#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i87 s LYS 2 N 0.00 1.19 -0.05 -0.67 -0.14 -1.26 -5.11 119.74 113.71 1i87 s LYS 2 Ca 0.00 -1.66 -0.04 0.00 -1.36 0.00 0.00 55.97 52.92 1i87 s LYS 2 Cb 0.00 -2.59 -0.04 0.00 -1.68 0.00 0.00 37.83 33.52 1i87 s LYS 2 CO 0.00 -1.01 0.14 -0.51 -0.76 0.00 0.00 175.35 173.20 1i87 s ASP 3 N 0.97 6.16 -0.08 2.83 1.01 -1.26 -4.85 116.67 121.46 1i87 s ASP 3 Ca 0.12 0.33 -0.06 0.00 0.71 0.00 0.00 52.55 53.66 1i87 s ASP 3 Cb -0.20 -1.91 0.02 0.00 1.01 0.00 0.00 42.92 41.84 1i87 s ASP 3 CO -0.12 0.32 0.11 0.52 0.21 0.00 0.00 175.17 176.21 1i87 n VAL 4 N 1.40 -9.50 -2.42 -1.27 0.31 -1.26 -4.98 118.33 100.61 1i87 n VAL 4 Ca -0.15 2.09 -0.28 0.00 -0.01 0.00 0.00 64.34 65.99 1i87 n VAL 4 Cb 0.53 -5.15 0.01 0.00 -0.91 0.00 0.00 33.84 28.32 1i87 n VAL 4 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 1i87 s LYS 5 N -0.45 3.42 -0.85 5.55 2.20 -1.26 -4.66 119.74 123.68 1i87 s LYS 5 Ca -0.13 0.28 -0.21 0.00 -0.36 0.00 0.00 55.97 55.55 1i87 s LYS 5 Cb 0.01 -2.29 0.10 0.00 -1.51 0.00 0.00 37.83 34.13 1i87 s LYS 5 CO 0.36 -0.39 1.14 0.71 -0.36 0.00 0.00 175.35 176.80 1i87 s TYR 6 N -2.89 2.85 0.00 4.03 2.02 -1.25 -1.73 117.35 120.38 1i87 s TYR 6 Ca 0.50 -0.99 0.00 0.00 -0.37 0.00 0.00 57.07 56.21 1i87 s TYR 6 Cb -0.10 -4.37 0.00 0.00 -0.40 0.00 0.00 41.96 37.09 1i87 s TYR 6 CO 0.47 -1.63 0.00 0.66 -1.57 0.00 0.00 175.55 173.47 1i87 n TYR 7 N 7.39 -1.58 -3.91 2.71 4.02 0.29 -4.56 117.16 121.52 1i87 n TYR 7 Ca 0.16 0.00 -0.10 0.00 -0.01 0.00 0.00 57.90 57.95 1i87 n TYR 7 Cb 0.48 0.00 -0.11 0.00 -0.02 0.00 0.00 39.34 39.69 1i87 n TYR 7 CO 0.00 0.00 0.00 0.95 -1.01 0.00 0.00 176.86 176.80 1i87 s THR 8 N -0.40 0.08 0.57 -0.72 -4.23 -1.26 0.10 115.64 109.78 1i87 s THR 8 Ca 0.00 -0.66 0.25 0.00 -1.18 0.00 0.00 61.69 60.10 1i87 s THR 8 Cb 0.00 -0.31 0.33 0.00 1.34 0.00 0.00 72.50 73.86 1i87 s THR 8 CO 0.00 -0.36 2.22 0.25 -0.54 0.00 0.00 174.62 176.19 1i87 h LEU 9 N 4.74 0.00 0.02 4.79 5.85 -1.94 -0.30 115.31 128.47 1i87 h LEU 9 Ca -0.30 0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.42 1i87 h LEU 9 Cb 1.20 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.23 1i87 h LEU 9 CO 0.42 0.00 -0.01 -0.33 -0.34 0.00 0.00 178.44 178.18 1i87 h GLU 10 N 0.00 -0.03 -0.09 1.25 5.08 -1.95 -1.59 114.58 117.25 1i87 h GLU 10 Ca 0.00 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.35 1i87 h GLU 10 Cb 0.02 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.27 1i87 h GLU 10 CO -0.00 0.69 -0.00 1.49 -1.00 0.00 0.00 179.01 180.19 1i87 h GLU 11 N -0.85 0.12 0.00 2.33 4.22 -1.88 -0.88 114.58 117.64 1i87 h GLU 11 Ca -0.00 -0.01 -0.16 0.00 0.08 0.00 0.00 59.36 59.26 1i87 h GLU 11 Cb 0.74 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.94 1i87 h GLU 11 CO 0.01 0.14 -0.77 0.82 -2.18 0.00 0.00 179.01 177.02 1i87 h ILE 12 N 0.12 1.47 -0.33 2.32 2.04 -1.10 -3.07 117.51 118.96 1i87 h ILE 12 Ca 0.03 -2.72 -0.02 0.00 1.00 0.00 0.00 64.86 63.15 1i87 h ILE 12 Cb 0.09 2.50 -0.01 0.00 -0.74 0.00 0.00 36.82 38.65 1i87 h ILE 12 CO 0.00 0.76 0.03 0.00 0.00 0.00 0.00 178.15 178.94 1i87 n GLN 13 N -3.50 3.04 -0.95 2.37 6.02 -0.38 -3.93 117.38 120.05 1i87 n GLN 13 Ca -0.00 -1.73 0.05 0.00 -0.01 0.00 0.00 57.00 55.31 1i87 n GLN 13 Cb 0.78 -1.90 0.13 0.00 1.02 0.00 0.00 30.24 30.26 1i87 n GLN 13 CO 0.00 0.00 0.00 1.17 -1.01 0.00 0.00 177.06 177.22 1i87 n LYS 14 N 0.28 0.91 -3.85 -1.09 3.00 -0.94 -4.95 118.16 111.53 1i87 n LYS 14 Ca 0.17 -2.73 -0.30 0.00 -0.00 0.00 0.00 58.31 55.45 1i87 n LYS 14 Cb 0.80 -0.94 -0.14 0.00 0.00 0.00 0.00 35.03 34.75 1i87 n LYS 14 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.40 176.39 1i87 s HIS 15 N -1.87 2.69 -0.07 5.64 3.76 -1.25 -4.89 115.29 119.30 1i87 s HIS 15 Ca 0.36 -2.79 0.06 0.00 -0.15 0.00 0.00 55.06 52.54 1i87 s HIS 15 Cb 0.37 -2.41 -0.08 0.00 1.11 0.00 0.00 32.58 31.57 1i87 s HIS 15 CO -0.11 -0.79 0.01 1.63 -0.85 0.00 0.00 174.74 174.63 1i87 n LYS 16 N 3.50 2.41 0.00 1.40 5.02 -1.26 -4.75 118.16 124.48 1i87 n LYS 16 Ca 0.06 0.01 0.00 0.00 -2.02 0.00 0.00 58.31 56.35 1i87 n LYS 16 Cb 0.35 -1.19 0.00 0.00 -0.02 0.00 0.00 35.03 34.17 1i87 n LYS 16 CO 0.00 0.00 0.00 -0.40 -0.52 0.00 0.00 177.40 176.48 1i87 n ASP 17 N -2.35 0.00 -0.82 4.39 5.75 -1.26 -4.96 116.55 117.30 1i87 n ASP 17 Ca -0.12 0.00 0.08 0.00 -0.01 0.00 0.00 54.79 54.73 1i87 n ASP 17 Cb 0.73 0.00 -0.02 0.00 -1.03 0.00 0.00 41.12 40.80 1i87 n ASP 17 CO 0.00 0.00 0.00 -1.20 -0.11 0.00 0.00 177.20 175.89 1i87 n SER 18 N 0.00 -4.90 -0.65 -1.12 7.64 -1.26 -4.42 113.62 108.91 1i87 n SER 18 Ca 0.00 0.63 0.09 0.00 1.01 0.00 0.00 58.87 60.59 1i87 n SER 18 Cb 0.00 -1.87 0.22 0.00 -1.01 0.00 0.00 64.21 61.55 1i87 n SER 18 CO 0.00 0.00 0.00 1.17 -3.01 0.00 0.00 175.04 173.20 1i87 n LYS 19 N -2.30 2.47 -3.27 1.43 4.81 -1.26 -4.91 118.16 115.13 1i87 n LYS 19 Ca 0.00 -2.74 -0.46 0.00 -0.87 0.00 0.00 58.31 54.24 1i87 n LYS 19 Cb 0.27 -1.73 -0.05 0.00 0.02 0.00 0.00 35.03 33.54 1i87 n LYS 19 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1i87 s SER 20 N -2.17 6.23 -0.09 3.14 0.15 -1.26 -4.55 113.70 115.15 1i87 s SER 20 Ca 0.39 -1.79 -0.30 0.00 0.70 0.00 0.00 55.95 54.95 1i87 s SER 20 Cb 0.32 -2.23 -0.02 0.00 -1.71 0.00 0.00 66.02 62.38 1i87 s SER 20 CO 0.07 -0.89 1.15 0.28 1.20 0.00 0.00 173.24 175.06 1i87 s THR 21 N 1.71 4.41 -1.05 6.45 -1.32 -1.26 -4.94 115.64 119.64 1i87 s THR 21 Ca 0.06 1.71 -0.08 0.00 -1.21 0.00 0.00 61.69 62.17 1i87 s THR 21 Cb -0.27 -4.10 0.26 0.00 -1.51 0.00 0.00 72.50 66.88 1i87 s THR 21 CO 0.03 -0.03 1.02 0.26 -2.21 0.00 0.00 174.62 173.69 1i87 s TRP 22 N 2.40 4.16 0.33 9.09 0.52 -1.24 -2.19 118.94 132.01 1i87 s TRP 22 Ca 0.53 -2.72 -0.26 0.00 0.02 0.00 0.00 56.10 53.67 1i87 s TRP 22 Cb -0.22 -3.72 -0.10 0.00 -1.15 0.00 0.00 33.47 28.28 1i87 s TRP 22 CO 0.19 -0.91 0.96 0.08 0.02 0.00 0.00 176.95 177.28 1i87 s VAL 23 N -1.19 4.16 -0.08 4.03 1.01 -0.03 -4.73 120.40 123.57 1i87 s VAL 23 Ca 0.29 1.78 0.02 0.00 0.00 0.00 0.00 61.98 64.08 1i87 s VAL 23 Cb -0.10 -3.98 -0.02 0.00 0.00 0.00 0.00 36.38 32.28 1i87 s VAL 23 CO -0.09 0.13 -0.14 -0.63 0.00 0.00 0.00 175.10 174.38 1i87 s ILE 24 N -1.61 3.06 -0.94 2.22 1.01 -1.26 0.11 121.20 123.79 1i87 s ILE 24 Ca 0.51 -0.70 -0.00 0.00 0.00 0.00 0.00 60.65 60.46 1i87 s ILE 24 Cb -0.19 -2.23 0.31 0.00 0.01 0.00 0.00 42.46 40.36 1i87 s ILE 24 CO 0.24 0.57 1.51 0.18 0.00 0.00 0.00 174.94 177.44 1i87 n LEU 25 N 2.75 6.37 -2.28 2.97 7.99 -0.85 -4.82 117.00 129.14 1i87 n LEU 25 Ca -0.18 -5.40 0.00 0.00 -0.01 0.00 0.00 56.01 50.43 1i87 n LEU 25 Cb 0.52 -1.06 0.00 0.00 -0.11 0.00 0.00 43.42 42.77 1i87 n LEU 25 CO 0.27 2.01 0.00 0.00 -1.51 0.00 0.00 177.39 178.16 1i87 n HIS 26 N 0.35 -1.82 0.01 -1.77 1.44 -1.26 -3.79 115.22 108.37 1i87 n HIS 26 Ca 0.37 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 56.08 1i87 n HIS 26 Cb 0.31 -0.96 0.00 0.00 0.12 0.00 0.00 29.99 29.46 1i87 n HIS 26 CO 0.00 0.00 0.00 1.58 -2.81 0.00 0.00 176.34 175.11 1i87 n HIS 27 N -2.26 -0.98 -2.16 -1.40 -0.00 -1.26 -4.99 115.22 102.17 1i87 n HIS 27 Ca 0.00 0.05 -0.29 0.00 -0.00 0.00 0.00 57.72 57.48 1i87 n HIS 27 Cb 0.43 0.30 0.01 0.00 -0.00 0.00 0.00 29.99 30.73 1i87 n HIS 27 CO 0.00 0.00 0.00 0.15 -0.00 0.00 0.00 176.34 176.49 1i87 s LYS 28 N -1.29 3.49 -0.16 1.57 1.02 -1.25 -2.93 119.74 120.20 1i87 s LYS 28 Ca 0.00 0.50 -0.02 0.00 0.02 0.00 0.00 55.97 56.47 1i87 s LYS 28 Cb 0.00 -2.19 -0.02 0.00 -0.52 0.00 0.00 37.83 35.10 1i87 s LYS 28 CO 0.00 -0.48 -0.07 0.08 -0.92 0.00 0.00 175.35 173.95 1i87 s VAL 29 N -3.03 3.45 -0.30 3.17 1.01 0.24 -2.01 120.40 122.93 1i87 s VAL 29 Ca 0.53 -0.51 -0.10 0.00 0.00 0.00 0.00 61.98 61.90 1i87 s VAL 29 Cb -0.11 -2.50 -0.02 0.00 0.00 0.00 0.00 36.38 33.76 1i87 s VAL 29 CO 0.50 0.49 0.15 -0.31 0.00 0.00 0.00 175.10 175.93 1i87 s TYR 30 N 0.60 3.17 -1.11 5.22 1.51 0.30 -2.38 117.35 124.66 1i87 s TYR 30 Ca -0.05 -0.44 -0.06 0.00 -1.01 0.00 0.00 57.07 55.52 1i87 s TYR 30 Cb -0.15 -2.35 0.29 0.00 -0.11 0.00 0.00 41.96 39.64 1i87 s TYR 30 CO 0.03 -0.40 1.41 -3.47 -1.11 0.00 0.00 175.55 172.01 1i87 n ASP 31 N 4.99 6.04 -3.54 2.29 2.03 -0.71 -0.85 116.55 126.80 1i87 n ASP 31 Ca -0.14 -3.27 -0.40 0.00 0.52 0.00 0.00 54.79 51.49 1i87 n ASP 31 Cb 0.50 -1.33 -0.01 0.00 -0.72 0.00 0.00 41.12 39.56 1i87 n ASP 31 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 1i87 n LEU 32 N 2.05 7.64 0.05 -2.67 4.32 -0.93 -4.67 117.00 122.79 1i87 n LEU 32 Ca 0.27 -4.21 -0.13 0.00 -0.02 0.00 0.00 56.01 51.93 1i87 n LEU 32 Cb 0.35 -1.60 -0.08 0.00 -1.62 0.00 0.00 43.42 40.47 1i87 n LEU 32 CO 0.66 1.51 0.77 0.71 -1.22 0.00 0.00 177.39 179.82 1i87 h THR 33 N 3.56 1.07 -0.07 -5.08 1.35 -1.82 -1.06 112.91 110.85 1i87 h THR 33 Ca 0.70 -0.37 0.02 0.00 -0.55 0.00 0.00 66.41 66.21 1i87 h THR 33 Cb 0.48 1.31 -0.00 0.00 -1.73 0.00 0.00 68.15 68.21 1i87 h THR 33 CO 1.84 0.09 0.06 0.11 -0.25 0.00 0.00 175.52 177.38 1i87 h LYS 34 N -0.23 0.00 -0.16 4.72 1.79 -1.89 -0.88 116.57 119.92 1i87 h LYS 34 Ca -0.01 0.00 -0.22 0.00 -2.18 0.00 0.00 60.65 58.25 1i87 h LYS 34 Cb 0.20 0.00 0.01 0.00 -1.58 0.00 0.00 32.23 30.86 1i87 h LYS 34 CO 0.01 0.00 -0.75 0.35 -1.08 0.00 0.00 179.45 177.98 1i87 h PHE 35 N 0.00 1.04 -0.17 -1.35 3.04 -1.79 -3.01 116.94 114.70 1i87 h PHE 35 Ca 0.03 -0.45 0.05 0.00 3.98 0.00 0.00 57.97 61.59 1i87 h PHE 35 Cb 0.15 -0.16 -0.01 0.00 2.56 0.00 0.00 35.95 38.49 1i87 h PHE 35 CO 0.00 1.27 0.18 1.25 -2.02 0.00 0.00 178.31 178.99 1i87 h LEU 36 N 0.54 0.00 0.00 0.59 6.46 0.14 -0.13 115.31 122.90 1i87 h LEU 36 Ca -0.04 0.00 -0.22 0.00 -0.12 0.00 0.00 57.88 57.50 1i87 h LEU 36 Cb 1.37 0.00 -0.03 0.00 -0.73 0.00 0.00 40.66 41.27 1i87 h LEU 36 CO 0.15 0.00 -1.16 -0.08 -0.62 0.00 0.00 178.44 176.73 1i87 h GLU 37 N 0.00 0.00 0.01 1.25 4.57 -1.40 -3.35 114.58 115.65 1i87 h GLU 37 Ca 0.08 0.00 -0.00 0.00 -1.18 0.00 0.00 59.36 58.26 1i87 h GLU 37 Cb 0.43 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.02 1i87 h GLU 37 CO -0.00 0.74 -0.00 1.49 -1.18 0.00 0.00 179.01 180.06 1i87 h GLU 38 N 0.00 -0.01 -7.61 1.92 4.22 -0.98 -3.47 114.58 108.66 1i87 h GLU 38 Ca -0.10 0.00 -0.47 0.00 0.08 0.00 0.00 59.36 58.87 1i87 h GLU 38 Cb 1.77 0.00 0.10 0.00 0.50 0.00 0.00 28.75 31.12 1i87 h GLU 38 CO 0.10 -0.01 0.41 -1.01 -2.18 0.00 0.00 179.01 176.32 1i87 s HIS 39 N -1.27 2.95 0.53 0.92 3.76 -0.42 -4.91 115.29 116.85 1i87 s HIS 39 Ca -0.00 0.77 0.30 0.00 -0.15 0.00 0.00 55.06 55.98 1i87 s HIS 39 Cb 0.00 -3.48 1.46 0.00 1.11 0.00 0.00 32.58 31.67 1i87 s HIS 39 CO 0.00 -1.77 1.91 -1.35 -0.85 0.00 0.00 174.74 172.68 1i87 h PRO 40 N -1.06 0.01 0.00 8.40 0.11 -1.80 -3.42 132.00 134.24 1i87 h PRO 40 Ca -0.46 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.65 1i87 h PRO 40 Cb 1.33 -0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.43 1i87 h PRO 40 CO 0.66 0.01 0.00 0.41 -0.21 0.00 0.00 178.00 178.87 1i87 n GLY 41 N -1.70 1.23 1.86 -0.55 0.00 -1.26 -4.22 105.19 100.56 1i87 n GLY 41 Ca 0.17 -0.02 -0.08 0.00 0.00 0.00 0.00 46.02 46.09 1i87 n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1i87 n GLY 42 N 0.00 3.45 0.00 -0.02 0.00 -1.26 -4.29 105.19 103.07 1i87 n GLY 42 Ca 0.00 -0.85 0.00 0.00 0.00 0.00 0.00 46.02 45.17 1i87 n GLY 42 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1i87 n GLU 43 N -0.21 0.00 -3.10 1.61 1.02 -1.26 -4.98 120.64 113.72 1i87 n GLU 43 Ca 0.37 0.00 -0.43 0.00 -0.02 0.00 0.00 57.16 57.08 1i87 n GLU 43 Cb 1.28 0.00 0.01 0.00 -0.02 0.00 0.00 31.44 32.71 1i87 n GLU 43 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 1i87 n GLU 44 N -0.71 4.22 -4.58 3.49 -0.58 -1.26 -4.77 120.64 116.45 1i87 n GLU 44 Ca 0.00 -4.54 -0.34 0.00 -0.42 0.00 0.00 57.16 51.87 1i87 n GLU 44 Cb 0.00 -2.52 -0.12 0.00 -0.57 0.00 0.00 31.44 28.24 1i87 n GLU 44 CO 0.00 0.00 0.00 0.54 -0.48 0.00 0.00 177.13 177.19 1i87 s VAL 45 N -2.42 3.72 -1.34 2.62 0.11 -1.26 -4.34 120.40 117.49 1i87 s VAL 45 Ca 0.31 -0.46 -0.08 0.00 -2.93 0.00 0.00 61.98 58.83 1i87 s VAL 45 Cb 0.01 -2.55 0.00 0.00 -1.53 0.00 0.00 36.38 32.31 1i87 s VAL 45 CO 0.06 0.57 0.50 0.18 -3.33 0.00 0.00 175.10 173.07 1i87 n LEU 46 N 2.64 -2.12 -3.12 2.54 4.32 -1.26 -0.84 117.00 119.16 1i87 n LEU 46 Ca -0.18 -1.05 -0.22 0.00 -0.02 0.00 0.00 56.01 54.54 1i87 n LEU 46 Cb 0.53 -2.17 0.01 0.00 -1.62 0.00 0.00 43.42 40.17 1i87 n LEU 46 CO 0.29 0.48 -0.05 -1.14 -1.22 0.00 0.00 177.39 175.75 1i87 n ARG 47 N -4.42 -3.69 -3.77 3.23 0.63 -1.22 -2.02 116.66 105.40 1i87 n ARG 47 Ca -0.25 0.64 -0.23 0.00 -0.92 0.00 0.00 57.85 57.09 1i87 n ARG 47 Cb 0.66 -5.38 0.02 0.00 0.45 0.00 0.00 32.46 28.21 1i87 n ARG 47 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 1i87 n GLU 48 N -3.69 -4.74 0.00 -0.14 1.02 -0.02 -4.69 120.64 108.37 1i87 n GLU 48 Ca -0.07 0.58 0.00 0.00 -0.02 0.00 0.00 57.16 57.66 1i87 n GLU 48 Cb 0.58 -5.12 0.00 0.00 -0.02 0.00 0.00 31.44 26.87 1i87 n GLU 48 CO 0.00 0.00 0.00 1.04 1.18 0.00 0.00 177.13 179.35 1i87 n GLN 49 N -4.35 0.00 -3.94 3.49 6.02 -0.85 -4.80 117.38 112.95 1i87 n GLN 49 Ca -0.25 0.00 -0.18 0.00 -0.01 0.00 0.00 57.00 56.56 1i87 n GLN 49 Cb 0.66 0.00 -0.16 0.00 1.02 0.00 0.00 30.24 31.75 1i87 n GLN 49 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1i87 s ALA 50 N -1.64 0.39 0.00 -1.58 0.00 -1.26 -5.09 121.76 112.58 1i87 s ALA 50 Ca 0.00 0.11 0.00 0.00 0.00 0.00 0.00 51.96 52.07 1i87 s ALA 50 Cb 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 23.12 22.74 1i87 s ALA 50 CO 0.00 -0.11 0.12 0.41 0.00 0.00 0.00 175.76 176.18 1i87 n GLY 51 N 4.24 -1.61 0.00 0.00 0.00 -1.26 -4.69 105.19 101.86 1i87 n GLY 51 Ca -0.24 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.78 1i87 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1i87 n GLY 52 N 0.54 -1.66 1.37 -0.02 0.00 -1.26 -5.02 105.19 99.14 1i87 n GLY 52 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1i87 n GLY 52 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1i87 n ASP 53 N 0.00 0.00 -2.80 1.61 8.00 -1.26 -5.08 116.55 117.02 1i87 n ASP 53 Ca 0.00 0.00 -0.03 0.00 0.71 0.00 0.00 54.79 55.47 1i87 n ASP 53 Cb 0.00 0.17 -0.02 0.00 -0.02 0.00 0.00 41.12 41.24 1i87 n ASP 53 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1i87 n ALA 54 N -2.03 -2.78 -1.22 2.24 0.00 -1.26 -4.88 120.51 110.58 1i87 n ALA 54 Ca 0.00 1.32 -0.16 0.00 0.00 0.00 0.00 53.44 54.59 1i87 n ALA 54 Cb 0.00 -2.76 0.21 0.00 0.00 0.00 0.00 19.45 16.91 1i87 n ALA 54 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1i87 n THR 55 N 1.79 3.03 0.07 0.00 -2.24 -1.26 -4.38 114.28 111.29 1i87 n THR 55 Ca -0.22 -1.99 -0.04 0.00 -2.27 0.00 0.00 64.05 59.54 1i87 n THR 55 Cb 0.38 -0.42 -0.08 0.00 -2.10 0.00 0.00 70.33 68.11 1i87 n THR 55 CO 0.00 0.00 0.00 -0.08 -0.57 0.00 0.00 175.07 174.42 1i87 h GLU 56 N 1.40 0.00 -1.82 -0.78 4.81 -2.08 -3.47 114.58 112.65 1i87 h GLU 56 Ca 0.48 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.71 1i87 h GLU 56 Cb 2.54 0.00 -0.23 0.00 0.63 0.00 0.00 28.75 31.69 1i87 h GLU 56 CO 0.90 0.75 0.29 0.54 -0.73 0.00 0.00 179.01 180.76 1i87 s ASN 57 N -6.50 -0.59 -0.09 1.04 4.22 -1.26 -5.05 114.94 106.70 1i87 s ASN 57 Ca 0.01 1.03 0.09 0.00 -2.14 0.00 0.00 52.86 51.84 1i87 s ASN 57 Cb 0.09 1.00 -0.12 0.00 1.28 0.00 0.00 41.25 43.50 1i87 s ASN 57 CO 0.80 -0.28 0.05 0.49 -2.04 0.00 0.00 177.10 176.11 1i87 n PHE 58 N 2.04 0.00 -3.06 1.54 3.72 -1.26 -4.82 117.46 115.61 1i87 n PHE 58 Ca -0.14 0.00 -0.19 0.00 -0.05 0.00 0.00 57.45 57.07 1i87 n PHE 58 Cb 0.56 -0.45 -0.03 0.00 -0.94 0.00 0.00 39.48 38.62 1i87 n PHE 58 CO 0.00 0.00 0.00 -0.85 -0.05 0.00 0.00 176.76 175.86 1i87 n GLU 59 N -2.32 0.76 -2.52 -1.08 0.28 -1.26 -3.45 120.64 111.05 1i87 n GLU 59 Ca -0.14 -2.81 -0.40 0.00 -0.16 0.00 0.00 57.16 53.65 1i87 n GLU 59 Cb 0.77 -1.31 -0.03 0.00 1.43 0.00 0.00 31.44 32.30 1i87 n GLU 59 CO 0.00 0.00 0.00 0.34 -0.16 0.00 0.00 177.13 177.31 1i87 s ASP 60 N -1.42 6.31 -0.29 -1.84 -1.08 -1.26 -4.80 116.67 112.29 1i87 s ASP 60 Ca 0.34 -1.07 -0.15 0.00 -0.52 0.00 0.00 52.55 51.15 1i87 s ASP 60 Cb 0.20 -2.57 0.14 0.00 -1.46 0.00 0.00 42.92 39.24 1i87 s ASP 60 CO -0.14 -1.68 0.92 0.54 0.52 0.00 0.00 175.17 175.33 1i87 s VAL 61 N 5.52 -0.24 -0.40 1.11 0.11 -1.26 -5.04 120.40 120.19 1i87 s VAL 61 Ca 0.44 0.00 -0.27 0.00 -2.93 0.00 0.00 61.98 59.22 1i87 s VAL 61 Cb -0.03 -1.00 -0.05 0.00 -1.53 0.00 0.00 36.38 33.77 1i87 s VAL 61 CO -0.01 0.00 2.20 -0.83 -3.33 0.00 0.00 175.10 173.13 1i87 s GLY 62 N 1.85 0.09 -0.23 6.54 0.00 -1.26 -4.62 107.32 109.69 1i87 s GLY 62 Ca -0.07 0.19 0.07 0.00 0.00 0.00 0.00 44.72 44.91 1i87 s GLY 62 CO -0.17 3.83 1.13 1.57 0.00 0.00 0.00 173.10 179.47 1i87 n HIS 63 N 13.49 -1.26 -1.93 1.90 -0.00 -1.26 -4.98 115.22 121.18 1i87 n HIS 63 Ca 0.31 -1.07 -0.04 0.00 -0.00 0.00 0.00 57.72 56.92 1i87 n HIS 63 Cb 0.50 1.20 -0.02 0.00 -0.00 0.00 0.00 29.99 31.68 1i87 n HIS 63 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.34 176.79 1i87 n SER 64 N -0.82 -0.63 -2.87 0.26 2.88 -1.26 -5.06 113.62 106.12 1i87 n SER 64 Ca -0.12 -1.27 -0.03 0.00 -1.33 0.00 0.00 58.87 56.13 1i87 n SER 64 Cb 0.73 0.22 -0.02 0.00 -0.75 0.00 0.00 64.21 64.38 1i87 n SER 64 CO 0.00 0.00 0.00 0.41 -1.23 0.00 0.00 175.04 174.22 1i87 n THR 65 N -0.16 -6.69 0.00 2.46 -1.04 -1.26 -3.85 114.28 103.74 1i87 n THR 65 Ca -0.15 1.32 0.00 0.00 -2.04 0.00 0.00 64.05 63.17 1i87 n THR 65 Cb 0.55 -4.47 0.00 0.00 -1.82 0.00 0.00 70.33 64.59 1i87 n THR 65 CO 0.00 0.00 0.00 0.47 -0.64 0.00 0.00 175.07 174.90 1i87 n ASP 66 N 2.04 0.00 -4.43 8.00 9.92 -1.26 -4.76 116.55 126.07 1i87 n ASP 66 Ca -0.19 0.00 -0.29 0.00 -0.53 0.00 0.00 54.79 53.78 1i87 n ASP 66 Cb 0.31 0.00 0.24 0.00 -0.64 0.00 0.00 41.12 41.03 1i87 n ASP 66 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1i87 n ALA 67 N 1.70 -3.16 0.00 2.24 0.00 -1.25 -4.93 120.51 115.11 1i87 n ALA 67 Ca 0.00 -1.19 0.00 0.00 0.00 0.00 0.00 53.44 52.25 1i87 n ALA 67 Cb 0.00 -1.89 0.00 0.00 0.00 0.00 0.00 19.45 17.56 1i87 n ALA 67 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 1i87 n ARG 68 N -4.24 0.00 -1.89 0.00 3.00 -1.26 -4.29 116.66 107.98 1i87 n ARG 68 Ca 0.03 0.00 -0.24 0.00 -0.00 0.00 0.00 57.85 57.63 1i87 n ARG 68 Cb 0.56 0.00 -0.08 0.00 0.00 0.00 0.00 32.46 32.94 1i87 n ARG 68 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.63 178.02 1i87 n GLU 69 N -1.11 1.14 -0.57 -0.14 1.02 -1.26 -4.68 120.64 115.04 1i87 n GLU 69 Ca 0.00 -2.22 -0.02 0.00 -0.02 0.00 0.00 57.16 54.89 1i87 n GLU 69 Cb 0.00 -3.78 0.18 0.00 -0.02 0.00 0.00 31.44 27.83 1i87 n GLU 69 CO 0.00 0.00 0.00 1.47 1.18 0.00 0.00 177.13 179.78 1i87 n LEU 70 N 15.94 4.19 -3.99 -4.62 -0.00 -1.26 -4.78 117.00 122.47 1i87 n LEU 70 Ca 0.44 -2.16 -0.37 0.00 -0.00 0.00 0.00 56.01 53.92 1i87 n LEU 70 Cb 0.47 -0.64 -0.06 0.00 -0.00 0.00 0.00 43.42 43.19 1i87 n LEU 70 CO 0.66 0.58 1.83 -1.54 -0.00 0.00 0.00 177.39 178.93 1i87 n SER 71 N 0.08 2.63 0.00 1.45 3.41 -1.26 -3.31 113.62 116.62 1i87 n SER 71 Ca 0.22 -2.67 0.00 0.00 -0.26 0.00 0.00 58.87 56.16 1i87 n SER 71 Cb 0.92 -1.32 0.00 0.00 -0.26 0.00 0.00 64.21 63.55 1i87 n SER 71 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 1i87 n LYS 72 N 7.56 0.00 -0.64 4.33 4.81 -1.26 -4.92 118.16 128.04 1i87 n LYS 72 Ca 0.48 0.00 0.04 0.00 -0.87 0.00 0.00 58.31 57.96 1i87 n LYS 72 Cb 0.43 0.00 0.28 0.00 0.02 0.00 0.00 35.03 35.76 1i87 n LYS 72 CO 0.00 0.00 0.00 0.25 1.17 0.00 0.00 177.40 178.82 1i87 n THR 73 N -1.83 1.95 -2.14 3.15 -2.24 -1.21 -3.94 114.28 108.03 1i87 n THR 73 Ca 0.00 -0.99 0.04 0.00 -2.27 0.00 0.00 64.05 60.83 1i87 n THR 73 Cb 0.00 -0.36 0.07 0.00 -2.10 0.00 0.00 70.33 67.94 1i87 n THR 73 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 1i87 n TYR 74 N 0.40 0.00 -4.05 4.78 4.02 -1.26 -5.07 117.16 115.98 1i87 n TYR 74 Ca 0.20 -0.71 -0.22 0.00 -0.01 0.00 0.00 57.90 57.16 1i87 n TYR 74 Cb 0.93 -0.16 -0.05 0.00 -0.02 0.00 0.00 39.34 40.03 1i87 n TYR 74 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 176.86 176.27 1i87 s ILE 75 N -0.95 3.38 0.00 -0.72 1.01 -1.25 -1.74 121.20 120.92 1i87 s ILE 75 Ca 0.30 -1.61 0.00 0.00 0.00 0.00 0.00 60.65 59.35 1i87 s ILE 75 Cb 0.33 -3.06 0.00 0.00 0.01 0.00 0.00 42.46 39.74 1i87 s ILE 75 CO -0.11 -0.22 0.00 2.30 0.00 0.00 0.00 174.94 176.90 1i87 n ILE 76 N -1.18 0.00 -3.32 2.92 -5.35 -1.00 -4.72 119.36 106.71 1i87 n ILE 76 Ca -0.04 0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.44 1i87 n ILE 76 Cb 0.60 -0.55 0.00 0.00 -1.74 0.00 0.00 39.64 37.95 1i87 n ILE 76 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1i87 n GLY 77 N 2.75 -1.11 3.59 3.28 0.00 -1.24 -4.27 105.19 108.18 1i87 n GLY 77 Ca 0.00 -0.90 -0.27 0.00 0.00 0.00 0.00 46.02 44.85 1i87 n GLY 77 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1i87 s GLU 78 N -0.65 2.15 1.08 1.61 2.02 -0.71 0.79 118.70 125.00 1i87 s GLU 78 Ca 0.00 -1.17 -0.18 0.00 0.02 0.00 0.00 54.97 53.64 1i87 s GLU 78 Cb 0.00 -2.24 0.24 0.00 0.10 0.00 0.00 34.13 32.23 1i87 s GLU 78 CO 0.00 0.46 1.21 -0.48 0.02 0.00 0.00 175.26 176.47 1i87 s LEU 79 N -2.69 1.69 0.00 1.80 0.05 -1.15 0.11 118.68 118.48 1i87 s LEU 79 Ca 0.24 0.47 -0.30 0.00 0.05 0.00 0.00 54.13 54.59 1i87 s LEU 79 Cb -0.09 -2.36 -0.03 0.00 -2.05 0.00 0.00 46.19 41.65 1i87 s LEU 79 CO 0.15 -3.43 1.02 -2.28 -0.55 0.00 0.00 176.35 171.27 1i87 s HIS 80 N -3.43 3.61 0.61 3.48 5.65 0.29 -4.37 115.29 121.13 1i87 s HIS 80 Ca 0.72 1.63 0.28 0.00 0.25 0.00 0.00 55.06 57.94 1i87 s HIS 80 Cb -0.07 -3.17 1.45 0.00 -1.18 0.00 0.00 32.58 29.61 1i87 s HIS 80 CO 0.54 -0.23 1.85 -1.35 -0.65 0.00 0.00 174.74 174.91 1i87 h PRO 81 N 6.82 0.00 -0.74 2.88 0.11 -1.94 -1.13 132.00 138.01 1i87 h PRO 81 Ca -0.40 0.00 0.21 0.00 0.11 0.00 0.00 66.00 65.92 1i87 h PRO 81 Cb 1.21 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.30 1i87 h PRO 81 CO 0.77 0.00 0.60 0.22 -0.21 0.00 0.00 178.00 179.38 1i87 h ASP 82 N 0.00 0.00 0.00 -2.05 1.82 -1.98 -1.57 116.42 112.64 1i87 h ASP 82 Ca 0.16 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.80 1i87 h ASP 82 Cb 1.14 0.00 0.00 0.00 0.68 0.00 0.00 39.33 41.15 1i87 h ASP 82 CO -0.00 0.00 -0.35 0.47 -1.61 0.00 0.00 179.24 177.75 1i87 n ASP 83 N -4.05 0.98 0.30 2.28 8.00 -0.45 -3.97 116.55 119.64 1i87 n ASP 83 Ca 0.15 -0.46 -0.12 0.00 0.71 0.00 0.00 54.79 55.08 1i87 n ASP 83 Cb 0.87 1.03 -0.06 0.00 -0.02 0.00 0.00 41.12 42.94 1i87 n ASP 83 CO 0.00 0.00 0.00 -0.09 -0.39 0.00 0.00 177.20 176.72 1i87 h ARG 84 N 0.00 -0.73 0.00 -1.24 1.12 -1.02 -3.43 114.38 109.08 1i87 h ARG 84 Ca 0.00 0.05 0.00 0.00 -1.11 0.00 0.00 59.98 58.92 1i87 h ARG 84 Cb 0.09 0.17 0.00 0.00 -0.01 0.00 0.00 29.97 30.21 1i87 h ARG 84 CO 0.00 -0.49 0.00 0.45 -3.11 0.00 0.00 179.97 176.82 1i87 n SER 85 N -4.12 0.00 -2.67 -3.80 2.88 -1.20 -5.01 113.62 99.70 1i87 n SER 85 Ca -0.09 0.00 -0.04 0.00 -1.33 0.00 0.00 58.87 57.41 1i87 n SER 85 Cb 0.30 0.00 0.10 0.00 -0.75 0.00 0.00 64.21 63.86 1i87 n SER 85 CO 0.00 0.00 0.00 1.17 -1.23 0.00 0.00 175.04 174.98 1i87 n LYS 86 N 0.00 0.23 0.21 -1.46 3.00 -1.26 -5.00 118.16 113.89 1i87 n LYS 86 Ca 0.00 -0.82 0.11 0.00 -0.00 0.00 0.00 58.31 57.61 1i87 n LYS 86 Cb 0.00 -0.21 0.16 0.00 0.00 0.00 0.00 35.03 34.98 1i87 n LYS 86 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.40 178.22 1i87 h ILE 87 N 0.65 0.06 0.00 3.15 5.03 -1.80 -3.38 117.51 121.22 1i87 h ILE 87 Ca -0.32 -1.08 -0.61 0.00 -0.12 0.00 0.00 64.86 62.72 1i87 h ILE 87 Cb 1.21 2.03 0.04 0.00 -3.03 0.00 0.00 36.82 37.07 1i87 h ILE 87 CO -0.01 0.03 2.37 0.00 -0.68 0.00 0.00 178.15 179.86 1i87 n ALA 88 N -2.11 3.58 -3.27 1.87 0.00 -1.26 -4.67 120.51 114.66 1i87 n ALA 88 Ca 0.04 -3.14 -0.06 0.00 0.00 0.00 0.00 53.44 50.28 1i87 n ALA 88 Cb 0.54 -3.54 -0.04 0.00 0.00 0.00 0.00 19.45 16.41 1i87 n ALA 88 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1i87 s LYS 89 N 4.72 0.47 1.12 0.00 -0.14 -1.26 -5.16 119.74 119.49 1i87 s LYS 89 Ca 0.54 0.16 -0.17 0.00 -1.36 0.00 0.00 55.97 55.15 1i87 s LYS 89 Cb 0.14 -0.18 0.19 0.00 -1.68 0.00 0.00 37.83 36.29 1i87 s LYS 89 CO 0.09 -1.05 0.32 -2.30 -0.76 0.00 0.00 175.35 171.65 1i87 n PRO 90 N 5.28 -2.49 -1.01 -1.68 -0.02 -1.26 -4.77 135.00 129.05 1i87 n PRO 90 Ca 0.02 -0.73 0.14 0.00 -2.02 0.00 0.00 63.50 60.91 1i87 n PRO 90 Cb 0.50 -1.63 -0.03 0.00 -0.02 0.00 0.00 33.50 32.32 1i87 n PRO 90 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 1i87 n SER 91 N -2.18 -5.96 -2.80 2.55 2.88 -1.26 -4.95 113.62 101.89 1i87 n SER 91 Ca 0.05 0.40 -0.03 0.00 -1.33 0.00 0.00 58.87 57.96 1i87 n SER 91 Cb 0.48 -3.19 -0.03 0.00 -0.75 0.00 0.00 64.21 60.72 1i87 n SER 91 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 1i87 n GLU 92 N -3.10 -3.21 -2.69 -1.46 1.02 -1.26 -5.00 120.64 104.94 1i87 n GLU 92 Ca 0.01 2.55 -0.03 0.00 -0.02 0.00 0.00 57.16 59.67 1i87 n GLU 92 Cb 0.62 -3.57 0.12 0.00 -0.02 0.00 0.00 31.44 28.58 1i87 n GLU 92 CO 0.00 0.00 0.00 2.41 1.18 0.00 0.00 177.13 180.72 1i87 n THR 93 N 1.82 0.09 -1.23 2.62 -1.04 -1.26 -5.09 114.28 110.18 1i87 n THR 93 Ca -0.22 -1.23 0.00 0.00 -2.04 0.00 0.00 64.05 60.56 1i87 n THR 93 Cb 0.38 1.01 0.00 0.00 -1.82 0.00 0.00 70.33 69.90 1i87 n THR 93 CO 0.00 0.00 0.00 -0.11 -0.64 0.00 0.00 175.07 174.32