#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 3.04 0.28 0.00 1.51 -0.18 -4.99 117.35 117.02 3kha s TYR 3 Ca 0.00 0.54 0.05 0.00 -1.01 0.00 0.00 57.07 56.65 3kha s TYR 3 Cb 0.00 -3.05 -0.02 0.00 -0.11 0.00 0.00 41.96 38.78 3kha s TYR 3 CO 0.00 -1.22 0.42 -0.06 -1.11 0.00 0.00 175.55 173.58 3kha s PHE 4 N -3.18 3.33 -0.12 2.71 0.08 -0.81 -4.84 117.98 115.17 3kha s PHE 4 Ca 0.58 -0.06 -0.05 0.00 0.12 0.00 0.00 56.93 57.52 3kha s PHE 4 Cb -0.11 -1.75 -0.04 0.00 -0.57 0.00 0.00 43.02 40.55 3kha s PHE 4 CO 0.45 0.25 0.07 -1.17 -0.10 0.00 0.00 175.22 174.72 3kha s LEU 5 N -4.08 3.94 0.05 -0.37 0.20 -1.26 -0.54 118.68 116.63 3kha s LEU 5 Ca 0.38 0.26 -0.02 0.00 0.69 0.00 0.00 54.13 55.44 3kha s LEU 5 Cb -0.09 -1.94 -0.03 0.00 -0.43 0.00 0.00 46.19 43.69 3kha s LEU 5 CO 0.30 0.35 0.00 -0.62 -0.29 0.00 0.00 176.35 176.10 3kha s ASP 6 N -0.71 0.43 -0.05 3.68 2.15 -0.65 -4.94 116.67 116.58 3kha s ASP 6 Ca 0.12 -0.94 0.06 0.00 0.43 0.00 0.00 52.55 52.23 3kha s ASP 6 Cb -0.12 0.22 -0.01 0.00 -0.30 0.00 0.00 42.92 42.71 3kha s ASP 6 CO 0.03 -0.61 -0.24 -0.36 -0.17 0.00 0.00 175.17 173.81 3kha s PHE 7 N -3.85 2.32 0.37 -5.34 0.40 -1.26 -0.76 117.98 109.85 3kha s PHE 7 Ca 0.06 -0.64 -0.28 0.00 -0.60 0.00 0.00 56.93 55.47 3kha s PHE 7 Cb 0.07 -1.52 -0.10 0.00 0.51 0.00 0.00 43.02 41.98 3kha s PHE 7 CO -0.10 -0.18 1.41 0.34 0.70 0.00 0.00 175.22 177.39 3kha s ASP 8 N -0.22 6.44 0.23 1.36 -1.08 0.10 -4.82 116.67 118.68 3kha s ASP 8 Ca -0.01 2.89 -0.11 0.00 -0.52 0.00 0.00 52.55 54.80 3kha s ASP 8 Cb -0.13 -2.66 0.33 0.00 -1.46 0.00 0.00 42.92 39.01 3kha s ASP 8 CO 0.03 -0.78 1.62 -0.33 0.52 0.00 0.00 175.17 176.22 3kha h GLU 9 N 3.04 0.02 0.00 4.34 4.39 -1.94 0.22 114.58 124.66 3kha h GLU 9 Ca -0.50 -0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.20 3kha h GLU 9 Cb 1.24 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.88 3kha h GLU 9 CO 0.64 0.02 0.00 0.00 -1.16 0.00 0.00 179.01 178.51 3kha h ARG 10 N 0.02 0.00 0.00 2.33 3.08 -1.90 -2.35 114.38 115.56 3kha h ARG 10 Ca 0.37 0.00 -0.17 0.00 0.07 0.00 0.00 59.98 60.24 3kha h ARG 10 Cb 0.58 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.61 3kha h ARG 10 CO -0.73 0.00 -1.03 0.00 -1.07 0.00 0.00 179.97 177.15 3kha h ALA 11 N 2.11 0.59 -0.07 0.04 0.00 -1.18 -2.97 119.26 117.78 3kha h ALA 11 Ca 0.00 -0.81 -0.01 0.00 0.00 0.00 0.00 54.91 54.09 3kha h ALA 11 Cb 0.67 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.53 3kha h ALA 11 CO 0.00 1.00 -0.00 1.25 0.00 0.00 0.00 179.25 181.49 3kha h LEU 12 N 0.00 0.13 -0.32 0.00 5.85 -0.57 -0.11 115.31 120.29 3kha h LEU 12 Ca -0.08 -0.32 0.05 0.00 0.84 0.00 0.00 57.88 58.37 3kha h LEU 12 Cb 1.62 -0.03 -0.04 0.00 0.37 0.00 0.00 40.66 42.58 3kha h LEU 12 CO 0.08 0.42 0.05 0.11 -0.34 0.00 0.00 178.44 178.75 3kha h LYS 13 N -0.17 0.15 -0.90 1.25 1.57 -1.57 0.43 116.57 117.33 3kha h LYS 13 Ca 0.02 -0.01 0.13 0.00 -1.87 0.00 0.00 60.65 58.92 3kha h LYS 13 Cb 0.35 -0.03 -0.07 0.00 0.08 0.00 0.00 32.23 32.56 3kha h LYS 13 CO 0.00 0.10 0.58 0.93 -0.57 0.00 0.00 179.45 180.49 3kha h GLU 14 N 0.15 0.75 0.21 3.15 5.08 -1.42 -0.83 114.58 121.66 3kha h GLU 14 Ca 0.15 -0.04 -0.01 0.00 -1.00 0.00 0.00 59.36 58.46 3kha h GLU 14 Cb 0.18 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.26 3kha h GLU 14 CO -0.21 0.49 -0.10 2.35 -1.00 0.00 0.00 179.01 180.54 3kha h TRP 15 N 0.77 -0.26 -0.93 4.33 2.91 0.42 -3.19 115.95 120.01 3kha h TRP 15 Ca 0.45 -0.01 0.10 0.00 1.13 0.00 0.00 58.89 60.56 3kha h TRP 15 Cb 0.63 0.08 -0.12 0.00 -0.51 0.00 0.00 29.16 29.24 3kha h TRP 15 CO -0.00 0.14 -0.51 0.54 -1.03 0.00 0.00 178.44 177.58 3kha n ARG 16 N -4.98 -0.37 -0.03 2.65 3.00 0.14 -2.27 116.66 114.79 3kha n ARG 16 Ca -0.08 1.42 0.00 0.00 -0.01 0.00 0.00 57.85 59.18 3kha n ARG 16 Cb 0.26 -2.09 0.00 0.00 0.00 0.00 0.00 32.46 30.63 3kha n ARG 16 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.63 178.80 3kha n LYS 17 N -5.21 0.52 -4.31 5.56 4.81 -0.34 -4.82 118.16 114.36 3kha n LYS 17 Ca 0.04 0.00 -0.30 0.00 -0.87 0.00 0.00 58.31 57.18 3kha n LYS 17 Cb 0.27 -1.24 -0.11 0.00 0.02 0.00 0.00 35.03 33.98 3kha n LYS 17 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 3kha s LEU 18 N 0.00 2.92 0.37 3.14 1.02 -0.96 -5.03 118.68 120.14 3kha s LEU 18 Ca 0.00 -0.41 -0.25 0.00 0.02 0.00 0.00 54.13 53.49 3kha s LEU 18 Cb 0.00 -1.73 -0.13 0.00 0.02 0.00 0.00 46.19 44.35 3kha s LEU 18 CO 0.00 0.20 0.78 0.61 0.02 0.00 0.00 176.35 177.95 3kha n GLY 19 N 0.89 -0.88 0.32 -3.19 0.00 -1.26 -4.85 105.19 96.22 3kha n GLY 19 Ca -0.14 0.17 -0.04 0.00 0.00 0.00 0.00 46.02 46.00 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 1.30 0.97 -0.25 1.61 0.02 -1.98 -2.49 113.55 112.73 3kha h SER 20 Ca -0.40 -0.05 -0.05 0.00 -0.84 0.00 0.00 61.79 60.45 3kha h SER 20 Cb 1.37 -0.24 -0.01 0.00 0.14 0.00 0.00 62.40 63.66 3kha h SER 20 CO 0.56 0.73 -0.05 0.71 -1.14 0.00 0.00 176.83 177.64 3kha h THR 21 N 1.12 1.28 -0.44 -2.27 1.35 -2.00 -2.31 112.91 109.64 3kha h THR 21 Ca 0.30 -1.05 0.08 0.00 -0.55 0.00 0.00 66.41 65.19 3kha h THR 21 Cb -0.07 1.46 -0.07 0.00 -1.73 0.00 0.00 68.15 67.74 3kha h THR 21 CO -0.06 0.33 0.05 0.58 -0.25 0.00 0.00 175.52 176.17 3kha h VAL 22 N 0.22 0.72 -0.67 6.82 2.07 -1.90 -1.55 116.25 121.96 3kha h VAL 22 Ca 0.06 -0.06 0.11 0.00 0.82 0.00 0.00 66.70 67.63 3kha h VAL 22 Cb 0.51 0.53 -0.08 0.00 -1.52 0.00 0.00 31.29 30.74 3kha h VAL 22 CO 0.02 0.03 0.27 -0.09 0.02 0.00 0.00 177.57 177.82 3kha h ARG 23 N 0.17 0.44 -0.01 1.57 9.65 -1.20 0.64 114.38 125.63 3kha h ARG 23 Ca 0.22 -0.03 -0.07 0.00 -1.10 0.00 0.00 59.98 59.00 3kha h ARG 23 Cb 0.29 -0.10 -0.01 0.00 -1.39 0.00 0.00 29.97 28.77 3kha h ARG 23 CO -0.32 0.29 -0.32 0.93 2.80 0.00 0.00 179.97 183.35 3kha h GLU 24 N 0.45 0.01 0.22 0.20 4.39 -0.76 0.74 114.58 119.84 3kha h GLU 24 Ca 0.35 -0.00 -0.01 0.00 0.34 0.00 0.00 59.36 60.03 3kha h GLU 24 Cb 0.45 -0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.10 3kha h GLU 24 CO -0.33 0.34 -0.10 1.96 -1.16 0.00 0.00 179.01 179.71 3kha h GLN 25 N 0.01 -0.28 -0.90 2.33 4.20 -0.17 -3.13 115.11 117.16 3kha h GLN 25 Ca -0.00 0.02 0.09 0.00 0.06 0.00 0.00 58.65 58.81 3kha h GLN 25 Cb 0.58 0.06 -0.07 0.00 0.30 0.00 0.00 27.48 28.35 3kha h GLN 25 CO 0.04 -0.13 0.55 -0.07 -0.67 0.00 0.00 178.83 178.56 3kha h LEU 26 N -1.06 0.84 -0.61 1.46 3.38 -0.95 -0.16 115.31 118.21 3kha h LEU 26 Ca -0.03 0.03 0.12 0.00 0.09 0.00 0.00 57.88 58.09 3kha h LEU 26 Cb 0.29 -0.14 -0.12 0.00 0.09 0.00 0.00 40.66 40.78 3kha h LEU 26 CO 0.05 0.50 -0.16 0.50 0.09 0.00 0.00 178.44 179.42 3kha h LYS 27 N 0.95 -0.01 -0.38 1.13 3.64 -0.95 0.74 116.57 121.70 3kha h LYS 27 Ca 0.42 0.00 0.06 0.00 -1.27 0.00 0.00 60.65 59.86 3kha h LYS 27 Cb 0.30 0.00 -0.06 0.00 -0.41 0.00 0.00 32.23 32.07 3kha h LYS 27 CO -0.22 -0.01 0.03 -0.22 -2.27 0.00 0.00 179.45 176.77 3kha h LYS 28 N -0.01 0.14 -0.07 1.90 3.64 -0.97 -1.19 116.57 120.01 3kha h LYS 28 Ca 0.29 -0.01 -0.11 0.00 -1.27 0.00 0.00 60.65 59.55 3kha h LYS 28 Cb 0.45 -0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 32.23 3kha h LYS 28 CO -0.63 0.09 -0.46 0.87 -2.27 0.00 0.00 179.45 177.05 3kha h LYS 29 N 0.14 0.17 0.00 1.90 1.57 -1.08 -3.10 116.57 116.17 3kha h LYS 29 Ca 0.18 -0.09 -0.00 0.00 -1.87 0.00 0.00 60.65 58.87 3kha h LYS 29 Cb 0.24 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.56 3kha h LYS 29 CO -0.28 0.60 -0.00 -0.07 -0.57 0.00 0.00 179.45 179.13 3kha h LEU 30 N 0.14 -0.01 -1.65 2.94 3.38 -0.10 -1.76 115.31 118.26 3kha h LEU 30 Ca 0.01 -0.19 -0.01 0.00 0.09 0.00 0.00 57.88 57.77 3kha h LEU 30 Cb 0.87 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.61 3kha h LEU 30 CO 0.07 0.19 0.06 0.58 0.09 0.00 0.00 178.44 179.43 3kha h VAL 31 N -0.20 1.10 -0.00 1.22 2.07 -1.25 -1.32 116.25 117.86 3kha h VAL 31 Ca -0.00 -0.33 -0.00 0.00 0.82 0.00 0.00 66.70 67.19 3kha h VAL 31 Cb 0.20 0.88 -0.00 0.00 -1.52 0.00 0.00 31.29 30.85 3kha h VAL 31 CO 0.00 0.12 -0.00 -0.08 0.02 0.00 0.00 177.57 177.63 3kha h GLU 32 N 0.29 0.00 -0.81 1.57 4.57 -1.50 -3.15 114.58 115.55 3kha h GLU 32 Ca 0.07 -0.00 0.20 0.00 -1.18 0.00 0.00 59.36 58.45 3kha h GLU 32 Cb 0.10 -0.00 -0.14 0.00 -0.16 0.00 0.00 28.75 28.55 3kha h GLU 32 CO -0.01 0.42 0.11 0.28 -1.18 0.00 0.00 179.01 178.64 3kha h VAL 33 N -0.41 0.33 -0.93 0.32 2.07 -0.34 0.57 116.25 117.86 3kha h VAL 33 Ca 0.00 -0.05 0.17 0.00 0.82 0.00 0.00 66.70 67.64 3kha h VAL 33 Cb 0.42 0.16 -0.08 0.00 -1.52 0.00 0.00 31.29 30.27 3kha h VAL 33 CO 0.00 0.03 0.60 -0.07 0.02 0.00 0.00 177.57 178.15 3kha h LEU 34 N 0.16 0.64 -0.19 2.57 3.38 -1.28 0.34 115.31 120.92 3kha h LEU 34 Ca 0.47 0.06 -0.05 0.00 0.09 0.00 0.00 57.88 58.45 3kha h LEU 34 Cb 0.89 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 41.57 3kha h LEU 34 CO -0.66 0.28 -0.07 -0.33 0.09 0.00 0.00 178.44 177.76 3kha h GLU 35 N 0.65 0.38 -2.47 1.13 4.39 -0.94 -0.45 114.58 117.28 3kha h GLU 35 Ca 0.49 -0.16 -0.44 0.00 0.34 0.00 0.00 59.36 59.59 3kha h GLU 35 Cb 0.88 -0.02 -0.37 0.00 -0.10 0.00 0.00 28.75 29.15 3kha h GLU 35 CO -0.25 0.66 -0.72 0.45 -1.16 0.00 0.00 179.01 177.99 3kha s SER 36 N -6.01 2.62 0.18 1.42 0.15 -0.40 -4.60 113.70 107.05 3kha s SER 36 Ca -0.14 -1.16 0.08 0.00 0.70 0.00 0.00 55.95 55.44 3kha s SER 36 Cb 0.06 0.04 -0.00 0.00 -1.71 0.00 0.00 66.02 64.41 3kha s SER 36 CO 0.75 -0.40 1.40 -0.65 1.20 0.00 0.00 173.24 175.54 3kha h PRO 37 N 8.17 0.00 -4.45 5.44 0.11 -0.62 -3.40 132.00 137.25 3kha h PRO 37 Ca -0.14 0.00 -0.75 0.00 0.11 0.00 0.00 66.00 65.22 3kha h PRO 37 Cb 1.04 0.00 -0.20 0.00 0.11 0.00 0.00 31.00 31.95 3kha h PRO 37 CO 0.37 0.85 1.17 0.54 -0.21 0.00 0.00 178.00 180.73 3kha n ARG 38 N -3.51 3.42 -3.34 1.05 1.74 -1.26 -4.92 116.66 109.85 3kha n ARG 38 Ca -0.00 -3.98 -0.44 0.00 -0.77 0.00 0.00 57.85 52.65 3kha n ARG 38 Cb 0.82 -2.93 -0.07 0.00 -1.02 0.00 0.00 32.46 29.26 3kha n ARG 38 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 3kha s ILE 39 N 0.87 5.16 0.52 0.55 1.01 -1.26 -4.95 121.20 123.09 3kha s ILE 39 Ca 0.40 -0.95 0.20 0.00 0.00 0.00 0.00 60.65 60.31 3kha s ILE 39 Cb -0.04 -4.17 0.28 0.00 0.01 0.00 0.00 42.46 38.54 3kha s ILE 39 CO -0.01 -0.63 2.14 -0.33 0.00 0.00 0.00 174.94 176.10 3kha h GLU 40 N 8.81 0.00 -1.01 2.79 5.08 -1.97 0.22 114.58 128.50 3kha h GLU 40 Ca -0.28 0.00 0.31 0.00 -1.00 0.00 0.00 59.36 58.38 3kha h GLU 40 Cb 1.11 0.00 -0.14 0.00 0.50 0.00 0.00 28.75 30.22 3kha h GLU 40 CO 0.90 0.05 0.59 0.00 -1.00 0.00 0.00 179.01 179.55 3kha h ALA 41 N 1.95 1.96 -0.38 3.43 0.00 -2.01 -2.14 119.26 122.07 3kha h ALA 41 Ca -0.00 0.17 0.00 0.00 0.00 0.00 0.00 54.91 55.08 3kha h ALA 41 Cb 0.09 0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.00 3kha h ALA 41 CO 0.01 -0.54 0.00 0.09 0.00 0.00 0.00 179.25 178.81 3kha n ASN 42 N -4.99 3.02 -4.77 0.00 3.02 0.75 -5.01 115.26 107.29 3kha n ASN 42 Ca 0.31 -1.94 -0.41 0.00 -0.03 0.00 0.00 54.58 52.51 3kha n ASN 42 Cb 0.94 -0.25 -0.00 0.00 -0.61 0.00 0.00 39.78 39.86 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 0.78 2.70 -3.09 3.52 4.81 -0.81 -1.93 118.16 124.14 3kha n LYS 43 Ca 0.14 0.95 -0.40 0.00 -0.87 0.00 0.00 58.31 58.13 3kha n LYS 43 Cb 0.45 -2.70 -0.05 0.00 0.02 0.00 0.00 35.03 32.75 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 -1.65 4.19 0.71 3.14 1.43 -0.53 -4.89 118.68 121.07 3kha s LEU 44 Ca 0.56 0.94 -0.16 0.00 -1.03 0.00 0.00 54.13 54.44 3kha s LEU 44 Cb -0.48 -2.95 0.03 0.00 0.03 0.00 0.00 46.19 42.81 3kha s LEU 44 CO 0.60 -0.25 1.22 -0.13 0.23 0.00 0.00 176.35 178.02 3kha s ARG 45 N 1.67 2.27 0.00 1.70 1.81 -1.26 -4.64 118.95 120.50 3kha s ARG 45 Ca 0.31 1.81 0.00 0.00 -1.72 0.00 0.00 55.73 56.13 3kha s ARG 45 Cb -0.16 -1.84 0.00 0.00 -0.45 0.00 0.00 34.95 32.50 3kha s ARG 45 CO 0.12 -1.75 0.00 0.41 -0.68 0.00 0.00 175.30 173.40 3kha n GLY 46 N 0.47 0.56 3.72 -3.53 0.00 -1.26 -5.02 105.19 100.13 3kha n GLY 46 Ca 0.14 -1.60 -0.38 0.00 0.00 0.00 0.00 46.02 44.18 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 1.36 -0.26 1.61 2.81 -1.26 -4.97 117.12 116.42 3kha n MET 47 Ca 0.00 0.52 0.06 0.00 -1.81 0.00 0.00 57.70 56.47 3kha n MET 47 Cb 0.00 -2.51 0.18 0.00 -0.71 0.00 0.00 33.22 30.17 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 0.95 0.16 -0.06 0.03 0.11 -1.95 -3.36 132.00 127.88 3kha h PRO 48 Ca -0.51 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.59 3kha h PRO 48 Cb 1.33 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.40 3kha h PRO 48 CO 0.55 0.11 0.00 -0.25 -0.21 0.00 0.00 178.00 178.19 3kha n ASP 49 N -5.27 2.19 -4.73 -2.05 8.00 -1.26 -4.99 116.55 108.44 3kha n ASP 49 Ca 0.14 -2.09 -0.38 0.00 0.71 0.00 0.00 54.79 53.17 3kha n ASP 49 Cb 0.49 -0.07 -0.06 0.00 -0.02 0.00 0.00 41.12 41.46 3kha n ASP 49 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3kha s TYR 51 N 0.47 1.79 -0.00 0.00 1.51 0.36 -1.45 117.35 120.04 3kha s TYR 51 Ca 0.29 -1.09 -0.02 0.00 -1.01 0.00 0.00 57.07 55.24 3kha s TYR 51 Cb -0.16 -1.46 -0.00 0.00 -0.11 0.00 0.00 41.96 40.23 3kha s TYR 51 CO 0.13 0.04 0.04 -1.59 -1.11 0.00 0.00 175.55 173.06 3kha s LYS 52 N -3.83 0.21 -0.11 -0.62 -2.85 -0.82 -1.25 119.74 110.48 3kha s LYS 52 Ca 0.09 -0.23 -0.01 0.00 -1.00 0.00 0.00 55.97 54.81 3kha s LYS 52 Cb 0.01 0.08 -0.03 0.00 -2.06 0.00 0.00 37.83 35.84 3kha s LYS 52 CO 0.05 -0.04 -0.07 0.42 0.10 0.00 0.00 175.35 175.82 3kha s ILE 53 N -0.69 3.66 -0.13 3.79 1.01 0.28 -4.81 121.20 124.31 3kha s ILE 53 Ca -0.08 -0.46 0.02 0.00 0.00 0.00 0.00 60.65 60.13 3kha s ILE 53 Cb -0.05 -2.55 0.00 0.00 0.01 0.00 0.00 42.46 39.88 3kha s ILE 53 CO -0.00 0.55 -0.20 -0.54 0.00 0.00 0.00 174.94 174.74 3kha s LYS 54 N -0.18 3.10 -0.58 2.79 1.02 -1.26 -0.17 119.74 124.46 3kha s LYS 54 Ca 0.02 -0.82 -0.19 0.00 0.02 0.00 0.00 55.97 55.00 3kha s LYS 54 Cb -0.13 -2.45 0.10 0.00 -0.52 0.00 0.00 37.83 34.83 3kha s LYS 54 CO 0.03 0.07 0.69 -0.51 -0.92 0.00 0.00 175.35 174.70 3kha s LEU 55 N 0.64 5.37 0.31 3.17 1.43 -0.19 -4.94 118.68 124.46 3kha s LEU 55 Ca -0.10 -1.39 0.16 0.00 -1.03 0.00 0.00 54.13 51.76 3kha s LEU 55 Cb -0.16 -2.31 0.40 0.00 0.03 0.00 0.00 46.19 44.15 3kha s LEU 55 CO 0.02 -1.08 1.60 0.08 0.23 0.00 0.00 176.35 177.20 3kha h ARG 56 N 9.16 0.00 0.00 1.70 -0.00 -1.98 -2.29 114.38 120.97 3kha h ARG 56 Ca -0.29 0.00 0.00 0.00 -0.00 0.00 0.00 59.98 59.69 3kha h ARG 56 Cb 1.09 0.00 0.00 0.00 -0.00 0.00 0.00 29.97 31.06 3kha h ARG 56 CO 1.09 0.50 0.00 0.43 -0.00 0.00 0.00 179.97 181.98 3kha n SER 57 N -3.47 0.00 0.00 0.08 7.64 -1.26 -4.37 113.62 112.24 3kha n SER 57 Ca 0.00 0.41 0.03 0.00 1.01 0.00 0.00 58.87 60.32 3kha n SER 57 Cb 0.62 -0.33 0.15 0.00 -1.01 0.00 0.00 64.21 63.64 3kha n SER 57 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 3kha n SER 58 N -1.49 0.00 -0.51 6.43 7.64 -1.24 -4.81 113.62 119.64 3kha n SER 58 Ca 0.00 0.05 -0.06 0.00 1.01 0.00 0.00 58.87 59.87 3kha n SER 58 Cb 0.00 -0.17 -0.02 0.00 -1.01 0.00 0.00 64.21 63.02 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 -0.76 0.56 3.73 0.23 0.00 -0.88 -4.96 105.19 103.12 3kha n GLY 59 Ca 0.03 -0.75 -0.32 0.00 0.00 0.00 0.00 46.02 44.99 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 -2.24 3.16 0.03 1.61 1.51 -1.13 -1.60 117.35 118.70 3kha s TYR 60 Ca 0.00 0.11 0.08 0.00 -1.01 0.00 0.00 57.07 56.25 3kha s TYR 60 Cb 0.00 -1.67 -0.02 0.00 -0.11 0.00 0.00 41.96 40.15 3kha s TYR 60 CO 0.00 0.50 -0.23 1.03 -1.11 0.00 0.00 175.55 175.75 3kha s ARG 61 N -1.84 1.61 -0.06 -0.62 1.81 0.88 -1.02 118.95 119.70 3kha s ARG 61 Ca 0.23 -0.95 0.01 0.00 -1.72 0.00 0.00 55.73 53.30 3kha s ARG 61 Cb -0.12 -1.70 0.02 0.00 -0.45 0.00 0.00 34.95 32.71 3kha s ARG 61 CO 0.14 0.44 -0.08 -1.17 -0.68 0.00 0.00 175.30 173.96 3kha s LEU 62 N -1.02 1.41 -0.17 2.53 0.20 0.75 0.40 118.68 122.78 3kha s LEU 62 Ca 0.09 -0.22 -0.07 0.00 0.69 0.00 0.00 54.13 54.62 3kha s LEU 62 Cb -0.09 -0.66 -0.04 0.00 -0.43 0.00 0.00 46.19 44.98 3kha s LEU 62 CO 0.01 -0.03 0.04 -0.69 -0.29 0.00 0.00 176.35 175.39 3kha s VAL 63 N 0.95 4.61 0.15 1.68 1.01 0.11 0.99 120.40 129.89 3kha s VAL 63 Ca -0.10 -0.10 0.06 0.00 0.00 0.00 0.00 61.98 61.84 3kha s VAL 63 Cb -0.15 -3.06 -0.04 0.00 0.00 0.00 0.00 36.38 33.13 3kha s VAL 63 CO 0.00 0.47 -0.13 -0.72 0.00 0.00 0.00 175.10 174.73 3kha s TYR 64 N 0.31 1.43 -0.11 5.22 -0.85 -0.38 -1.69 117.35 121.29 3kha s TYR 64 Ca 0.02 -0.62 0.02 0.00 -0.52 0.00 0.00 57.07 55.97 3kha s TYR 64 Cb -0.13 -0.72 -0.01 0.00 0.38 0.00 0.00 41.96 41.48 3kha s TYR 64 CO 0.01 0.17 -0.18 -1.14 -1.52 0.00 0.00 175.55 172.90 3kha s GLN 65 N -3.22 3.12 -0.27 -3.49 0.74 0.13 -0.48 119.66 116.19 3kha s GLN 65 Ca 0.14 -0.77 -0.18 0.00 0.05 0.00 0.00 55.36 54.61 3kha s GLN 65 Cb -0.02 -2.46 -0.03 0.00 1.10 0.00 0.00 33.01 31.60 3kha s GLN 65 CO 0.03 0.26 0.52 0.08 -0.55 0.00 0.00 175.29 175.63 3kha s VAL 66 N 0.19 5.06 -0.72 1.34 1.01 -0.55 0.15 120.40 126.89 3kha s VAL 66 Ca -0.11 0.85 0.02 0.00 0.00 0.00 0.00 61.98 62.74 3kha s VAL 66 Cb -0.16 -3.84 0.18 0.00 0.00 0.00 0.00 36.38 32.56 3kha s VAL 66 CO 0.06 0.06 0.53 -0.63 0.00 0.00 0.00 175.10 175.13 3kha s ILE 67 N 2.32 3.33 0.35 2.22 1.01 -0.34 -4.86 121.20 125.23 3kha s ILE 67 Ca 0.21 -3.90 0.12 0.00 0.00 0.00 0.00 60.65 57.08 3kha s ILE 67 Cb -0.16 -3.16 0.34 0.00 0.01 0.00 0.00 42.46 39.49 3kha s ILE 67 CO 0.09 -0.98 1.78 0.44 0.00 0.00 0.00 174.94 176.27 3kha h ASP 68 N 5.88 0.62 -0.81 3.58 5.19 -1.95 -1.07 116.42 127.86 3kha h ASP 68 Ca 0.10 0.09 0.04 0.00 -0.62 0.00 0.00 57.03 56.64 3kha h ASP 68 Cb 0.81 -0.02 -0.05 0.00 0.18 0.00 0.00 39.33 40.25 3kha h ASP 68 CO 0.75 0.18 0.51 1.05 -3.12 0.00 0.00 179.24 178.62 3kha h GLU 69 N 0.58 0.96 -0.03 3.56 4.11 -1.95 -1.15 114.58 120.65 3kha h GLU 69 Ca 0.58 -0.06 0.00 0.00 0.07 0.00 0.00 59.36 59.95 3kha h GLU 69 Cb 1.16 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 30.19 3kha h GLU 69 CO -0.34 0.63 0.00 1.63 0.07 0.00 0.00 179.01 181.00 3kha n LYS 70 N -4.60 2.05 -3.92 1.06 5.02 -0.65 -4.96 118.16 112.15 3kha n LYS 70 Ca 0.10 -1.53 -0.26 0.00 -2.02 0.00 0.00 58.31 54.61 3kha n LYS 70 Cb 0.11 -1.47 -0.01 0.00 -0.02 0.00 0.00 35.03 33.65 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 0.85 -3.11 -4.85 -0.18 0.31 -0.44 -4.90 118.33 106.01 3kha n VAL 71 Ca 0.16 -0.42 -0.26 0.00 -0.01 0.00 0.00 64.34 63.81 3kha n VAL 71 Cb 0.49 -2.82 -0.15 0.00 -0.91 0.00 0.00 33.84 30.45 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 -3.79 1.64 -0.33 2.52 0.11 -1.14 -1.92 120.40 117.50 3kha s VAL 72 Ca 0.11 -1.02 -0.13 0.00 -2.93 0.00 0.00 61.98 58.02 3kha s VAL 72 Cb -0.06 -1.39 -0.02 0.00 -1.53 0.00 0.00 36.38 33.37 3kha s VAL 72 CO 0.87 0.35 0.27 -0.69 -3.33 0.00 0.00 175.10 172.57 3kha s VAL 73 N -0.62 5.26 -0.31 2.04 1.01 0.30 -1.20 120.40 126.88 3kha s VAL 73 Ca 0.08 -0.08 -0.07 0.00 0.00 0.00 0.00 61.98 61.90 3kha s VAL 73 Cb -0.08 -3.72 0.02 0.00 0.00 0.00 0.00 36.38 32.59 3kha s VAL 73 CO 0.00 0.01 0.10 0.12 0.00 0.00 0.00 175.10 175.33 3kha s PHE 74 N 1.81 3.18 -0.34 5.22 5.36 0.12 -1.64 117.98 131.70 3kha s PHE 74 Ca 0.08 -1.04 -0.29 0.00 -0.96 0.00 0.00 56.93 54.72 3kha s PHE 74 Cb -0.17 -2.28 0.02 0.00 -0.34 0.00 0.00 43.02 40.24 3kha s PHE 74 CO 0.11 -0.61 1.10 0.08 -1.46 0.00 0.00 175.22 174.44 3kha s VAL 75 N 1.49 4.44 -0.13 3.12 1.01 0.06 0.20 120.40 130.60 3kha s VAL 75 Ca 0.02 1.64 0.20 0.00 0.00 0.00 0.00 61.98 63.83 3kha s VAL 75 Cb -0.18 -4.43 -0.29 0.00 0.00 0.00 0.00 36.38 31.48 3kha s VAL 75 CO 0.03 -0.56 0.24 2.30 0.00 0.00 0.00 175.10 177.11 3kha n ILE 76 N 6.04 0.80 -3.64 2.22 -5.35 -0.68 0.00 119.36 118.75 3kha n ILE 76 Ca 0.12 -0.71 -0.07 0.00 -0.27 0.00 0.00 62.75 61.82 3kha n ILE 76 Cb 0.47 -0.27 -0.07 0.00 -1.74 0.00 0.00 39.64 38.04 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 -5.08 -0.73 -0.03 7.28 0.15 -1.16 -4.06 113.70 110.07 3kha s SER 77 Ca -0.09 1.24 0.01 0.00 0.70 0.00 0.00 55.95 57.80 3kha s SER 77 Cb 0.09 1.29 0.02 0.00 -1.71 0.00 0.00 66.02 65.72 3kha s SER 77 CO 0.86 -0.20 -0.02 0.54 1.20 0.00 0.00 173.24 175.62 3kha s VAL 78 N 1.14 0.29 -0.26 4.45 0.11 -1.26 0.05 120.40 124.92 3kha s VAL 78 Ca -0.06 0.00 -0.21 0.00 -2.93 0.00 0.00 61.98 58.79 3kha s VAL 78 Cb -0.05 -0.35 0.07 0.00 -1.53 0.00 0.00 36.38 34.52 3kha s VAL 78 CO -0.13 0.16 0.68 -0.83 -3.33 0.00 0.00 175.10 171.65 3kha s GLY 79 N 0.89 -0.55 0.13 6.54 0.00 0.16 -4.83 107.32 109.66 3kha s GLY 79 Ca -0.10 2.10 -0.33 0.00 0.00 0.00 0.00 44.72 46.40 3kha s GLY 79 CO -0.01 1.94 1.73 1.17 0.00 0.00 0.00 173.10 177.93 3kha n LYS 80 N 3.33 2.50 -2.79 2.90 3.00 -1.26 -0.09 118.16 125.75 3kha n LYS 80 Ca -0.16 0.90 0.03 0.00 -0.00 0.00 0.00 58.31 59.08 3kha n LYS 80 Cb 0.57 -2.74 0.01 0.00 0.00 0.00 0.00 35.03 32.86 3kha n LYS 80 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 3kha s ALA 81 N 1.94 -4.65 0.04 3.14 0.00 -0.63 -4.87 121.76 116.74 3kha s ALA 81 Ca 0.81 1.42 -0.29 0.00 0.00 0.00 0.00 51.96 53.90 3kha s ALA 81 Cb -0.58 -3.02 -0.17 0.00 0.00 0.00 0.00 23.12 19.34 3kha s ALA 81 CO 0.38 -2.46 1.42 1.49 0.00 0.00 0.00 175.76 176.59 3kha h GLU 82 N 5.57 -0.68 -6.29 0.00 4.57 -1.91 -3.40 114.58 112.44 3kha h GLU 82 Ca -0.06 0.05 -0.54 0.00 -1.18 0.00 0.00 59.36 57.62 3kha h GLU 82 Cb 1.23 0.15 -0.00 0.00 -0.16 0.00 0.00 28.75 29.97 3kha h GLU 82 CO -0.11 -0.39 1.09 0.50 -1.18 0.00 0.00 179.01 178.93 3kha s ARG 83 N -5.39 4.18 -0.96 1.92 3.52 -1.26 -4.89 118.95 116.07 3kha s ARG 83 Ca -0.16 2.25 -0.24 0.00 -0.13 0.00 0.00 55.73 57.46 3kha s ARG 83 Cb 0.03 -3.97 0.00 0.00 -1.56 0.00 0.00 34.95 29.45 3kha s ARG 83 CO 0.57 -0.85 1.70 -1.54 -0.81 0.00 0.00 175.30 174.37 3kha s SER 84 N 3.38 5.82 0.00 -2.12 1.04 -1.26 -4.57 113.70 115.99 3kha s SER 84 Ca 0.75 -1.06 0.00 0.00 0.48 0.00 0.00 55.95 56.12 3kha s SER 84 Cb -0.35 -2.56 0.00 0.00 0.10 0.00 0.00 66.02 63.20 3kha s SER 84 CO 0.31 -2.13 0.10 1.21 0.98 0.00 0.00 173.24 173.71 3kha n GLU 85 N 8.87 5.29 0.23 4.02 2.13 -1.26 -4.38 120.64 135.54 3kha n GLU 85 Ca 0.37 -0.10 0.12 0.00 0.66 0.00 0.00 57.16 58.21 3kha n GLU 85 Cb 0.49 -0.59 0.72 0.00 0.27 0.00 0.00 31.44 32.33 3kha n GLU 85 CO 0.00 0.00 0.00 0.28 -0.41 0.00 0.00 177.13 177.00 3kha h VAL 86 N 0.00 0.82 0.12 6.31 2.07 -1.89 -2.67 116.25 121.01 3kha h VAL 86 Ca 0.00 0.00 -0.27 0.00 0.82 0.00 0.00 66.70 67.25 3kha h VAL 86 Cb 0.00 0.95 0.01 0.00 -1.52 0.00 0.00 31.29 30.73 3kha h VAL 86 CO 0.00 0.00 -1.21 1.88 0.02 0.00 0.00 177.57 178.26 3kha h TYR 87 N 0.00 0.54 -0.28 1.57 0.99 -1.96 -1.96 116.97 115.87 3kha h TYR 87 Ca 0.04 -0.38 -0.11 0.00 2.00 0.00 0.00 58.73 60.29 3kha h TYR 87 Cb 0.17 -0.03 -0.01 0.00 1.00 0.00 0.00 36.73 37.86 3kha h TYR 87 CO 0.00 1.27 -0.27 0.77 -0.00 0.00 0.00 178.16 179.93 3kha h SER 88 N 0.10 0.56 -0.07 3.88 0.02 -1.72 -2.57 113.55 113.75 3kha h SER 88 Ca -0.13 -0.20 -0.06 0.00 -0.84 0.00 0.00 61.79 60.56 3kha h SER 88 Cb 1.92 -0.15 0.00 0.00 0.14 0.00 0.00 62.40 64.30 3kha h SER 88 CO 0.20 0.82 -0.18 -0.33 -1.14 0.00 0.00 176.83 176.20 3kha h GLU 89 N 0.48 0.25 -0.52 3.45 4.39 -1.51 -2.60 114.58 118.52 3kha h GLU 89 Ca 0.07 -0.17 0.10 0.00 0.34 0.00 0.00 59.36 59.69 3kha h GLU 89 Cb 0.72 0.03 -0.08 0.00 -0.10 0.00 0.00 28.75 29.32 3kha h GLU 89 CO 0.06 0.78 0.04 0.00 -1.16 0.00 0.00 179.01 178.72 3kha h ALA 90 N 0.47 0.53 -0.54 3.43 0.00 -1.28 0.25 119.26 122.13 3kha h ALA 90 Ca -0.00 0.14 -0.08 0.00 0.00 0.00 0.00 54.91 54.97 3kha h ALA 90 Cb 0.78 0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.77 3kha h ALA 90 CO 0.04 -0.36 0.02 -0.24 0.00 0.00 0.00 179.25 178.71 3kha h VAL 91 N 0.16 1.25 -0.43 0.00 3.04 -1.49 -1.88 116.25 116.90 3kha h VAL 91 Ca 0.27 -1.03 -0.09 0.00 -1.01 0.00 0.00 66.70 64.83 3kha h VAL 91 Cb 0.39 0.82 -0.02 0.00 -2.01 0.00 0.00 31.29 30.47 3kha h VAL 91 CO -0.40 0.37 -0.08 0.50 -1.01 0.00 0.00 177.57 176.94 3kha h LYS 92 N 0.83 0.76 -0.21 4.17 3.64 -0.89 -0.66 116.57 124.22 3kha h LYS 92 Ca 0.16 -0.24 -0.15 0.00 -1.27 0.00 0.00 60.65 59.15 3kha h LYS 92 Cb 0.47 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.21 3kha h LYS 92 CO 0.02 0.82 -0.50 0.00 -2.27 0.00 0.00 179.45 177.52 3kha h ARG 93 N 0.69 0.56 0.00 1.90 -0.00 -0.06 -3.10 114.38 114.38 3kha h ARG 93 Ca 0.12 -0.33 0.00 0.00 -0.50 0.00 0.00 59.98 59.27 3kha h ARG 93 Cb 0.55 0.03 0.00 0.00 0.00 0.00 0.00 29.97 30.55 3kha h ARG 93 CO 0.03 0.94 -0.44 -0.84 0.00 0.00 0.00 179.97 179.66 3kha h ILE 94 N 0.44 0.00 0.00 2.04 3.07 -1.24 -3.51 117.51 118.31 3kha h ILE 94 Ca 0.02 -0.85 0.00 0.00 1.55 0.00 0.00 64.86 65.58 3kha h ILE 94 Cb 1.03 1.62 0.00 0.00 -0.27 0.00 0.00 36.82 39.20 3kha h ILE 94 CO 0.10 0.00 0.00 0.18 -1.05 0.00 0.00 178.15 177.38