#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kha s TYR 3 N 0.00 2.79 0.68 0.00 1.51 0.04 -5.00 117.35 117.36 3kha s TYR 3 Ca 0.00 1.51 -0.11 0.00 -1.01 0.00 0.00 57.07 57.46 3kha s TYR 3 Cb 0.00 -3.03 -0.00 0.00 -0.11 0.00 0.00 41.96 38.82 3kha s TYR 3 CO 0.00 -1.52 1.06 -0.06 -1.11 0.00 0.00 175.55 173.91 3kha s PHE 4 N -2.73 3.29 -0.17 2.71 0.08 -0.47 -4.85 117.98 115.84 3kha s PHE 4 Ca 0.62 1.31 -0.01 0.00 0.12 0.00 0.00 56.93 58.97 3kha s PHE 4 Cb -0.17 -2.87 -0.00 0.00 -0.57 0.00 0.00 43.02 39.41 3kha s PHE 4 CO 0.49 -1.09 -0.12 -1.17 -0.10 0.00 0.00 175.22 173.24 3kha s LEU 5 N -5.42 2.64 0.00 -0.37 0.20 -1.26 0.11 118.68 114.58 3kha s LEU 5 Ca 0.57 -0.42 0.05 0.00 0.69 0.00 0.00 54.13 55.02 3kha s LEU 5 Cb -0.13 -1.62 -0.01 0.00 -0.43 0.00 0.00 46.19 44.00 3kha s LEU 5 CO 0.54 0.06 -0.16 -0.62 -0.29 0.00 0.00 176.35 175.89 3kha s ASP 6 N 0.95 1.87 0.06 3.68 -1.08 -0.06 -4.93 116.67 117.15 3kha s ASP 6 Ca -0.02 -0.33 0.03 0.00 -0.52 0.00 0.00 52.55 51.70 3kha s ASP 6 Cb -0.15 -0.19 -0.04 0.00 -1.46 0.00 0.00 42.92 41.08 3kha s ASP 6 CO -0.01 0.17 0.05 -0.36 0.52 0.00 0.00 175.17 175.53 3kha s PHE 7 N -0.48 3.14 0.31 -5.34 0.40 -1.26 0.47 117.98 115.22 3kha s PHE 7 Ca 0.05 0.07 -0.29 0.00 -0.60 0.00 0.00 56.93 56.17 3kha s PHE 7 Cb -0.07 -1.63 -0.10 0.00 0.51 0.00 0.00 43.02 41.74 3kha s PHE 7 CO -0.00 0.51 1.26 0.34 0.70 0.00 0.00 175.22 178.03 3kha s ASP 8 N -2.14 6.89 0.24 1.36 2.15 0.15 -4.84 116.67 120.48 3kha s ASP 8 Ca 0.26 2.58 -0.07 0.00 0.43 0.00 0.00 52.55 55.74 3kha s ASP 8 Cb -0.12 -2.64 0.43 0.00 -0.30 0.00 0.00 42.92 40.29 3kha s ASP 8 CO 0.18 -0.45 1.64 -0.33 -0.17 0.00 0.00 175.17 176.04 3kha h GLU 9 N 3.66 0.11 0.00 4.34 5.08 -1.95 0.30 114.58 126.11 3kha h GLU 9 Ca -0.48 -0.01 -0.07 0.00 -1.00 0.00 0.00 59.36 57.80 3kha h GLU 9 Cb 1.22 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.44 3kha h GLU 9 CO 0.67 0.07 -0.33 0.00 -1.00 0.00 0.00 179.01 178.42 3kha h ARG 10 N 0.11 0.00 -0.09 2.33 3.08 -1.92 -1.11 114.38 116.78 3kha h ARG 10 Ca 0.40 0.00 -0.22 0.00 0.07 0.00 0.00 59.98 60.24 3kha h ARG 10 Cb 0.71 0.00 0.01 0.00 0.08 0.00 0.00 29.97 30.76 3kha h ARG 10 CO -0.64 0.33 -0.83 0.00 -1.07 0.00 0.00 179.97 177.76 3kha h ALA 11 N 1.67 0.37 -0.22 0.04 0.00 -0.76 -1.04 119.26 119.32 3kha h ALA 11 Ca -0.00 -0.63 0.02 0.00 0.00 0.00 0.00 54.91 54.30 3kha h ALA 11 Cb 0.72 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.47 3kha h ALA 11 CO 0.04 0.73 0.07 1.25 0.00 0.00 0.00 179.25 181.34 3kha h LEU 12 N 0.40 0.07 -0.54 0.00 5.85 -0.42 0.48 115.31 121.16 3kha h LEU 12 Ca -0.06 0.02 0.10 0.00 0.84 0.00 0.00 57.88 58.78 3kha h LEU 12 Cb 1.45 0.02 -0.08 0.00 0.37 0.00 0.00 40.66 42.42 3kha h LEU 12 CO 0.16 0.07 0.09 0.11 -0.34 0.00 0.00 178.44 178.53 3kha h LYS 13 N 0.17 0.21 -0.22 1.25 1.57 -1.12 -0.33 116.57 118.10 3kha h LYS 13 Ca 0.10 -0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 58.86 3kha h LYS 13 Cb 0.07 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.32 3kha h LYS 13 CO -0.11 0.14 0.11 0.93 -0.57 0.00 0.00 179.45 179.95 3kha h GLU 14 N 0.22 0.31 -0.37 3.15 5.08 -0.60 -2.61 114.58 119.76 3kha h GLU 14 Ca 0.27 -0.04 0.08 0.00 -1.00 0.00 0.00 59.36 58.67 3kha h GLU 14 Cb 0.39 -0.06 -0.07 0.00 0.50 0.00 0.00 28.75 29.51 3kha h GLU 14 CO -0.37 0.32 -0.10 2.35 -1.00 0.00 0.00 179.01 180.20 3kha h TRP 15 N 0.23 -0.23 -0.21 4.33 2.91 0.96 -1.69 115.95 122.26 3kha h TRP 15 Ca 0.08 0.03 -0.04 0.00 1.13 0.00 0.00 58.89 60.09 3kha h TRP 15 Cb 0.11 0.16 -0.01 0.00 -0.51 0.00 0.00 29.16 28.90 3kha h TRP 15 CO -0.03 -0.17 -0.05 0.00 -1.03 0.00 0.00 178.44 177.17 3kha h ARG 16 N -0.02 0.31 0.00 2.65 2.47 -1.01 -2.42 114.38 116.36 3kha h ARG 16 Ca 0.18 -0.06 0.00 0.00 -1.26 0.00 0.00 59.98 58.84 3kha h ARG 16 Cb 0.29 -0.05 0.00 0.00 -1.65 0.00 0.00 29.97 28.56 3kha h ARG 16 CO -0.39 0.38 0.00 1.17 0.56 0.00 0.00 179.97 181.69 3kha n LYS 17 N -4.32 0.01 -1.39 0.04 3.00 -0.65 -4.86 118.16 109.99 3kha n LYS 17 Ca 0.00 0.19 -0.30 0.00 -0.00 0.00 0.00 58.31 58.20 3kha n LYS 17 Cb 0.22 -1.50 0.11 0.00 0.00 0.00 0.00 35.03 33.86 3kha n LYS 17 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.40 176.23 3kha s LEU 18 N -2.98 2.49 0.76 3.14 2.96 -0.91 -5.04 118.68 119.10 3kha s LEU 18 Ca 0.09 1.41 -0.11 0.00 -0.22 0.00 0.00 54.13 55.30 3kha s LEU 18 Cb 0.12 -3.96 0.05 0.00 0.50 0.00 0.00 46.19 42.90 3kha s LEU 18 CO 0.32 -2.24 1.09 -0.83 -1.32 0.00 0.00 176.35 173.37 3kha s GLY 19 N -3.68 1.64 0.04 7.98 0.00 -1.26 -4.86 107.32 107.18 3kha s GLY 19 Ca 0.62 -0.14 -0.30 0.00 0.00 0.00 0.00 44.72 44.90 3kha s GLY 19 CO 0.55 0.25 1.44 1.76 0.00 0.00 0.00 173.10 177.10 3kha h SER 20 N -0.94 -0.66 -0.02 1.64 0.02 -1.98 -0.20 113.55 111.41 3kha h SER 20 Ca -0.46 -0.02 0.02 0.00 -0.84 0.00 0.00 61.79 60.49 3kha h SER 20 Cb 1.25 0.17 -0.06 0.00 0.14 0.00 0.00 62.40 63.90 3kha h SER 20 CO 0.59 -0.38 -0.54 0.71 -1.14 0.00 0.00 176.83 176.07 3kha h THR 21 N -0.92 0.00 -0.00 -2.27 1.35 -2.00 -2.47 112.91 106.60 3kha h THR 21 Ca -0.08 0.00 0.03 0.00 -0.55 0.00 0.00 66.41 65.81 3kha h THR 21 Cb 0.65 0.00 -0.05 0.00 -1.73 0.00 0.00 68.15 67.01 3kha h THR 21 CO 0.13 0.00 -0.40 0.58 -0.25 0.00 0.00 175.52 175.58 3kha h VAL 22 N -0.66 0.18 -0.94 6.82 2.07 -1.96 -2.16 116.25 119.60 3kha h VAL 22 Ca 0.02 0.00 0.24 0.00 0.82 0.00 0.00 66.70 67.78 3kha h VAL 22 Cb 0.72 0.18 -0.06 0.00 -1.52 0.00 0.00 31.29 30.60 3kha h VAL 22 CO -0.37 0.00 0.64 -0.09 0.02 0.00 0.00 177.57 177.77 3kha h ARG 23 N -0.56 0.24 0.14 1.57 9.65 -0.83 -0.74 114.38 123.85 3kha h ARG 23 Ca 0.05 -0.01 -0.30 0.00 -1.10 0.00 0.00 59.98 58.61 3kha h ARG 23 Cb 0.64 -0.05 0.00 0.00 -1.39 0.00 0.00 29.97 29.16 3kha h ARG 23 CO -0.31 0.16 -1.47 0.93 2.80 0.00 0.00 179.97 182.08 3kha h GLU 24 N 0.25 0.29 -0.05 0.20 4.39 -0.97 -0.48 114.58 118.21 3kha h GLU 24 Ca 0.49 -0.49 -0.01 0.00 0.34 0.00 0.00 59.36 59.69 3kha h GLU 24 Cb 1.47 0.18 -0.00 0.00 -0.10 0.00 0.00 28.75 30.30 3kha h GLU 24 CO -0.14 1.18 0.01 1.96 -1.16 0.00 0.00 179.01 180.86 3kha h GLN 25 N 0.08 0.08 -0.64 2.33 4.20 -0.57 -1.57 115.11 119.02 3kha h GLN 25 Ca -0.22 -0.02 -0.03 0.00 0.06 0.00 0.00 58.65 58.43 3kha h GLN 25 Cb 2.02 -0.01 -0.03 0.00 0.30 0.00 0.00 27.48 29.76 3kha h GLN 25 CO 0.18 0.32 0.27 -0.07 -0.67 0.00 0.00 178.83 178.86 3kha h LEU 26 N -0.17 0.84 -1.39 1.46 3.38 -1.27 -2.15 115.31 116.02 3kha h LEU 26 Ca 0.01 -0.11 -0.06 0.00 0.09 0.00 0.00 57.88 57.82 3kha h LEU 26 Cb 0.28 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 40.80 3kha h LEU 26 CO 0.00 0.74 -0.21 0.50 0.09 0.00 0.00 178.44 179.56 3kha h LYS 27 N 0.91 0.14 -0.26 1.13 3.64 -0.88 0.62 116.57 121.88 3kha h LYS 27 Ca 0.22 -0.04 -0.12 0.00 -1.27 0.00 0.00 60.65 59.44 3kha h LYS 27 Cb 0.16 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 31.95 3kha h LYS 27 CO -0.02 0.35 -0.35 -0.22 -2.27 0.00 0.00 179.45 176.94 3kha h LYS 28 N 0.13 0.55 0.10 1.90 3.64 -0.61 -2.30 116.57 119.99 3kha h LYS 28 Ca 0.02 -0.26 -0.28 0.00 -1.27 0.00 0.00 60.65 58.86 3kha h LYS 28 Cb 0.45 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.26 3kha h LYS 28 CO 0.03 0.83 -1.37 0.87 -2.27 0.00 0.00 179.45 177.53 3kha h LYS 29 N 0.47 0.22 -0.29 1.90 1.57 -1.24 -2.97 116.57 116.23 3kha h LYS 29 Ca 0.05 -0.37 0.01 0.00 -1.87 0.00 0.00 60.65 58.46 3kha h LYS 29 Cb 0.82 0.14 -0.02 0.00 0.08 0.00 0.00 32.23 33.26 3kha h LYS 29 CO 0.07 1.11 0.19 1.25 -0.57 0.00 0.00 179.45 181.50 3kha h LEU 30 N 0.06 0.32 -0.50 2.94 6.46 -0.81 0.12 115.31 123.89 3kha h LEU 30 Ca -0.18 -0.01 -0.02 0.00 -0.12 0.00 0.00 57.88 57.55 3kha h LEU 30 Cb 1.97 -0.08 -0.02 0.00 -0.73 0.00 0.00 40.66 41.80 3kha h LEU 30 CO 0.17 0.23 0.23 0.58 -0.62 0.00 0.00 178.44 179.03 3kha h VAL 31 N 0.38 1.20 -0.56 1.05 2.07 -1.47 -1.09 116.25 117.84 3kha h VAL 31 Ca 0.11 -0.60 0.00 0.00 0.82 0.00 0.00 66.70 67.04 3kha h VAL 31 Cb -0.03 0.66 -0.03 0.00 -1.52 0.00 0.00 31.29 30.37 3kha h VAL 31 CO -0.03 0.23 0.36 -0.33 0.02 0.00 0.00 177.57 177.82 3kha h GLU 32 N 0.67 0.74 -0.96 1.57 5.08 -1.32 -2.39 114.58 117.97 3kha h GLU 32 Ca 0.17 -0.05 0.10 0.00 -1.00 0.00 0.00 59.36 58.58 3kha h GLU 32 Cb 0.15 -0.16 -0.08 0.00 0.50 0.00 0.00 28.75 29.16 3kha h GLU 32 CO -0.02 0.50 0.60 0.28 -1.00 0.00 0.00 179.01 179.37 3kha h VAL 33 N 0.75 0.98 0.00 3.13 2.07 -0.02 -2.17 116.25 121.00 3kha h VAL 33 Ca 0.20 -0.35 -0.02 0.00 0.82 0.00 0.00 66.70 67.35 3kha h VAL 33 Cb -0.07 -0.12 -0.00 0.00 -1.52 0.00 0.00 31.29 29.57 3kha h VAL 33 CO -0.04 0.18 -0.10 -0.07 0.02 0.00 0.00 177.57 177.56 3kha h LEU 34 N 1.01 0.00 -1.71 2.57 3.38 -0.69 0.12 115.31 119.99 3kha h LEU 34 Ca 0.45 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.41 3kha h LEU 34 Cb 0.35 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.09 3kha h LEU 34 CO -0.23 0.10 0.02 -0.33 0.09 0.00 0.00 178.44 178.09 3kha h GLU 35 N 0.00 0.20 -0.28 1.13 4.39 -1.32 0.15 114.58 118.84 3kha h GLU 35 Ca -0.00 -0.02 0.06 0.00 0.34 0.00 0.00 59.36 59.73 3kha h GLU 35 Cb 0.20 -0.04 -0.17 0.00 -0.10 0.00 0.00 28.75 28.65 3kha h GLU 35 CO 0.01 0.20 -0.15 0.45 -1.16 0.00 0.00 179.01 178.36 3kha s SER 36 N -6.92 -0.43 0.00 1.42 0.15 0.21 -4.71 113.70 103.42 3kha s SER 36 Ca -0.06 -0.35 0.28 0.00 0.70 0.00 0.00 55.95 56.53 3kha s SER 36 Cb 0.17 0.55 1.08 0.00 -1.71 0.00 0.00 66.02 66.11 3kha s SER 36 CO 0.70 -0.03 1.76 -0.81 1.20 0.00 0.00 173.24 176.06 3kha n PRO 37 N 3.24 1.14 -3.12 5.44 -0.04 -0.01 -4.54 135.00 137.11 3kha n PRO 37 Ca 0.09 -0.57 -0.45 0.00 -0.04 0.00 0.00 63.50 62.52 3kha n PRO 37 Cb 0.63 -1.49 -0.02 0.00 -0.04 0.00 0.00 33.50 32.58 3kha n PRO 37 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 3kha s ARG 38 N -2.25 3.65 -0.46 0.54 0.52 -1.26 -4.95 118.95 114.74 3kha s ARG 38 Ca 0.33 -2.17 -0.08 0.00 -0.52 0.00 0.00 55.73 53.28 3kha s ARG 38 Cb 0.20 -4.70 0.11 0.00 0.52 0.00 0.00 34.95 31.09 3kha s ARG 38 CO 0.42 -1.54 0.32 0.42 0.02 0.00 0.00 175.30 174.94 3kha s ILE 39 N 1.36 4.11 0.34 1.52 1.01 -1.26 -4.96 121.20 123.32 3kha s ILE 39 Ca 0.27 -1.77 0.10 0.00 0.00 0.00 0.00 60.65 59.25 3kha s ILE 39 Cb -0.07 -3.69 0.33 0.00 0.01 0.00 0.00 42.46 39.04 3kha s ILE 39 CO -0.09 -0.73 1.82 -0.08 0.00 0.00 0.00 174.94 175.86 3kha h GLU 40 N 8.40 0.65 -0.01 2.79 4.57 -1.98 0.53 114.58 129.52 3kha h GLU 40 Ca -0.20 -0.04 0.00 0.00 -1.18 0.00 0.00 59.36 57.94 3kha h GLU 40 Cb 1.07 -0.15 -0.00 0.00 -0.16 0.00 0.00 28.75 29.52 3kha h GLU 40 CO 0.83 0.43 0.03 0.00 -1.18 0.00 0.00 179.01 179.12 3kha h ALA 41 N 1.62 1.16 -0.14 2.92 0.00 -2.01 -1.67 119.26 121.14 3kha h ALA 41 Ca 0.53 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.43 3kha h ALA 41 Cb 0.94 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.73 3kha h ALA 41 CO -0.29 -0.04 0.00 0.09 0.00 0.00 0.00 179.25 179.01 3kha n ASN 42 N -3.25 2.60 -4.71 0.00 3.02 0.18 -4.99 115.26 108.12 3kha n ASN 42 Ca -0.03 -1.76 -0.43 0.00 -0.03 0.00 0.00 54.58 52.33 3kha n ASN 42 Cb 0.11 -0.08 -0.03 0.00 -0.61 0.00 0.00 39.78 39.17 3kha n ASN 42 CO 0.00 0.00 0.00 1.17 -2.62 0.00 0.00 177.26 175.81 3kha n LYS 43 N 0.93 2.50 -3.14 3.52 4.81 -0.63 -2.19 118.16 123.96 3kha n LYS 43 Ca 0.11 0.90 -0.39 0.00 -0.87 0.00 0.00 58.31 58.06 3kha n LYS 43 Cb 0.43 -2.68 -0.06 0.00 0.02 0.00 0.00 35.03 32.74 3kha n LYS 43 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 3kha s LEU 44 N 0.52 4.51 0.44 3.14 1.43 0.17 -4.91 118.68 123.98 3kha s LEU 44 Ca 0.72 1.36 -0.23 0.00 -1.03 0.00 0.00 54.13 54.95 3kha s LEU 44 Cb -0.57 -3.05 -0.08 0.00 0.03 0.00 0.00 46.19 42.52 3kha s LEU 44 CO 0.40 0.18 1.14 -0.13 0.23 0.00 0.00 176.35 178.17 3kha s ARG 45 N -0.74 3.90 0.00 1.70 0.52 -1.26 -4.72 118.95 118.34 3kha s ARG 45 Ca 0.33 1.71 0.00 0.00 -0.52 0.00 0.00 55.73 57.25 3kha s ARG 45 Cb -0.20 -2.48 0.00 0.00 0.52 0.00 0.00 34.95 32.79 3kha s ARG 45 CO 0.21 -0.41 0.00 0.41 0.02 0.00 0.00 175.30 175.52 3kha n GLY 46 N 0.44 0.57 3.76 -3.53 0.00 -1.26 -4.99 105.19 100.18 3kha n GLY 46 Ca 0.06 -1.17 -0.41 0.00 0.00 0.00 0.00 46.02 44.50 3kha n GLY 46 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 3kha n MET 47 N 0.00 2.58 0.12 1.61 2.81 -1.26 -4.96 117.12 118.01 3kha n MET 47 Ca 0.00 0.91 -0.13 0.00 -1.81 0.00 0.00 57.70 56.67 3kha n MET 47 Cb 0.00 -2.62 -0.06 0.00 -0.71 0.00 0.00 33.22 29.84 3kha n MET 47 CO 0.00 0.00 0.00 -1.35 1.51 0.00 0.00 175.97 176.13 3kha h PRO 48 N 3.07 -0.46 -1.86 0.03 0.11 -1.94 -3.36 132.00 127.59 3kha h PRO 48 Ca -0.50 0.03 -0.64 0.00 0.11 0.00 0.00 66.00 65.01 3kha h PRO 48 Cb 1.25 0.10 -0.38 0.00 0.11 0.00 0.00 31.00 32.08 3kha h PRO 48 CO 0.65 -0.30 -0.25 -0.25 -0.21 0.00 0.00 178.00 177.64 3kha n ASP 49 N -5.38 5.37 -4.06 -2.05 9.92 -1.26 -4.96 116.55 114.13 3kha n ASP 49 Ca -0.07 -3.73 -0.25 0.00 -0.53 0.00 0.00 54.79 50.21 3kha n ASP 49 Cb 0.29 -0.65 -0.16 0.00 -0.64 0.00 0.00 41.12 39.95 3kha n ASP 49 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 3kha s TYR 51 N 0.51 1.02 0.14 0.00 1.51 0.38 0.43 117.35 121.34 3kha s TYR 51 Ca -0.13 -0.71 0.10 0.00 -1.01 0.00 0.00 57.07 55.32 3kha s TYR 51 Cb -0.15 -0.56 -0.04 0.00 -0.11 0.00 0.00 41.96 41.10 3kha s TYR 51 CO 0.04 -0.03 -0.22 -1.59 -1.11 0.00 0.00 175.55 172.64 3kha s LYS 52 N -3.05 1.61 -0.09 -0.62 -2.85 -0.93 0.34 119.74 114.15 3kha s LYS 52 Ca 0.07 -1.30 -0.03 0.00 -1.00 0.00 0.00 55.97 53.71 3kha s LYS 52 Cb -0.01 -1.99 -0.03 0.00 -2.06 0.00 0.00 37.83 33.73 3kha s LYS 52 CO -0.01 0.45 0.03 0.42 0.10 0.00 0.00 175.35 176.35 3kha s ILE 53 N -1.21 4.58 0.07 3.79 1.01 0.18 -4.80 121.20 124.81 3kha s ILE 53 Ca 0.17 -0.16 0.07 0.00 0.00 0.00 0.00 60.65 60.72 3kha s ILE 53 Cb -0.10 -2.95 -0.03 0.00 0.01 0.00 0.00 42.46 39.39 3kha s ILE 53 CO 0.09 0.59 -0.18 -1.59 0.00 0.00 0.00 174.94 173.85 3kha s LYS 54 N -0.96 1.09 -0.68 2.79 -2.85 -1.26 0.52 119.74 118.38 3kha s LYS 54 Ca 0.14 -0.97 -0.14 0.00 -1.00 0.00 0.00 55.97 54.00 3kha s LYS 54 Cb -0.11 -1.20 0.18 0.00 -2.06 0.00 0.00 37.83 34.63 3kha s LYS 54 CO 0.03 0.29 0.63 -0.51 0.10 0.00 0.00 175.35 175.89 3kha s LEU 55 N -1.51 6.42 0.16 2.77 1.43 0.36 -4.95 118.68 123.36 3kha s LEU 55 Ca 0.04 -2.29 -0.25 0.00 -1.03 0.00 0.00 54.13 50.60 3kha s LEU 55 Cb -0.09 -2.19 0.03 0.00 0.03 0.00 0.00 46.19 43.97 3kha s LEU 55 CO 0.03 -0.69 1.58 0.08 0.23 0.00 0.00 176.35 177.58 3kha h ARG 56 N 8.24 -0.28 0.00 1.70 -0.00 -1.95 1.03 114.38 123.13 3kha h ARG 56 Ca -0.08 0.02 0.00 0.00 -0.00 0.00 0.00 59.98 59.92 3kha h ARG 56 Cb 1.06 0.06 0.00 0.00 -0.00 0.00 0.00 29.97 31.10 3kha h ARG 56 CO 0.87 -0.19 0.00 -1.13 -0.00 0.00 0.00 179.97 179.53 3kha n SER 57 N -5.42 0.00 0.11 0.08 3.41 -1.26 -3.32 113.62 107.21 3kha n SER 57 Ca 0.00 0.45 0.10 0.00 -0.26 0.00 0.00 58.87 59.16 3kha n SER 57 Cb 0.35 0.00 0.44 0.00 -0.26 0.00 0.00 64.21 64.74 3kha n SER 57 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 3kha n SER 58 N -0.70 0.47 0.00 4.04 7.64 -1.15 -4.85 113.62 119.08 3kha n SER 58 Ca 0.00 0.65 0.00 0.00 1.01 0.00 0.00 58.87 60.53 3kha n SER 58 Cb 0.00 -0.74 0.00 0.00 -1.01 0.00 0.00 64.21 62.46 3kha n SER 58 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3kha n GLY 59 N -0.47 0.47 3.85 0.23 0.00 0.36 -5.01 105.19 104.61 3kha n GLY 59 Ca 0.01 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.72 3kha n GLY 59 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3kha s TYR 60 N -2.16 3.39 -0.00 1.61 1.51 -1.24 -4.29 117.35 116.18 3kha s TYR 60 Ca 0.00 1.36 -0.06 0.00 -1.01 0.00 0.00 57.07 57.36 3kha s TYR 60 Cb 0.00 -2.80 0.00 0.00 -0.11 0.00 0.00 41.96 39.05 3kha s TYR 60 CO 0.00 -0.91 0.12 1.03 -1.11 0.00 0.00 175.55 174.67 3kha s ARG 61 N -5.05 0.41 -0.04 -0.62 0.52 0.13 -0.48 118.95 113.81 3kha s ARG 61 Ca 0.57 -0.33 0.04 0.00 -0.52 0.00 0.00 55.73 55.49 3kha s ARG 61 Cb -0.12 0.17 0.00 0.00 0.52 0.00 0.00 34.95 35.52 3kha s ARG 61 CO 0.53 -0.09 -0.14 -1.17 0.02 0.00 0.00 175.30 174.45 3kha s LEU 62 N -1.15 1.84 -0.08 2.53 0.20 0.18 -1.96 118.68 120.25 3kha s LEU 62 Ca -0.12 -0.30 -0.00 0.00 0.69 0.00 0.00 54.13 54.39 3kha s LEU 62 Cb -0.07 -0.85 -0.03 0.00 -0.43 0.00 0.00 46.19 44.81 3kha s LEU 62 CO 0.01 0.11 -0.05 -0.69 -0.29 0.00 0.00 176.35 175.45 3kha s VAL 63 N 0.18 3.88 0.12 1.68 1.01 0.23 0.49 120.40 127.97 3kha s VAL 63 Ca -0.05 -0.41 -0.05 0.00 0.00 0.00 0.00 61.98 61.47 3kha s VAL 63 Cb -0.11 -2.61 -0.02 0.00 0.00 0.00 0.00 36.38 33.63 3kha s VAL 63 CO 0.02 0.59 0.14 -0.72 0.00 0.00 0.00 175.10 175.13 3kha s TYR 64 N -0.68 0.50 -0.04 5.22 -0.85 0.15 -1.42 117.35 120.22 3kha s TYR 64 Ca 0.10 -0.91 0.05 0.00 -0.52 0.00 0.00 57.07 55.79 3kha s TYR 64 Cb -0.11 -0.24 -0.00 0.00 0.38 0.00 0.00 41.96 41.98 3kha s TYR 64 CO 0.02 -0.56 -0.18 -1.14 -1.52 0.00 0.00 175.55 172.17 3kha s GLN 65 N -3.96 1.83 -0.27 -3.49 0.74 -0.03 -0.47 119.66 114.01 3kha s GLN 65 Ca 0.14 -0.64 -0.15 0.00 0.05 0.00 0.00 55.36 54.76 3kha s GLN 65 Cb 0.06 -1.60 -0.04 0.00 1.10 0.00 0.00 33.01 32.54 3kha s GLN 65 CO -0.04 0.27 0.38 0.08 -0.55 0.00 0.00 175.29 175.43 3kha s VAL 66 N -0.02 5.16 -0.68 1.34 1.01 0.02 -1.20 120.40 126.04 3kha s VAL 66 Ca -0.03 0.57 -0.01 0.00 0.00 0.00 0.00 61.98 62.51 3kha s VAL 66 Cb -0.11 -3.71 0.17 0.00 0.00 0.00 0.00 36.38 32.72 3kha s VAL 66 CO 0.02 0.14 0.51 -0.63 0.00 0.00 0.00 175.10 175.14 3kha s ILE 67 N 2.09 3.69 0.46 2.22 -1.09 -0.59 -4.86 121.20 123.12 3kha s ILE 67 Ca 0.15 -3.32 0.14 0.00 -2.23 0.00 0.00 60.65 55.39 3kha s ILE 67 Cb -0.16 -3.38 0.30 0.00 -1.58 0.00 0.00 42.46 37.64 3kha s ILE 67 CO 0.10 -0.93 2.05 0.44 -1.23 0.00 0.00 174.94 175.37 3kha h ASP 68 N 6.60 0.25 0.18 3.58 3.45 -1.96 0.27 116.42 128.79 3kha h ASP 68 Ca 0.03 -0.00 -0.04 0.00 0.43 0.00 0.00 57.03 57.45 3kha h ASP 68 Cb 0.90 -0.05 -0.01 0.00 -0.56 0.00 0.00 39.33 39.61 3kha h ASP 68 CO 0.74 0.16 -0.18 -0.33 -1.57 0.00 0.00 179.24 178.06 3kha h GLU 69 N 0.28 0.00 0.00 3.56 3.07 -1.96 -2.10 114.58 117.44 3kha h GLU 69 Ca 0.16 -0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.02 3kha h GLU 69 Cb 0.29 -0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.20 3kha h GLU 69 CO -0.03 0.19 -0.72 1.63 -1.40 0.00 0.00 179.01 178.67 3kha n LYS 70 N -4.32 2.52 -3.27 2.33 4.76 -0.69 -5.01 118.16 114.48 3kha n LYS 70 Ca -0.02 -0.02 -0.15 0.00 -2.87 0.00 0.00 58.31 55.25 3kha n LYS 70 Cb 0.25 -1.12 0.08 0.00 -1.84 0.00 0.00 35.03 32.40 3kha n LYS 70 CO 0.00 0.00 0.00 0.28 -1.37 0.00 0.00 177.40 176.31 3kha n VAL 71 N -1.38 -5.28 -4.18 -0.18 0.31 0.88 -4.88 118.33 103.60 3kha n VAL 71 Ca 0.02 -0.44 -0.16 0.00 -0.01 0.00 0.00 64.34 63.75 3kha n VAL 71 Cb 0.21 -4.70 -0.13 0.00 -0.91 0.00 0.00 33.84 28.32 3kha n VAL 71 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 3kha s VAL 72 N -3.32 0.76 -0.37 2.52 0.11 -0.95 -1.37 120.40 117.77 3kha s VAL 72 Ca 0.01 -0.93 -0.08 0.00 -2.93 0.00 0.00 61.98 58.05 3kha s VAL 72 Cb -0.00 -0.74 0.06 0.00 -1.53 0.00 0.00 36.38 34.16 3kha s VAL 72 CO 0.65 -0.16 0.17 -0.69 -3.33 0.00 0.00 175.10 171.75 3kha s VAL 73 N -0.98 4.00 -0.41 2.04 1.01 0.12 -1.55 120.40 124.62 3kha s VAL 73 Ca -0.03 -1.24 -0.15 0.00 0.00 0.00 0.00 61.98 60.56 3kha s VAL 73 Cb -0.08 -3.35 0.03 0.00 0.00 0.00 0.00 36.38 32.98 3kha s VAL 73 CO 0.01 -0.33 0.30 0.12 0.00 0.00 0.00 175.10 175.20 3kha s PHE 74 N 1.41 3.24 -0.42 5.22 5.36 -0.34 -0.88 117.98 131.58 3kha s PHE 74 Ca 0.01 -0.66 -0.28 0.00 -0.96 0.00 0.00 56.93 55.03 3kha s PHE 74 Cb -0.21 -2.64 0.02 0.00 -0.34 0.00 0.00 43.02 39.86 3kha s PHE 74 CO 0.03 -0.62 1.08 0.08 -1.46 0.00 0.00 175.22 174.33 3kha s VAL 75 N 1.66 4.36 -0.08 3.12 1.01 0.18 -0.85 120.40 129.79 3kha s VAL 75 Ca 0.05 1.36 0.20 0.00 0.00 0.00 0.00 61.98 63.58 3kha s VAL 75 Cb -0.20 -4.51 -0.30 0.00 0.00 0.00 0.00 36.38 31.37 3kha s VAL 75 CO 0.09 -0.78 0.34 2.30 0.00 0.00 0.00 175.10 177.05 3kha n ILE 76 N 6.42 0.45 -3.63 2.22 -5.35 -0.51 0.35 119.36 119.31 3kha n ILE 76 Ca 0.11 -0.61 -0.12 0.00 -0.27 0.00 0.00 62.75 61.86 3kha n ILE 76 Cb 0.48 -0.15 -0.07 0.00 -1.74 0.00 0.00 39.64 38.16 3kha n ILE 76 CO 0.00 0.00 0.00 -0.55 -1.76 0.00 0.00 176.55 174.24 3kha s SER 77 N -4.79 -0.76 -0.04 7.28 0.15 -1.17 -4.56 113.70 109.82 3kha s SER 77 Ca -0.08 1.41 -0.03 0.00 0.70 0.00 0.00 55.95 57.95 3kha s SER 77 Cb 0.11 1.41 0.02 0.00 -1.71 0.00 0.00 66.02 65.85 3kha s SER 77 CO 0.86 -0.24 0.11 0.54 1.20 0.00 0.00 173.24 175.71 3kha s VAL 78 N 0.57 -0.02 0.00 4.45 0.11 -1.26 -0.60 120.40 123.64 3kha s VAL 78 Ca -0.01 0.08 0.00 0.00 -2.93 0.00 0.00 61.98 59.11 3kha s VAL 78 Cb -0.05 -0.17 0.00 0.00 -1.53 0.00 0.00 36.38 34.63 3kha s VAL 78 CO -0.03 0.03 0.00 0.61 -3.33 0.00 0.00 175.10 172.38 3kha n GLY 79 N 3.50 -0.58 2.40 6.54 0.00 -0.83 -4.83 105.19 111.39 3kha n GLY 79 Ca -0.18 -1.04 -0.33 0.00 0.00 0.00 0.00 46.02 44.46 3kha n GLY 79 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3kha n LYS 80 N -0.26 2.96 0.00 1.61 2.85 -1.26 0.17 118.16 124.23 3kha n LYS 80 Ca 0.00 -3.63 0.00 0.00 -1.05 0.00 0.00 58.31 53.63 3kha n LYS 80 Cb 0.00 -2.28 0.00 0.00 -0.65 0.00 0.00 35.03 32.10 3kha n LYS 80 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 3kha n ALA 81 N -0.76 0.00 0.00 0.58 0.00 -1.26 -4.56 120.51 114.51 3kha n ALA 81 Ca 0.55 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.99 3kha n ALA 81 Cb 0.63 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.08 3kha n ALA 81 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 3kha n GLU 82 N 0.00 0.00 0.00 0.00 4.07 -1.26 -4.01 120.64 119.43 3kha n GLU 82 Ca 0.00 0.00 0.09 0.00 -0.06 0.00 0.00 57.16 57.19 3kha n GLU 82 Cb 0.00 -0.35 -0.02 0.00 -0.06 0.00 0.00 31.44 31.00 3kha n GLU 82 CO 0.00 0.00 0.00 2.89 -0.06 0.00 0.00 177.13 179.96 3kha n ARG 83 N 0.00 1.47 -1.86 5.31 1.85 -1.26 -4.96 116.66 117.21 3kha n ARG 83 Ca 0.00 -0.69 -0.14 0.00 -1.00 0.00 0.00 57.85 56.03 3kha n ARG 83 Cb 0.00 -1.34 -0.03 0.00 -1.05 0.00 0.00 32.46 30.04 3kha n ARG 83 CO 0.00 0.00 0.00 -1.13 -0.01 0.00 0.00 177.63 176.49 3kha n SER 84 N -0.37 -4.44 -0.17 2.89 3.41 -1.26 -4.92 113.62 108.76 3kha n SER 84 Ca 0.07 0.15 -0.11 0.00 -0.26 0.00 0.00 58.87 58.72 3kha n SER 84 Cb 0.36 -3.39 0.00 0.00 -0.26 0.00 0.00 64.21 60.92 3kha n SER 84 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 3kha h GLU 85 N 0.00 1.01 -0.69 4.33 4.39 -1.93 -3.21 114.58 118.48 3kha h GLU 85 Ca -0.31 -0.40 0.15 0.00 0.34 0.00 0.00 59.36 59.14 3kha h GLU 85 Cb 1.08 -0.05 -0.12 0.00 -0.10 0.00 0.00 28.75 29.56 3kha h GLU 85 CO 0.40 1.08 -0.03 0.28 -1.16 0.00 0.00 179.01 179.59 3kha h VAL 86 N 0.87 0.39 -0.29 3.13 2.07 -1.91 0.89 116.25 121.41 3kha h VAL 86 Ca 0.12 -0.03 -0.06 0.00 0.82 0.00 0.00 66.70 67.56 3kha h VAL 86 Cb 0.73 0.29 -0.01 0.00 -1.52 0.00 0.00 31.29 30.79 3kha h VAL 86 CO 0.06 0.02 -0.04 1.88 0.02 0.00 0.00 177.57 179.50 3kha h TYR 87 N 0.09 0.60 0.31 1.57 -1.99 -1.97 -0.57 116.97 115.00 3kha h TYR 87 Ca 0.37 -0.12 0.00 0.00 2.00 0.00 0.00 58.73 60.98 3kha h TYR 87 Cb 0.62 -0.15 -0.03 0.00 2.00 0.00 0.00 36.73 39.17 3kha h TYR 87 CO -0.42 0.72 -0.35 0.77 -0.00 0.00 0.00 178.16 178.88 3kha h SER 88 N 0.30 -0.95 -0.87 3.88 0.02 -1.28 -0.28 113.55 114.38 3kha h SER 88 Ca 0.08 0.09 0.15 0.00 -0.84 0.00 0.00 61.79 61.27 3kha h SER 88 Cb 0.51 0.33 -0.10 0.00 0.14 0.00 0.00 62.40 63.28 3kha h SER 88 CO 0.02 -0.48 0.46 -0.33 -1.14 0.00 0.00 176.83 175.37 3kha h GLU 89 N -0.69 0.62 0.34 3.45 4.39 -0.83 0.83 114.58 122.69 3kha h GLU 89 Ca -0.01 -0.04 -0.01 0.00 0.34 0.00 0.00 59.36 59.64 3kha h GLU 89 Cb 0.64 -0.14 -0.01 0.00 -0.10 0.00 0.00 28.75 29.14 3kha h GLU 89 CO -0.09 0.41 -0.30 0.00 -1.16 0.00 0.00 179.01 177.88 3kha h ALA 90 N 1.57 -1.02 -1.00 3.43 0.00 -0.41 0.31 119.26 122.14 3kha h ALA 90 Ca 0.48 -0.12 0.03 0.00 0.00 0.00 0.00 54.91 55.30 3kha h ALA 90 Cb 0.69 0.51 -0.06 0.00 0.00 0.00 0.00 17.79 18.93 3kha h ALA 90 CO -0.37 -1.03 0.66 -0.24 0.00 0.00 0.00 179.25 178.27 3kha h VAL 91 N -0.63 1.20 0.26 0.00 3.04 -0.44 0.94 116.25 120.62 3kha h VAL 91 Ca -0.04 -0.44 0.01 0.00 -1.01 0.00 0.00 66.70 65.21 3kha h VAL 91 Cb 0.53 -0.20 -0.03 0.00 -2.01 0.00 0.00 31.29 29.58 3kha h VAL 91 CO -0.01 0.24 -0.41 0.50 -1.01 0.00 0.00 177.57 176.87 3kha h LYS 92 N 1.29 -0.71 -0.70 4.17 3.64 0.72 0.62 116.57 125.61 3kha h LYS 92 Ca 0.39 0.05 0.06 0.00 -1.27 0.00 0.00 60.65 59.87 3kha h LYS 92 Cb -0.05 0.16 -0.06 0.00 -0.41 0.00 0.00 32.23 31.87 3kha h LYS 92 CO -0.11 -0.47 0.40 0.00 -2.27 0.00 0.00 179.45 177.00 3kha h ARG 93 N -0.74 0.71 0.02 1.90 -0.00 0.63 -2.61 114.38 114.29 3kha h ARG 93 Ca -0.01 -0.04 -0.21 0.00 -0.50 0.00 0.00 59.98 59.22 3kha h ARG 93 Cb 0.71 -0.16 -0.02 0.00 0.00 0.00 0.00 29.97 30.49 3kha h ARG 93 CO -0.16 0.47 -1.01 0.97 0.00 0.00 0.00 179.97 180.24 3kha h ILE 94 N 0.73 1.67 0.00 2.04 2.10 -0.78 -3.51 117.51 119.77 3kha h ILE 94 Ca 0.31 -3.29 0.00 0.00 1.08 0.00 0.00 64.86 62.97 3kha h ILE 94 Cb 0.19 2.81 0.00 0.00 -1.09 0.00 0.00 36.82 38.73 3kha h ILE 94 CO -0.18 0.94 0.00 -0.11 -1.08 0.00 0.00 178.15 177.72