#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1u9m s VAL 4 N 0.00 0.06 -0.22 0.00 0.11 -1.26 -5.14 120.40 113.95 1u9m s VAL 4 Ca 0.00 -0.50 -0.06 0.00 -2.93 0.00 0.00 61.98 58.49 1u9m s VAL 4 Cb 0.00 -0.72 -0.03 0.00 -1.53 0.00 0.00 36.38 34.11 1u9m s VAL 4 CO 0.00 -0.27 0.03 -0.75 -3.33 0.00 0.00 175.10 170.77 1u9m s LYS 5 N -1.64 3.64 -0.14 1.54 2.20 -1.26 -5.05 119.74 119.03 1u9m s LYS 5 Ca -0.11 -0.50 -0.07 0.00 -0.36 0.00 0.00 55.97 54.93 1u9m s LYS 5 Cb -0.04 -3.17 -0.04 0.00 -1.51 0.00 0.00 37.83 33.07 1u9m s LYS 5 CO 0.03 -0.06 0.09 0.71 -0.36 0.00 0.00 175.35 175.76 1u9m s TYR 6 N 1.21 3.39 -0.03 4.03 2.02 -1.26 -1.59 117.35 125.12 1u9m s TYR 6 Ca 0.04 0.31 0.05 0.00 -0.37 0.00 0.00 57.07 57.10 1u9m s TYR 6 Cb -0.14 -1.98 -0.03 0.00 -0.40 0.00 0.00 41.96 39.41 1u9m s TYR 6 CO 0.02 0.46 -0.16 0.71 -1.57 0.00 0.00 175.55 175.01 1u9m s TYR 7 N -0.41 2.64 0.44 2.71 1.51 -0.22 -4.83 117.35 119.20 1u9m s TYR 7 Ca 0.10 -0.20 -0.07 0.00 -1.01 0.00 0.00 57.07 55.90 1u9m s TYR 7 Cb -0.12 -1.59 -0.05 0.00 -0.11 0.00 0.00 41.96 40.09 1u9m s TYR 7 CO 0.02 0.17 0.76 0.95 -1.11 0.00 0.00 175.55 176.34 1u9m s THR 8 N -0.75 4.88 0.23 -0.71 -4.23 -1.26 -0.10 115.64 113.70 1u9m s THR 8 Ca 0.12 0.31 -0.07 0.00 -1.18 0.00 0.00 61.69 60.87 1u9m s THR 8 Cb -0.11 -3.82 0.18 0.00 1.34 0.00 0.00 72.50 70.09 1u9m s THR 8 CO 0.01 -0.71 1.81 0.25 -0.54 0.00 0.00 174.62 175.44 1u9m h LEU 9 N 0.64 0.60 -1.09 4.79 6.46 -1.95 -2.62 115.31 122.15 1u9m h LEU 9 Ca -0.47 0.04 0.12 0.00 -0.12 0.00 0.00 57.88 57.45 1u9m h LEU 9 Cb 1.20 -0.08 -0.08 0.00 -0.73 0.00 0.00 40.66 40.97 1u9m h LEU 9 CO 0.63 0.37 0.62 -0.08 -0.62 0.00 0.00 178.44 179.35 1u9m h GLU 10 N 0.74 0.89 0.00 1.25 4.22 -1.97 -2.30 114.58 117.40 1u9m h GLU 10 Ca 0.34 -0.05 -0.12 0.00 0.08 0.00 0.00 59.36 59.61 1u9m h GLU 10 Cb 0.26 -0.20 -0.02 0.00 0.50 0.00 0.00 28.75 29.29 1u9m h GLU 10 CO -0.21 0.59 -0.77 1.05 -2.18 0.00 0.00 179.01 177.48 1u9m h GLU 11 N 0.92 0.00 -0.07 1.92 4.11 -1.87 -3.28 114.58 116.30 1u9m h GLU 11 Ca 0.48 0.00 -0.12 0.00 0.07 0.00 0.00 59.36 59.79 1u9m h GLU 11 Cb 0.54 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.78 1u9m h GLU 11 CO -0.25 0.41 -0.49 0.82 0.07 0.00 0.00 179.01 179.58 1u9m h ILE 12 N 0.00 1.35 0.00 -1.06 2.04 -1.20 -2.78 117.51 115.86 1u9m h ILE 12 Ca -0.05 -1.71 0.00 0.00 1.00 0.00 0.00 64.86 64.10 1u9m h ILE 12 Cb 1.42 1.83 0.00 0.00 -0.74 0.00 0.00 36.82 39.33 1u9m h ILE 12 CO 0.06 0.50 0.00 1.56 0.00 0.00 0.00 178.15 180.27 1u9m h GLN 13 N 0.15 0.00 -0.00 2.37 4.20 -1.51 -1.98 115.11 118.34 1u9m h GLN 13 Ca 0.01 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.72 1u9m h GLN 13 Cb 0.92 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.70 1u9m h GLN 13 CO 0.07 0.00 -0.10 1.63 -0.67 0.00 0.00 178.83 179.77 1u9m n LYS 14 N -2.64 0.68 -3.46 1.46 5.02 -1.05 -4.30 118.16 113.87 1u9m n LYS 14 Ca -0.01 -0.21 -0.34 0.00 -2.02 0.00 0.00 58.31 55.73 1u9m n LYS 14 Cb 0.12 -1.50 -0.06 0.00 -0.02 0.00 0.00 35.03 33.57 1u9m n LYS 14 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1u9m n HIS 15 N -0.97 3.56 -0.19 2.13 8.25 -0.74 -4.74 115.22 122.51 1u9m n HIS 15 Ca 0.15 -3.84 0.00 0.00 -0.26 0.00 0.00 57.72 53.77 1u9m n HIS 15 Cb 0.27 -0.93 0.00 0.00 1.12 0.00 0.00 29.99 30.45 1u9m n HIS 15 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 1u9m n ASN 16 N 1.59 1.55 -4.90 0.41 2.04 -1.19 -1.80 115.26 112.97 1u9m n ASN 16 Ca 0.25 -1.75 -0.24 0.00 -0.44 0.00 0.00 54.58 52.41 1u9m n ASN 16 Cb 0.37 0.00 -0.01 0.00 -2.53 0.00 0.00 39.78 37.61 1u9m n ASN 16 CO 0.00 0.00 0.00 0.54 -0.44 0.00 0.00 177.26 177.36 1u9m s ASN 17 N -0.75 4.80 0.26 0.53 2.20 -1.20 -4.83 114.94 115.95 1u9m s ASN 17 Ca 0.00 -1.05 0.24 0.00 -0.94 0.00 0.00 52.86 51.11 1u9m s ASN 17 Cb 0.00 0.09 0.98 0.00 -2.00 0.00 0.00 41.25 40.32 1u9m s ASN 17 CO 0.00 -0.98 1.72 -0.24 -2.94 0.00 0.00 177.10 174.66 1u9m n SER 18 N -1.74 0.69 0.07 3.54 2.88 -1.26 -2.09 113.62 115.71 1u9m n SER 18 Ca 0.02 0.67 -0.12 0.00 -1.33 0.00 0.00 58.87 58.11 1u9m n SER 18 Cb 0.63 -0.81 -0.03 0.00 -0.75 0.00 0.00 64.21 63.25 1u9m n SER 18 CO 0.00 0.00 0.00 0.11 -1.23 0.00 0.00 175.04 173.92 1u9m h LYS 19 N 0.00 0.36 -1.27 -1.46 1.57 -1.96 -3.43 116.57 110.37 1u9m h LYS 19 Ca 0.00 -0.38 -0.00 0.00 -1.87 0.00 0.00 60.65 58.40 1u9m h LYS 19 Cb 0.38 0.10 -0.24 0.00 0.08 0.00 0.00 32.23 32.56 1u9m h LYS 19 CO 0.00 1.05 -0.36 0.45 -0.57 0.00 0.00 179.45 180.02 1u9m s SER 20 N -7.03 -0.90 -0.43 0.86 0.15 -0.89 -4.99 113.70 100.47 1u9m s SER 20 Ca -0.05 0.47 -0.10 0.00 0.70 0.00 0.00 55.95 56.97 1u9m s SER 20 Cb 0.09 1.80 0.08 0.00 -1.71 0.00 0.00 66.02 66.29 1u9m s SER 20 CO 0.85 -0.29 0.29 -0.89 1.20 0.00 0.00 173.24 174.41 1u9m s THR 21 N 2.75 4.35 0.10 6.45 2.01 -1.14 -3.17 115.64 127.00 1u9m s THR 21 Ca 0.16 -1.40 0.06 0.00 0.31 0.00 0.00 61.69 60.82 1u9m s THR 21 Cb -0.14 -3.68 -0.04 0.00 0.01 0.00 0.00 72.50 68.65 1u9m s THR 21 CO -0.22 -0.55 -0.06 0.26 -0.69 0.00 0.00 174.62 173.36 1u9m s TRP 22 N 1.44 2.84 0.19 4.92 0.52 -0.74 -0.56 118.94 127.55 1u9m s TRP 22 Ca 0.03 -0.10 -0.17 0.00 0.02 0.00 0.00 56.10 55.88 1u9m s TRP 22 Cb -0.24 -1.48 0.03 0.00 -1.15 0.00 0.00 33.47 30.64 1u9m s TRP 22 CO 0.02 0.45 0.51 -0.48 0.02 0.00 0.00 176.95 177.47 1u9m s LEU 23 N -2.24 0.10 -0.08 2.99 0.05 -0.82 -0.16 118.68 118.52 1u9m s LEU 23 Ca 0.23 -0.46 0.00 0.00 0.05 0.00 0.00 54.13 53.95 1u9m s LEU 23 Cb -0.11 2.11 -0.03 0.00 -2.05 0.00 0.00 46.19 46.11 1u9m s LEU 23 CO 0.15 -1.03 -0.07 -0.63 -0.55 0.00 0.00 176.35 174.22 1u9m s ILE 24 N -3.87 3.67 -0.18 1.48 1.01 0.39 -1.41 121.20 122.30 1u9m s ILE 24 Ca 0.09 -0.48 -0.02 0.00 0.00 0.00 0.00 60.65 60.24 1u9m s ILE 24 Cb -0.01 -2.52 0.05 0.00 0.01 0.00 0.00 42.46 40.00 1u9m s ILE 24 CO -0.04 0.58 0.00 -0.76 0.00 0.00 0.00 174.94 174.72 1u9m s LEU 25 N -0.55 1.39 0.00 2.97 1.43 -0.59 -0.77 118.68 122.56 1u9m s LEU 25 Ca 0.08 -0.75 0.00 0.00 -1.03 0.00 0.00 54.13 52.43 1u9m s LEU 25 Cb -0.12 -0.72 0.00 0.00 0.03 0.00 0.00 46.19 45.38 1u9m s LEU 25 CO 0.02 -0.26 0.00 1.41 0.23 0.00 0.00 176.35 177.75 1u9m n HIS 26 N 4.97 0.00 -0.17 0.29 8.25 -1.26 -1.37 115.22 125.94 1u9m n HIS 26 Ca -0.10 0.00 0.08 0.00 -0.26 0.00 0.00 57.72 57.44 1u9m n HIS 26 Cb 0.47 0.00 0.21 0.00 1.12 0.00 0.00 29.99 31.79 1u9m n HIS 26 CO 0.00 0.00 0.00 2.48 0.64 0.00 0.00 176.34 179.46 1u9m n TYR 27 N 13.27 0.62 -4.08 4.41 4.11 -1.26 -4.96 117.16 129.27 1u9m n TYR 27 Ca 0.00 -0.45 -0.30 0.00 -0.00 0.00 0.00 57.90 57.14 1u9m n TYR 27 Cb 0.00 -0.01 -0.07 0.00 -0.00 0.00 0.00 39.34 39.26 1u9m n TYR 27 CO 0.00 0.00 0.00 0.15 -0.00 0.00 0.00 176.86 177.01 1u9m s LYS 28 N -1.04 2.78 -0.17 -3.48 1.02 -0.47 -0.75 119.74 117.63 1u9m s LYS 28 Ca 0.33 -0.73 -0.04 0.00 0.02 0.00 0.00 55.97 55.55 1u9m s LYS 28 Cb 0.17 -2.67 -0.03 0.00 -0.52 0.00 0.00 37.83 34.79 1u9m s LYS 28 CO 0.23 0.56 -0.02 0.08 -0.92 0.00 0.00 175.35 175.28 1u9m s VAL 29 N -1.35 3.94 0.05 3.17 1.01 -0.55 -1.53 120.40 125.14 1u9m s VAL 29 Ca 0.28 -0.33 0.08 0.00 0.00 0.00 0.00 61.98 62.01 1u9m s VAL 29 Cb -0.12 -2.75 -0.03 0.00 0.00 0.00 0.00 36.38 33.48 1u9m s VAL 29 CO 0.20 0.47 -0.22 -0.31 0.00 0.00 0.00 175.10 175.24 1u9m s TYR 30 N 0.61 2.46 -0.34 5.22 1.51 -0.50 -0.89 117.35 125.42 1u9m s TYR 30 Ca -0.02 -0.32 -0.04 0.00 -1.01 0.00 0.00 57.07 55.69 1u9m s TYR 30 Cb -0.14 -1.41 0.06 0.00 -0.11 0.00 0.00 41.96 40.35 1u9m s TYR 30 CO 0.02 0.23 0.08 0.34 -1.11 0.00 0.00 175.55 175.11 1u9m s ASP 31 N -1.47 5.14 0.00 2.29 -1.08 -0.23 -1.94 116.67 119.38 1u9m s ASP 31 Ca 0.14 -1.35 0.17 0.00 -0.52 0.00 0.00 52.55 50.99 1u9m s ASP 31 Cb -0.10 -1.80 0.49 0.00 -1.46 0.00 0.00 42.92 40.05 1u9m s ASP 31 CO 0.05 -0.34 1.41 0.18 0.52 0.00 0.00 175.17 176.98 1u9m n LEU 32 N 4.70 3.49 -0.31 -1.34 4.77 0.28 -4.70 117.00 123.89 1u9m n LEU 32 Ca -0.11 -1.99 0.17 0.00 -0.03 0.00 0.00 56.01 54.05 1u9m n LEU 32 Cb 0.43 -0.37 0.35 0.00 -2.33 0.00 0.00 43.42 41.51 1u9m n LEU 32 CO 0.30 0.87 1.02 0.74 -1.33 0.00 0.00 177.39 178.99 1u9m h THR 33 N 3.29 0.35 -0.01 -5.08 2.02 -1.92 0.43 112.91 111.98 1u9m h THR 33 Ca 0.00 -0.10 0.00 0.00 0.77 0.00 0.00 66.41 67.08 1u9m h THR 33 Cb 0.87 0.03 0.00 0.00 -1.74 0.00 0.00 68.15 67.31 1u9m h THR 33 CO 0.00 0.05 -0.06 0.29 0.37 0.00 0.00 175.52 176.17 1u9m n LYS 34 N -5.13 1.45 -0.01 6.66 5.02 -1.26 -3.80 118.16 121.09 1u9m n LYS 34 Ca 0.25 -0.83 0.10 0.00 -2.02 0.00 0.00 58.31 55.81 1u9m n LYS 34 Cb 0.77 -1.48 -0.16 0.00 -0.02 0.00 0.00 35.03 34.14 1u9m n LYS 34 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 1u9m n PHE 35 N -0.05 0.00 -0.22 2.13 -0.00 0.14 -4.62 117.46 114.84 1u9m n PHE 35 Ca 0.17 0.00 -0.09 0.00 -0.00 0.00 0.00 57.45 57.53 1u9m n PHE 35 Cb 0.35 -0.43 -0.04 0.00 -0.00 0.00 0.00 39.48 39.36 1u9m n PHE 35 CO 0.00 0.00 0.00 -0.07 -0.00 0.00 0.00 176.76 176.69 1u9m h LEU 36 N 0.00 -1.58 -0.36 -2.13 3.38 -1.34 -0.61 115.31 112.67 1u9m h LEU 36 Ca 0.00 0.25 0.00 0.00 0.09 0.00 0.00 57.88 58.22 1u9m h LEU 36 Cb 0.91 0.71 0.00 0.00 0.09 0.00 0.00 40.66 42.37 1u9m h LEU 36 CO 0.00 -0.34 0.00 -0.62 0.09 0.00 0.00 178.44 177.57 1u9m n GLU 37 N -5.39 0.92 0.00 1.13 1.02 -1.26 -2.97 120.64 114.09 1u9m n GLU 37 Ca 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.15 1u9m n GLU 37 Cb 0.34 -1.17 0.00 0.00 -0.02 0.00 0.00 31.44 30.60 1u9m n GLU 37 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 1u9m n GLU 38 N -0.30 1.45 -1.87 3.49 1.02 -0.42 -5.04 120.64 118.97 1u9m n GLU 38 Ca 0.00 -0.08 -0.43 0.00 -0.02 0.00 0.00 57.16 56.63 1u9m n GLU 38 Cb 0.08 -0.40 -0.03 0.00 -0.02 0.00 0.00 31.44 31.07 1u9m n GLU 38 CO 0.00 0.00 0.00 -1.58 1.18 0.00 0.00 177.13 176.73 1u9m s HIS 39 N -0.23 1.66 0.66 -0.32 2.46 -0.37 -4.85 115.29 114.30 1u9m s HIS 39 Ca 0.00 0.18 0.33 0.00 0.47 0.00 0.00 55.06 56.04 1u9m s HIS 39 Cb 0.00 -4.04 1.79 0.00 -0.13 0.00 0.00 32.58 30.20 1u9m s HIS 39 CO 0.00 -4.11 2.01 -1.35 -2.47 0.00 0.00 174.74 168.83 1u9m h PRO 40 N 11.30 0.00 -0.34 2.88 0.11 -1.91 0.26 132.00 144.30 1u9m h PRO 40 Ca -0.41 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.70 1u9m h PRO 40 Cb 1.20 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.31 1u9m h PRO 40 CO 0.97 0.00 0.00 0.41 -0.21 0.00 0.00 178.00 179.17 1u9m n GLY 41 N -1.20 0.74 0.00 -0.55 0.00 -1.26 -5.03 105.19 97.87 1u9m n GLY 41 Ca -0.02 -0.43 0.00 0.00 0.00 0.00 0.00 46.02 45.57 1u9m n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1u9m n GLY 42 N 1.14 -1.93 0.07 -0.02 0.00 0.92 -4.55 105.19 100.81 1u9m n GLY 42 Ca 0.14 -1.47 0.12 0.00 0.00 0.00 0.00 46.02 44.81 1u9m n GLY 42 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1u9m n GLU 43 N -1.27 0.28 -0.08 1.61 0.28 -1.25 -4.06 120.64 116.15 1u9m n GLU 43 Ca 0.00 0.10 -0.10 0.00 -0.16 0.00 0.00 57.16 57.00 1u9m n GLU 43 Cb 0.00 -1.69 -0.02 0.00 1.43 0.00 0.00 31.44 31.15 1u9m n GLU 43 CO 0.00 0.00 0.00 0.93 -0.16 0.00 0.00 177.13 177.90 1u9m h GLU 44 N 0.00 0.37 -0.27 3.44 4.39 -1.91 -1.51 114.58 119.09 1u9m h GLU 44 Ca 0.00 -0.04 -0.06 0.00 0.34 0.00 0.00 59.36 59.61 1u9m h GLU 44 Cb 0.74 -0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 29.30 1u9m h GLU 44 CO 0.00 0.30 -0.07 -0.24 -1.16 0.00 0.00 179.01 177.83 1u9m h VAL 45 N 0.34 1.20 -0.24 3.13 3.04 -1.80 -2.69 116.25 119.22 1u9m h VAL 45 Ca 0.10 -0.85 -0.19 0.00 -1.01 0.00 0.00 66.70 64.75 1u9m h VAL 45 Cb 0.03 1.08 0.00 0.00 -2.01 0.00 0.00 31.29 30.39 1u9m h VAL 45 CO -0.02 0.28 -0.61 -0.07 -1.01 0.00 0.00 177.57 176.14 1u9m h LEU 46 N 0.40 0.91 -0.55 3.16 3.38 -1.68 -3.23 115.31 117.70 1u9m h LEU 46 Ca 0.08 -0.52 0.05 0.00 0.09 0.00 0.00 57.88 57.58 1u9m h LEU 46 Cb 0.39 -0.26 -0.05 0.00 0.09 0.00 0.00 40.66 40.82 1u9m h LEU 46 CO 0.02 1.31 0.28 0.03 0.09 0.00 0.00 178.44 180.17 1u9m h ARG 47 N 0.60 0.52 0.00 1.13 2.47 -0.96 -0.59 114.38 117.55 1u9m h ARG 47 Ca -0.00 -0.03 -0.01 0.00 -1.26 0.00 0.00 59.98 58.67 1u9m h ARG 47 Cb 1.22 -0.12 -0.00 0.00 -1.65 0.00 0.00 29.97 29.42 1u9m h ARG 47 CO 0.13 0.35 -0.05 0.93 0.56 0.00 0.00 179.97 181.89 1u9m h GLU 48 N 0.54 0.00 -0.01 0.04 5.08 -1.53 -2.45 114.58 116.26 1u9m h GLU 48 Ca 0.25 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.61 1u9m h GLU 48 Cb 0.16 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.41 1u9m h GLU 48 CO -0.17 0.05 -0.73 1.04 -1.00 0.00 0.00 179.01 178.20 1u9m n GLN 49 N -3.30 0.82 -1.73 2.33 1.13 -0.73 -4.98 117.38 110.91 1u9m n GLN 49 Ca -0.01 -0.40 -0.42 0.00 -1.94 0.00 0.00 57.00 54.22 1u9m n GLN 49 Cb 0.21 -1.43 -0.02 0.00 0.11 0.00 0.00 30.24 29.11 1u9m n GLN 49 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1u9m n ALA 50 N -0.87 2.30 -0.34 -1.58 0.00 -0.31 -2.76 120.51 116.96 1u9m n ALA 50 Ca 0.06 0.38 0.00 0.00 0.00 0.00 0.00 53.44 53.88 1u9m n ALA 50 Cb 0.36 -2.43 0.00 0.00 0.00 0.00 0.00 19.45 17.38 1u9m n ALA 50 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1u9m n GLY 51 N 2.25 0.74 0.00 0.00 0.00 0.77 -4.65 105.19 104.31 1u9m n GLY 51 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.11 1u9m n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1u9m n GLY 52 N -2.15 3.07 3.61 -0.02 0.00 -1.11 -3.63 105.19 104.96 1u9m n GLY 52 Ca 0.00 -1.13 -0.43 0.00 0.00 0.00 0.00 46.02 44.46 1u9m n GLY 52 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1u9m s ASP 53 N 0.00 6.72 -0.13 1.61 3.68 -1.26 -0.46 116.67 126.83 1u9m s ASP 53 Ca 0.00 0.67 0.15 0.00 2.13 0.00 0.00 52.55 55.50 1u9m s ASP 53 Cb 0.00 -2.48 0.49 0.00 -1.45 0.00 0.00 42.92 39.48 1u9m s ASP 53 CO 0.00 -0.86 1.39 0.00 0.13 0.00 0.00 175.17 175.84 1u9m n ALA 54 N 6.79 2.81 0.06 3.66 0.00 0.05 -4.79 120.51 129.09 1u9m n ALA 54 Ca 0.08 -1.98 -0.15 0.00 0.00 0.00 0.00 53.44 51.40 1u9m n ALA 54 Cb 0.48 -0.66 -0.08 0.00 0.00 0.00 0.00 19.45 19.19 1u9m n ALA 54 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1u9m h THR 55 N 1.98 0.08 -0.29 0.00 2.02 -1.91 0.13 112.91 114.93 1u9m h THR 55 Ca 0.00 0.00 0.05 0.00 0.77 0.00 0.00 66.41 67.23 1u9m h THR 55 Cb 1.28 0.08 -0.04 0.00 -1.74 0.00 0.00 68.15 67.73 1u9m h THR 55 CO 0.17 0.00 0.02 -0.33 0.37 0.00 0.00 175.52 175.76 1u9m h GLU 56 N -0.63 0.11 -0.49 6.66 5.08 -1.94 0.20 114.58 123.57 1u9m h GLU 56 Ca 0.03 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.39 1u9m h GLU 56 Cb 0.69 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.89 1u9m h GLU 56 CO -0.33 0.08 0.32 -0.91 -1.00 0.00 0.00 179.01 177.16 1u9m h ASN 57 N 0.12 0.57 -0.80 1.42 -0.26 -1.87 0.33 115.58 115.09 1u9m h ASN 57 Ca 0.14 -0.03 -0.00 0.00 -0.56 0.00 0.00 56.30 55.85 1u9m h ASN 57 Cb 0.17 -0.14 -0.04 0.00 -1.06 0.00 0.00 38.32 37.24 1u9m h ASN 57 CO -0.21 0.43 0.50 -0.25 -1.06 0.00 0.00 177.43 176.84 1u9m h TRP 58 N 0.66 1.04 -0.06 1.19 2.91 -0.55 -2.68 115.95 118.46 1u9m h TRP 58 Ca 0.18 0.01 -0.24 0.00 1.13 0.00 0.00 58.89 59.97 1u9m h TRP 58 Cb -0.05 -0.35 0.01 0.00 -0.51 0.00 0.00 29.16 28.26 1u9m h TRP 58 CO -0.04 0.68 -0.91 0.93 -1.03 0.00 0.00 178.44 178.08 1u9m h GLU 59 N 1.10 0.65 -0.23 2.65 5.08 -0.06 -3.34 114.58 120.43 1u9m h GLU 59 Ca 0.29 -0.62 -0.12 0.00 -1.00 0.00 0.00 59.36 57.91 1u9m h GLU 59 Cb -0.07 0.16 -0.01 0.00 0.50 0.00 0.00 28.75 29.32 1u9m h GLU 59 CO -0.06 1.23 -0.37 -0.44 -1.00 0.00 0.00 179.01 178.37 1u9m h ASP 60 N 0.40 0.54 0.11 1.42 3.32 -0.29 -3.25 116.42 118.67 1u9m h ASP 60 Ca -0.09 -0.23 -0.01 0.00 0.02 0.00 0.00 57.03 56.73 1u9m h ASP 60 Cb 1.54 -0.15 -0.00 0.00 0.22 0.00 0.00 39.33 40.94 1u9m h ASP 60 CO 0.17 0.86 -0.03 0.58 -1.72 0.00 0.00 179.24 179.11 1u9m h VAL 61 N 0.43 0.46 -1.72 -1.35 2.07 -1.60 -3.47 116.25 111.07 1u9m h VAL 61 Ca 0.04 -0.14 0.00 0.00 0.82 0.00 0.00 66.70 67.42 1u9m h VAL 61 Cb 0.85 1.10 0.00 0.00 -1.52 0.00 0.00 31.29 31.71 1u9m h VAL 61 CO 0.07 0.03 0.00 0.61 0.02 0.00 0.00 177.57 178.30 1u9m n GLY 62 N -1.11 0.59 3.78 2.17 0.00 -1.23 -5.06 105.19 104.33 1u9m n GLY 62 Ca -0.03 -0.38 -0.36 0.00 0.00 0.00 0.00 46.02 45.26 1u9m n GLY 62 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1u9m s HIS 63 N -2.58 2.90 0.83 1.61 3.76 -1.26 -5.04 115.29 115.52 1u9m s HIS 63 Ca 0.00 1.56 -0.12 0.00 -0.15 0.00 0.00 55.06 56.35 1u9m s HIS 63 Cb 0.00 -3.26 0.10 0.00 1.11 0.00 0.00 32.58 30.53 1u9m s HIS 63 CO 0.00 -1.27 1.19 -1.54 -0.85 0.00 0.00 174.74 172.27 1u9m s SER 64 N -1.61 4.28 0.22 1.40 1.04 -1.26 -4.86 113.70 112.91 1u9m s SER 64 Ca 0.66 0.75 -0.09 0.00 0.48 0.00 0.00 55.95 57.76 1u9m s SER 64 Cb -0.24 -1.21 0.21 0.00 0.10 0.00 0.00 66.02 64.87 1u9m s SER 64 CO 0.29 -2.05 1.88 0.74 0.98 0.00 0.00 173.24 175.08 1u9m h THR 65 N -1.16 1.17 -0.65 2.02 2.02 -1.99 -1.24 112.91 113.08 1u9m h THR 65 Ca -0.46 -0.36 0.07 0.00 0.77 0.00 0.00 66.41 66.43 1u9m h THR 65 Cb 1.32 0.02 -0.06 0.00 -1.74 0.00 0.00 68.15 67.69 1u9m h THR 65 CO 0.63 0.19 0.33 0.44 0.37 0.00 0.00 175.52 177.48 1u9m h ASP 66 N 1.06 0.45 -0.22 4.18 3.45 -1.99 -0.79 116.42 122.56 1u9m h ASP 66 Ca 0.31 0.05 -0.02 0.00 0.43 0.00 0.00 57.03 57.80 1u9m h ASP 66 Cb -0.06 -0.04 -0.01 0.00 -0.56 0.00 0.00 39.33 38.66 1u9m h ASP 66 CO -0.09 0.28 0.07 0.00 -1.57 0.00 0.00 179.24 177.94 1u9m h ALA 67 N 1.37 0.28 -0.37 3.45 0.00 -1.70 -0.90 119.26 121.39 1u9m h ALA 67 Ca 0.30 -0.13 0.04 0.00 0.00 0.00 0.00 54.91 55.13 1u9m h ALA 67 Cb 0.26 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 17.92 1u9m h ALA 67 CO -0.22 -0.10 0.13 0.00 0.00 0.00 0.00 179.25 179.06 1u9m h ARG 68 N 0.18 0.28 -0.34 0.00 3.08 -0.67 -0.55 114.38 116.36 1u9m h ARG 68 Ca 0.07 -0.02 -0.06 0.00 0.07 0.00 0.00 59.98 60.04 1u9m h ARG 68 Cb 0.21 -0.06 -0.02 0.00 0.08 0.00 0.00 29.97 30.19 1u9m h ARG 68 CO -0.00 0.18 -0.06 0.93 -1.07 0.00 0.00 179.97 179.95 1u9m h GLU 69 N 0.28 0.55 -0.13 0.04 5.08 -1.05 -2.66 114.58 116.70 1u9m h GLU 69 Ca 0.17 -0.14 -0.10 0.00 -1.00 0.00 0.00 59.36 58.29 1u9m h GLU 69 Cb 0.15 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.32 1u9m h GLU 69 CO -0.18 0.62 -0.35 1.25 -1.00 0.00 0.00 179.01 179.35 1u9m h LEU 70 N 0.52 0.28 -0.66 1.33 5.85 -0.37 -3.13 115.31 119.13 1u9m h LEU 70 Ca 0.10 -0.10 0.03 0.00 0.84 0.00 0.00 57.88 58.74 1u9m h LEU 70 Cb 0.43 -0.08 -0.04 0.00 0.37 0.00 0.00 40.66 41.34 1u9m h LEU 70 CO 0.02 0.62 0.41 0.77 -0.34 0.00 0.00 178.44 179.92 1u9m h SER 71 N 0.23 0.68 -0.95 1.25 4.64 -0.75 -2.69 113.55 115.96 1u9m h SER 71 Ca 0.03 -0.00 0.27 0.00 -0.47 0.00 0.00 61.79 61.62 1u9m h SER 71 Cb 0.74 -0.15 -0.04 0.00 -0.31 0.00 0.00 62.40 62.64 1u9m h SER 71 CO 0.06 0.47 0.88 0.11 -0.87 0.00 0.00 176.83 177.48 1u9m h LYS 72 N 0.81 0.00 0.00 4.77 1.57 -1.58 0.18 116.57 122.33 1u9m h LYS 72 Ca 0.26 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.04 1u9m h LYS 72 Cb 0.01 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.32 1u9m h LYS 72 CO -0.10 0.00 0.00 0.25 -0.57 0.00 0.00 179.45 179.03 1u9m n THR 73 N -3.71 0.62 0.58 -0.16 -2.24 -1.02 -3.09 114.28 105.26 1u9m n THR 73 Ca 0.20 0.15 0.08 0.00 -2.27 0.00 0.00 64.05 62.22 1u9m n THR 73 Cb 1.19 -0.82 0.09 0.00 -2.10 0.00 0.00 70.33 68.68 1u9m n THR 73 CO 0.00 0.00 0.00 0.49 -0.57 0.00 0.00 175.07 174.99 1u9m n PHE 74 N -1.46 0.08 -2.09 4.78 3.72 0.64 -5.00 117.46 118.13 1u9m n PHE 74 Ca 0.06 -0.06 -0.41 0.00 -0.05 0.00 0.00 57.45 56.99 1u9m n PHE 74 Cb 0.21 -0.00 -0.02 0.00 -0.94 0.00 0.00 39.48 38.73 1u9m n PHE 74 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 176.76 177.13 1u9m s ILE 75 N -1.33 2.74 0.00 4.37 1.01 -1.18 -1.07 121.20 125.74 1u9m s ILE 75 Ca 0.21 0.69 0.00 0.00 0.00 0.00 0.00 60.65 61.55 1u9m s ILE 75 Cb 0.14 -3.44 0.00 0.00 0.01 0.00 0.00 42.46 39.17 1u9m s ILE 75 CO 0.21 0.14 0.15 2.30 0.00 0.00 0.00 174.94 177.75 1u9m n ILE 76 N 1.38 0.00 -3.46 2.92 -5.35 -0.07 -4.89 119.36 109.89 1u9m n ILE 76 Ca 0.02 -0.22 0.00 0.00 -0.27 0.00 0.00 62.75 62.29 1u9m n ILE 76 Cb 0.41 1.40 0.00 0.00 -1.74 0.00 0.00 39.64 39.72 1u9m n ILE 76 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1u9m n GLY 77 N 0.12 -0.80 3.16 3.28 0.00 -1.20 -4.84 105.19 104.91 1u9m n GLY 77 Ca 0.00 -0.89 -0.14 0.00 0.00 0.00 0.00 46.02 44.99 1u9m n GLY 77 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1u9m s GLU 78 N -0.93 0.80 0.31 1.61 2.02 -0.62 -1.48 118.70 120.41 1u9m s GLU 78 Ca 0.00 -1.10 -0.29 0.00 0.02 0.00 0.00 54.97 53.60 1u9m s GLU 78 Cb 0.00 -0.49 -0.10 0.00 0.10 0.00 0.00 34.13 33.64 1u9m s GLU 78 CO 0.00 0.08 1.16 -1.17 0.02 0.00 0.00 175.26 175.35 1u9m s LEU 79 N -2.32 4.47 0.34 1.80 2.96 0.07 -1.05 118.68 124.95 1u9m s LEU 79 Ca 0.03 2.39 -0.29 0.00 -0.22 0.00 0.00 54.13 56.04 1u9m s LEU 79 Cb -0.04 -3.69 -0.11 0.00 0.50 0.00 0.00 46.19 42.85 1u9m s LEU 79 CO -0.00 -0.32 1.54 -2.28 -1.32 0.00 0.00 176.35 173.97 1u9m s HIS 80 N -1.20 2.65 0.41 5.38 5.65 0.85 -4.74 115.29 124.29 1u9m s HIS 80 Ca 0.47 1.00 0.18 0.00 0.25 0.00 0.00 55.06 56.96 1u9m s HIS 80 Cb -0.34 -4.05 1.10 0.00 -1.18 0.00 0.00 32.58 28.12 1u9m s HIS 80 CO 0.44 -3.27 1.82 -1.35 -0.65 0.00 0.00 174.74 171.73 1u9m h PRO 81 N 3.80 0.38 0.00 2.88 0.11 -1.92 0.25 132.00 137.50 1u9m h PRO 81 Ca -0.49 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.59 1u9m h PRO 81 Cb 1.23 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 32.25 1u9m h PRO 81 CO 0.71 0.25 0.00 -0.25 -0.21 0.00 0.00 178.00 178.50 1u9m n ASP 82 N -4.54 0.00 -0.04 -2.05 8.00 -1.26 -2.07 116.55 114.59 1u9m n ASP 82 Ca 0.22 -0.19 0.01 0.00 0.71 0.00 0.00 54.79 55.53 1u9m n ASP 82 Cb 0.79 -0.13 0.00 0.00 -0.02 0.00 0.00 41.12 41.75 1u9m n ASP 82 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 1u9m n ASP 83 N -1.13 0.87 0.00 -2.24 8.00 0.07 -5.09 116.55 117.02 1u9m n ASP 83 Ca 0.09 -0.93 0.15 0.00 0.71 0.00 0.00 54.79 54.81 1u9m n ASP 83 Cb 0.08 0.23 0.91 0.00 -0.02 0.00 0.00 41.12 42.31 1u9m n ASP 83 CO 0.00 0.00 0.00 0.54 -0.39 0.00 0.00 177.20 177.35