 -3.58 -0.15 0.00 0.50 0.00 0.00 46.19 42.97 1m2m s LEU 79 CO 0.05 -0.60 1.32 1.57 -1.32 0.00 0.00 176.35 177.37 1m2m n HIS 80 N 4.00 1.69 -0.34 5.38 -0.00 0.13 -4.80 115.22 121.28 1m2m n HIS 80 Ca 0.11 0.55 0.20 0.00 -0.00 0.00 0.00 57.72 58.58 1m2m n HIS 80 Cb 0.44 -2.37 0.44 0.00 -0.00 0.00 0.00 29.99 28.50 1m2m n HIS 80 CO 0.00 0.00 0.00 -1.35 -0.00 0.00 0.00 176.34 174.99 1m2m h PRO 81 N 4.21 0.47 0.00 1.57 0.11 -1.91 0.18 132.00 136.63 1m2m h PRO 81 Ca -0.45 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1m2m h PRO 81 Cb 1.31 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 32.32 1m2m h PRO 81 CO 0.76 0.31 0.00 -0.25 -0.21 0.00 0.00 178.00 178.61 1m2m n ASP 82 N -4.80 0.14 -0.54 -2.05 8.00 -1.26 -2.37 116.55 113.66 1m2m n ASP 82 Ca 0.27 0.53 0.10 0.00 0.71 0.00 0.00 54.79 56.41 1m2m n ASP 82 Cb 0.83 -0.56 0.01 0.00 -0.02 0.00 0.00 41.12 41.38 1m2m n ASP 82 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 1m2m n ASP 83 N -1.65 2.09 0.00 -2.24 8.00 0.05 -5.15 116.55 117.65 1m2m n ASP 83 Ca 0.03 -1.55 0.15 0.00 0.71 0.00 0.00 54.79 54.14 1m2m n ASP 83 Cb 0.18 0.39 0.90 0.00 -0.02 0.00 0.00 41.12 42.57 1m2m n ASP 83 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35