#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kha n TYR 3 N 0.00 -0.15 -1.83 0.00 4.02 -0.42 -4.98 117.16 113.80 3kha n TYR 3 Ca 0.00 0.32 -0.29 0.00 -0.01 0.00 0.00 57.90 57.92 3kha n TYR 3 Cb 0.00 -1.90 0.11 0.00 -0.02 0.00 0.00 39.34 37.53 3kha n TYR 3 CO 0.00 0.00 0.00 -0.06 -1.01 0.00 0.00 176.86 175.79 3kha s PHE 4 N -2.53 2.67 -0.14 -0.72 0.08 -0.88 -4.81 117.98 111.65 3kha s PHE 4 Ca 0.63 0.71 0.01 0.00 0.12 0.00 0.00 56.93 58.40 3kha s PHE 4 Cb -0.22 -3.56 0.02 0.00 -0.57 0.00 0.00 43.02 38.69 3kha s PHE 4 CO 0.62 -2.02 -0.17 -1.17 -0.10 0.00 0.00 175.22 172.38 3kha s LEU 5 N -5.72 1.86 0.13 -0.37 0.20 -1.26 -0.24 118.68 113.28 3kha s LEU 5 Ca 0.64 -0.52 0.07 0.00 0.69 0.00 0.00 54.13 55.01 3kha s LEU 5 Cb -0.11 -1.26 -0.04 0.00 -0.43 0.00 0.00 46.19 44.36 3kha s LEU 5 CO 0.50 0.01 -0.16 -0.62 -0.29 0.00 0.00 176.35 175.79 3kha s ASP 6 N 1.12 2.21 0.18 3.68 -1.08 -0.55 -4.94 116.67 117.29 3kha s ASP 6 Ca -0.02 -0.79 0.09 0.00 -0.52 0.00 0.00 52.55 51.31 3kha s ASP 6 Cb -0.14 -0.10 -0.04 0.00 -1.46 0.00 0.00 42.92 41.18 3kha s ASP 6 CO -0.06 -0.08 -0.12 -0.36 0.52 0.00 0.00 175.17 175.07 3kha s PHE 7 N -1.91 2.58 0.24 -5.34 0.40 -1.26 -1.17 117.98 111.52 3kha s PHE 7 Ca 0.09 -0.24 -0.30 0.00 -0.60 0.00 0.00 56.93 55.88 3kha s PHE 7 Cb -0.06 -1.26 -0.09 0.00 0.51 0.00 0.00 43.02 42.12 3kha s PHE 7 CO 0.04 0.51 1.02 0.34 0.70 0.00 0.00 175.22 177.83 3kha s ASP 8 N -2.81 7.46 0.22 1.36 2.15 0.71 -4.88 116.67 120.87 3kha s ASP 8 Ca 0.24 2.08 -0.13 0.00 0.43 0.00 0.00 52.55 55.17 3kha s ASP 8 Cb -0.09 -2.61 0.26 0.00 -0.30 0.00 0.00 42.92 40.18 3kha s ASP 8 CO 0.14 -0.01 1.62 -0.33 -0.17 0.00 0.00 175.17 176.42 3kha h GLU 9 N 4.20 -0.01 0.00 4.34 5.08 -1.93 0.63 114.58 126.90 3kha h GLU 9 Ca -0.45 0.00 -0.06 0.00 -1.00 0.00 0.00 59.36 57.85 3kha h GLU 9 Cb 1.21 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.45 3kha h GLU 9 CO 0.68 -0.01 -0.27 0.00 -1.00 0.00 0.00 179.01 178.41 3kha h ARG 10 N -0.01 0.00 0.07 2.33 3.08 -1.92 -2.96 114.38 114.98 3kha h ARG 10 Ca 0.32 0.00 -0.24 0.00 0.07 0.00 0.00 59.98 60.13 3kha h ARG 10 Cb 0.50 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.55 3kha h ARG 10 CO -0.70 0.27 -1.11 0.00 -1.07 0.00 0.00 179.97 177.36 3kha h ALA 11 N 1.73 0.23 -0.12 0.04 0.00 -0.08 -1.88 119.26 119.18 3kha h ALA 11 Ca -0.00 -0.86 -0.08 0.00 0.00 0.00 0.00 54.91 53.97 3kha h ALA 11 Cb 0.52 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 3kha h ALA 11 CO 0.04 1.03 -0.27 1.25 0.00 0.00 0.00 179.25 181.30 3kha h LEU 12 N 0.07 0.22 -0.16 0.00 5.85 -0.69 -1.79 115.31 118.82 3kha h LEU 12 Ca -0.09 -0.07 -0.05 0.00 0.84 0.00 0.00 57.88 58.52 3kha h LEU 12 Cb 1.83 -0.06 -0.00 0.00 0.37 0.00 0.00 40.66 42.80 3kha h LEU 12 CO 0.17 0.50 -0.09 0.11 -0.34 0.00 0.00 178.44 178.78 3kha h LYS 13 N 0.20 0.34 0.00 1.25 1.57 -1.35 -2.62 116.57 115.97 3kha h LYS 13 Ca 0.03 -0.16 -0.01 0.00 -1.87 0.00 0.00 60.65 58.65 3kha h LYS 13 Cb 0.59 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 32.89 3kha h LYS 13 CO 0.04 0.68 -0.03 0.93 -0.57 0.00 0.00 179.45 180.50 3kha h GLU 14 N 0.00 0.00 -0.03 3.15 5.08 -1.22 -1.84 114.58 119.72 3kha h GLU 14 Ca 0.03 0.00 -0.15 0.00 -1.00 0.00 0.00 59.36 58.25 3kha h GLU 14 Cb 0.58 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.82 3kha h GLU 14 CO 0.03 0.03 -0.65 2.35 -1.00 0.00 0.00 179.01 179.76 3kha h TRP 15 N 0.00 0.15 0.70 4.33 2.91 -1.18 -3.26 115.95 119.60 3kha h TRP 15 Ca -0.00 -0.06 -0.03 0.00 1.13 0.00 0.00 58.89 59.92 3kha h TRP 15 Cb 0.45 -0.02 0.01 0.00 -0.51 0.00 0.00 29.16 29.08 3kha h TRP 15 CO 0.00 0.73 -0.33 0.00 -1.03 0.00 0.00 178.44 177.81 3kha h ARG 16 N 0.08 -0.90 -0.07 2.65 2.47 -0.96 -3.18 114.38 114.47 3kha h ARG 16 Ca -0.01 0.06 0.00 0.00 -1.26 0.00 0.00 59.98 58.77 3kha h ARG 16 Cb 1.17 0.20 0.00 0.00 -1.65 0.00 0.00 29.97 29.69 3kha h ARG 16 CO 0.09 -0.59 0.00 1.63 0.56 0.00 0.00 179.97 181.66 3kha n LYS 17 N -5.40 0.11 -3.37 0.04 5.02 -1.06 -4.71 118.16 108.78 3kha n LYS 17 Ca -0.12 0.00 -0.38 0.00 -2.02 0.00 0.00 58.31 55.79 3kha n LYS 17 Cb 0.37 -1.03 -0.06 0.00 -0.02 0.00 0.00 35.03 34.29 3kha n LYS 17 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3kha s LEU 18 N -0.38 4.49 0.22 -0.35 1.02 -1.20 -5.03 118.68 117.45 3kha s LEU 18 Ca 0.00 1.13 -0.32 0.00 0.02 0.00 0.00 54.13 54.96 3kha s LEU 18 Cb 0.00 -2.80 -0.13 0.00 0.02 0.00 0.00 46.19 43.29 3kha s LEU 18 CO 0.00 0.28 1.60 0.61 0.02 0.00 0.00 176.35 178.86 3kha n GLY 19 N 1.69 1.25 0.30 -3.19 0.00 -1.26 -4.60 105.19 99.38 3kha n GLY 19 Ca -0.11 0.57 0.07 0.00 0.00 0.00 0.00 46.02 46.54 3kha n GLY 19 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 3kha h SER 20 N 5.60 -0.49 0.25 1.61 0.02 -1.96 1.17 113.55 119.75 3kha h SER 20 Ca -0.45 0.23 -0.00 0.00 -0.84 0.00 0.00 61.79 60.73 3kha h SER 20 Cb 1.23 0.43 -0.02 0.00 0.14 0.00 0.00 62.40 64.18 3kha h SER 20 CO 0.86 -0.25 -0.31 0.71 -1.14 0.00 0.00 176.83 176.71 3kha h THR 21 N 0.06 0.00 -0.37 -2.27 1.35 -1.99 -0.72 112.91 108.96 3kha h THR 21 Ca 0.46 0.00 0.08 0.00 -0.55 0.00 0.00 66.41 66.40 3kha h THR 21 Cb 0.83 0.00 -0.08 0.00 -1.73 0.00 0.00 68.15 67.17 3kha h THR 21 CO -0.79 0.00 -0.21 0.58 -0.25 0.00 0.00 175.52 174.86 3kha h VAL 22 N -0.57 0.41 -0.38 6.82 2.07 -1.10 -0.15 116.25 123.36 3kha h VAL 22 Ca -0.03 0.00 0.11 0.00 0.82 0.00 0.00 66.70 67.60 3kha h VAL 22 Cb 0.51 0.41 -0.02 0.00 -1.52 0.00 0.00 31.29 30.67 3kha h VAL 22 CO -0.07 0.00 0.33 -0.09 0.02 0.00 0.00 177.57 177.76 3kha h ARG 23 N -0.15 0.00 0.00 1.57 2.43 0.14 -1.12 114.38 117.24 3kha h ARG 23 Ca 0.18 0.00 -0.15 0.00 -0.81 0.00 0.00 59.98 59.20 3kha h ARG 23 Cb 0.43 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 29.96 3kha h ARG 23 CO -0.46 0.00 -1.20 0.93 -1.51 0.00 0.00 179.97 177.73 3kha h GLU 24 N 0.00 0.00 0.11 0.20 4.39 0.52 -1.95 114.58 117.85 3kha h GLU 24 Ca 0.18 0.00 -0.19 0.00 0.34 0.00 0.00 59.36 59.70 3kha h GLU 24 Cb 0.84 0.00 0.02 0.00 -0.10 0.00 0.00 28.75 29.51 3kha h GLU 24 CO -0.00 0.33 -0.80 1.96 -1.16 0.00 0.00 179.01 179.34 3kha h GLN 25 N 0.00 0.34 -0.70 2.33 4.20 -0.38 -2.51 115.11 118.39 3kha h GLN 25 Ca -0.12 -0.52 0.05 0.00 0.06 0.00 0.00 58.65 58.12 3kha h GLN 25 Cb 1.52 0.18 -0.05 0.00 0.30 0.00 0.00 27.48 29.43 3kha h GLN 25 CO 0.05 1.22 0.41 1.25 -0.67 0.00 0.00 178.83 181.09 3kha h LEU 26 N -0.28 0.63 -0.09 1.46 5.85 -1.39 -3.02 115.31 118.48 3kha h LEU 26 Ca -0.13 0.02 0.02 0.00 0.84 0.00 0.00 57.88 58.63 3kha h LEU 26 Cb 1.59 -0.11 -0.03 0.00 0.37 0.00 0.00 40.66 42.49 3kha h LEU 26 CO 0.15 0.41 -0.06 0.50 -0.34 0.00 0.00 178.44 179.10 3kha h LYS 27 N 0.76 -0.06 -0.57 1.25 3.64 -1.32 0.24 116.57 120.51 3kha h LYS 27 Ca 0.31 0.00 0.11 0.00 -1.27 0.00 0.00 60.65 59.80 3kha h LYS 27 Cb 0.15 0.01 -0.08 0.00 -0.41 0.00 0.00 32.23 31.90 3kha h LYS 27 CO -0.17 -0.04 0.09 -0.22 -2.27 0.00 0.00 179.45 176.84 3kha h LYS 28 N -0.06 0.21 -0.12 1.90 3.64 -1.33 -1.02 116.57 119.79 3kha h LYS 28 Ca 0.06 -0.01 -0.16 0.00 -1.27 0.00 0.00 60.65 59.26 3kha h LYS 28 Cb 0.15 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 31.91 3kha h LYS 28 CO -0.13 0.14 -0.62 0.87 -2.27 0.00 0.00 179.45 177.44 3kha h LYS 29 N 0.22 0.42 -0.83 1.90 1.57 -1.32 -2.31 116.57 116.21 3kha h LYS 29 Ca 0.30 -0.29 -0.01 0.00 -1.87 0.00 0.00 60.65 58.78 3kha h LYS 29 Cb 0.44 0.05 -0.04 0.00 0.08 0.00 0.00 32.23 32.76 3kha h LYS 29 CO -0.41 0.91 0.50 1.25 -0.57 0.00 0.00 179.45 181.13 3kha h LEU 30 N 0.31 1.00 0.17 2.94 6.46 0.15 0.25 115.31 126.59 3kha h LEU 30 Ca -0.01 -0.07 -0.01 0.00 -0.12 0.00 0.00 57.88 57.68 3kha h LEU 30 Cb 1.16 -0.25 0.00 0.00 -0.73 0.00 0.00 40.66 40.84 3kha h LEU 30 CO 0.11 0.78 -0.08 0.58 -0.62 0.00 0.00 178.44 179.20 3kha h VAL 31 N 1.14 0.90 -0.97 1.05 2.07 -0.92 -1.48 116.25 118.05 3kha h VAL 31 Ca 0.30 -0.34 0.18 0.00 0.82 0.00 0.00 66.70 67.65 3kha h VAL 31 Cb -0.04 1.12 -0.09 0.00 -1.52 0.00 0.00 31.29 30.76 3kha h VAL 31 CO -0.06 0.08 0.61 -0.33 0.02 0.00 0.00 177.57 177.89 3kha h GLU 32 N -0.40 0.68 -0.47 1.57 5.08 -1.30 -2.11 114.58 117.63 3kha h GLU 32 Ca -0.02 -0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.30 3kha h GLU 32 Cb 0.31 -0.15 -0.02 0.00 0.50 0.00 0.00 28.75 29.38 3kha h GLU 32 CO 0.04 0.45 0.30 0.28 -1.00 0.00 0.00 179.01 179.07 3kha h VAL 33 N 0.70 1.14 -0.00 3.13 2.07 0.04 -2.76 116.25 120.56 3kha h VAL 33 Ca 0.52 -0.30 -0.01 0.00 0.82 0.00 0.00 66.70 67.74 3kha h VAL 33 Cb 0.89 0.48 -0.00 0.00 -1.52 0.00 0.00 31.29 31.14 3kha h VAL 33 CO -0.29 0.14 -0.03 -0.07 0.02 0.00 0.00 177.57 177.34 3kha h LEU 34 N 0.64 0.01 -1.07 2.57 3.38 -0.63 0.48 115.31 120.68 3kha h LEU 34 Ca 0.17 -0.00 0.12 0.00 0.09 0.00 0.00 57.88 58.26 3kha h LEU 34 Cb -0.03 -0.00 -0.08 0.00 0.09 0.00 0.00 40.66 40.64 3kha h LEU 34 CO -0.03 0.04 0.62 -0.33 0.09 0.00 0.00 178.44 178.83 3kha h GLU 35 N 0.01 0.92 -0.58 1.13 4.39 -1.44 -1.10 114.58 117.90 3kha h GLU 35 Ca 0.00 -0.06 0.03 0.00 0.34 0.00 0.00 59.36 59.67 3kha h GLU 35 Cb 0.06 -0.21 -0.18 0.00 -0.10 0.00 0.00 28.75 28.33 3kha h GLU 35 CO 0.00 0.61 -0.27 0.45 -1.16 0.00 0.00 179.01 178.64 3kha s SER 36 N -5.73 -0.89 0.43 1.42 0.15 0.16 -4.50 113.70 104.74 3kha s SER 36 Ca -0.12 -0.52 0.25 0.00 0.70 0.00 0.00 55.95 56.26 3kha s SER 36 Cb 0.22 1.14 0.56 0.00 -1.71 0.00 0.00 66.02 66.23 3kha s SER 36 CO 0.80 -0.09 1.69 1.55 1.20 0.00 0.00 173.24 178.39 3kha h PRO 37 N 5.97 0.00 -5.48 5.44 0.14 -1.57 -3.39 132.00 133.11 3kha h PRO 37 Ca 0.01 0.00 -0.66 0.00 0.14 0.00 0.00 66.00 65.48 3kha h PRO 37 Cb 1.20 0.00 -0.14 0.00 0.14 0.00 0.00 31.00 32.20 3kha h PRO 37 CO 0.00 0.00 1.29 1.03 0.14 0.00 0.00 178.00 180.46 3kha s ARG 38 N -3.27 3.70 -0.40 0.86 0.52 -1.26 -4.91 118.95 114.19 3kha s ARG 38 Ca 0.06 -1.66 -0.11 0.00 -0.52 0.00 0.00 55.73 53.51 3kha s ARG 38 Cb 0.07 -5.16 0.05 0.00 0.52 0.00 0.00 34.95 30.42 3kha s ARG 38 CO 0.64 -1.98 0.24 0.42 0.02 0.00 0.00 175.30 174.63 3kha s ILE 39 N 3.55 4.48 0.22 1.52 1.01 -1.26 -4.98 121.20 125.74 3kha s ILE 39 Ca 0.41 -1.10 -0.09 0.00 0.00 0.00 0.00 60.65 59.87 3kha s ILE 39 Cb -0.02 -3.61 0.18 0.00 0.01 0.00 0.00 42.46 39.02 3kha s ILE 39 CO -0.07 -0.37 1.89 -0.08 0.00 0.00 0.00 174.94 176.31 3kha h GLU 40 N 8.45 1.06 0.00 2.79 4.57 -1.98 -1.11 114.58 128.36 3kha h GLU 40 Ca -0.25 -0.06 0.00 0.00 -1.18 0.00 0.00 59.36 57.87 3kha h GLU 40 Cb 1.10 -0.24 0.00 0.00 -0.16 0.00 0.00 28.75 29.45 3kha h GLU 40 CO 0.72 0.70 0.25 0.00 -1.18 0.00 0.00 179.01 179.50 3kha n ALA 41 N -2.32 0.66 -0.42 2.92 0.00 -1.26 -0.87 120.51 119.22 3kha n ALA 41 Ca 0.08 0.10 0.00 0.00 0.00 0.00 0.00 53.44 53.62 3kha n ALA 41 Cb 0.02 -0.79 0.00 0.00 0.00 0.00 0.00 19.45 18.68 3kha n ALA 41 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 3kha n ASN 42 N -1.88 1.14 -4.71 0.00 3.02 -0.45 -5.02 115.26 107.36 3kha n ASN 42 Ca -0.01 -1.56 -0.43 0.00 -0.03 0.00 0.00 54.58 52.55 3kha n ASN 42 Cb 0.26 0.00 -0.03 0.00 -0.61 0.00 0.00 39.78 39.40 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 -0.28 2.57 -3.05 3.52 4.81 -0.05 -0.69 118.16 124.99 3kha n LYS 43 Ca 0.00 0.92 -0.40 0.00 -0.87 0.00 0.00 58.31 57.96 3kha n LYS 43 Cb 0.34 -2.73 -0.05 0.00 0.02 0.00 0.00 35.03 32.62 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 0.72 4.26 0.42 3.14 1.43 0.18 -4.89 118.68 123.94 3kha s LEU 44 Ca 0.73 1.11 -0.25 0.00 -1.03 0.00 0.00 54.13 54.69 3kha s LEU 44 Cb -0.55 -3.06 -0.08 0.00 0.03 0.00 0.00 46.19 42.53 3kha s LEU 44 CO 0.38 -0.18 1.24 -0.13 0.23 0.00 0.00 176.35 177.88 3kha s ARG 45 N 1.20 3.92 0.00 1.70 1.81 -1.26 -4.64 118.95 121.68 3kha s ARG 45 Ca 0.36 2.00 0.00 0.00 -1.72 0.00 0.00 55.73 56.36 3kha s ARG 45 Cb -0.17 -2.65 0.00 0.00 -0.45 0.00 0.00 34.95 31.68 3kha s ARG 45 CO 0.15 -0.48 0.00 0.41 -0.68 0.00 0.00 175.30 174.71 3kha n GLY 46 N 0.64 0.10 3.58 -3.53 0.00 -1.26 -5.04 105.19 99.68 3kha n GLY 46 Ca 0.05 -1.74 -0.37 0.00 0.00 0.00 0.00 46.02 43.95 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 0.69 0.00 1.61 2.81 -1.26 -4.95 117.12 116.01 3kha n MET 47 Ca 0.00 0.28 0.00 0.00 -1.81 0.00 0.00 57.70 56.17 3kha n MET 47 Cb 0.00 -2.08 0.00 0.00 -0.71 0.00 0.00 33.22 30.43 3kha n MET 47 CO 0.00 0.00 0.00 -2.30 1.51 0.00 0.00 175.97 175.18 3kha n PRO 48 N -1.04 0.00 -0.09 0.03 -0.02 -1.26 -4.04 135.00 128.59 3kha n PRO 48 Ca 0.13 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.61 3kha n PRO 48 Cb 0.48 -0.38 0.00 0.00 -0.02 0.00 0.00 33.50 33.59 3kha n PRO 48 CO 0.00 0.00 0.00 -0.25 1.98 0.00 0.00 175.50 177.23 3kha n ASP 49 N 0.00 3.13 -4.82 2.55 9.92 -1.26 -4.79 116.55 121.29 3kha n ASP 49 Ca 0.00 -1.90 -0.37 0.00 -0.53 0.00 0.00 54.79 51.99 3kha n ASP 49 Cb 0.00 -0.56 -0.06 0.00 -0.64 0.00 0.00 41.12 39.85 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 -0.59 1.26 0.10 0.00 1.51 0.69 -0.65 117.35 119.66 3kha s TYR 51 Ca 0.19 -1.16 0.07 0.00 -1.01 0.00 0.00 57.07 55.16 3kha s TYR 51 Cb -0.14 -0.71 -0.03 0.00 -0.11 0.00 0.00 41.96 40.97 3kha s TYR 51 CO 0.08 -0.36 -0.18 -1.59 -1.11 0.00 0.00 175.55 172.38 3kha s LYS 52 N -4.01 1.03 -0.17 -0.62 -2.85 0.13 -0.79 119.74 112.47 3kha s LYS 52 Ca 0.31 -1.11 -0.02 0.00 -1.00 0.00 0.00 55.97 54.15 3kha s LYS 52 Cb 0.07 -1.20 -0.01 0.00 -2.06 0.00 0.00 37.83 34.63 3kha s LYS 52 CO 0.08 0.27 -0.10 0.42 0.10 0.00 0.00 175.35 176.12 3kha s ILE 53 N -1.27 3.12 -0.08 3.79 1.01 0.96 -4.84 121.20 123.89 3kha s ILE 53 Ca 0.04 -0.61 -0.02 0.00 0.00 0.00 0.00 60.65 60.06 3kha s ILE 53 Cb -0.10 -2.35 -0.03 0.00 0.01 0.00 0.00 42.46 39.99 3kha s ILE 53 CO 0.04 0.49 0.01 -0.54 0.00 0.00 0.00 174.94 174.94 3kha s LYS 54 N 0.83 3.00 0.00 2.79 1.02 -1.26 -1.16 119.74 124.96 3kha s LYS 54 Ca -0.03 -0.40 0.24 0.00 0.02 0.00 0.00 55.97 55.80 3kha s LYS 54 Cb -0.15 -2.81 0.27 0.00 -0.52 0.00 0.00 37.83 34.62 3kha s LYS 54 CO 0.01 0.70 1.27 1.28 -0.92 0.00 0.00 175.35 177.69 3kha n LEU 55 N 2.07 1.85 0.00 3.17 7.99 -1.03 -5.04 117.00 126.01 3kha n LEU 55 Ca -0.18 -0.64 0.00 0.00 -0.01 0.00 0.00 56.01 55.18 3kha n LEU 55 Cb 0.54 -0.03 0.00 0.00 -0.11 0.00 0.00 43.42 43.81 3kha n LEU 55 CO 0.29 0.34 0.00 0.54 -1.51 0.00 0.00 177.39 177.04 3kha n ARG 56 N -0.02 0.00 0.22 3.23 1.74 -1.26 -4.11 116.66 116.45 3kha n ARG 56 Ca 0.11 0.00 0.13 0.00 -0.77 0.00 0.00 57.85 57.32 3kha n ARG 56 Cb 0.45 0.00 0.75 0.00 -1.02 0.00 0.00 32.46 32.64 3kha n ARG 56 CO 0.00 0.00 0.00 0.77 -1.52 0.00 0.00 177.63 176.88 3kha h SER 57 N 0.00 0.00 0.00 0.55 0.02 -1.97 -3.33 113.55 108.82 3kha h SER 57 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 3kha h SER 57 Cb 0.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.54 3kha h SER 57 CO 0.00 0.00 0.00 -1.20 -1.14 0.00 0.00 176.83 174.49 3kha n SER 58 N -4.21 0.00 -4.17 3.07 7.64 -1.26 -4.95 113.62 109.74 3kha n SER 58 Ca -0.00 0.84 -0.35 0.00 1.01 0.00 0.00 58.87 60.37 3kha n SER 58 Cb 0.22 -0.34 -0.13 0.00 -1.01 0.00 0.00 64.21 62.94 3kha n SER 58 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 3kha s GLY 59 N -0.69 1.80 0.71 0.23 0.00 -1.25 -5.14 107.32 102.97 3kha s GLY 59 Ca 0.00 -1.88 -0.11 0.00 0.00 0.00 0.00 44.72 42.73 3kha s GLY 59 CO 0.00 0.75 1.07 -0.19 0.00 0.00 0.00 173.10 174.73 3kha s TYR 60 N 1.25 3.13 -0.07 1.90 1.51 -1.26 -3.84 117.35 119.97 3kha s TYR 60 Ca -0.03 1.33 -0.07 0.00 -1.01 0.00 0.00 57.07 57.29 3kha s TYR 60 Cb -0.20 -2.92 0.02 0.00 -0.11 0.00 0.00 41.96 38.75 3kha s TYR 60 CO -0.01 -1.27 0.20 1.03 -1.11 0.00 0.00 175.55 174.38 3kha s ARG 61 N -5.10 0.25 -0.02 -0.62 0.52 -0.27 -2.48 118.95 111.23 3kha s ARG 61 Ca 0.58 0.25 0.08 0.00 -0.52 0.00 0.00 55.73 56.12 3kha s ARG 61 Cb -0.14 0.12 -0.02 0.00 0.52 0.00 0.00 34.95 35.43 3kha s ARG 61 CO 0.55 -0.03 -0.26 -1.17 0.02 0.00 0.00 175.30 174.41 3kha s LEU 62 N 0.03 2.05 -0.07 2.53 0.20 -0.31 -2.19 118.68 120.92 3kha s LEU 62 Ca -0.01 -0.47 0.04 0.00 0.69 0.00 0.00 54.13 54.39 3kha s LEU 62 Cb -0.02 -1.32 0.00 0.00 -0.43 0.00 0.00 46.19 44.43 3kha s LEU 62 CO 0.00 0.31 -0.20 -0.69 -0.29 0.00 0.00 176.35 175.49 3kha s VAL 63 N -0.61 1.70 0.06 1.68 1.01 -0.08 -0.03 120.40 124.14 3kha s VAL 63 Ca 0.10 -0.83 0.03 0.00 0.00 0.00 0.00 61.98 61.27 3kha s VAL 63 Cb -0.10 -1.48 -0.03 0.00 0.00 0.00 0.00 36.38 34.78 3kha s VAL 63 CO -0.01 0.48 -0.09 -0.72 0.00 0.00 0.00 175.10 174.77 3kha s TYR 64 N 0.26 0.83 -0.08 5.22 -0.85 0.03 -1.15 117.35 121.62 3kha s TYR 64 Ca -0.12 -0.61 0.00 0.00 -0.52 0.00 0.00 57.07 55.83 3kha s TYR 64 Cb -0.15 -0.48 -0.03 0.00 0.38 0.00 0.00 41.96 41.68 3kha s TYR 64 CO 0.05 -0.07 -0.06 -1.14 -1.52 0.00 0.00 175.55 172.81 3kha s GLN 65 N -2.25 2.84 -0.25 -3.49 0.74 -0.27 -0.23 119.66 116.75 3kha s GLN 65 Ca -0.02 -0.53 -0.15 0.00 0.05 0.00 0.00 55.36 54.70 3kha s GLN 65 Cb -0.06 -2.63 -0.04 0.00 1.10 0.00 0.00 33.01 31.38 3kha s GLN 65 CO -0.01 0.64 0.39 0.08 -0.55 0.00 0.00 175.29 175.84 3kha s VAL 66 N -0.73 5.17 -0.81 1.34 1.01 0.13 -1.28 120.40 125.23 3kha s VAL 66 Ca 0.11 0.63 0.02 0.00 0.00 0.00 0.00 61.98 62.74 3kha s VAL 66 Cb -0.11 -3.72 0.26 0.00 0.00 0.00 0.00 36.38 32.81 3kha s VAL 66 CO 0.02 0.18 0.95 -0.38 0.00 0.00 0.00 175.10 175.87 3kha n ILE 67 N 4.90 3.29 -0.40 2.22 5.41 -0.71 -4.78 119.36 129.28 3kha n ILE 67 Ca -0.08 -5.39 0.32 0.00 1.00 0.00 0.00 62.75 58.60 3kha n ILE 67 Cb 0.51 -2.15 0.61 0.00 -0.71 0.00 0.00 39.64 37.90 3kha n ILE 67 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 176.55 176.99 3kha h ASP 68 N 4.90 0.31 -0.18 4.38 3.45 -1.95 -0.01 116.42 127.32 3kha h ASP 68 Ca 0.19 0.13 -0.05 0.00 0.43 0.00 0.00 57.03 57.73 3kha h ASP 68 Cb 0.68 0.10 -0.02 0.00 -0.56 0.00 0.00 39.33 39.53 3kha h ASP 68 CO 0.98 -0.11 -0.03 -0.33 -1.57 0.00 0.00 179.24 178.18 3kha h GLU 69 N 0.17 0.47 -0.47 3.56 3.07 -1.95 -0.54 114.58 118.89 3kha h GLU 69 Ca 0.75 -0.10 0.00 0.00 -0.50 0.00 0.00 59.36 59.51 3kha h GLU 69 Cb 2.24 -0.07 0.00 0.00 -0.84 0.00 0.00 28.75 30.09 3kha h GLU 69 CO -0.40 0.52 0.00 1.63 -1.40 0.00 0.00 179.01 179.36 3kha n LYS 70 N -4.28 2.72 -3.94 2.33 5.02 -0.15 -4.99 118.16 114.88 3kha n LYS 70 Ca 0.01 -2.24 -0.36 0.00 -2.02 0.00 0.00 58.31 53.70 3kha n LYS 70 Cb 0.25 -1.38 0.01 0.00 -0.02 0.00 0.00 35.03 33.89 3kha n LYS 70 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 3kha n VAL 71 N 0.96 -2.47 -4.08 -0.18 0.31 -0.21 -4.83 118.33 107.83 3kha n VAL 71 Ca 0.16 -0.37 -0.13 0.00 -0.01 0.00 0.00 64.34 63.99 3kha n VAL 71 Cb 0.50 -2.13 -0.11 0.00 -0.91 0.00 0.00 33.84 31.18 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 -3.45 0.61 -0.32 2.52 0.11 -1.11 -2.07 120.40 116.69 3kha s VAL 72 Ca 0.31 -1.19 -0.04 0.00 -2.93 0.00 0.00 61.98 58.13 3kha s VAL 72 Cb -0.17 -0.76 0.04 0.00 -1.53 0.00 0.00 36.38 33.97 3kha s VAL 72 CO 0.85 -0.42 0.05 -0.69 -3.33 0.00 0.00 175.10 171.56 3kha s VAL 73 N -1.59 3.39 -0.46 2.04 1.01 0.67 -1.74 120.40 123.71 3kha s VAL 73 Ca -0.07 -1.25 -0.11 0.00 0.00 0.00 0.00 61.98 60.55 3kha s VAL 73 Cb -0.09 -2.93 0.10 0.00 0.00 0.00 0.00 36.38 33.47 3kha s VAL 73 CO 0.00 -0.14 0.34 0.12 0.00 0.00 0.00 175.10 175.43 3kha s PHE 74 N 1.33 3.34 -0.20 5.22 5.36 -0.40 -1.48 117.98 131.14 3kha s PHE 74 Ca -0.03 -1.52 -0.29 0.00 -0.96 0.00 0.00 56.93 54.12 3kha s PHE 74 Cb -0.20 -3.29 -0.03 0.00 -0.34 0.00 0.00 43.02 39.17 3kha s PHE 74 CO 0.01 -0.91 1.60 0.08 -1.46 0.00 0.00 175.22 174.53 3kha s VAL 75 N 1.46 3.72 -0.14 3.12 1.01 -0.32 -1.12 120.40 128.14 3kha s VAL 75 Ca 0.04 0.82 0.17 0.00 0.00 0.00 0.00 61.98 63.02 3kha s VAL 75 Cb -0.25 -3.71 -0.24 0.00 0.00 0.00 0.00 36.38 32.18 3kha s VAL 75 CO 0.02 -0.27 0.35 2.30 0.00 0.00 0.00 175.10 177.50 3kha n ILE 76 N 6.25 1.24 -3.55 2.22 -5.35 -0.30 -0.21 119.36 119.67 3kha n ILE 76 Ca 0.18 -0.78 -0.15 0.00 -0.27 0.00 0.00 62.75 61.73 3kha n ILE 76 Cb 0.45 -0.56 -0.06 0.00 -1.74 0.00 0.00 39.64 37.73 3kha n ILE 76 CO 0.00 0.00 0.00 -0.94 -1.76 0.00 0.00 176.55 173.85 3kha s SER 77 N -5.54 -0.56 -0.14 7.28 1.04 -1.15 -4.46 113.70 110.17 3kha s SER 77 Ca -0.08 0.65 -0.11 0.00 0.48 0.00 0.00 55.95 56.89 3kha s SER 77 Cb 0.08 0.50 0.04 0.00 0.10 0.00 0.00 66.02 66.75 3kha s SER 77 CO 0.84 -0.49 0.36 0.54 0.98 0.00 0.00 173.24 175.47 3kha s VAL 78 N -1.06 -0.01 -0.15 5.02 0.11 -1.26 -0.90 120.40 122.14 3kha s VAL 78 Ca -0.07 0.05 -0.34 0.00 -2.93 0.00 0.00 61.98 58.68 3kha s VAL 78 Cb -0.00 -0.53 0.14 0.00 -1.53 0.00 0.00 36.38 34.46 3kha s VAL 78 CO 0.06 0.02 1.32 -0.83 -3.33 0.00 0.00 175.10 172.34 3kha s GLY 79 N 0.68 -0.34 0.00 6.54 0.00 -0.93 -4.76 107.32 108.51 3kha s GLY 79 Ca -0.04 1.34 0.00 0.00 0.00 0.00 0.00 44.72 46.02 3kha s GLY 79 CO -0.05 0.39 0.46 1.17 0.00 0.00 0.00 173.10 175.08 3kha n LYS 80 N -0.25 0.46 0.00 2.90 0.00 -1.26 -1.12 118.16 118.90 3kha n LYS 80 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.29 3kha n LYS 80 Cb 0.60 -1.27 0.00 0.00 0.00 0.00 0.00 35.03 34.36 3kha n LYS 80 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 3kha n ALA 81 N 0.77 0.00 -3.81 3.14 0.00 -1.25 -4.51 120.51 114.85 3kha n ALA 81 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.14 3kha n ALA 81 Cb 0.23 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 19.53 3kha n ALA 81 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 3kha s GLU 82 N 0.00 1.00 0.00 0.00 -1.05 -1.26 -4.70 118.70 112.69 3kha s GLU 82 Ca 0.00 -1.43 0.00 0.00 -0.15 0.00 0.00 54.97 53.39 3kha s GLU 82 Cb 0.00 -2.37 0.00 0.00 -0.44 0.00 0.00 34.13 31.32 3kha s GLU 82 CO 0.00 -1.00 0.00 -2.13 0.95 0.00 0.00 175.26 173.08 3kha n ARG 83 N 4.50 0.00 -0.19 -4.83 3.00 -1.26 -4.92 116.66 112.96 3kha n ARG 83 Ca 0.01 0.00 0.04 0.00 -0.00 0.00 0.00 57.85 57.90 3kha n ARG 83 Cb 0.41 0.00 0.06 0.00 0.00 0.00 0.00 32.46 32.93 3kha n ARG 83 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.63 178.06 3kha n SER 84 N 0.00 1.32 -0.03 6.15 7.64 -1.26 -4.72 113.62 122.72 3kha n SER 84 Ca 0.00 -2.38 -0.14 0.00 1.01 0.00 0.00 58.87 57.35 3kha n SER 84 Cb 0.00 -0.25 -0.11 0.00 -1.01 0.00 0.00 64.21 62.84 3kha n SER 84 CO 0.00 0.00 0.00 -0.33 -3.01 0.00 0.00 175.04 171.70 3kha h GLU 85 N 0.00 0.17 -0.38 1.43 5.08 -1.91 0.48 114.58 119.45 3kha h GLU 85 Ca 0.00 -0.15 -0.02 0.00 -1.00 0.00 0.00 59.36 58.19 3kha h GLU 85 Cb 1.06 0.03 -0.02 0.00 0.50 0.00 0.00 28.75 30.32 3kha h GLU 85 CO 0.00 0.83 0.16 -0.39 -1.00 0.00 0.00 179.01 178.61 3kha h VAL 86 N -0.44 1.18 -0.09 3.13 -1.51 -1.86 -2.24 116.25 114.42 3kha h VAL 86 Ca -0.02 -0.55 -0.23 0.00 -1.23 0.00 0.00 66.70 64.68 3kha h VAL 86 Cb 0.87 0.85 0.01 0.00 -2.13 0.00 0.00 31.29 30.89 3kha h VAL 86 CO 0.04 0.20 -0.84 1.88 -1.23 0.00 0.00 177.57 177.61 3kha h TYR 87 N 0.46 0.94 -0.30 5.19 -1.99 -1.84 0.26 116.97 119.69 3kha h TYR 87 Ca 0.13 -0.44 -0.10 0.00 2.00 0.00 0.00 58.73 60.31 3kha h TYR 87 Cb 0.16 -0.13 -0.01 0.00 2.00 0.00 0.00 36.73 38.75 3kha h TYR 87 CO -0.01 1.26 -0.22 0.77 -0.00 0.00 0.00 178.16 179.97 3kha h SER 88 N 0.44 0.70 -0.67 3.88 0.02 -0.11 -0.85 113.55 116.96 3kha h SER 88 Ca -0.07 -0.44 -0.01 0.00 -0.84 0.00 0.00 61.79 60.43 3kha h SER 88 Cb 1.47 -0.20 -0.03 0.00 0.14 0.00 0.00 62.40 63.78 3kha h SER 88 CO 0.16 1.00 0.39 -0.33 -1.14 0.00 0.00 176.83 176.91 3kha h GLU 89 N 0.42 0.91 -0.18 3.45 4.39 -1.37 0.33 114.58 122.53 3kha h GLU 89 Ca 0.06 -0.09 0.03 0.00 0.34 0.00 0.00 59.36 59.70 3kha h GLU 89 Cb 0.77 -0.19 -0.06 0.00 -0.10 0.00 0.00 28.75 29.17 3kha h GLU 89 CO 0.06 0.66 -0.51 0.00 -1.16 0.00 0.00 179.01 178.06 3kha h ALA 90 N 1.20 -0.84 -0.51 3.43 0.00 -0.18 0.29 119.26 122.65 3kha h ALA 90 Ca 0.24 -0.04 -0.11 0.00 0.00 0.00 0.00 54.91 55.00 3kha h ALA 90 Cb -0.01 1.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.77 3kha h ALA 90 CO -0.04 -1.04 -0.09 -0.24 0.00 0.00 0.00 179.25 177.84 3kha h VAL 91 N -0.51 1.27 -0.77 0.00 3.04 -0.89 -2.59 116.25 115.80 3kha h VAL 91 Ca 0.04 -1.23 0.14 0.00 -1.01 0.00 0.00 66.70 64.64 3kha h VAL 91 Cb 0.61 1.01 -0.10 0.00 -2.01 0.00 0.00 31.29 30.81 3kha h VAL 91 CO -0.43 0.43 0.32 0.50 -1.01 0.00 0.00 177.57 177.38 3kha h LYS 92 N 0.83 0.45 -0.06 4.17 3.64 0.15 0.94 116.57 126.71 3kha h LYS 92 Ca 0.13 -0.03 -0.12 0.00 -1.27 0.00 0.00 60.65 59.37 3kha h LYS 92 Cb 0.65 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 32.35 3kha h LYS 92 CO 0.04 0.30 -0.50 0.00 -2.27 0.00 0.00 179.45 177.02 3kha h ARG 93 N 0.47 0.15 0.00 1.90 -0.00 -0.06 -2.95 114.38 113.89 3kha h ARG 93 Ca 0.42 -0.08 0.00 0.00 -0.50 0.00 0.00 59.98 59.82 3kha h ARG 93 Cb 0.64 0.01 0.00 0.00 0.00 0.00 0.00 29.97 30.62 3kha h ARG 93 CO -0.40 0.62 -0.56 1.51 0.00 0.00 0.00 179.97 181.13 3kha n ILE 94 N -3.95 0.28 0.00 2.04 3.06 -0.87 -5.12 119.36 114.80 3kha n ILE 94 Ca -0.02 -0.21 0.00 0.00 -2.50 0.00 0.00 62.75 60.02 3kha n ILE 94 Cb 0.53 -0.08 0.00 0.00 0.54 0.00 0.00 39.64 40.64 3kha n ILE 94 CO 0.00 0.00 0.00 0.18 -2.50 0.00 0.00 176.55 174.23