#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1b5a s LYS 2 N 0.00 0.71 -0.29 -0.67 1.02 -1.26 -5.11 119.74 114.15 1b5a s LYS 2 Ca 0.00 -0.42 -0.39 0.00 0.02 0.00 0.00 55.97 55.17 1b5a s LYS 2 Cb 0.00 0.22 -0.15 0.00 -0.52 0.00 0.00 37.83 37.38 1b5a s LYS 2 CO 0.00 -0.33 1.82 -0.25 -0.92 0.00 0.00 175.35 175.67 1b5a n ASP 3 N -0.74 2.38 -4.81 2.83 9.92 -1.26 -4.91 116.55 119.97 1b5a n ASP 3 Ca -0.05 0.99 -0.29 0.00 -0.53 0.00 0.00 54.79 54.91 1b5a n ASP 3 Cb 0.61 -1.16 0.11 0.00 -0.64 0.00 0.00 41.12 40.04 1b5a n ASP 3 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 1b5a s VAL 4 N 4.09 2.38 0.08 2.53 0.11 -1.26 -5.07 120.40 123.26 1b5a s VAL 4 Ca 1.00 0.12 0.05 0.00 -2.93 0.00 0.00 61.98 60.22 1b5a s VAL 4 Cb -1.04 -2.91 -0.04 0.00 -1.53 0.00 0.00 36.38 30.86 1b5a s VAL 4 CO 0.63 -0.16 -0.01 -0.54 -3.33 0.00 0.00 175.10 171.70 1b5a s LYS 5 N -5.28 2.54 -0.75 1.54 3.01 -1.26 -4.95 119.74 114.58 1b5a s LYS 5 Ca 0.62 -0.83 -0.17 0.00 -1.01 0.00 0.00 55.97 54.58 1b5a s LYS 5 Cb -0.14 -2.54 0.15 0.00 -1.01 0.00 0.00 37.83 34.29 1b5a s LYS 5 CO 0.53 0.54 0.82 0.71 0.51 0.00 0.00 175.35 178.46 1b5a s TYR 6 N -1.29 3.29 0.39 3.18 2.02 -1.25 -0.73 117.35 122.96 1b5a s TYR 6 Ca 0.25 -1.42 -0.24 0.00 -0.37 0.00 0.00 57.07 55.29 1b5a s TYR 6 Cb -0.12 -4.01 -0.09 0.00 -0.40 0.00 0.00 41.96 37.34 1b5a s TYR 6 CO 0.17 -1.23 1.01 0.71 -1.57 0.00 0.00 175.55 174.64 1b5a s TYR 7 N 1.83 3.36 0.19 2.71 1.51 0.43 -4.61 117.35 122.75 1b5a s TYR 7 Ca 0.18 1.67 0.10 0.00 -1.01 0.00 0.00 57.07 58.01 1b5a s TYR 7 Cb -0.15 -3.04 -0.04 0.00 -0.11 0.00 0.00 41.96 38.61 1b5a s TYR 7 CO -0.03 -0.38 -0.18 0.95 -1.11 0.00 0.00 175.55 174.81 1b5a s THR 8 N -1.73 2.72 0.14 -0.71 -4.23 -1.26 -1.00 115.64 109.57 1b5a s THR 8 Ca 0.57 -1.86 -0.14 0.00 -1.18 0.00 0.00 61.69 59.08 1b5a s THR 8 Cb -0.19 -2.32 0.01 0.00 1.34 0.00 0.00 72.50 71.34 1b5a s THR 8 CO 0.24 -0.11 1.63 -0.07 -0.54 0.00 0.00 174.62 175.77 1b5a h LEU 9 N 3.09 0.72 -1.28 4.79 4.07 -1.97 -0.29 115.31 124.45 1b5a h LEU 9 Ca -0.47 -0.25 0.30 0.00 0.08 0.00 0.00 57.88 57.54 1b5a h LEU 9 Cb 1.21 -0.19 -0.11 0.00 1.08 0.00 0.00 40.66 42.64 1b5a h LEU 9 CO 0.50 0.79 0.68 -0.08 -1.08 0.00 0.00 178.44 179.26 1b5a h GLU 10 N 0.62 0.34 0.00 1.13 4.81 -1.98 1.09 114.58 120.58 1b5a h GLU 10 Ca 0.14 -0.02 -0.00 0.00 -0.13 0.00 0.00 59.36 59.35 1b5a h GLU 10 Cb 0.37 -0.08 -0.00 0.00 0.63 0.00 0.00 28.75 29.68 1b5a h GLU 10 CO 0.01 0.22 -0.14 1.49 -0.73 0.00 0.00 179.01 179.87 1b5a h GLU 11 N 0.35 0.00 -0.92 1.92 4.57 -1.87 -3.36 114.58 115.28 1b5a h GLU 11 Ca 0.66 0.00 0.26 0.00 -1.18 0.00 0.00 59.36 59.10 1b5a h GLU 11 Cb 1.70 0.00 -0.15 0.00 -0.16 0.00 0.00 28.75 30.14 1b5a h GLU 11 CO -0.39 0.00 0.32 0.82 -1.18 0.00 0.00 179.01 178.59 1b5a h ILE 12 N -1.00 0.30 -1.45 2.32 2.04 -0.43 0.89 117.51 120.18 1b5a h ILE 12 Ca -0.00 -0.08 0.47 0.00 1.00 0.00 0.00 64.86 66.25 1b5a h ILE 12 Cb 0.14 0.04 -0.12 0.00 -0.74 0.00 0.00 36.82 36.14 1b5a h ILE 12 CO -0.00 0.04 0.96 1.56 0.00 0.00 0.00 178.15 180.72 1b5a h GLN 13 N 0.23 0.05 0.83 2.37 4.20 0.11 0.36 115.11 123.26 1b5a h GLN 13 Ca 0.61 -0.00 -0.04 0.00 0.06 0.00 0.00 58.65 59.27 1b5a h GLN 13 Cb 1.28 -0.01 0.01 0.00 0.30 0.00 0.00 27.48 29.05 1b5a h GLN 13 CO -0.65 0.03 -0.40 0.87 -0.67 0.00 0.00 178.83 178.01 1b5a h LYS 14 N 0.05 -1.08 -4.41 1.46 1.79 0.66 -3.24 116.57 111.80 1b5a h LYS 14 Ca 0.85 0.07 -0.66 0.00 -2.18 0.00 0.00 60.65 58.73 1b5a h LYS 14 Cb 2.84 0.25 -0.00 0.00 -1.58 0.00 0.00 32.23 33.73 1b5a h LYS 14 CO -0.34 -0.72 2.59 0.72 -1.08 0.00 0.00 179.45 180.62 1b5a n HIS 15 N -5.03 2.83 -1.55 -1.35 8.25 0.12 -4.43 115.22 114.06 1b5a n HIS 15 Ca -0.14 -2.37 0.05 0.00 -0.26 0.00 0.00 57.72 55.00 1b5a n HIS 15 Cb 0.44 -2.19 0.21 0.00 1.12 0.00 0.00 29.99 29.57 1b5a n HIS 15 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1b5a n LYS 16 N 6.77 1.61 -4.39 -0.41 4.81 -1.15 -3.36 118.16 122.04 1b5a n LYS 16 Ca 0.50 -3.25 -0.20 0.00 -0.87 0.00 0.00 58.31 54.49 1b5a n LYS 16 Cb 0.41 -1.64 -0.10 0.00 0.02 0.00 0.00 35.03 33.72 1b5a n LYS 16 CO 0.00 0.00 0.00 0.16 1.17 0.00 0.00 177.40 178.73 1b5a s ASP 17 N -3.14 2.69 0.21 3.14 -4.77 -1.09 -4.88 116.67 108.82 1b5a s ASP 17 Ca 0.38 -1.10 -0.20 0.00 -3.30 0.00 0.00 52.55 48.34 1b5a s ASP 17 Cb 0.37 -0.16 0.17 0.00 -1.09 0.00 0.00 42.92 42.21 1b5a s ASP 17 CO -0.06 -0.25 1.57 0.77 0.70 0.00 0.00 175.17 177.91 1b5a h SER 18 N 2.41 -1.30 -0.84 2.11 4.64 -1.98 0.58 113.55 119.16 1b5a h SER 18 Ca -0.39 0.27 0.24 0.00 -0.47 0.00 0.00 61.79 61.43 1b5a h SER 18 Cb 1.23 0.66 -0.16 0.00 -0.31 0.00 0.00 62.40 63.83 1b5a h SER 18 CO 0.64 -0.30 0.03 0.29 -0.87 0.00 0.00 176.83 176.63 1b5a n LYS 19 N -5.45 -0.07 -3.34 4.77 5.02 -1.26 -3.67 118.16 114.16 1b5a n LYS 19 Ca 0.07 1.26 -0.12 0.00 -2.02 0.00 0.00 58.31 57.50 1b5a n LYS 19 Cb 0.37 -2.01 -0.07 0.00 -0.02 0.00 0.00 35.03 33.30 1b5a n LYS 19 CO 0.00 0.00 0.00 -1.12 -0.52 0.00 0.00 177.40 175.76 1b5a s SER 20 N -4.99 0.78 -0.15 4.39 0.01 0.20 -4.98 113.70 108.96 1b5a s SER 20 Ca -0.11 -0.45 -0.03 0.00 1.31 0.00 0.00 55.95 56.68 1b5a s SER 20 Cb 0.25 0.92 -0.03 0.00 0.21 0.00 0.00 66.02 67.37 1b5a s SER 20 CO 0.66 -0.36 -0.05 0.28 0.41 0.00 0.00 173.24 174.18 1b5a s THR 21 N 2.49 3.77 0.36 1.44 -1.32 -0.76 -2.68 115.64 118.94 1b5a s THR 21 Ca 0.10 -0.41 0.09 0.00 -1.21 0.00 0.00 61.69 60.26 1b5a s THR 21 Cb -0.13 -2.64 -0.07 0.00 -1.51 0.00 0.00 72.50 68.16 1b5a s THR 21 CO -0.30 0.51 -0.05 0.26 -2.21 0.00 0.00 174.62 172.83 1b5a s TRP 22 N 0.27 2.46 -0.29 9.09 0.51 -1.21 -3.89 118.94 125.87 1b5a s TRP 22 Ca -0.04 -0.54 -0.15 0.00 -2.12 0.00 0.00 56.10 53.25 1b5a s TRP 22 Cb -0.14 -1.52 0.10 0.00 -0.81 0.00 0.00 33.47 31.10 1b5a s TRP 22 CO 0.03 0.52 0.71 0.54 -0.51 0.00 0.00 176.95 178.24 1b5a s VAL 23 N -2.63 -0.25 0.24 4.03 0.11 -1.22 0.92 120.40 121.60 1b5a s VAL 23 Ca 0.34 0.00 -0.18 0.00 -2.93 0.00 0.00 61.98 59.21 1b5a s VAL 23 Cb 0.04 -1.00 -0.08 0.00 -1.53 0.00 0.00 36.38 33.81 1b5a s VAL 23 CO 0.17 0.00 0.71 -0.51 -3.33 0.00 0.00 175.10 172.14 1b5a s ILE 24 N 1.94 4.62 -0.30 7.04 2.07 -1.11 -2.64 121.20 132.82 1b5a s ILE 24 Ca -0.09 1.16 -0.15 0.00 -1.41 0.00 0.00 60.65 60.17 1b5a s ILE 24 Cb -0.07 -3.79 0.15 0.00 0.13 0.00 0.00 42.46 38.88 1b5a s ILE 24 CO -0.19 0.12 0.91 -1.48 -1.91 0.00 0.00 174.94 172.39 1b5a s LEU 25 N -2.20 -0.67 -1.12 8.50 2.34 -0.05 -3.53 118.68 121.94 1b5a s LEU 25 Ca 0.45 0.98 -0.05 0.00 0.06 0.00 0.00 54.13 55.57 1b5a s LEU 25 Cb -0.15 1.84 -0.04 0.00 -0.56 0.00 0.00 46.19 47.28 1b5a s LEU 25 CO 0.20 -0.14 0.92 1.57 -1.06 0.00 0.00 176.35 177.84 1b5a n HIS 26 N 4.60 -2.31 -4.39 3.48 -0.00 -1.26 -2.17 115.22 113.16 1b5a n HIS 26 Ca -0.13 0.86 -0.35 0.00 -0.00 0.00 0.00 57.72 58.09 1b5a n HIS 26 Cb 0.54 -4.40 -0.09 0.00 -0.00 0.00 0.00 29.99 26.04 1b5a n HIS 26 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 1b5a n HIS 27 N -3.63 -1.23 -3.64 1.57 -0.00 -1.26 -4.89 115.22 102.14 1b5a n HIS 27 Ca -0.15 0.64 -0.05 0.00 -0.00 0.00 0.00 57.72 58.15 1b5a n HIS 27 Cb 0.64 -2.50 -0.06 0.00 -0.00 0.00 0.00 29.99 28.07 1b5a n HIS 27 CO 0.00 0.00 0.00 0.15 -0.00 0.00 0.00 176.34 176.49 1b5a s LYS 28 N -7.34 0.66 0.16 1.57 1.02 -0.92 -4.12 119.74 110.76 1b5a s LYS 28 Ca 0.28 1.25 -0.10 0.00 0.02 0.00 0.00 55.97 57.42 1b5a s LYS 28 Cb -0.16 0.32 -0.06 0.00 -0.52 0.00 0.00 37.83 37.41 1b5a s LYS 28 CO 1.01 -0.16 0.48 0.54 -0.92 0.00 0.00 175.35 176.30 1b5a s VAL 29 N 1.94 5.01 0.06 3.17 0.11 -1.06 -0.88 120.40 128.75 1b5a s VAL 29 Ca -0.09 0.45 0.02 0.00 -2.93 0.00 0.00 61.98 59.42 1b5a s VAL 29 Cb -0.07 -3.65 -0.03 0.00 -1.53 0.00 0.00 36.38 31.10 1b5a s VAL 29 CO -0.19 0.10 -0.07 -0.31 -3.33 0.00 0.00 175.10 171.30 1b5a s TYR 30 N -1.61 0.69 -0.23 1.54 2.02 -1.08 -3.77 117.35 114.91 1b5a s TYR 30 Ca 0.41 -0.69 -0.06 0.00 -0.37 0.00 0.00 57.07 56.35 1b5a s TYR 30 Cb -0.13 -0.42 -0.03 0.00 -0.40 0.00 0.00 41.96 40.99 1b5a s TYR 30 CO 0.21 -0.14 0.03 0.34 -1.57 0.00 0.00 175.55 174.42 1b5a s ASP 31 N -2.18 4.95 -0.04 2.29 2.15 -0.76 -3.42 116.67 119.66 1b5a s ASP 31 Ca -0.02 -0.22 0.06 0.00 0.43 0.00 0.00 52.55 52.81 1b5a s ASP 31 Cb -0.03 -1.87 0.09 0.00 -0.30 0.00 0.00 42.92 40.81 1b5a s ASP 31 CO -0.02 0.01 0.98 0.00 -0.17 0.00 0.00 175.17 175.96 1b5a n LEU 32 N 4.63 1.63 -0.22 -1.34 -0.00 -1.25 -4.70 117.00 115.74 1b5a n LEU 32 Ca -0.17 -1.96 0.02 0.00 -0.00 0.00 0.00 56.01 53.90 1b5a n LEU 32 Cb 0.51 -0.14 0.13 0.00 -0.00 0.00 0.00 43.42 43.92 1b5a n LEU 32 CO 0.31 0.47 0.86 0.74 -0.00 0.00 0.00 177.39 179.77 1b5a h THR 33 N 1.13 0.48 0.00 1.47 2.02 -1.91 0.66 112.91 116.77 1b5a h THR 33 Ca 0.00 -0.05 0.00 0.00 0.77 0.00 0.00 66.41 67.13 1b5a h THR 33 Cb 0.82 0.32 0.00 0.00 -1.74 0.00 0.00 68.15 67.55 1b5a h THR 33 CO 0.00 0.03 0.00 0.50 0.37 0.00 0.00 175.52 176.42 1b5a h LYS 34 N 0.15 0.00 -0.86 6.66 3.11 -1.94 -3.11 116.57 120.58 1b5a h LYS 34 Ca 0.35 0.00 -0.18 0.00 -2.81 0.00 0.00 60.65 58.01 1b5a h LYS 34 Cb 0.59 0.00 -0.11 0.00 -1.00 0.00 0.00 32.23 31.71 1b5a h LYS 34 CO -0.54 0.00 0.23 0.34 -2.81 0.00 0.00 179.45 176.67 1b5a n PHE 35 N -3.04 1.75 -0.04 1.91 7.35 0.21 -4.22 117.46 121.38 1b5a n PHE 35 Ca 0.04 -0.96 -0.15 0.00 -0.76 0.00 0.00 57.45 55.62 1b5a n PHE 35 Cb 0.52 -0.56 -0.12 0.00 0.35 0.00 0.00 39.48 39.67 1b5a n PHE 35 CO 0.00 0.00 0.00 -0.07 -0.76 0.00 0.00 176.76 175.93 1b5a h LEU 36 N 1.82 0.09 -2.18 -2.13 3.38 -0.95 -2.36 115.31 112.98 1b5a h LEU 36 Ca 0.22 -0.89 0.00 0.00 0.09 0.00 0.00 57.88 57.31 1b5a h LEU 36 Cb 1.90 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 42.62 1b5a h LEU 36 CO 0.55 0.97 0.00 1.21 0.09 0.00 0.00 178.44 181.25 1b5a n GLU 37 N -4.58 2.81 0.00 1.13 2.13 -1.26 -3.43 120.64 117.45 1b5a n GLU 37 Ca -0.10 -1.47 0.00 0.00 0.66 0.00 0.00 57.16 56.25 1b5a n GLU 37 Cb 0.49 -1.85 0.00 0.00 0.27 0.00 0.00 31.44 30.35 1b5a n GLU 37 CO 0.00 0.00 0.00 0.39 -0.41 0.00 0.00 177.13 177.11 1b5a n GLU 38 N 0.30 1.14 -2.38 5.31 4.71 -1.22 -5.02 120.64 123.47 1b5a n GLU 38 Ca 0.13 0.00 -0.42 0.00 -0.01 0.00 0.00 57.16 56.86 1b5a n GLU 38 Cb 0.69 -0.92 -0.03 0.00 -1.01 0.00 0.00 31.44 30.17 1b5a n GLU 38 CO 0.00 0.00 0.00 -1.58 0.09 0.00 0.00 177.13 175.64 1b5a s HIS 39 N -1.68 3.17 -0.54 -0.32 2.46 -0.89 -4.87 115.29 112.62 1b5a s HIS 39 Ca 0.00 1.13 0.00 0.00 0.47 0.00 0.00 55.06 56.66 1b5a s HIS 39 Cb 0.00 -3.49 0.00 0.00 -0.13 0.00 0.00 32.58 28.96 1b5a s HIS 39 CO 0.00 -1.61 0.55 -0.35 -2.47 0.00 0.00 174.74 170.86 1b5a n PRO 40 N 4.88 0.75 -0.02 2.88 -0.04 -1.26 -2.46 135.00 139.73 1b5a n PRO 40 Ca 0.11 0.00 -0.02 0.00 -0.04 0.00 0.00 63.50 63.55 1b5a n PRO 40 Cb 0.45 -1.26 -0.04 0.00 -0.04 0.00 0.00 33.50 32.62 1b5a n PRO 40 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1b5a n GLY 41 N 0.36 -0.24 0.00 0.55 0.00 -1.26 -5.14 105.19 99.46 1b5a n GLY 41 Ca 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.94 1b5a n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1b5a n GLY 42 N 2.69 0.60 0.73 -0.02 0.00 -1.03 -4.78 105.19 103.39 1b5a n GLY 42 Ca -0.08 -2.17 -0.05 0.00 0.00 0.00 0.00 46.02 43.73 1b5a n GLY 42 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1b5a n GLU 43 N 0.00 0.18 0.32 1.61 2.13 -1.26 -4.52 120.64 119.10 1b5a n GLU 43 Ca 0.00 0.07 0.19 0.00 0.66 0.00 0.00 57.16 58.08 1b5a n GLU 43 Cb 0.00 -0.81 1.00 0.00 0.27 0.00 0.00 31.44 31.90 1b5a n GLU 43 CO 0.00 0.00 0.00 0.93 -0.41 0.00 0.00 177.13 177.65 1b5a h GLU 44 N -0.32 0.00 -0.22 5.31 5.08 -1.95 0.80 114.58 123.28 1b5a h GLU 44 Ca -0.06 0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.23 1b5a h GLU 44 Cb 0.55 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.80 1b5a h GLU 44 CO -0.04 0.00 -0.14 -0.24 -1.00 0.00 0.00 179.01 177.60 1b5a h VAL 45 N 0.00 1.31 -0.05 3.13 3.04 -1.86 -0.06 116.25 121.76 1b5a h VAL 45 Ca 0.01 -1.23 -0.01 0.00 -1.01 0.00 0.00 66.70 64.46 1b5a h VAL 45 Cb 0.36 1.64 -0.00 0.00 -2.01 0.00 0.00 31.29 31.29 1b5a h VAL 45 CO -0.00 0.38 -0.01 -0.07 -1.01 0.00 0.00 177.57 176.86 1b5a h LEU 46 N 0.18 0.08 -0.31 3.16 3.38 -1.10 -3.13 115.31 117.57 1b5a h LEU 46 Ca 0.05 -0.35 0.06 0.00 0.09 0.00 0.00 57.88 57.72 1b5a h LEU 46 Cb 0.65 -0.02 -0.06 0.00 0.09 0.00 0.00 40.66 41.31 1b5a h LEU 46 CO 0.04 0.42 -0.09 0.03 0.09 0.00 0.00 178.44 178.93 1b5a h ARG 47 N -0.25 -0.02 -1.33 1.13 3.08 -1.35 0.88 114.38 116.52 1b5a h ARG 47 Ca 0.01 0.00 0.40 0.00 0.07 0.00 0.00 59.98 60.46 1b5a h ARG 47 Cb 0.38 0.00 -0.09 0.00 0.08 0.00 0.00 29.97 30.34 1b5a h ARG 47 CO 0.00 -0.01 0.90 1.49 -1.07 0.00 0.00 179.97 181.29 1b5a h GLU 48 N -0.02 0.12 -1.31 0.04 4.22 -0.95 0.49 114.58 117.16 1b5a h GLU 48 Ca 0.15 -0.01 -0.58 0.00 0.08 0.00 0.00 59.36 59.00 1b5a h GLU 48 Cb 0.25 -0.03 -0.42 0.00 0.50 0.00 0.00 28.75 29.05 1b5a h GLU 48 CO -0.33 0.08 -0.75 1.04 -2.18 0.00 0.00 179.01 176.86 1b5a n GLN 49 N -4.42 3.48 -3.41 1.92 1.13 0.22 -5.05 117.38 111.25 1b5a n GLN 49 Ca 0.33 -4.42 -0.36 0.00 -1.94 0.00 0.00 57.00 50.61 1b5a n GLN 49 Cb 1.35 -2.26 -0.06 0.00 0.11 0.00 0.00 30.24 29.39 1b5a n GLN 49 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1b5a s ALA 50 N -3.56 3.63 -1.35 -1.58 0.00 0.17 -4.25 121.76 114.83 1b5a s ALA 50 Ca 0.49 -0.17 -0.08 0.00 0.00 0.00 0.00 51.96 52.20 1b5a s ALA 50 Cb 0.40 -2.47 0.00 0.00 0.00 0.00 0.00 23.12 21.06 1b5a s ALA 50 CO -0.13 0.47 0.47 0.41 0.00 0.00 0.00 175.76 176.98 1b5a n GLY 51 N 1.18 -0.43 3.83 0.00 0.00 0.26 -4.92 105.19 105.10 1b5a n GLY 51 Ca -0.08 0.24 -0.07 0.00 0.00 0.00 0.00 46.02 46.11 1b5a n GLY 51 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1b5a s GLY 52 N -4.10 0.18 -0.31 -0.02 0.00 -1.26 -4.69 107.32 97.12 1b5a s GLY 52 Ca 0.15 -0.50 -0.27 0.00 0.00 0.00 0.00 44.72 44.10 1b5a s GLY 52 CO 0.91 0.40 0.96 0.51 0.00 0.00 0.00 173.10 175.87 1b5a s ASP 53 N -3.11 6.83 -0.15 1.64 -4.77 -1.26 -2.74 116.67 113.11 1b5a s ASP 53 Ca 0.16 0.91 0.15 0.00 -3.30 0.00 0.00 52.55 50.47 1b5a s ASP 53 Cb -0.04 -2.49 0.41 0.00 -1.09 0.00 0.00 42.92 39.70 1b5a s ASP 53 CO 0.08 -0.76 1.20 0.00 0.70 0.00 0.00 175.17 176.39 1b5a n ALA 54 N 6.57 3.21 0.33 2.11 0.00 -1.23 -4.83 120.51 126.68 1b5a n ALA 54 Ca 0.09 -2.97 -0.17 0.00 0.00 0.00 0.00 53.44 50.39 1b5a n ALA 54 Cb 0.47 -0.46 -0.09 0.00 0.00 0.00 0.00 19.45 19.38 1b5a n ALA 54 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1b5a h THR 55 N 2.68 0.37 -0.31 0.00 2.02 -1.90 0.66 112.91 116.43 1b5a h THR 55 Ca -0.06 0.00 -0.09 0.00 0.77 0.00 0.00 66.41 67.03 1b5a h THR 55 Cb 1.25 0.37 -0.02 0.00 -1.74 0.00 0.00 68.15 68.01 1b5a h THR 55 CO 0.03 0.00 -0.19 1.05 0.37 0.00 0.00 175.52 176.78 1b5a h GLU 56 N -0.83 0.58 0.00 6.66 4.11 -1.96 0.74 114.58 123.87 1b5a h GLU 56 Ca -0.08 -0.20 -0.01 0.00 0.07 0.00 0.00 59.36 59.14 1b5a h GLU 56 Cb 0.65 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.86 1b5a h GLU 56 CO 0.12 0.74 -0.03 -0.91 0.07 0.00 0.00 179.01 178.99 1b5a h ASN 57 N 0.52 0.00 0.00 3.06 4.21 -1.83 0.35 115.58 121.89 1b5a h ASN 57 Ca 0.08 0.00 -0.32 0.00 1.21 0.00 0.00 56.30 57.27 1b5a h ASN 57 Cb 0.62 0.00 -0.05 0.00 -1.12 0.00 0.00 38.32 37.77 1b5a h ASN 57 CO 0.04 0.03 -1.76 0.33 -1.29 0.00 0.00 177.43 174.79 1b5a n PHE 58 N -3.15 0.65 0.34 1.19 -0.00 0.23 -4.22 117.46 112.50 1b5a n PHE 58 Ca 0.00 0.27 0.15 0.00 -0.00 0.00 0.00 57.45 57.88 1b5a n PHE 58 Cb 0.32 -1.07 0.57 0.00 -0.00 0.00 0.00 39.48 39.30 1b5a n PHE 58 CO 0.00 0.00 0.00 1.49 -0.00 0.00 0.00 176.76 178.25 1b5a h GLU 59 N -0.96 0.00 -0.41 -4.13 4.22 0.46 -3.08 114.58 110.68 1b5a h GLU 59 Ca -0.48 0.00 0.08 0.00 0.08 0.00 0.00 59.36 59.04 1b5a h GLU 59 Cb 1.44 0.00 -0.07 0.00 0.50 0.00 0.00 28.75 30.62 1b5a h GLU 59 CO -0.28 0.00 -0.06 -0.44 -2.18 0.00 0.00 179.01 176.05 1b5a h ASP 60 N 0.00 -0.30 -0.26 1.04 5.19 -0.48 0.66 116.42 122.26 1b5a h ASP 60 Ca 0.00 0.11 0.00 0.00 -0.62 0.00 0.00 57.03 56.52 1b5a h ASP 60 Cb 0.49 0.22 0.00 0.00 0.18 0.00 0.00 39.33 40.22 1b5a h ASP 60 CO 0.00 -0.11 0.00 0.55 -3.12 0.00 0.00 179.24 176.56 1b5a n VAL 61 N -5.27 0.84 -3.98 -1.35 3.14 -1.17 -4.91 118.33 105.62 1b5a n VAL 61 Ca 0.03 -0.51 -0.39 0.00 -2.96 0.00 0.00 64.34 60.51 1b5a n VAL 61 Cb 0.22 -0.16 0.01 0.00 -1.06 0.00 0.00 33.84 32.86 1b5a n VAL 61 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1b5a n GLY 62 N 0.55 -0.99 2.84 7.55 0.00 0.23 -4.65 105.19 110.72 1b5a n GLY 62 Ca 0.11 0.42 -0.45 0.00 0.00 0.00 0.00 46.02 46.10 1b5a n GLY 62 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1b5a n HIS 63 N -4.16 0.15 -1.64 1.61 8.25 -1.22 -4.80 115.22 113.41 1b5a n HIS 63 Ca -0.19 0.84 -0.37 0.00 -0.26 0.00 0.00 57.72 57.75 1b5a n HIS 63 Cb 0.60 -1.67 0.07 0.00 1.12 0.00 0.00 29.99 30.11 1b5a n HIS 63 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 1b5a n SER 64 N 1.39 1.69 -0.34 0.41 2.88 -1.26 -4.77 113.62 113.62 1b5a n SER 64 Ca 0.16 0.80 0.14 0.00 -1.33 0.00 0.00 58.87 58.63 1b5a n SER 64 Cb 0.12 -1.52 0.35 0.00 -0.75 0.00 0.00 64.21 62.41 1b5a n SER 64 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1b5a h THR 65 N 0.35 0.69 -0.10 2.46 1.03 -2.00 0.91 112.91 116.25 1b5a h THR 65 Ca -0.50 -0.24 0.03 0.00 -0.01 0.00 0.00 66.41 65.68 1b5a h THR 65 Cb 1.34 -0.08 -0.00 0.00 -1.07 0.00 0.00 68.15 68.33 1b5a h THR 65 CO 0.52 0.13 0.08 -2.24 -0.01 0.00 0.00 175.52 174.00 1b5a h ASP 66 N 0.71 0.00 0.09 0.00 3.04 -2.00 0.91 116.42 119.17 1b5a h ASP 66 Ca 0.57 0.00 -0.18 0.00 -3.24 0.00 0.00 57.03 54.18 1b5a h ASP 66 Cb 0.96 0.00 -0.00 0.00 -1.04 0.00 0.00 39.33 39.25 1b5a h ASP 66 CO -0.36 0.00 -0.68 0.00 -2.04 0.00 0.00 179.24 176.16 1b5a h ALA 67 N 1.94 0.57 0.00 4.15 0.00 0.52 0.14 119.26 126.57 1b5a h ALA 67 Ca 0.05 -0.57 -0.02 0.00 0.00 0.00 0.00 54.91 54.37 1b5a h ALA 67 Cb 0.21 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.93 1b5a h ALA 67 CO -0.00 0.72 -0.08 0.00 0.00 0.00 0.00 179.25 179.90 1b5a h ARG 68 N 0.39 0.00 0.01 0.00 3.08 -0.35 -1.92 114.38 115.58 1b5a h ARG 68 Ca -0.02 0.00 -0.34 0.00 0.07 0.00 0.00 59.98 59.69 1b5a h ARG 68 Cb 1.25 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 31.24 1b5a h ARG 68 CO 0.13 0.08 -2.07 0.39 -1.07 0.00 0.00 179.97 177.42 1b5a n GLU 69 N -3.62 0.67 -0.14 0.04 1.02 -0.96 -4.24 120.64 113.39 1b5a n GLU 69 Ca -0.02 0.15 -0.07 0.00 -0.02 0.00 0.00 57.16 57.20 1b5a n GLU 69 Cb 0.19 -1.65 0.02 0.00 -0.02 0.00 0.00 31.44 29.98 1b5a n GLU 69 CO 0.00 0.00 0.00 1.25 1.18 0.00 0.00 177.13 179.56 1b5a h LEU 70 N 0.00 0.42 -0.66 -4.62 5.85 -0.09 -2.13 115.31 114.09 1b5a h LEU 70 Ca -0.43 0.00 0.14 0.00 0.84 0.00 0.00 57.88 58.43 1b5a h LEU 70 Cb 2.12 -0.09 -0.10 0.00 0.37 0.00 0.00 40.66 42.96 1b5a h LEU 70 CO 0.05 0.30 0.07 0.28 -0.34 0.00 0.00 178.44 178.80 1b5a h SER 71 N 0.53 -0.15 -0.90 1.25 0.02 -1.55 0.10 113.55 112.84 1b5a h SER 71 Ca 0.18 0.15 0.20 0.00 -0.84 0.00 0.00 61.79 61.48 1b5a h SER 71 Cb 0.01 0.24 -0.17 0.00 0.14 0.00 0.00 62.40 62.62 1b5a h SER 71 CO -0.08 -0.08 -0.13 0.50 -1.14 0.00 0.00 176.83 175.90 1b5a h LYS 72 N 0.18 0.02 0.43 3.45 3.64 -1.56 0.26 116.57 122.99 1b5a h LYS 72 Ca 0.35 -0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.71 1b5a h LYS 72 Cb 0.58 -0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.40 1b5a h LYS 72 CO -0.51 0.01 -0.21 1.15 -2.27 0.00 0.00 179.45 177.62 1b5a h THR 73 N 0.02 0.58 -0.21 1.00 2.02 -0.82 -2.89 112.91 112.60 1b5a h THR 73 Ca 0.47 -0.07 -0.24 0.00 0.77 0.00 0.00 66.41 67.34 1b5a h THR 73 Cb 0.80 0.61 -0.09 0.00 -1.74 0.00 0.00 68.15 67.74 1b5a h THR 73 CO -0.89 0.01 -0.20 -1.22 0.37 0.00 0.00 175.52 173.59 1b5a n TYR 74 N -5.32 0.33 -3.04 3.16 4.01 0.82 -4.90 117.16 112.22 1b5a n TYR 74 Ca -0.11 -1.56 -0.25 0.00 -0.16 0.00 0.00 57.90 55.82 1b5a n TYR 74 Cb 0.26 -1.48 -0.00 0.00 -0.31 0.00 0.00 39.34 37.80 1b5a n TYR 74 CO 0.00 0.00 0.00 -1.50 -0.46 0.00 0.00 176.86 174.90 1b5a s ILE 75 N 0.27 4.87 0.21 -0.72 2.07 -0.72 -1.82 121.20 125.36 1b5a s ILE 75 Ca 0.61 -0.21 0.00 0.00 -1.41 0.00 0.00 60.65 59.63 1b5a s ILE 75 Cb 0.31 -3.81 0.00 0.00 0.13 0.00 0.00 42.46 39.09 1b5a s ILE 75 CO -0.04 -0.64 0.00 0.00 -1.91 0.00 0.00 174.94 172.35 1b5a n ILE 76 N -2.01 0.23 -3.90 2.00 3.06 -1.25 -4.62 119.36 112.87 1b5a n ILE 76 Ca -0.02 0.08 -0.03 0.00 -2.50 0.00 0.00 62.75 60.28 1b5a n ILE 76 Cb 0.56 -0.74 0.02 0.00 0.54 0.00 0.00 39.64 40.02 1b5a n ILE 76 CO 0.00 0.00 0.00 -0.83 -2.50 0.00 0.00 176.55 173.22 1b5a s GLY 77 N -4.81 0.12 -0.03 4.50 0.00 -1.25 -4.79 107.32 101.06 1b5a s GLY 77 Ca 0.00 -0.35 -0.04 0.00 0.00 0.00 0.00 44.72 44.33 1b5a s GLY 77 CO 0.00 2.69 0.18 -1.83 0.00 0.00 0.00 173.10 174.14 1b5a s GLU 78 N -2.12 3.45 -0.09 2.90 -1.05 0.09 -2.56 118.70 119.32 1b5a s GLU 78 Ca 0.23 -0.28 -0.21 0.00 -0.15 0.00 0.00 54.97 54.56 1b5a s GLU 78 Cb -0.03 -3.11 -0.04 0.00 -0.44 0.00 0.00 34.13 30.51 1b5a s GLU 78 CO 0.05 0.69 0.60 -1.17 0.95 0.00 0.00 175.26 176.38 1b5a s LEU 79 N -1.77 4.30 0.36 1.83 1.98 -1.26 0.16 118.68 124.28 1b5a s LEU 79 Ca 0.25 1.02 -0.24 0.00 -2.89 0.00 0.00 54.13 52.27 1b5a s LEU 79 Cb -0.13 -2.90 -0.14 0.00 0.66 0.00 0.00 46.19 43.68 1b5a s LEU 79 CO 0.16 -0.06 0.56 1.57 -1.89 0.00 0.00 176.35 176.69 1b5a n HIS 80 N 3.71 -0.41 0.10 5.38 -0.00 -0.17 -4.80 115.22 119.03 1b5a n HIS 80 Ca -0.04 0.69 -0.04 0.00 -0.00 0.00 0.00 57.72 58.32 1b5a n HIS 80 Cb 0.51 -2.00 0.06 0.00 -0.00 0.00 0.00 29.99 28.56 1b5a n HIS 80 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 1b5a h PRO 81 N 0.97 0.05 -0.82 1.57 0.13 -1.95 -2.86 132.00 129.09 1b5a h PRO 81 Ca -0.38 -0.05 -0.08 0.00 -0.87 0.00 0.00 66.00 64.62 1b5a h PRO 81 Cb 1.40 0.01 -0.05 0.00 0.13 0.00 0.00 31.00 32.50 1b5a h PRO 81 CO 0.53 0.79 0.10 -3.47 -0.23 0.00 0.00 178.00 175.72 1b5a n ASP 82 N -3.66 3.67 -0.00 1.44 2.03 -1.26 -3.78 116.55 114.98 1b5a n ASP 82 Ca -0.01 -2.64 -0.00 0.00 0.52 0.00 0.00 54.79 52.65 1b5a n ASP 82 Cb 0.73 -0.63 -0.00 0.00 -0.72 0.00 0.00 41.12 40.50 1b5a n ASP 82 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 1b5a n ASP 83 N 0.15 3.52 -0.02 1.67 9.92 -1.10 -4.67 116.55 126.02 1b5a n ASP 83 Ca 0.21 -0.00 0.05 0.00 -0.53 0.00 0.00 54.79 54.52 1b5a n ASP 83 Cb 0.90 -0.00 0.44 0.00 -0.64 0.00 0.00 41.12 41.82 1b5a n ASP 83 CO 0.00 0.00 0.00 0.08 0.13 0.00 0.00 177.20 177.41 1b5a h ARG 84 N -0.00 0.52 -0.65 -1.24 0.11 -1.61 0.23 114.38 111.74 1b5a h ARG 84 Ca -0.00 -0.03 0.00 0.00 0.10 0.00 0.00 59.98 60.05 1b5a h ARG 84 Cb 1.01 -0.12 0.00 0.00 1.11 0.00 0.00 29.97 31.97 1b5a h ARG 84 CO -0.00 0.34 0.00 0.45 0.10 0.00 0.00 179.97 180.86 1b5a n SER 85 N -4.47 1.04 -0.10 0.08 2.88 -1.26 -3.05 113.62 108.74 1b5a n SER 85 Ca 0.04 -2.05 -0.13 0.00 -1.33 0.00 0.00 58.87 55.40 1b5a n SER 85 Cb 0.12 -0.35 -0.14 0.00 -0.75 0.00 0.00 64.21 63.08 1b5a n SER 85 CO 0.00 0.00 0.00 1.17 -1.23 0.00 0.00 175.04 174.98 1b5a n LYS 86 N -0.07 0.67 -4.05 -1.46 4.81 0.81 -4.99 118.16 113.88 1b5a n LYS 86 Ca 0.02 0.09 -0.28 0.00 -0.87 0.00 0.00 58.31 57.27 1b5a n LYS 86 Cb 0.24 -1.55 -0.03 0.00 0.02 0.00 0.00 35.03 33.71 1b5a n LYS 86 CO 0.00 0.00 0.00 1.51 1.17 0.00 0.00 177.40 180.08 1b5a n ILE 87 N -3.00 -2.41 -1.26 3.15 0.13 -1.17 -4.60 119.36 110.19 1b5a n ILE 87 Ca -0.37 -0.38 -0.54 0.00 -1.10 0.00 0.00 62.75 60.36 1b5a n ILE 87 Cb 1.08 -2.30 -0.12 0.00 -0.84 0.00 0.00 39.64 37.47 1b5a n ILE 87 CO 0.00 0.00 0.00 0.00 2.80 0.00 0.00 176.55 179.35 1b5a n ALA 88 N -4.42 0.23 0.01 1.51 0.00 -1.26 -3.85 120.51 112.73 1b5a n ALA 88 Ca -0.22 0.09 0.00 0.00 0.00 0.00 0.00 53.44 53.31 1b5a n ALA 88 Cb 0.64 -2.06 0.00 0.00 0.00 0.00 0.00 19.45 18.03 1b5a n ALA 88 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1b5a n LYS 89 N 7.49 0.00 -0.88 0.00 4.76 -1.26 -4.99 118.16 123.27 1b5a n LYS 89 Ca 0.56 0.00 -0.21 0.00 -2.87 0.00 0.00 58.31 55.79 1b5a n LYS 89 Cb -0.02 0.00 -0.07 0.00 -1.84 0.00 0.00 35.03 33.10 1b5a n LYS 89 CO 0.00 0.00 0.00 -0.35 -1.37 0.00 0.00 177.40 175.68 1b5a n PRO 90 N -3.02 2.25 -1.19 1.97 -0.04 -1.25 -4.89 135.00 128.83 1b5a n PRO 90 Ca 0.00 -1.35 0.13 0.00 -0.04 0.00 0.00 63.50 62.25 1b5a n PRO 90 Cb 0.00 -2.30 -0.05 0.00 -0.04 0.00 0.00 33.50 31.11 1b5a n PRO 90 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1b5a n SER 91 N 3.39 -6.28 -0.04 3.54 7.64 -1.26 -4.89 113.62 115.72 1b5a n SER 91 Ca 0.48 0.73 -0.07 0.00 1.01 0.00 0.00 58.87 61.02 1b5a n SER 91 Cb 0.39 -3.80 -0.03 0.00 -1.01 0.00 0.00 64.21 59.76 1b5a n SER 91 CO 0.00 0.00 0.00 -1.84 -3.01 0.00 0.00 175.04 170.19 1b5a n GLU 92 N -3.65 0.16 -0.02 1.43 0.28 -1.26 -4.94 120.64 112.63 1b5a n GLU 92 Ca -0.03 0.06 -0.04 0.00 -0.16 0.00 0.00 57.16 56.99 1b5a n GLU 92 Cb 0.63 -0.86 -0.01 0.00 1.43 0.00 0.00 31.44 32.63 1b5a n GLU 92 CO 0.00 0.00 0.00 2.41 -0.16 0.00 0.00 177.13 179.38 1b5a n THR 93 N -3.14 1.19 -0.27 3.84 -1.04 -1.26 -5.20 114.28 108.39 1b5a n THR 93 Ca -0.14 0.26 0.00 0.00 -2.04 0.00 0.00 64.05 62.14 1b5a n THR 93 Cb 0.61 -1.91 0.00 0.00 -1.82 0.00 0.00 70.33 67.21 1b5a n THR 93 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43