#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i54 s ASP 2 N 0.00 6.34 0.20 1.61 -1.08 -1.26 -4.88 116.67 117.60 1i54 s ASP 2 Ca 0.00 -0.38 -0.10 0.00 -0.52 0.00 0.00 52.55 51.54 1i54 s ASP 2 Cb 0.00 -2.38 0.19 0.00 -1.46 0.00 0.00 42.92 39.26 1i54 s ASP 2 CO 0.00 -1.04 1.84 0.58 0.52 0.00 0.00 175.17 177.07 1i54 h VAL 3 N 5.97 1.07 -0.68 1.11 2.07 -1.89 -0.56 116.25 123.34 1i54 h VAL 3 Ca -0.26 -0.27 -0.00 0.00 0.82 0.00 0.00 66.70 66.98 1i54 h VAL 3 Cb 1.08 0.20 -0.03 0.00 -1.52 0.00 0.00 31.29 31.02 1i54 h VAL 3 CO 1.01 0.15 0.41 0.00 0.02 0.00 0.00 177.57 179.16 1i54 h ALA 4 N 1.30 0.87 -0.48 1.67 0.00 -1.92 -0.44 119.26 120.25 1i54 h ALA 4 Ca 0.27 -0.08 -0.13 0.00 0.00 0.00 0.00 54.91 54.97 1i54 h ALA 4 Cb 0.05 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 1i54 h ALA 4 CO -0.12 0.34 -0.22 0.87 0.00 0.00 0.00 179.25 180.13 1i54 h LYS 5 N 0.93 1.00 -0.51 0.00 1.57 -1.85 -2.97 116.57 114.74 1i54 h LYS 5 Ca 0.24 -0.43 -0.03 0.00 -1.87 0.00 0.00 60.65 58.56 1i54 h LYS 5 Cb -0.03 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.23 1i54 h LYS 5 CO -0.05 1.11 0.20 0.78 -0.57 0.00 0.00 179.45 180.93 1i54 h GLY 6 N 0.86 0.79 0.94 3.86 0.00 -0.70 -2.06 103.07 106.76 1i54 h GLY 6 Ca 0.11 -0.39 -0.03 0.00 0.00 0.00 0.00 47.33 47.03 1i54 h GLY 6 CO 0.07 0.37 0.15 1.70 0.00 0.00 0.00 176.54 178.83 1i54 h LYS 7 N 0.73 0.62 -0.46 4.80 3.64 -0.94 -0.24 116.57 124.72 1i54 h LYS 7 Ca 0.18 -0.12 -0.06 0.00 -1.27 0.00 0.00 60.65 59.38 1i54 h LYS 7 Cb 0.15 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 31.85 1i54 h LYS 7 CO -0.02 0.59 0.05 0.87 -2.27 0.00 0.00 179.45 178.68 1i54 h LYS 8 N 0.52 0.72 -0.50 1.90 1.57 -1.35 -0.09 116.57 119.34 1i54 h LYS 8 Ca 0.14 -0.16 -0.05 0.00 -1.87 0.00 0.00 60.65 58.70 1i54 h LYS 8 Cb 0.21 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 32.40 1i54 h LYS 8 CO -0.01 0.70 0.10 1.15 -0.57 0.00 0.00 179.45 180.82 1i54 h THR 9 N 0.69 1.25 -0.16 -0.16 2.02 -1.06 -1.03 112.91 114.45 1i54 h THR 9 Ca 0.15 -0.89 -0.00 0.00 0.77 0.00 0.00 66.41 66.43 1i54 h THR 9 Cb 0.35 0.86 -0.01 0.00 -1.74 0.00 0.00 68.15 67.61 1i54 h THR 9 CO 0.01 0.32 0.08 0.15 0.37 0.00 0.00 175.52 176.45 1i54 h PHE 10 N 0.70 0.22 -0.87 3.16 3.04 -0.54 0.52 116.94 123.18 1i54 h PHE 10 Ca 0.15 -0.01 0.02 0.00 3.98 0.00 0.00 57.97 62.12 1i54 h PHE 10 Cb 0.37 -0.07 -0.05 0.00 2.56 0.00 0.00 35.95 38.76 1i54 h PHE 10 CO 0.03 0.24 0.57 0.28 -2.02 0.00 0.00 178.31 177.40 1i54 h VAL 11 N 0.15 1.18 -0.17 1.41 2.07 -0.87 0.33 116.25 120.35 1i54 h VAL 11 Ca 0.06 -0.39 -0.19 0.00 0.82 0.00 0.00 66.70 67.00 1i54 h VAL 11 Cb 0.09 -0.05 0.01 0.00 -1.52 0.00 0.00 31.29 29.82 1i54 h VAL 11 CO -0.01 0.21 -0.62 -0.61 0.02 0.00 0.00 177.57 176.55 1i54 h GLN 12 N 1.13 0.73 0.00 1.57 4.15 -0.97 -3.36 115.11 118.36 1i54 h GLN 12 Ca 0.33 -0.55 0.00 0.00 0.77 0.00 0.00 58.65 59.20 1i54 h GLN 12 Cb -0.06 0.10 0.00 0.00 0.21 0.00 0.00 27.48 27.73 1i54 h GLN 12 CO -0.09 1.17 -0.56 1.63 -1.93 0.00 0.00 178.83 179.04 1i54 n LYS 13 N -4.06 3.61 0.00 1.69 5.02 0.16 -4.83 118.16 119.74 1i54 n LYS 13 Ca -0.07 -0.01 0.00 0.00 -2.02 0.00 0.00 58.31 56.21 1i54 n LYS 13 Cb 0.66 -0.93 0.00 0.00 -0.02 0.00 0.00 35.03 34.74 1i54 n LYS 13 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1i54 h ALA 15 N 0.00 2.53 0.00 0.00 0.00 -0.97 -0.66 119.26 120.16 1i54 h ALA 15 Ca 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 1i54 h ALA 15 Cb 0.84 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 18.65 1i54 h ALA 15 CO 0.00 -0.78 -0.02 -0.56 0.00 0.00 0.00 179.25 177.89 1i54 h GLN 16 N 0.15 0.00 0.00 0.00 -0.00 -1.86 -3.07 115.11 110.33 1i54 h GLN 16 Ca 0.40 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 59.05 1i54 h GLN 16 Cb 1.35 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.83 1i54 h GLN 16 CO -0.07 0.02 0.00 0.00 -0.00 0.00 0.00 178.83 178.78 1i54 s HIS 18 N -0.19 0.09 0.27 0.00 3.76 -0.59 -0.28 115.29 118.34 1i54 s HIS 18 Ca 0.00 -0.21 0.12 0.00 -0.15 0.00 0.00 55.06 54.82 1i54 s HIS 18 Cb 0.00 -0.08 -0.05 0.00 1.11 0.00 0.00 32.58 33.56 1i54 s HIS 18 CO 0.00 -0.25 -0.17 0.95 -0.85 0.00 0.00 174.74 174.42 1i54 s THR 19 N -1.31 2.62 0.00 1.30 -4.23 -1.26 -4.36 115.64 108.40 1i54 s THR 19 Ca -0.14 -2.29 0.00 0.00 -1.18 0.00 0.00 61.69 58.08 1i54 s THR 19 Cb -0.08 -2.37 0.00 0.00 1.34 0.00 0.00 72.50 71.40 1i54 s THR 19 CO 0.01 -0.36 0.00 1.33 -0.54 0.00 0.00 174.62 175.05 1i54 n VAL 20 N -0.56 0.00 -1.25 2.29 0.24 -1.26 -0.84 118.33 116.95 1i54 n VAL 20 Ca -0.06 0.00 -0.33 0.00 -2.04 0.00 0.00 64.34 61.90 1i54 n VAL 20 Cb 0.59 -0.04 0.11 0.00 -1.47 0.00 0.00 33.84 33.03 1i54 n VAL 20 CO 0.00 0.00 0.00 -1.83 -2.14 0.00 0.00 176.83 172.86 1i54 s GLU 21 N -1.86 1.87 0.01 7.34 -1.05 -1.26 -3.29 118.70 120.46 1i54 s GLU 21 Ca 0.00 1.71 -0.30 0.00 -0.15 0.00 0.00 54.97 56.23 1i54 s GLU 21 Cb 0.00 -1.81 -0.07 0.00 -0.44 0.00 0.00 34.13 31.81 1i54 s GLU 21 CO 0.00 -2.03 1.62 1.21 0.95 0.00 0.00 175.26 177.02 1i54 s ASN 22 N -2.20 6.66 0.00 0.83 2.47 -1.26 -1.31 114.94 120.12 1i54 s ASN 22 Ca 0.72 2.34 0.00 0.00 0.42 0.00 0.00 52.86 56.34 1i54 s ASN 22 Cb -0.28 -2.55 0.00 0.00 -1.45 0.00 0.00 41.25 36.97 1i54 s ASN 22 CO 0.49 -0.88 0.00 0.61 -3.72 0.00 0.00 177.10 173.60 1i54 n GLY 23 N 4.01 0.70 3.73 1.21 0.00 -1.26 -5.03 105.19 108.55 1i54 n GLY 23 Ca 0.16 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.81 1i54 n GLY 23 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1i54 s GLY 24 N -1.92 2.87 0.36 -0.02 0.00 -0.43 -4.99 107.32 103.19 1i54 s GLY 24 Ca 0.00 1.23 -0.20 0.00 0.00 0.00 0.00 44.72 45.75 1i54 s GLY 24 CO 0.00 1.66 0.86 -1.59 0.00 0.00 0.00 173.10 174.03 1i54 s LYS 25 N -3.37 4.21 0.03 2.90 -2.85 -1.26 -4.75 119.74 114.66 1i54 s LYS 25 Ca 0.83 0.99 -0.29 0.00 -1.00 0.00 0.00 55.97 56.49 1i54 s LYS 25 Cb -0.38 -2.41 -0.04 0.00 -2.06 0.00 0.00 37.83 32.94 1i54 s LYS 25 CO 0.40 0.11 0.95 -1.01 0.10 0.00 0.00 175.35 175.90 1i54 s HIS 26 N -1.98 3.70 0.00 1.78 3.76 -1.26 -4.36 115.29 116.93 1i54 s HIS 26 Ca 0.56 1.69 0.00 0.00 -0.15 0.00 0.00 55.06 57.16 1i54 s HIS 26 Cb -0.11 -3.07 0.00 0.00 1.11 0.00 0.00 32.58 30.50 1i54 s HIS 26 CO 0.17 0.06 0.00 1.63 -0.85 0.00 0.00 174.74 175.75 1i54 n LYS 27 N 3.55 0.00 -0.16 1.40 5.02 -1.26 -4.93 118.16 121.78 1i54 n LYS 27 Ca 0.04 0.00 -0.09 0.00 -2.02 0.00 0.00 58.31 56.24 1i54 n LYS 27 Cb 0.50 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.52 1i54 n LYS 27 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1i54 h VAL 28 N 0.00 1.25 -1.23 -0.18 2.07 -1.79 -3.44 116.25 112.92 1i54 h VAL 28 Ca 0.00 -0.92 -0.50 0.00 0.82 0.00 0.00 66.70 66.10 1i54 h VAL 28 Cb 0.00 0.94 -0.02 0.00 -1.52 0.00 0.00 31.29 30.68 1i54 h VAL 28 CO 0.00 0.32 -0.32 -0.83 0.02 0.00 0.00 177.57 176.76 1i54 s GLY 29 N -3.27 2.12 0.54 2.17 0.00 0.61 -5.07 107.32 104.43 1i54 s GLY 29 Ca -0.13 -1.78 -0.18 0.00 0.00 0.00 0.00 44.72 42.63 1i54 s GLY 29 CO 0.80 -1.73 1.05 2.56 0.00 0.00 0.00 173.10 175.78 1i54 s PRO 30 N -4.24 3.56 0.42 2.90 0.04 -1.26 -4.64 135.00 131.78 1i54 s PRO 30 Ca 0.47 1.30 -0.26 0.00 0.04 0.00 0.00 61.00 62.56 1i54 s PRO 30 Cb -0.04 -2.06 -0.09 0.00 0.04 0.00 0.00 34.50 32.35 1i54 s PRO 30 CO 0.28 -0.63 1.38 1.21 0.04 0.00 0.00 177.00 179.29 1i54 s ASN 31 N -2.34 6.13 0.00 6.66 3.84 -1.26 -4.41 114.94 123.55 1i54 s ASN 31 Ca 0.66 2.83 0.23 0.00 0.21 0.00 0.00 52.86 56.78 1i54 s ASN 31 Cb -0.17 -2.65 0.51 0.00 -0.55 0.00 0.00 41.25 38.39 1i54 s ASN 31 CO 0.28 -1.00 1.45 0.18 -2.79 0.00 0.00 177.10 175.22 1i54 n LEU 32 N 0.04 3.39 -4.71 3.21 4.77 -0.02 -4.88 117.00 118.80 1i54 n LEU 32 Ca 0.04 -1.53 -0.42 0.00 -0.03 0.00 0.00 56.01 54.06 1i54 n LEU 32 Cb 0.42 -0.30 -0.03 0.00 -2.33 0.00 0.00 43.42 41.18 1i54 n LEU 32 CO 0.58 0.77 1.36 1.87 -1.33 0.00 0.00 177.39 180.63 1i54 n TRP 33 N 1.41 2.71 -1.01 -1.77 -0.00 -1.21 -2.32 117.44 115.26 1i54 n TRP 33 Ca 0.20 0.06 -0.00 0.00 -0.00 0.00 0.00 57.50 57.76 1i54 n TRP 33 Cb 0.58 -2.66 -0.00 0.00 -0.00 0.00 0.00 31.31 29.23 1i54 n TRP 33 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 177.69 178.10 1i54 n GLY 34 N 3.89 0.44 0.11 5.87 0.00 0.03 -4.97 105.19 110.56 1i54 n GLY 34 Ca 0.16 -0.60 -0.08 0.00 0.00 0.00 0.00 46.02 45.50 1i54 n GLY 34 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 1i54 h LEU 35 N 0.00 -0.17 -9.65 0.99 5.85 -1.68 -3.40 115.31 107.24 1i54 h LEU 35 Ca -0.00 0.06 -0.53 0.00 0.84 0.00 0.00 57.88 58.25 1i54 h LEU 35 Cb 0.02 0.12 0.05 0.00 0.37 0.00 0.00 40.66 41.22 1i54 h LEU 35 CO 0.01 -0.06 0.81 -0.36 -0.34 0.00 0.00 178.44 178.50 1i54 s PHE 36 N -6.20 3.07 0.00 1.25 0.08 -1.26 -2.47 117.98 112.45 1i54 s PHE 36 Ca -0.13 0.84 0.00 0.00 0.12 0.00 0.00 56.93 57.75 1i54 s PHE 36 Cb 0.11 -3.85 0.00 0.00 -0.57 0.00 0.00 43.02 38.71 1i54 s PHE 36 CO 0.69 -2.96 0.00 0.41 -0.10 0.00 0.00 175.22 173.26 1i54 n GLY 37 N 3.09 0.89 3.65 4.36 0.00 0.61 -5.00 105.19 112.79 1i54 n GLY 37 Ca 0.11 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.83 1i54 n GLY 37 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1i54 s ARG 38 N -0.15 2.40 0.82 1.61 3.52 -1.03 -4.86 118.95 121.26 1i54 s ARG 38 Ca 0.00 -0.90 -0.11 0.00 -0.13 0.00 0.00 55.73 54.58 1i54 s ARG 38 Cb 0.00 -2.46 0.08 0.00 -1.56 0.00 0.00 34.95 31.02 1i54 s ARG 38 CO 0.00 0.53 1.09 0.15 -0.81 0.00 0.00 175.30 176.26 1i54 s LYS 39 N -2.28 1.87 0.48 5.12 1.02 -1.26 -0.85 119.74 123.84 1i54 s LYS 39 Ca 0.24 0.75 -0.24 0.00 0.02 0.00 0.00 55.97 56.74 1i54 s LYS 39 Cb -0.11 -1.89 -0.07 0.00 -0.52 0.00 0.00 37.83 35.24 1i54 s LYS 39 CO 0.17 -1.80 1.34 0.95 -0.92 0.00 0.00 175.35 175.09 1i54 s THR 40 N -3.06 2.34 -1.02 2.17 -4.23 -0.73 -3.80 115.64 107.31 1i54 s THR 40 Ca 0.61 0.27 -0.04 0.00 -1.18 0.00 0.00 61.69 61.36 1i54 s THR 40 Cb -0.16 -3.15 0.00 0.00 1.34 0.00 0.00 72.50 70.54 1i54 s THR 40 CO 0.55 0.02 0.87 0.61 -0.54 0.00 0.00 174.62 176.13 1i54 n GLY 41 N 0.63 -0.22 0.21 3.99 0.00 -1.25 -4.65 105.19 103.90 1i54 n GLY 41 Ca 0.07 0.03 0.02 0.00 0.00 0.00 0.00 46.02 46.14 1i54 n GLY 41 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1i54 n GLN 42 N -3.80 2.84 -2.10 1.61 1.13 -1.25 -4.84 117.38 110.97 1i54 n GLN 42 Ca -0.10 -1.65 -0.42 0.00 -1.94 0.00 0.00 57.00 52.89 1i54 n GLN 42 Cb 0.59 -1.09 -0.03 0.00 0.11 0.00 0.00 30.24 29.82 1i54 n GLN 42 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1i54 s ALA 43 N -0.98 3.62 0.19 -1.58 0.00 -1.26 -4.92 121.76 116.84 1i54 s ALA 43 Ca 0.08 1.22 -0.32 0.00 0.00 0.00 0.00 51.96 52.94 1i54 s ALA 43 Cb 0.04 -3.54 -0.11 0.00 0.00 0.00 0.00 23.12 19.51 1i54 s ALA 43 CO 0.05 -0.66 1.62 -2.00 0.00 0.00 0.00 175.76 174.78 1i54 s GLU 44 N 0.45 4.18 0.00 0.00 2.12 -1.26 -3.10 118.70 121.09 1i54 s GLU 44 Ca 0.62 2.46 0.00 0.00 0.36 0.00 0.00 54.97 58.42 1i54 s GLU 44 Cb -0.39 -3.11 0.00 0.00 0.26 0.00 0.00 34.13 30.88 1i54 s GLU 44 CO 0.36 -0.65 0.00 0.41 -0.54 0.00 0.00 175.26 174.83 1i54 n GLY 45 N 3.66 0.60 3.85 -1.50 0.00 -1.26 -5.01 105.19 105.53 1i54 n GLY 45 Ca 0.14 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.79 1i54 n GLY 45 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1i54 s TYR 46 N -2.65 3.61 -0.85 1.61 5.04 -1.18 -5.04 117.35 117.90 1i54 s TYR 46 Ca 0.00 0.65 -0.19 0.00 -2.44 0.00 0.00 57.07 55.10 1i54 s TYR 46 Cb 0.00 -2.08 0.13 0.00 0.35 0.00 0.00 41.96 40.36 1i54 s TYR 46 CO 0.00 0.65 1.02 -1.12 -1.34 0.00 0.00 175.55 174.76 1i54 s SER 47 N -0.85 6.54 0.68 4.32 0.01 -1.26 -4.94 113.70 118.20 1i54 s SER 47 Ca 0.17 -1.92 -0.10 0.00 1.31 0.00 0.00 55.95 55.41 1i54 s SER 47 Cb -0.13 -2.37 0.02 0.00 0.21 0.00 0.00 66.02 63.74 1i54 s SER 47 CO 0.06 -1.06 1.06 -0.31 0.41 0.00 0.00 173.24 173.40 1i54 s TYR 48 N 2.57 3.29 0.73 2.43 2.02 -1.26 -5.07 117.35 122.07 1i54 s TYR 48 Ca 0.27 0.95 -0.11 0.00 -0.37 0.00 0.00 57.07 57.81 1i54 s TYR 48 Cb -0.09 -3.02 0.03 0.00 -0.40 0.00 0.00 41.96 38.48 1i54 s TYR 48 CO -0.05 -1.13 1.08 0.95 -1.57 0.00 0.00 175.55 174.83 1i54 s THR 49 N -3.29 3.66 0.41 -0.71 -4.23 -1.26 -4.90 115.64 105.31 1i54 s THR 49 Ca 0.57 0.54 0.08 0.00 -1.18 0.00 0.00 61.69 61.70 1i54 s THR 49 Cb -0.11 -3.35 0.23 0.00 1.34 0.00 0.00 72.50 70.60 1i54 s THR 49 CO 0.50 -0.70 2.01 0.44 -0.54 0.00 0.00 174.62 176.33 1i54 h ASP 50 N -0.80 0.37 0.01 3.99 3.32 -1.97 -2.37 116.42 118.97 1i54 h ASP 50 Ca -0.45 -0.03 -0.00 0.00 0.02 0.00 0.00 57.03 56.56 1i54 h ASP 50 Cb 1.24 -0.09 0.00 0.00 0.22 0.00 0.00 39.33 40.69 1i54 h ASP 50 CO 0.59 0.35 -0.01 0.00 -1.72 0.00 0.00 179.24 178.46 1i54 h ALA 51 N 1.71 -0.02 -0.79 3.45 0.00 -1.87 0.15 119.26 121.89 1i54 h ALA 51 Ca 0.10 -0.08 -0.03 0.00 0.00 0.00 0.00 54.91 54.91 1i54 h ALA 51 Cb 0.10 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 17.86 1i54 h ALA 51 CO -0.01 -0.44 0.38 -0.97 0.00 0.00 0.00 179.25 178.22 1i54 h ASN 52 N -0.16 1.03 0.15 0.00 -0.00 -1.85 -1.67 115.58 113.08 1i54 h ASN 52 Ca -0.00 -0.13 -0.12 0.00 -0.00 0.00 0.00 56.30 56.04 1i54 h ASN 52 Cb 0.16 -0.27 -0.01 0.00 -0.00 0.00 0.00 38.32 38.20 1i54 h ASN 52 CO 0.00 0.88 -0.43 0.11 -0.00 0.00 0.00 177.43 177.99 1i54 h LYS 53 N 1.12 0.35 0.00 6.67 1.57 -1.20 -3.25 116.57 121.83 1i54 h LYS 53 Ca 0.27 -0.18 0.00 0.00 -1.87 0.00 0.00 60.65 58.88 1i54 h LYS 53 Cb 0.12 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.43 1i54 h LYS 53 CO -0.03 0.72 -0.47 0.43 -0.57 0.00 0.00 179.45 179.53 1i54 n SER 54 N -4.01 0.61 -0.29 0.86 7.64 0.50 -4.25 113.62 114.68 1i54 n SER 54 Ca -0.02 0.13 0.12 0.00 1.01 0.00 0.00 58.87 60.12 1i54 n SER 54 Cb 0.51 0.00 0.27 0.00 -1.01 0.00 0.00 64.21 63.98 1i54 n SER 54 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 1i54 h LYS 55 N 0.00 0.22 0.00 1.43 1.63 -1.34 -3.45 116.57 115.06 1i54 h LYS 55 Ca 0.00 -0.01 0.00 0.00 -0.85 0.00 0.00 60.65 59.79 1i54 h LYS 55 Cb 0.67 -0.05 0.00 0.00 -0.60 0.00 0.00 32.23 32.25 1i54 h LYS 55 CO 0.00 0.15 0.00 0.41 -3.45 0.00 0.00 179.45 176.56 1i54 n GLY 56 N -1.37 1.10 3.93 5.01 0.00 -1.26 -5.04 105.19 107.56 1i54 n GLY 56 Ca 0.20 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.97 1i54 n GLY 56 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 1i54 s ILE 57 N -3.90 3.89 -0.19 -0.61 -5.25 -1.26 -4.86 121.20 109.02 1i54 s ILE 57 Ca 0.00 -0.17 -0.12 0.00 -0.99 0.00 0.00 60.65 59.38 1i54 s ILE 57 Cb 0.00 -3.50 -0.05 0.00 2.95 0.00 0.00 42.46 41.86 1i54 s ILE 57 CO 0.00 -0.45 0.20 -0.69 -1.79 0.00 0.00 174.94 172.21 1i54 s VAL 58 N -2.81 5.36 0.02 8.37 1.01 -1.26 -1.77 120.40 129.32 1i54 s VAL 58 Ca 0.51 0.34 -0.30 0.00 0.00 0.00 0.00 61.98 62.53 1i54 s VAL 58 Cb -0.10 -3.54 -0.05 0.00 0.00 0.00 0.00 36.38 32.68 1i54 s VAL 58 CO 0.42 0.40 1.26 0.26 0.00 0.00 0.00 175.10 177.45 1i54 s TRP 59 N 0.50 3.21 0.07 5.22 0.23 -0.03 -4.73 118.94 123.42 1i54 s TRP 59 Ca 0.11 1.13 -0.03 0.00 -2.03 0.00 0.00 56.10 55.29 1i54 s TRP 59 Cb -0.12 -3.50 0.01 0.00 0.03 0.00 0.00 33.47 29.89 1i54 s TRP 59 CO 0.01 -1.66 0.14 0.27 0.96 0.00 0.00 176.95 176.68 1i54 n ASN 60 N 4.62 -0.40 -0.04 2.95 0.23 -1.26 -0.28 115.26 121.08 1i54 n ASN 60 Ca 0.11 -1.28 -0.08 0.00 -0.53 0.00 0.00 54.58 52.80 1i54 n ASN 60 Cb 0.45 0.67 -0.02 0.00 -2.08 0.00 0.00 39.78 38.80 1i54 n ASN 60 CO 0.00 0.00 0.00 -1.13 -0.93 0.00 0.00 177.26 175.20 1i54 h ASN 61 N 0.35 -0.37 -0.54 0.53 -1.24 -1.98 -0.29 115.58 112.04 1i54 h ASN 61 Ca -0.06 0.09 -0.08 0.00 0.71 0.00 0.00 56.30 56.96 1i54 h ASN 61 Cb 0.22 0.20 -0.02 0.00 0.73 0.00 0.00 38.32 39.45 1i54 h ASN 61 CO 0.07 -0.15 0.02 -2.24 -1.29 0.00 0.00 177.43 173.85 1i54 h ASP 62 N -0.10 0.91 0.10 1.15 2.03 -1.97 -1.52 116.42 117.02 1i54 h ASP 62 Ca 0.11 -0.30 -0.23 0.00 -0.73 0.00 0.00 57.03 55.89 1i54 h ASP 62 Cb 0.27 -0.24 0.01 0.00 -0.83 0.00 0.00 39.33 38.53 1i54 h ASP 62 CO -0.27 0.98 -0.90 0.71 -1.03 0.00 0.00 179.24 178.73 1i54 h THR 63 N 0.81 1.33 -0.47 1.15 1.35 -1.81 -2.90 112.91 112.37 1i54 h THR 63 Ca 0.15 -2.22 -0.11 0.00 -0.55 0.00 0.00 66.41 63.69 1i54 h THR 63 Cb 0.50 2.25 -0.02 0.00 -1.73 0.00 0.00 68.15 69.16 1i54 h THR 63 CO 0.02 0.68 -0.14 -0.07 -0.25 0.00 0.00 175.52 175.76 1i54 h LEU 64 N 0.37 0.88 -0.79 3.87 3.38 -1.05 -0.36 115.31 121.61 1i54 h LEU 64 Ca -0.08 -0.29 -0.03 0.00 0.09 0.00 0.00 57.88 57.57 1i54 h LEU 64 Cb 1.53 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 42.01 1i54 h LEU 64 CO 0.17 1.03 0.38 0.24 0.09 0.00 0.00 178.44 180.35 1i54 h MET 65 N 0.78 1.14 -0.10 1.13 2.86 -1.29 -0.60 114.93 118.85 1i54 h MET 65 Ca 0.12 -0.17 -0.06 0.00 -2.06 0.00 0.00 59.70 57.53 1i54 h MET 65 Cb 0.67 -0.21 0.00 0.00 0.06 0.00 0.00 31.60 32.12 1i54 h MET 65 CO 0.05 0.88 -0.19 1.49 1.06 0.00 0.00 176.91 180.20 1i54 h GLU 66 N 1.12 0.30 0.12 1.72 4.81 -1.30 -3.18 114.58 118.16 1i54 h GLU 66 Ca 0.27 -0.19 0.01 0.00 -0.13 0.00 0.00 59.36 59.32 1i54 h GLU 66 Cb 0.12 0.02 -0.02 0.00 0.63 0.00 0.00 28.75 29.50 1i54 h GLU 66 CO -0.03 0.78 -0.16 -0.92 -0.73 0.00 0.00 179.01 177.95 1i54 h TYR 67 N -0.14 -0.41 0.00 0.92 5.03 -0.90 -2.80 116.97 118.67 1i54 h TYR 67 Ca 0.00 0.01 0.00 0.00 2.58 0.00 0.00 58.73 61.32 1i54 h TYR 67 Cb 0.77 0.17 0.00 0.00 1.55 0.00 0.00 36.73 39.22 1i54 h TYR 67 CO 0.11 -0.24 0.00 -0.07 -1.32 0.00 0.00 178.16 176.64 1i54 h LEU 68 N -0.32 0.00 -0.37 2.82 3.38 -1.20 -1.13 115.31 118.48 1i54 h LEU 68 Ca 0.02 0.00 -0.19 0.00 0.09 0.00 0.00 57.88 57.80 1i54 h LEU 68 Cb 0.33 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.07 1i54 h LEU 68 CO -0.07 0.00 -0.80 -0.08 0.09 0.00 0.00 178.44 177.57 1i54 h GLU 69 N 0.00 0.24 -0.87 1.13 4.81 -1.47 0.24 114.58 118.66 1i54 h GLU 69 Ca 0.00 -0.23 -0.06 0.00 -0.13 0.00 0.00 59.36 58.94 1i54 h GLU 69 Cb 0.14 0.06 -0.18 0.00 0.63 0.00 0.00 28.75 29.41 1i54 h GLU 69 CO 0.00 0.92 -0.41 1.21 -0.73 0.00 0.00 179.01 180.01 1i54 s ASN 70 N -6.94 -1.32 0.17 1.04 3.84 -0.79 -4.15 114.94 106.80 1i54 s ASN 70 Ca -0.04 -0.93 -0.19 0.00 0.21 0.00 0.00 52.86 51.92 1i54 s ASN 70 Cb 0.10 1.70 0.11 0.00 -0.55 0.00 0.00 41.25 42.61 1i54 s ASN 70 CO 0.83 -0.12 1.63 -0.65 -2.79 0.00 0.00 177.10 176.00 1i54 h PRO 71 N 6.18 -0.11 -0.11 0.43 0.11 -1.44 -2.49 132.00 134.57 1i54 h PRO 71 Ca 0.04 0.01 -0.05 0.00 0.11 0.00 0.00 66.00 66.11 1i54 h PRO 71 Cb 1.17 0.03 -0.01 0.00 0.11 0.00 0.00 31.00 32.29 1i54 h PRO 71 CO 0.05 -0.07 -0.15 1.57 -0.21 0.00 0.00 178.00 179.19 1i54 h LYS 72 N -0.12 0.17 -0.35 1.05 2.10 -1.83 -0.22 116.57 117.36 1i54 h LYS 72 Ca 0.21 -0.04 -0.10 0.00 -2.00 0.00 0.00 60.65 58.72 1i54 h LYS 72 Cb 0.44 -0.02 -0.01 0.00 -0.90 0.00 0.00 32.23 31.73 1i54 h LYS 72 CO -0.50 0.32 -0.18 -0.22 -2.00 0.00 0.00 179.45 176.87 1i54 h LYS 73 N 0.16 0.74 -0.13 0.07 3.64 -1.83 -1.92 116.57 117.30 1i54 h LYS 73 Ca 0.03 -0.33 -0.22 0.00 -1.27 0.00 0.00 60.65 58.87 1i54 h LYS 73 Cb 0.36 -0.02 0.01 0.00 -0.41 0.00 0.00 32.23 32.17 1i54 h LYS 73 CO 0.02 0.94 -0.78 -0.92 -2.27 0.00 0.00 179.45 176.44 1i54 h TYR 74 N 0.52 0.95 -2.57 1.91 3.20 -1.22 -3.38 116.97 116.39 1i54 h TYR 74 Ca 0.08 -0.43 -0.60 0.00 3.14 0.00 0.00 58.73 60.92 1i54 h TYR 74 Cb 0.72 -0.14 -0.40 0.00 1.54 0.00 0.00 36.73 38.45 1i54 h TYR 74 CO 0.06 1.24 -0.77 -0.89 -1.64 0.00 0.00 178.16 176.17 1i54 n ILE 75 N -3.91 0.61 -1.71 1.81 5.41 -0.12 -5.08 119.36 116.37 1i54 n ILE 75 Ca -0.07 -4.39 -0.43 0.00 1.00 0.00 0.00 62.75 58.86 1i54 n ILE 75 Cb 0.75 -1.98 -0.03 0.00 -0.71 0.00 0.00 39.64 37.67 1i54 n ILE 75 CO 0.00 0.00 0.00 -0.81 0.00 0.00 0.00 176.55 175.74 1i54 n PRO 76 N 1.96 2.57 -0.15 0.38 -0.04 -0.72 -1.58 135.00 137.41 1i54 n PRO 76 Ca 0.25 0.92 0.00 0.00 -0.04 0.00 0.00 63.50 64.63 1i54 n PRO 76 Cb 0.42 -2.72 0.00 0.00 -0.04 0.00 0.00 33.50 31.16 1i54 n PRO 76 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1i54 n GLY 77 N 3.21 0.61 3.75 0.55 0.00 -1.26 -4.82 105.19 107.24 1i54 n GLY 77 Ca 0.14 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.79 1i54 n GLY 77 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1i54 s THR 78 N -2.36 2.54 -2.15 2.61 -1.32 -0.61 -4.80 115.64 109.54 1i54 s THR 78 Ca 0.00 0.36 0.18 0.00 -1.21 0.00 0.00 61.69 61.02 1i54 s THR 78 Cb 0.00 -3.16 0.44 0.00 -1.51 0.00 0.00 72.50 68.27 1i54 s THR 78 CO 0.00 -0.05 1.42 2.29 -2.21 0.00 0.00 174.62 176.07 1i54 n LYS 79 N -1.32 2.12 -2.74 7.08 2.85 -1.26 -4.77 118.16 120.11 1i54 n LYS 79 Ca 0.12 -1.71 -0.43 0.00 -1.05 0.00 0.00 58.31 55.24 1i54 n LYS 79 Cb 0.48 -1.41 -0.03 0.00 -0.65 0.00 0.00 35.03 33.42 1i54 n LYS 79 CO 0.00 0.00 0.00 1.41 -0.05 0.00 0.00 177.40 178.76 1i54 s MET 80 N -1.47 3.48 -0.82 -1.58 1.75 -1.26 -4.95 119.30 114.44 1i54 s MET 80 Ca 0.34 0.08 -0.15 0.00 -1.25 0.00 0.00 55.69 54.71 1i54 s MET 80 Cb 0.18 -3.99 0.20 0.00 2.84 0.00 0.00 34.83 34.06 1i54 s MET 80 CO 0.25 -1.44 0.80 0.42 -0.65 0.00 0.00 175.02 174.39 1i54 s ILE 81 N 4.19 5.46 -0.17 10.11 -1.09 -1.26 -4.77 121.20 133.67 1i54 s ILE 81 Ca 0.37 -2.26 -0.09 0.00 -2.23 0.00 0.00 60.65 56.44 1i54 s ILE 81 Cb -0.10 -4.50 0.06 0.00 -1.58 0.00 0.00 42.46 36.34 1i54 s ILE 81 CO 0.24 -1.08 0.42 0.12 -1.23 0.00 0.00 174.94 173.41 1i54 s PHE 82 N 0.63 -0.62 0.41 3.97 2.19 -1.26 -5.07 117.98 118.24 1i54 s PHE 82 Ca 0.19 1.32 0.11 0.00 0.33 0.00 0.00 56.93 58.88 1i54 s PHE 82 Cb -0.11 0.28 0.88 0.00 -1.31 0.00 0.00 43.02 42.75 1i54 s PHE 82 CO -0.08 -0.35 1.96 0.00 1.83 0.00 0.00 175.22 178.58 1i54 h ALA 83 N 7.15 1.60 0.00 11.12 0.00 -1.96 -3.40 119.26 133.78 1i54 h ALA 83 Ca -0.36 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.38 1i54 h ALA 83 Cb 1.18 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.90 1i54 h ALA 83 CO 0.29 0.29 0.00 0.41 0.00 0.00 0.00 179.25 180.24 1i54 n GLY 84 N -1.01 2.66 3.42 0.00 0.00 -1.26 -4.38 105.19 104.63 1i54 n GLY 84 Ca -0.01 -2.01 -0.44 0.00 0.00 0.00 0.00 46.02 43.56 1i54 n GLY 84 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1i54 s ILE 85 N -2.64 5.15 0.17 -0.61 -1.09 0.83 -4.96 121.20 118.04 1i54 s ILE 85 Ca 0.00 -0.81 -0.06 0.00 -2.23 0.00 0.00 60.65 57.56 1i54 s ILE 85 Cb 0.00 -4.12 -0.08 0.00 -1.58 0.00 0.00 42.46 36.68 1i54 s ILE 85 CO 0.00 -0.56 1.46 0.11 -1.23 0.00 0.00 174.94 174.71 1i54 h LYS 86 N 8.78 0.63 -6.39 2.79 1.79 -1.85 -3.38 116.57 118.95 1i54 h LYS 86 Ca -0.28 -0.42 -0.54 0.00 -2.18 0.00 0.00 60.65 57.23 1i54 h LYS 86 Cb 1.11 0.06 -0.01 0.00 -1.58 0.00 0.00 32.23 31.81 1i54 h LYS 86 CO 0.86 1.04 0.58 0.15 -1.08 0.00 0.00 179.45 181.01 1i54 s LYS 87 N -3.96 4.42 0.19 3.15 1.02 -1.26 -4.94 119.74 118.36 1i54 s LYS 87 Ca -0.08 1.65 -0.12 0.00 0.02 0.00 0.00 55.97 57.44 1i54 s LYS 87 Cb 0.11 -3.46 0.10 0.00 -0.52 0.00 0.00 37.83 34.06 1i54 s LYS 87 CO 0.86 -0.30 1.82 -0.22 -0.92 0.00 0.00 175.35 176.59 1i54 h LYS 88 N 7.07 0.87 -0.84 1.68 3.64 -1.99 -1.70 116.57 125.30 1i54 h LYS 88 Ca -0.38 -0.09 -0.03 0.00 -1.27 0.00 0.00 60.65 58.89 1i54 h LYS 88 Cb 1.19 -0.18 -0.04 0.00 -0.41 0.00 0.00 32.23 32.79 1i54 h LYS 88 CO 0.83 0.64 0.42 0.78 -2.27 0.00 0.00 179.45 179.84 1i54 h GLY 89 N 0.87 1.29 1.28 5.01 0.00 -1.98 0.20 103.07 109.73 1i54 h GLY 89 Ca 0.23 -0.62 -0.12 0.00 0.00 0.00 0.00 47.33 46.81 1i54 h GLY 89 CO -0.04 0.60 -0.22 -2.09 0.00 0.00 0.00 176.54 174.78 1i54 h GLU 90 N 1.19 0.83 -0.55 4.80 4.81 -1.92 -2.05 114.58 121.69 1i54 h GLU 90 Ca 0.29 -0.34 -0.12 0.00 -0.13 0.00 0.00 59.36 59.06 1i54 h GLU 90 Cb 0.10 -0.04 -0.02 0.00 0.63 0.00 0.00 28.75 29.42 1i54 h GLU 90 CO -0.04 0.97 -0.11 -0.09 -0.73 0.00 0.00 179.01 179.01 1i54 h ARG 91 N 0.72 1.05 -0.61 1.92 2.43 -0.87 -1.99 114.38 117.03 1i54 h ARG 91 Ca 0.10 -0.39 -0.08 0.00 -0.81 0.00 0.00 59.98 58.80 1i54 h ARG 91 Cb 0.75 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 30.21 1i54 h ARG 91 CO 0.06 1.09 0.06 0.37 -1.51 0.00 0.00 179.97 180.04 1i54 h GLN 92 N 0.93 1.03 -0.62 0.20 5.75 -0.76 -0.96 115.11 120.68 1i54 h GLN 92 Ca 0.14 -0.29 -0.07 0.00 -0.15 0.00 0.00 58.65 58.27 1i54 h GLN 92 Cb 0.69 -0.11 -0.03 0.00 1.07 0.00 0.00 27.48 29.10 1i54 h GLN 92 CO 0.05 0.98 0.09 -0.44 -2.65 0.00 0.00 178.83 176.86 1i54 h ASP 93 N 0.93 0.97 -0.50 -0.69 3.32 -1.28 -1.07 116.42 118.10 1i54 h ASP 93 Ca 0.18 -0.22 -0.04 0.00 0.02 0.00 0.00 57.03 56.96 1i54 h ASP 93 Cb 0.47 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.75 1i54 h ASP 93 CO 0.02 0.97 0.14 0.25 -1.72 0.00 0.00 179.24 178.90 1i54 h LEU 94 N 0.95 0.75 -0.91 1.55 5.85 -1.07 -1.79 115.31 120.64 1i54 h LEU 94 Ca 0.19 -0.22 -0.02 0.00 0.84 0.00 0.00 57.88 58.67 1i54 h LEU 94 Cb 0.43 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 41.22 1i54 h LEU 94 CO 0.01 0.77 0.50 0.58 -0.34 0.00 0.00 178.44 179.97 1i54 h VAL 95 N 0.69 1.26 -0.59 1.05 2.07 -0.88 0.38 116.25 120.23 1i54 h VAL 95 Ca 0.16 -0.64 0.01 0.00 0.82 0.00 0.00 66.70 67.05 1i54 h VAL 95 Cb 0.30 0.03 -0.03 0.00 -1.52 0.00 0.00 31.29 30.07 1i54 h VAL 95 CO -0.00 0.29 0.38 0.00 0.02 0.00 0.00 177.57 178.26 1i54 h ALA 96 N 1.28 0.75 -0.33 1.67 0.00 -0.85 -0.28 119.26 121.49 1i54 h ALA 96 Ca 0.32 -0.03 -0.05 0.00 0.00 0.00 0.00 54.91 55.15 1i54 h ALA 96 Cb 0.02 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.58 1i54 h ALA 96 CO -0.05 0.16 0.01 -0.92 0.00 0.00 0.00 179.25 178.45 1i54 h TYR 97 N 0.78 0.63 -0.53 0.00 3.20 -0.85 -2.40 116.97 117.80 1i54 h TYR 97 Ca 0.22 -0.11 0.07 0.00 3.14 0.00 0.00 58.73 62.05 1i54 h TYR 97 Cb -0.06 -0.17 -0.06 0.00 1.54 0.00 0.00 36.73 37.98 1i54 h TYR 97 CO -0.04 0.69 0.22 -0.07 -1.64 0.00 0.00 178.16 177.32 1i54 h LEU 98 N 0.39 0.26 -0.98 2.82 4.07 -0.50 0.15 115.31 121.52 1i54 h LEU 98 Ca 0.10 0.05 -0.03 0.00 0.08 0.00 0.00 57.88 58.08 1i54 h LEU 98 Cb 0.43 0.02 -0.03 0.00 1.08 0.00 0.00 40.66 42.15 1i54 h LEU 98 CO 0.02 0.17 0.32 0.50 -1.08 0.00 0.00 178.44 178.37 1i54 h LYS 99 N 0.42 1.05 0.01 1.13 3.64 -0.95 -1.46 116.57 120.41 1i54 h LYS 99 Ca 0.25 -0.16 -0.22 0.00 -1.27 0.00 0.00 60.65 59.25 1i54 h LYS 99 Cb 0.24 -0.19 -0.00 0.00 -0.41 0.00 0.00 32.23 31.87 1i54 h LYS 99 CO -0.23 0.83 -0.95 0.66 -2.27 0.00 0.00 179.45 177.49 1i54 h SER 100 N 1.04 0.43 0.71 4.20 4.64 -0.86 -3.34 113.55 120.37 1i54 h SER 100 Ca 0.25 -0.36 0.00 0.00 -0.47 0.00 0.00 61.79 61.21 1i54 h SER 100 Cb 0.14 -0.13 0.00 0.00 -0.31 0.00 0.00 62.40 62.10 1i54 h SER 100 CO -0.03 1.17 -0.55 0.00 -0.87 0.00 0.00 176.83 176.55 1i54 n ALA 101 N -2.51 3.16 -1.05 5.18 0.00 0.46 -4.13 120.51 121.62 1i54 n ALA 101 Ca -0.06 -0.29 0.03 0.00 0.00 0.00 0.00 53.44 53.13 1i54 n ALA 101 Cb 0.84 -1.16 0.29 0.00 0.00 0.00 0.00 19.45 19.42 1i54 n ALA 101 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1i54 n THR 102 N -1.82 2.57 -1.64 0.00 -2.24 -0.56 -4.46 114.28 106.12 1i54 n THR 102 Ca 0.04 -1.86 0.00 0.00 -2.27 0.00 0.00 64.05 59.97 1i54 n THR 102 Cb 0.39 -0.29 0.00 0.00 -2.10 0.00 0.00 70.33 68.33 1i54 n THR 102 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96