#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 0.23 1.61 2.15 -1.26 -4.89 116.67 120.84 1i54 s ASP 2 Ca 0.00 -0.40 -0.06 0.00 0.43 0.00 0.00 52.55 52.52 1i54 s ASP 2 Cb 0.00 -2.38 0.33 0.00 -0.30 0.00 0.00 42.92 40.57 1i54 s ASP 2 CO 0.00 -1.03 1.82 0.58 -0.17 0.00 0.00 175.17 176.37 1i54 h VAL 3 N 5.97 0.97 -0.54 1.11 2.07 -1.88 -0.82 116.25 123.12 1i54 h VAL 3 Ca -0.26 -0.28 -0.01 0.00 0.82 0.00 0.00 66.70 66.98 1i54 h VAL 3 Cb 1.08 0.08 -0.03 0.00 -1.52 0.00 0.00 31.29 30.91 1i54 h VAL 3 CO 1.01 0.15 0.31 0.00 0.02 0.00 0.00 177.57 179.06 1i54 h ALA 4 N 1.41 0.69 -0.34 1.67 0.00 -1.92 0.23 119.26 121.00 1i54 h ALA 4 Ca 0.36 -0.08 -0.11 0.00 0.00 0.00 0.00 54.91 55.08 1i54 h ALA 4 Cb 0.25 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 1i54 h ALA 4 CO -0.21 0.19 -0.26 0.87 0.00 0.00 0.00 179.25 179.85 1i54 h LYS 5 N 0.73 0.69 -0.40 0.00 1.57 -1.80 -2.73 116.57 114.62 1i54 h LYS 5 Ca 0.19 -0.29 -0.06 0.00 -1.87 0.00 0.00 60.65 58.62 1i54 h LYS 5 Cb 0.01 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.28 1i54 h LYS 5 CO -0.03 0.88 -0.02 0.78 -0.57 0.00 0.00 179.45 180.49 1i54 h GLY 6 N 0.98 0.69 1.00 3.86 0.00 -0.65 -2.57 103.07 106.38 1i54 h GLY 6 Ca 0.08 -0.44 0.00 0.00 0.00 0.00 0.00 47.33 46.97 1i54 h GLY 6 CO 0.06 0.41 0.20 1.70 0.00 0.00 0.00 176.54 178.91 1i54 h LYS 7 N 0.61 0.39 -0.83 4.80 3.64 -0.66 -0.27 116.57 124.25 1i54 h LYS 7 Ca 0.12 -0.03 -0.03 0.00 -1.27 0.00 0.00 60.65 59.45 1i54 h LYS 7 Cb 0.41 -0.09 -0.04 0.00 -0.41 0.00 0.00 32.23 32.10 1i54 h LYS 7 CO 0.02 0.27 0.40 -0.22 -2.27 0.00 0.00 179.45 177.65 1i54 h LYS 8 N 0.40 1.20 -0.60 1.90 3.64 -1.37 -0.43 116.57 121.31 1i54 h LYS 8 Ca 0.11 -0.17 -0.04 0.00 -1.27 0.00 0.00 60.65 59.28 1i54 h LYS 8 Cb -0.04 -0.22 -0.03 0.00 -0.41 0.00 0.00 32.23 31.54 1i54 h LYS 8 CO -0.02 0.92 0.23 1.15 -2.27 0.00 0.00 179.45 179.46 1i54 h THR 9 N 1.19 1.23 -0.06 1.00 2.02 -1.12 -0.91 112.91 116.26 1i54 h THR 9 Ca 0.29 -0.73 -0.00 0.00 0.77 0.00 0.00 66.41 66.74 1i54 h THR 9 Cb 0.11 0.59 -0.00 0.00 -1.74 0.00 0.00 68.15 67.11 1i54 h THR 9 CO -0.04 0.28 0.03 0.15 0.37 0.00 0.00 175.52 176.31 1i54 h PHE 10 N 0.83 0.08 -0.63 3.16 3.04 -0.36 0.12 116.94 123.18 1i54 h PHE 10 Ca 0.20 -0.00 0.01 0.00 3.98 0.00 0.00 57.97 62.16 1i54 h PHE 10 Cb 0.21 -0.03 -0.03 0.00 2.56 0.00 0.00 35.95 38.66 1i54 h PHE 10 CO 0.01 0.15 0.42 0.28 -2.02 0.00 0.00 178.31 177.15 1i54 h VAL 11 N -0.01 1.15 0.24 1.41 2.07 -0.94 0.27 116.25 120.43 1i54 h VAL 11 Ca 0.02 -0.28 -0.33 0.00 0.82 0.00 0.00 66.70 66.92 1i54 h VAL 11 Cb 0.10 0.24 0.03 0.00 -1.52 0.00 0.00 31.29 30.14 1i54 h VAL 11 CO -0.00 0.15 -1.48 -0.61 0.02 0.00 0.00 177.57 175.65 1i54 h GLN 12 N 0.83 0.50 0.00 1.57 4.15 -0.87 -3.37 115.11 117.93 1i54 h GLN 12 Ca 0.24 -0.86 0.00 0.00 0.77 0.00 0.00 58.65 58.80 1i54 h GLN 12 Cb -0.06 0.32 0.00 0.00 0.21 0.00 0.00 27.48 27.95 1i54 h GLN 12 CO -0.05 1.41 -0.88 1.63 -1.93 0.00 0.00 178.83 179.00 1i54 n LYS 13 N -3.69 2.30 -0.01 1.69 5.02 0.39 -4.83 118.16 119.03 1i54 n LYS 13 Ca -0.16 -0.04 -0.02 0.00 -2.02 0.00 0.00 58.31 56.07 1i54 n LYS 13 Cb 1.10 -1.04 -0.02 0.00 -0.02 0.00 0.00 35.03 35.04 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 0.10 2.69 0.00 0.00 0.00 -1.03 -1.07 119.26 119.96 1i54 h ALA 15 Ca -0.08 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 1i54 h ALA 15 Cb 1.16 0.05 -0.00 0.00 0.00 0.00 0.00 17.79 19.00 1i54 h ALA 15 CO -0.00 -0.92 -0.05 -0.56 0.00 0.00 0.00 179.25 177.72 1i54 h GLN 16 N 0.04 0.00 0.00 0.00 -0.00 -1.86 -3.16 115.11 110.13 1i54 h GLN 16 Ca 0.38 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 59.03 1i54 h GLN 16 Cb 1.46 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.94 1i54 h GLN 16 CO -0.02 0.05 0.00 0.00 -0.00 0.00 0.00 178.83 178.86 1i54 s HIS 18 N -0.60 0.32 0.11 0.00 3.76 -0.51 -0.21 115.29 118.16 1i54 s HIS 18 Ca 0.00 -0.68 0.09 0.00 -0.15 0.00 0.00 55.06 54.32 1i54 s HIS 18 Cb 0.00 -0.23 -0.04 0.00 1.11 0.00 0.00 32.58 33.42 1i54 s HIS 18 CO 0.00 -0.30 -0.23 0.95 -0.85 0.00 0.00 174.74 174.31 1i54 s THR 19 N -2.57 1.89 -0.01 1.30 -4.23 -1.26 -4.25 115.64 106.50 1i54 s THR 19 Ca -0.05 -1.63 0.04 0.00 -1.18 0.00 0.00 61.69 58.87 1i54 s THR 19 Cb -0.02 -1.71 -0.06 0.00 1.34 0.00 0.00 72.50 72.06 1i54 s THR 19 CO -0.05 -0.03 0.07 1.33 -0.54 0.00 0.00 174.62 175.41 1i54 n VAL 20 N 0.99 0.08 -1.53 2.29 0.24 -1.26 -1.02 118.33 118.11 1i54 n VAL 20 Ca -0.19 -0.12 -0.35 0.00 -2.04 0.00 0.00 64.34 61.64 1i54 n VAL 20 Cb 0.54 0.04 0.09 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 -2.24 2.25 -0.08 7.34 -1.05 -1.26 -3.48 118.70 120.18 1i54 s GLU 21 Ca -0.02 1.91 -0.30 0.00 -0.15 0.00 0.00 54.97 56.42 1i54 s GLU 21 Cb 0.02 -1.83 -0.05 0.00 -0.44 0.00 0.00 34.13 31.83 1i54 s GLU 21 CO 0.17 -1.79 1.68 1.21 0.95 0.00 0.00 175.26 177.48 1i54 s ASN 22 N -1.73 6.59 0.00 0.83 3.84 -1.26 -1.17 114.94 122.04 1i54 s ASN 22 Ca 0.78 2.16 0.00 0.00 0.21 0.00 0.00 52.86 56.02 1i54 s ASN 22 Cb -0.33 -2.53 0.00 0.00 -0.55 0.00 0.00 41.25 37.84 1i54 s ASN 22 CO 0.43 -1.00 0.00 0.61 -2.79 0.00 0.00 177.10 174.35 1i54 n GLY 23 N 4.26 0.75 3.73 1.21 0.00 -1.26 -5.05 105.19 108.83 1i54 n GLY 23 Ca 0.18 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.85 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 -1.73 2.48 0.53 -0.02 0.00 -0.32 -5.00 107.32 103.26 1i54 s GLY 24 Ca 0.00 0.92 -0.11 0.00 0.00 0.00 0.00 44.72 45.53 1i54 s GLY 24 CO 0.00 1.32 0.92 -1.59 0.00 0.00 0.00 173.10 173.75 1i54 s LYS 25 N -3.74 3.68 0.28 2.90 -2.85 -1.26 -4.77 119.74 113.98 1i54 s LYS 25 Ca 0.75 0.61 -0.26 0.00 -1.00 0.00 0.00 55.97 56.07 1i54 s LYS 25 Cb -0.30 -2.21 -0.09 0.00 -2.06 0.00 0.00 37.83 33.17 1i54 s LYS 25 CO 0.42 -0.35 0.91 -1.01 0.10 0.00 0.00 175.35 175.42 1i54 s HIS 26 N -2.85 3.77 0.00 1.78 3.76 -1.26 -4.29 115.29 116.20 1i54 s HIS 26 Ca 0.53 1.76 0.00 0.00 -0.15 0.00 0.00 55.06 57.20 1i54 s HIS 26 Cb -0.11 -2.89 0.00 0.00 1.11 0.00 0.00 32.58 30.69 1i54 s HIS 26 CO 0.44 0.31 0.00 1.63 -0.85 0.00 0.00 174.74 176.27 1i54 n LYS 27 N 0.87 1.28 -0.34 1.40 5.02 -1.26 -4.96 118.16 120.17 1i54 n LYS 27 Ca -0.00 0.00 -0.02 0.00 -2.02 0.00 0.00 58.31 56.27 1i54 n LYS 27 Cb 0.49 0.00 0.13 0.00 -0.02 0.00 0.00 35.03 35.64 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 -1.70 -0.18 2.07 -1.83 -3.43 116.25 112.43 1i54 h VAL 28 Ca 0.00 -0.48 -0.54 0.00 0.82 0.00 0.00 66.70 66.50 1i54 h VAL 28 Cb 0.00 -0.12 -0.07 0.00 -1.52 0.00 0.00 31.29 29.58 1i54 h VAL 28 CO 0.00 0.25 -0.48 -0.83 0.02 0.00 0.00 177.57 176.52 1i54 s GLY 29 N -3.19 2.12 0.59 2.17 0.00 0.71 -5.07 107.32 104.66 1i54 s GLY 29 Ca -0.13 -1.94 -0.17 0.00 0.00 0.00 0.00 44.72 42.49 1i54 s GLY 29 CO 0.81 -1.79 1.08 2.56 0.00 0.00 0.00 173.10 175.76 1i54 s PRO 30 N -3.94 3.24 0.38 2.90 0.04 -1.26 -4.66 135.00 131.70 1i54 s PRO 30 Ca 0.41 1.32 -0.27 0.00 0.04 0.00 0.00 61.00 62.51 1i54 s PRO 30 Cb -0.01 -2.01 -0.09 0.00 0.04 0.00 0.00 34.50 32.43 1i54 s PRO 30 CO 0.24 -0.89 1.32 1.21 0.04 0.00 0.00 177.00 178.93 1i54 s ASN 31 N -2.51 6.44 0.00 6.66 3.84 -1.26 -4.40 114.94 123.71 1i54 s ASN 31 Ca 0.66 2.71 0.23 0.00 0.21 0.00 0.00 52.86 56.66 1i54 s ASN 31 Cb -0.18 -2.64 0.50 0.00 -0.55 0.00 0.00 41.25 38.38 1i54 s ASN 31 CO 0.35 -0.77 1.44 0.18 -2.79 0.00 0.00 177.10 175.52 1i54 n LEU 32 N 0.35 3.37 -4.74 3.21 4.77 -0.19 -4.90 117.00 118.87 1i54 n LEU 32 Ca 0.02 -1.52 -0.42 0.00 -0.03 0.00 0.00 56.01 54.07 1i54 n LEU 32 Cb 0.43 -0.30 -0.02 0.00 -2.33 0.00 0.00 43.42 41.20 1i54 n LEU 32 CO 0.58 0.76 1.27 1.87 -1.33 0.00 0.00 177.39 180.54 1i54 n TRP 33 N 1.40 2.85 -1.04 -1.77 -0.00 -1.23 -2.11 117.44 115.55 1i54 n TRP 33 Ca 0.20 0.21 -0.01 0.00 -0.00 0.00 0.00 57.50 57.89 1i54 n TRP 33 Cb 0.58 -2.62 -0.01 0.00 -0.00 0.00 0.00 31.31 29.27 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 2.51 0.51 0.14 5.87 0.00 0.32 -4.97 105.19 109.57 1i54 n GLY 34 Ca 0.10 -0.72 -0.07 0.00 0.00 0.00 0.00 46.02 45.33 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 -0.01 -9.79 0.99 5.85 -1.60 -3.40 115.31 107.35 1i54 h LEU 35 Ca -0.03 0.05 -0.52 0.00 0.84 0.00 0.00 57.88 58.22 1i54 h LEU 35 Cb 0.12 0.07 0.05 0.00 0.37 0.00 0.00 40.66 41.27 1i54 h LEU 35 CO 0.04 0.03 0.65 -0.36 -0.34 0.00 0.00 178.44 178.46 1i54 s PHE 36 N -6.18 3.16 0.00 1.25 0.08 -1.26 -2.89 117.98 112.14 1i54 s PHE 36 Ca -0.13 1.32 0.00 0.00 0.12 0.00 0.00 56.93 58.23 1i54 s PHE 36 Cb 0.11 -3.64 0.00 0.00 -0.57 0.00 0.00 43.02 38.93 1i54 s PHE 36 CO 0.70 -1.87 0.00 0.41 -0.10 0.00 0.00 175.22 174.36 1i54 n GLY 37 N 1.57 1.23 3.67 4.36 0.00 0.20 -5.00 105.19 111.22 1i54 n GLY 37 Ca 0.03 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.07 2.48 0.82 1.61 3.52 -1.14 -4.85 118.95 121.32 1i54 s ARG 38 Ca 0.00 -0.88 -0.11 0.00 -0.13 0.00 0.00 55.73 54.61 1i54 s ARG 38 Cb 0.00 -2.50 0.09 0.00 -1.56 0.00 0.00 34.95 30.98 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 -2.34 1.85 0.35 5.12 1.02 -1.26 -0.98 119.74 123.49 1i54 s LYS 39 Ca 0.25 0.87 -0.28 0.00 0.02 0.00 0.00 55.97 56.83 1i54 s LYS 39 Cb -0.11 -1.87 -0.10 0.00 -0.52 0.00 0.00 37.83 35.22 1i54 s LYS 39 CO 0.18 -1.85 1.36 0.95 -0.92 0.00 0.00 175.35 175.07 1i54 s THR 40 N -2.99 2.50 -0.94 2.17 -4.23 -0.85 -3.81 115.64 107.50 1i54 s THR 40 Ca 0.62 0.50 -0.04 0.00 -1.18 0.00 0.00 61.69 61.59 1i54 s THR 40 Cb -0.17 -3.32 0.00 0.00 1.34 0.00 0.00 72.50 70.36 1i54 s THR 40 CO 0.56 0.12 0.80 0.61 -0.54 0.00 0.00 174.62 176.17 1i54 n GLY 41 N 0.68 -0.14 0.42 3.99 0.00 -1.25 -4.54 105.19 104.35 1i54 n GLY 41 Ca 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 46.02 46.05 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 -3.56 0.89 -2.05 1.61 1.13 -1.25 -4.81 117.38 109.34 1i54 n GLN 42 Ca -0.09 -1.27 -0.43 0.00 -1.94 0.00 0.00 57.00 53.27 1i54 n GLN 42 Cb 0.58 -1.20 -0.03 0.00 0.11 0.00 0.00 30.24 29.71 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 -0.85 3.45 0.29 -1.58 0.00 -1.26 -4.94 121.76 116.87 1i54 s ALA 43 Ca 0.13 0.74 -0.30 0.00 0.00 0.00 0.00 51.96 52.53 1i54 s ALA 43 Cb 0.09 -3.79 -0.11 0.00 0.00 0.00 0.00 23.12 19.31 1i54 s ALA 43 CO 0.12 -1.65 1.47 -2.00 0.00 0.00 0.00 175.76 173.70 1i54 s GLU 44 N 4.35 4.21 0.00 0.00 -6.30 -1.26 -3.03 118.70 116.67 1i54 s GLU 44 Ca 0.73 2.41 0.00 0.00 -2.50 0.00 0.00 54.97 55.61 1i54 s GLU 44 Cb -0.30 -3.06 0.00 0.00 0.00 0.00 0.00 34.13 30.77 1i54 s GLU 44 CO 0.29 -0.47 0.00 0.41 0.02 0.00 0.00 175.26 175.51 1i54 n GLY 45 N 1.74 1.30 3.72 -1.50 0.00 -1.26 -5.04 105.19 104.15 1i54 n GLY 45 Ca 0.05 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.72 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 -2.71 3.27 -0.61 1.61 5.04 -1.17 -5.06 117.35 117.71 1i54 s TYR 46 Ca 0.00 0.25 -0.20 0.00 -2.44 0.00 0.00 57.07 54.68 1i54 s TYR 46 Cb 0.00 -1.85 0.10 0.00 0.35 0.00 0.00 41.96 40.55 1i54 s TYR 46 CO 0.00 0.49 0.77 -1.12 -1.34 0.00 0.00 175.55 174.35 1i54 s SER 47 N -0.77 6.19 0.56 4.32 0.01 -1.26 -4.94 113.70 117.80 1i54 s SER 47 Ca 0.12 -1.34 -0.04 0.00 1.31 0.00 0.00 55.95 56.00 1i54 s SER 47 Cb -0.12 -2.33 0.01 0.00 0.21 0.00 0.00 66.02 63.79 1i54 s SER 47 CO 0.02 -1.19 0.84 -0.31 0.41 0.00 0.00 173.24 173.02 1i54 s TYR 48 N 3.01 3.23 0.67 2.43 2.02 -1.26 -5.08 117.35 122.37 1i54 s TYR 48 Ca 0.14 0.52 -0.11 0.00 -0.37 0.00 0.00 57.07 57.26 1i54 s TYR 48 Cb -0.22 -2.65 -0.01 0.00 -0.40 0.00 0.00 41.96 38.68 1i54 s TYR 48 CO 0.07 -0.73 1.05 0.95 -1.57 0.00 0.00 175.55 175.32 1i54 s THR 49 N -2.89 4.23 0.40 -0.71 -4.23 -1.26 -4.93 115.64 106.25 1i54 s THR 49 Ca 0.53 0.72 0.08 0.00 -1.18 0.00 0.00 61.69 61.84 1i54 s THR 49 Cb -0.10 -3.58 0.22 0.00 1.34 0.00 0.00 72.50 70.39 1i54 s THR 49 CO 0.43 -0.95 2.00 0.44 -0.54 0.00 0.00 174.62 176.01 1i54 h ASP 50 N -0.58 0.39 0.11 3.99 3.32 -1.98 -2.51 116.42 119.16 1i54 h ASP 50 Ca -0.44 -0.04 -0.01 0.00 0.02 0.00 0.00 57.03 56.57 1i54 h ASP 50 Cb 1.21 -0.10 0.00 0.00 0.22 0.00 0.00 39.33 40.66 1i54 h ASP 50 CO 0.59 0.37 -0.05 0.00 -1.72 0.00 0.00 179.24 178.43 1i54 h ALA 51 N 1.70 -0.14 -0.87 3.45 0.00 -1.87 0.23 119.26 121.75 1i54 h ALA 51 Ca 0.11 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 1i54 h ALA 51 Cb 0.10 0.06 -0.04 0.00 0.00 0.00 0.00 17.79 17.91 1i54 h ALA 51 CO -0.01 -0.56 0.50 -0.97 0.00 0.00 0.00 179.25 178.20 1i54 h ASN 52 N -0.18 1.06 0.09 0.00 -0.00 -1.84 -1.89 115.58 112.82 1i54 h ASN 52 Ca -0.01 -0.09 -0.16 0.00 -0.00 0.00 0.00 56.30 56.04 1i54 h ASN 52 Cb 0.14 -0.27 -0.01 0.00 -0.00 0.00 0.00 38.32 38.19 1i54 h ASN 52 CO 0.02 0.84 -0.58 0.11 -0.00 0.00 0.00 177.43 177.82 1i54 h LYS 53 N 1.20 0.50 0.00 6.67 1.57 -1.20 -3.26 116.57 122.05 1i54 h LYS 53 Ca 0.31 -0.33 0.00 0.00 -1.87 0.00 0.00 60.65 58.76 1i54 h LYS 53 Cb -0.01 0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.35 1i54 h LYS 53 CO -0.05 0.94 -0.05 0.43 -0.57 0.00 0.00 179.45 180.15 1i54 n SER 54 N -3.93 0.66 -0.28 0.86 7.64 0.77 -3.95 113.62 115.38 1i54 n SER 54 Ca -0.03 0.52 0.09 0.00 1.01 0.00 0.00 58.87 60.46 1i54 n SER 54 Cb 0.62 -0.66 0.24 0.00 -1.01 0.00 0.00 64.21 63.40 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 0.29 0.00 1.43 1.63 -1.39 -3.45 116.57 115.08 1i54 h LYS 55 Ca 0.00 -0.02 0.00 0.00 -0.85 0.00 0.00 60.65 59.78 1i54 h LYS 55 Cb 0.69 -0.07 0.00 0.00 -0.60 0.00 0.00 32.23 32.26 1i54 h LYS 55 CO 0.00 0.19 0.00 0.41 -3.45 0.00 0.00 179.45 176.60 1i54 n GLY 56 N -1.36 0.35 3.98 5.01 0.00 -1.25 -5.04 105.19 106.88 1i54 n GLY 56 Ca 0.18 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.99 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 -1.74 3.32 -0.18 -0.61 -5.25 -1.26 -4.87 121.20 110.60 1i54 s ILE 57 Ca 0.00 -0.73 -0.12 0.00 -0.99 0.00 0.00 60.65 58.80 1i54 s ILE 57 Cb 0.00 -3.20 -0.05 0.00 2.95 0.00 0.00 42.46 42.17 1i54 s ILE 57 CO 0.00 -0.12 0.23 -0.69 -1.79 0.00 0.00 174.94 172.57 1i54 s VAL 58 N -2.53 5.34 0.05 8.37 1.01 -1.26 -2.01 120.40 129.38 1i54 s VAL 58 Ca 0.52 0.39 -0.31 0.00 0.00 0.00 0.00 61.98 62.59 1i54 s VAL 58 Cb -0.10 -3.57 -0.06 0.00 0.00 0.00 0.00 36.38 32.66 1i54 s VAL 58 CO 0.36 0.40 1.26 0.26 0.00 0.00 0.00 175.10 177.38 1i54 s TRP 59 N 0.53 3.31 0.25 5.22 0.23 -0.15 -4.75 118.94 123.58 1i54 s TRP 59 Ca 0.13 1.16 -0.10 0.00 -2.03 0.00 0.00 56.10 55.26 1i54 s TRP 59 Cb -0.12 -3.50 0.04 0.00 0.03 0.00 0.00 33.47 29.91 1i54 s TRP 59 CO 0.02 -1.65 0.53 0.09 0.96 0.00 0.00 176.95 176.90 1i54 n ASN 60 N 4.22 -1.49 -0.16 2.95 5.03 -1.26 -0.63 115.26 123.91 1i54 n ASN 60 Ca 0.10 -2.02 -0.06 0.00 0.87 0.00 0.00 54.58 53.47 1i54 n ASN 60 Cb 0.45 2.48 0.00 0.00 -1.02 0.00 0.00 39.78 41.69 1i54 n ASN 60 CO 0.00 0.00 0.00 0.78 -1.83 0.00 0.00 177.26 176.21 1i54 h ASN 61 N 1.29 -1.07 0.05 6.41 4.21 -1.96 -0.05 115.58 124.47 1i54 h ASN 61 Ca -0.22 0.21 -0.00 0.00 1.21 0.00 0.00 56.30 57.50 1i54 h ASN 61 Cb 0.81 0.53 0.00 0.00 -1.12 0.00 0.00 38.32 38.53 1i54 h ASN 61 CO 0.28 -0.30 -0.02 -0.78 -1.29 0.00 0.00 177.43 175.31 1i54 h ASP 62 N -0.19 -0.06 -0.23 5.81 1.82 -1.97 -1.62 116.42 119.98 1i54 h ASP 62 Ca 0.21 -0.16 -0.12 0.00 -0.39 0.00 0.00 57.03 56.57 1i54 h ASP 62 Cb 0.54 0.01 -0.01 0.00 0.68 0.00 0.00 39.33 40.55 1i54 h ASP 62 CO -0.61 0.13 -0.26 0.71 -1.61 0.00 0.00 179.24 177.61 1i54 h THR 63 N -0.24 1.27 -0.40 2.25 1.35 -1.82 -2.60 112.91 112.72 1i54 h THR 63 Ca -0.01 -1.36 -0.12 0.00 -0.55 0.00 0.00 66.41 64.37 1i54 h THR 63 Cb 0.22 1.28 -0.01 0.00 -1.73 0.00 0.00 68.15 67.90 1i54 h THR 63 CO 0.01 0.45 -0.24 -0.07 -0.25 0.00 0.00 175.52 175.42 1i54 h LEU 64 N 0.62 0.84 -0.80 3.87 3.38 -1.00 -1.05 115.31 121.16 1i54 h LEU 64 Ca 0.08 -0.31 -0.00 0.00 0.09 0.00 0.00 57.88 57.74 1i54 h LEU 64 Cb 0.75 -0.23 -0.04 0.00 0.09 0.00 0.00 40.66 41.24 1i54 h LEU 64 CO 0.06 1.04 0.48 0.24 0.09 0.00 0.00 178.44 180.35 1i54 h MET 65 N 0.71 1.08 -0.14 1.13 2.86 -1.11 -0.33 114.93 119.13 1i54 h MET 65 Ca 0.09 -0.10 -0.11 0.00 -2.06 0.00 0.00 59.70 57.53 1i54 h MET 65 Cb 0.76 -0.23 0.00 0.00 0.06 0.00 0.00 31.60 32.20 1i54 h MET 65 CO 0.06 0.76 -0.35 1.49 1.06 0.00 0.00 176.91 179.93 1i54 h GLU 66 N 1.09 0.48 0.23 1.72 4.81 -1.33 -3.13 114.58 118.45 1i54 h GLU 66 Ca 0.29 -0.33 0.00 0.00 -0.13 0.00 0.00 59.36 59.18 1i54 h GLU 66 Cb -0.05 0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.37 1i54 h GLU 66 CO -0.05 0.95 -0.20 -0.92 -0.73 0.00 0.00 179.01 178.05 1i54 h TYR 67 N 0.08 -0.53 0.00 0.92 5.03 -1.02 -2.75 116.97 118.71 1i54 h TYR 67 Ca -0.01 0.00 0.00 0.00 2.58 0.00 0.00 58.73 61.31 1i54 h TYR 67 Cb 0.96 0.20 0.00 0.00 1.55 0.00 0.00 36.73 39.44 1i54 h TYR 67 CO 0.10 -0.30 0.00 -0.07 -1.32 0.00 0.00 178.16 176.57 1i54 h LEU 68 N -0.45 0.00 -0.38 2.82 3.38 -1.15 -0.89 115.31 118.63 1i54 h LEU 68 Ca -0.01 0.00 -0.19 0.00 0.09 0.00 0.00 57.88 57.78 1i54 h LEU 68 Cb 0.41 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.15 1i54 h LEU 68 CO -0.03 0.00 -0.76 -0.08 0.09 0.00 0.00 178.44 177.66 1i54 h GLU 69 N 0.00 0.36 -0.89 1.13 4.81 -1.42 0.28 114.58 118.84 1i54 h GLU 69 Ca 0.00 -0.31 -0.05 0.00 -0.13 0.00 0.00 59.36 58.87 1i54 h GLU 69 Cb 0.18 0.07 -0.18 0.00 0.63 0.00 0.00 28.75 29.45 1i54 h GLU 69 CO 0.00 0.96 -0.41 1.21 -0.73 0.00 0.00 179.01 180.04 1i54 s ASN 70 N -6.97 -1.36 0.17 1.04 3.84 -0.65 -4.31 114.94 106.70 1i54 s ASN 70 Ca -0.05 -0.88 -0.18 0.00 0.21 0.00 0.00 52.86 51.96 1i54 s ASN 70 Cb 0.10 1.75 0.12 0.00 -0.55 0.00 0.00 41.25 42.67 1i54 s ASN 70 CO 0.84 -0.13 1.64 -0.65 -2.79 0.00 0.00 177.10 176.01 1i54 h PRO 71 N 6.39 -0.08 -0.01 0.43 0.11 -1.40 -2.58 132.00 134.87 1i54 h PRO 71 Ca 0.04 0.01 -0.07 0.00 0.11 0.00 0.00 66.00 66.09 1i54 h PRO 71 Cb 1.17 0.02 -0.01 0.00 0.11 0.00 0.00 31.00 32.29 1i54 h PRO 71 CO 0.06 -0.05 -0.32 1.57 -0.21 0.00 0.00 178.00 179.05 1i54 h LYS 72 N -0.08 0.03 -0.36 1.05 2.10 -1.83 -0.41 116.57 117.08 1i54 h LYS 72 Ca 0.21 -0.01 -0.13 0.00 -2.00 0.00 0.00 60.65 58.72 1i54 h LYS 72 Cb 0.40 -0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.72 1i54 h LYS 72 CO -0.48 0.34 -0.27 -0.22 -2.00 0.00 0.00 179.45 176.82 1i54 h LYS 73 N 0.02 0.81 -0.17 0.07 3.64 -1.85 -2.30 116.57 116.79 1i54 h LYS 73 Ca 0.00 -0.40 -0.22 0.00 -1.27 0.00 0.00 60.65 58.77 1i54 h LYS 73 Cb 0.58 -0.00 0.01 0.00 -0.41 0.00 0.00 32.23 32.40 1i54 h LYS 73 CO 0.04 1.03 -0.74 -0.92 -2.27 0.00 0.00 179.45 176.59 1i54 h TYR 74 N 0.60 1.06 -2.74 1.91 3.20 -1.21 -3.37 116.97 116.42 1i54 h TYR 74 Ca 0.07 -0.45 -0.61 0.00 3.14 0.00 0.00 58.73 60.88 1i54 h TYR 74 Cb 0.84 -0.17 -0.41 0.00 1.54 0.00 0.00 36.73 38.53 1i54 h TYR 74 CO 0.06 1.29 -0.72 -0.89 -1.64 0.00 0.00 178.16 176.26 1i54 n ILE 75 N -3.94 0.76 -1.70 1.81 5.41 -0.18 -5.08 119.36 116.43 1i54 n ILE 75 Ca -0.07 -4.44 -0.44 0.00 1.00 0.00 0.00 62.75 58.81 1i54 n ILE 75 Cb 0.73 -2.01 -0.03 0.00 -0.71 0.00 0.00 39.64 37.62 1i54 n ILE 75 CO 0.00 0.00 0.00 -2.65 0.00 0.00 0.00 176.55 173.90 1i54 n PRO 76 N 2.09 2.43 -0.10 0.38 -0.02 -0.87 -1.61 135.00 137.29 1i54 n PRO 76 Ca 0.24 0.87 0.00 0.00 -2.02 0.00 0.00 63.50 62.59 1i54 n PRO 76 Cb 0.40 -2.63 0.00 0.00 -0.02 0.00 0.00 33.50 31.25 1i54 n PRO 76 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1i54 n GLY 77 N 2.87 0.62 3.75 -1.23 0.00 -1.26 -4.80 105.19 105.14 1i54 n GLY 77 Ca 0.13 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.78 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 -2.31 2.42 -2.31 2.61 -1.32 -0.63 -4.80 115.64 109.30 1i54 s THR 78 Ca 0.00 0.29 0.21 0.00 -1.21 0.00 0.00 61.69 60.97 1i54 s THR 78 Cb 0.00 -3.13 0.44 0.00 -1.51 0.00 0.00 72.50 68.30 1i54 s THR 78 CO 0.00 -0.03 1.46 2.29 -2.21 0.00 0.00 174.62 176.12 1i54 n LYS 79 N -1.27 2.11 -2.66 7.08 2.85 -1.26 -4.76 118.16 120.25 1i54 n LYS 79 Ca 0.12 -1.69 -0.42 0.00 -1.05 0.00 0.00 58.31 55.27 1i54 n LYS 79 Cb 0.48 -1.44 -0.03 0.00 -0.65 0.00 0.00 35.03 33.39 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 -1.59 3.33 -0.74 -1.58 1.75 -1.26 -4.95 119.30 114.26 1i54 s MET 80 Ca 0.35 -0.13 -0.17 0.00 -1.25 0.00 0.00 55.69 54.49 1i54 s MET 80 Cb 0.19 -4.10 0.16 0.00 2.84 0.00 0.00 34.83 33.92 1i54 s MET 80 CO 0.28 -1.80 0.78 0.42 -0.65 0.00 0.00 175.02 174.05 1i54 s ILE 81 N 4.87 5.16 -0.23 10.11 -1.09 -1.26 -4.75 121.20 134.02 1i54 s ILE 81 Ca 0.35 -1.74 -0.13 0.00 -2.23 0.00 0.00 60.65 56.91 1i54 s ILE 81 Cb -0.10 -4.52 0.07 0.00 -1.58 0.00 0.00 42.46 36.34 1i54 s ILE 81 CO 0.19 -1.12 0.55 0.12 -1.23 0.00 0.00 174.94 173.45 1i54 s PHE 82 N 1.57 -0.85 0.35 3.97 2.19 -1.26 -5.07 117.98 118.88 1i54 s PHE 82 Ca 0.17 1.73 0.04 0.00 0.33 0.00 0.00 56.93 59.19 1i54 s PHE 82 Cb -0.16 0.46 0.64 0.00 -1.31 0.00 0.00 43.02 42.65 1i54 s PHE 82 CO -0.03 -0.44 1.93 0.00 1.83 0.00 0.00 175.22 178.50 1i54 h ALA 83 N 7.10 1.45 0.00 11.12 0.00 -1.96 -3.39 119.26 133.57 1i54 h ALA 83 Ca -0.33 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 54.44 1i54 h ALA 83 Cb 1.20 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.82 1i54 h ALA 83 CO 0.22 0.41 0.00 0.41 0.00 0.00 0.00 179.25 180.29 1i54 n GLY 84 N -1.08 2.47 3.49 0.00 0.00 -1.26 -4.31 105.19 104.49 1i54 n GLY 84 Ca 0.03 -2.00 -0.43 0.00 0.00 0.00 0.00 46.02 43.61 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 -2.57 4.75 0.24 -0.61 1.01 0.98 -4.94 121.20 120.05 1i54 s ILE 85 Ca 0.00 -0.13 0.06 0.00 0.00 0.00 0.00 60.65 60.58 1i54 s ILE 85 Cb 0.00 -4.32 -0.05 0.00 0.01 0.00 0.00 42.46 38.09 1i54 s ILE 85 CO 0.00 -0.81 1.55 0.11 0.00 0.00 0.00 174.94 175.79 1i54 h LYS 86 N 9.03 0.15 -6.25 2.79 1.79 -1.84 -3.38 116.57 118.87 1i54 h LYS 86 Ca -0.26 -0.12 -0.56 0.00 -2.18 0.00 0.00 60.65 57.53 1i54 h LYS 86 Cb 1.09 0.02 -0.03 0.00 -1.58 0.00 0.00 32.23 31.73 1i54 h LYS 86 CO 0.97 0.75 0.67 0.15 -1.08 0.00 0.00 179.45 180.91 1i54 s LYS 87 N -3.63 4.36 0.14 3.15 -0.14 -1.26 -4.96 119.74 117.41 1i54 s LYS 87 Ca -0.03 1.52 -0.19 0.00 -1.36 0.00 0.00 55.97 55.91 1i54 s LYS 87 Cb 0.12 -3.57 0.03 0.00 -1.68 0.00 0.00 37.83 32.72 1i54 s LYS 87 CO 0.79 -0.43 1.69 -0.22 -0.76 0.00 0.00 175.35 176.42 1i54 h LYS 88 N 7.35 -0.01 -0.78 1.68 3.64 -1.99 -0.98 116.57 125.48 1i54 h LYS 88 Ca -0.31 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.08 1i54 h LYS 88 Cb 1.14 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 32.92 1i54 h LYS 88 CO 0.89 -0.00 0.50 0.78 -2.27 0.00 0.00 179.45 179.34 1i54 h GLY 89 N -0.01 1.12 1.35 5.01 0.00 -1.98 -0.17 103.07 108.39 1i54 h GLY 89 Ca 0.14 -0.44 -0.08 0.00 0.00 0.00 0.00 47.33 46.95 1i54 h GLY 89 CO -0.30 0.43 -0.01 -2.09 0.00 0.00 0.00 176.54 174.57 1i54 h GLU 90 N 1.07 0.79 -0.32 4.80 4.81 -1.89 -1.99 114.58 121.86 1i54 h GLU 90 Ca 0.28 -0.22 -0.07 0.00 -0.13 0.00 0.00 59.36 59.23 1i54 h GLU 90 Cb -0.08 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.20 1i54 h GLU 90 CO -0.06 0.81 -0.06 0.00 -0.73 0.00 0.00 179.01 178.97 1i54 h ARG 91 N 0.74 0.61 -0.45 1.92 3.08 -0.55 -1.66 114.38 118.07 1i54 h ARG 91 Ca 0.14 -0.23 0.04 0.00 0.07 0.00 0.00 59.98 60.01 1i54 h ARG 91 Cb 0.47 -0.04 -0.04 0.00 0.08 0.00 0.00 29.97 30.44 1i54 h ARG 91 CO 0.02 0.78 0.20 1.96 -1.07 0.00 0.00 179.97 181.87 1i54 h GLN 92 N 0.39 0.40 -0.53 0.04 4.20 -0.80 -0.12 115.11 118.68 1i54 h GLN 92 Ca 0.08 -0.02 -0.03 0.00 0.06 0.00 0.00 58.65 58.74 1i54 h GLN 92 Cb 0.55 -0.09 -0.02 0.00 0.30 0.00 0.00 27.48 28.22 1i54 h GLN 92 CO 0.03 0.26 0.20 -0.44 -0.67 0.00 0.00 178.83 178.22 1i54 h ASP 93 N 0.41 0.74 -0.48 1.46 3.32 -1.29 -1.06 116.42 119.53 1i54 h ASP 93 Ca 0.20 -0.18 -0.02 0.00 0.02 0.00 0.00 57.03 57.05 1i54 h ASP 93 Cb 0.13 -0.19 -0.02 0.00 0.22 0.00 0.00 39.33 39.47 1i54 h ASP 93 CO -0.16 0.72 0.21 0.25 -1.72 0.00 0.00 179.24 178.54 1i54 h LEU 94 N 0.72 0.64 -1.15 1.55 5.85 -0.91 -1.39 115.31 120.62 1i54 h LEU 94 Ca 0.18 -0.15 -0.04 0.00 0.84 0.00 0.00 57.88 58.71 1i54 h LEU 94 Cb 0.22 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 41.06 1i54 h LEU 94 CO -0.01 0.62 0.15 0.58 -0.34 0.00 0.00 178.44 179.43 1i54 h VAL 95 N 0.63 1.20 -0.76 1.05 2.07 -0.85 -0.68 116.25 118.91 1i54 h VAL 95 Ca 0.16 -0.71 -0.06 0.00 0.82 0.00 0.00 66.70 66.92 1i54 h VAL 95 Cb 0.16 0.67 -0.03 0.00 -1.52 0.00 0.00 31.29 30.56 1i54 h VAL 95 CO -0.02 0.27 0.26 0.00 0.02 0.00 0.00 177.57 178.10 1i54 h ALA 96 N 1.44 1.01 -0.20 1.67 0.00 -0.70 -1.28 119.26 121.20 1i54 h ALA 96 Ca 0.17 -0.22 -0.03 0.00 0.00 0.00 0.00 54.91 54.82 1i54 h ALA 96 Cb 0.23 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 1i54 h ALA 96 CO -0.01 0.67 -0.01 -0.92 0.00 0.00 0.00 179.25 178.98 1i54 h TYR 97 N 1.13 0.40 -0.81 0.00 3.20 -0.62 -2.47 116.97 117.80 1i54 h TYR 97 Ca 0.25 -0.07 0.09 0.00 3.14 0.00 0.00 58.73 62.14 1i54 h TYR 97 Cb 0.28 -0.10 -0.07 0.00 1.54 0.00 0.00 36.73 38.37 1i54 h TYR 97 CO 0.02 0.57 0.46 -0.07 -1.64 0.00 0.00 178.16 177.50 1i54 h LEU 98 N 0.12 0.66 -1.13 2.82 3.38 -0.92 0.18 115.31 120.41 1i54 h LEU 98 Ca 0.06 0.05 -0.02 0.00 0.09 0.00 0.00 57.88 58.05 1i54 h LEU 98 Cb 0.41 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 41.05 1i54 h LEU 98 CO 0.01 0.38 0.31 0.50 0.09 0.00 0.00 178.44 179.74 1i54 h LYS 99 N 0.78 0.92 0.05 1.13 3.64 -1.10 -0.68 116.57 121.30 1i54 h LYS 99 Ca 0.39 -0.12 -0.25 0.00 -1.27 0.00 0.00 60.65 59.40 1i54 h LYS 99 Cb 0.34 -0.17 0.01 0.00 -0.41 0.00 0.00 32.23 31.99 1i54 h LYS 99 CO -0.24 0.71 -1.06 1.03 -2.27 0.00 0.00 179.45 177.62 1i54 h SER 100 N 0.91 0.58 0.51 4.20 0.87 -0.83 -3.36 113.55 116.44 1i54 h SER 100 Ca 0.23 -0.51 0.00 0.00 -1.23 0.00 0.00 61.79 60.28 1i54 h SER 100 Cb 0.10 -0.18 0.00 0.00 -0.44 0.00 0.00 62.40 61.88 1i54 h SER 100 CO -0.03 1.33 -0.65 0.00 -0.53 0.00 0.00 176.83 176.95 1i54 n ALA 101 N -2.57 3.52 -0.32 6.23 0.00 0.52 -4.13 120.51 123.77 1i54 n ALA 101 Ca -0.08 -0.36 0.10 0.00 0.00 0.00 0.00 53.44 53.09 1i54 n ALA 101 Cb 0.90 -1.08 0.28 0.00 0.00 0.00 0.00 19.45 19.55 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 -1.67 1.00 -1.95 0.00 -2.24 -0.28 -4.46 114.28 104.68 1i54 n THR 102 Ca 0.04 -1.00 0.00 0.00 -2.27 0.00 0.00 64.05 60.83 1i54 n THR 102 Cb 0.37 0.50 0.00 0.00 -2.10 0.00 0.00 70.33 69.10 1i54 n THR 102 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96