#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xye s LEU 2 N 0.00 4.28 0.30 3.17 1.43 -1.26 -5.08 118.68 121.52 1xye s LEU 2 Ca 0.00 2.03 0.06 0.00 -1.03 0.00 0.00 54.13 55.20 1xye s LEU 2 Cb 0.00 -4.02 -0.02 0.00 0.03 0.00 0.00 46.19 42.18 1xye s LEU 2 CO 0.00 -0.30 0.39 -0.94 0.23 0.00 0.00 176.35 175.73 1xye s SER 3 N -1.43 5.97 0.24 2.29 1.04 -1.26 -4.97 113.70 115.58 1xye s SER 3 Ca 0.53 -0.15 -0.05 0.00 0.48 0.00 0.00 55.95 56.77 1xye s SER 3 Cb -0.23 -1.42 0.46 0.00 0.10 0.00 0.00 66.02 64.93 1xye s SER 3 CO 0.29 -0.27 1.70 -0.65 0.98 0.00 0.00 173.24 175.30 1xye h PRO 4 N 1.07 0.33 -0.69 4.02 0.11 -2.00 0.25 132.00 135.09 1xye h PRO 4 Ca -0.48 -0.02 -0.01 0.00 0.11 0.00 0.00 66.00 65.60 1xye h PRO 4 Cb 1.25 -0.07 -0.03 0.00 0.11 0.00 0.00 31.00 32.25 1xye h PRO 4 CO 0.57 0.22 0.39 0.00 -0.21 0.00 0.00 178.00 178.96 1xye h ALA 5 N 1.58 0.88 -0.45 -0.75 0.00 -2.00 -1.87 119.26 116.65 1xye h ALA 5 Ca 0.41 -0.10 0.04 0.00 0.00 0.00 0.00 54.91 55.26 1xye h ALA 5 Cb 0.67 -0.28 -0.04 0.00 0.00 0.00 0.00 17.79 18.15 1xye h ALA 5 CO -0.46 0.38 0.21 -0.44 0.00 0.00 0.00 179.25 178.95 1xye h ASP 6 N 0.94 0.29 -0.26 0.00 3.32 -0.95 -1.95 116.42 117.80 1xye h ASP 6 Ca 0.24 0.03 -0.04 0.00 0.02 0.00 0.00 57.03 57.28 1xye h ASP 6 Cb 0.02 -0.02 -0.02 0.00 0.22 0.00 0.00 39.33 39.53 1xye h ASP 6 CO -0.04 0.21 0.04 0.11 -1.72 0.00 0.00 179.24 177.84 1xye h LYS 7 N 0.42 0.54 -0.29 3.56 1.57 -0.73 -0.04 116.57 121.60 1xye h LYS 7 Ca 0.20 -0.10 -0.06 0.00 -1.87 0.00 0.00 60.65 58.81 1xye h LYS 7 Cb 0.13 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.34 1xye h LYS 7 CO -0.15 0.54 -0.07 1.15 -0.57 0.00 0.00 179.45 180.35 1xye h THR 8 N 0.53 1.28 -0.68 -0.16 2.02 -0.95 -0.84 112.91 114.11 1xye h THR 8 Ca 0.12 -1.10 -0.07 0.00 0.77 0.00 0.00 66.41 66.13 1xye h THR 8 Cb 0.28 1.39 -0.03 0.00 -1.74 0.00 0.00 68.15 68.06 1xye h THR 8 CO 0.00 0.35 0.16 0.78 0.37 0.00 0.00 175.52 177.18 1xye h ASN 9 N 0.33 1.03 -0.27 4.18 -0.26 -0.93 -1.24 115.58 118.42 1xye h ASN 9 Ca 0.07 -0.24 -0.13 0.00 -0.56 0.00 0.00 56.30 55.45 1xye h ASN 9 Cb 0.55 -0.27 -0.00 0.00 -1.06 0.00 0.00 38.32 37.54 1xye h ASN 9 CO 0.03 1.00 -0.33 0.58 -1.06 0.00 0.00 177.43 177.65 1xye h VAL 10 N 1.01 1.31 -0.95 2.81 2.07 -0.87 -1.06 116.25 120.57 1xye h VAL 10 Ca 0.21 -1.51 0.00 0.00 0.82 0.00 0.00 66.70 66.22 1xye h VAL 10 Cb 0.38 1.65 -0.05 0.00 -1.52 0.00 0.00 31.29 31.75 1xye h VAL 10 CO 0.00 0.48 0.60 0.11 0.02 0.00 0.00 177.57 178.78 1xye h LYS 11 N 0.42 1.27 -0.01 1.57 1.57 -1.09 0.89 116.57 121.19 1xye h LYS 11 Ca 0.04 -0.10 -0.00 0.00 -1.87 0.00 0.00 60.65 58.71 1xye h LYS 11 Cb 0.90 -0.28 -0.00 0.00 0.08 0.00 0.00 32.23 32.94 1xye h LYS 11 CO 0.08 0.87 -0.00 0.00 -0.57 0.00 0.00 179.45 179.82 1xye h ALA 12 N 1.33 0.02 -0.38 3.86 0.00 -1.11 0.13 119.26 123.11 1xye h ALA 12 Ca 0.34 -0.18 -0.12 0.00 0.00 0.00 0.00 54.91 54.96 1xye h ALA 12 Cb -0.10 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1xye h ALA 12 CO -0.07 -0.30 -0.22 0.00 0.00 0.00 0.00 179.25 178.67 1xye h ALA 13 N 0.65 0.54 -0.05 0.00 0.00 -1.07 -2.55 119.26 116.78 1xye h ALA 13 Ca 0.00 -0.38 -0.11 0.00 0.00 0.00 0.00 54.91 54.43 1xye h ALA 13 Cb 0.36 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1xye h ALA 13 CO 0.00 0.51 -0.48 2.35 0.00 0.00 0.00 179.25 181.63 1xye h TRP 14 N 0.61 0.14 -0.75 0.00 2.91 -0.82 -2.63 115.95 115.42 1xye h TRP 14 Ca 0.08 -0.04 0.07 0.00 1.13 0.00 0.00 58.89 60.12 1xye h TRP 14 Cb 0.78 -0.03 -0.06 0.00 -0.51 0.00 0.00 29.16 29.33 1xye h TRP 14 CO 0.06 0.58 0.43 0.78 -1.03 0.00 0.00 178.44 179.26 1xye h GLY 15 N 1.38 1.12 2.00 2.65 0.00 -0.35 -2.08 103.07 107.78 1xye h GLY 15 Ca 0.00 -0.30 -0.05 0.00 0.00 0.00 0.00 47.33 46.99 1xye h GLY 15 CO 0.07 0.17 -0.23 0.50 0.00 0.00 0.00 176.54 177.05 1xye h LYS 16 N 0.77 0.00 0.17 4.80 1.79 -1.12 -2.93 116.57 120.06 1xye h LYS 16 Ca 0.34 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.80 1xye h LYS 16 Cb 0.23 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.88 1xye h LYS 16 CO -0.20 0.23 -0.08 0.28 -1.08 0.00 0.00 179.45 178.60 1xye h VAL 17 N 0.00 0.85 0.00 0.50 2.07 -1.09 -3.46 116.25 115.12 1xye h VAL 17 Ca -0.00 -0.09 0.00 0.00 0.82 0.00 0.00 66.70 67.43 1xye h VAL 17 Cb 0.87 0.91 0.00 0.00 -1.52 0.00 0.00 31.29 31.55 1xye h VAL 17 CO 0.03 0.02 0.00 0.61 0.02 0.00 0.00 177.57 178.25 1xye n GLY 18 N -1.07 4.22 1.88 2.17 0.00 -1.03 -1.90 105.19 109.46 1xye n GLY 18 Ca -0.09 0.11 -0.18 0.00 0.00 0.00 0.00 46.02 45.86 1xye n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xye n ALA 19 N 12.73 5.03 -0.03 4.61 0.00 -1.26 -3.50 120.51 138.08 1xye n ALA 19 Ca 0.00 -1.80 0.00 0.00 0.00 0.00 0.00 53.44 51.64 1xye n ALA 19 Cb 0.00 -1.38 0.00 0.00 0.00 0.00 0.00 19.45 18.07 1xye n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1xye n HIS 20 N 0.08 0.00 -0.27 0.00 -0.00 -0.80 -4.85 115.22 109.39 1xye n HIS 20 Ca 0.33 0.00 -0.11 0.00 -0.00 0.00 0.00 57.72 57.94 1xye n HIS 20 Cb 0.70 0.00 -0.08 0.00 -0.00 0.00 0.00 29.99 30.61 1xye n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1xye h ALA 21 N 0.00 -0.55 0.06 -1.41 0.00 -1.74 0.98 119.26 116.60 1xye h ALA 21 Ca 0.00 0.08 0.02 0.00 0.00 0.00 0.00 54.91 55.02 1xye h ALA 21 Cb 0.02 1.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.95 1xye h ALA 21 CO 0.00 -0.95 -0.25 0.78 0.00 0.00 0.00 179.25 178.82 1xye h GLY 22 N -0.20 -0.43 0.19 0.00 0.00 -1.86 0.33 103.07 101.10 1xye h GLY 22 Ca 0.14 0.30 0.12 0.00 0.00 0.00 0.00 47.33 47.90 1xye h GLY 22 CO -0.76 -0.21 0.23 -2.09 0.00 0.00 0.00 176.54 173.70 1xye h GLU 23 N -0.43 0.36 -0.11 4.80 4.81 -1.79 -0.39 114.58 121.84 1xye h GLU 23 Ca 0.05 -0.02 -0.15 0.00 -0.13 0.00 0.00 59.36 59.10 1xye h GLU 23 Cb 0.48 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 29.77 1xye h GLU 23 CO -0.19 0.24 -0.60 1.88 -0.73 0.00 0.00 179.01 179.62 1xye h TYR 24 N 0.37 0.46 -0.67 0.92 0.05 0.12 -2.55 116.97 115.66 1xye h TYR 24 Ca 0.36 -0.17 -0.05 0.00 0.05 0.00 0.00 58.73 58.92 1xye h TYR 24 Cb 0.54 -0.08 -0.03 0.00 1.01 0.00 0.00 36.73 38.16 1xye h TYR 24 CO -0.20 0.87 0.21 0.78 -1.05 0.00 0.00 178.16 178.77 1xye h GLY 25 N 1.31 1.13 1.04 3.88 0.00 0.51 -1.94 103.07 109.00 1xye h GLY 25 Ca -0.00 -0.67 -0.07 0.00 0.00 0.00 0.00 47.33 46.59 1xye h GLY 25 CO 0.10 0.63 0.14 0.00 0.00 0.00 0.00 176.54 177.41 1xye h ALA 26 N 1.09 0.84 -0.43 3.60 0.00 -1.04 -1.82 119.26 121.51 1xye h ALA 26 Ca 0.22 -0.24 -0.05 0.00 0.00 0.00 0.00 54.91 54.83 1xye h ALA 26 Cb 0.30 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 1xye h ALA 26 CO -0.01 0.57 0.05 1.49 0.00 0.00 0.00 179.25 181.36 1xye h GLU 27 N 0.95 0.66 -0.19 0.00 4.81 -1.29 -0.56 114.58 118.95 1xye h GLU 27 Ca 0.20 -0.14 -0.01 0.00 -0.13 0.00 0.00 59.36 59.28 1xye h GLU 27 Cb 0.38 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.65 1xye h GLU 27 CO 0.00 0.64 0.08 0.00 -0.73 0.00 0.00 179.01 179.00 1xye h ALA 28 N 1.43 0.25 -0.15 2.92 0.00 -1.17 0.10 119.26 122.65 1xye h ALA 28 Ca 0.14 -0.11 0.03 0.00 0.00 0.00 0.00 54.91 54.97 1xye h ALA 28 Cb 0.31 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.00 1xye h ALA 28 CO 0.01 -0.16 -0.02 -0.07 0.00 0.00 0.00 179.25 179.01 1xye h LEU 29 N 0.16 -0.09 -0.36 0.00 3.38 -0.89 0.02 115.31 117.52 1xye h LEU 29 Ca 0.07 0.04 0.02 0.00 0.09 0.00 0.00 57.88 58.10 1xye h LEU 29 Cb 0.17 0.07 -0.03 0.00 0.09 0.00 0.00 40.66 40.97 1xye h LEU 29 CO -0.01 -0.03 0.19 -0.08 0.09 0.00 0.00 178.44 178.61 1xye h GLU 30 N 0.03 0.38 -0.40 1.13 4.81 -0.91 -0.45 114.58 119.18 1xye h GLU 30 Ca 0.07 -0.02 0.08 0.00 -0.13 0.00 0.00 59.36 59.35 1xye h GLU 30 Cb 0.10 -0.09 -0.07 0.00 0.63 0.00 0.00 28.75 29.32 1xye h GLU 30 CO -0.13 0.25 -0.05 0.00 -0.73 0.00 0.00 179.01 178.35 1xye h ARG 31 N 0.39 0.05 0.18 1.92 3.08 -0.46 -1.97 114.38 117.57 1xye h ARG 31 Ca 0.15 -0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.19 1xye h ARG 31 Cb 0.04 -0.01 -0.00 0.00 0.08 0.00 0.00 29.97 30.08 1xye h ARG 31 CO -0.09 0.03 -0.11 1.98 -1.07 0.00 0.00 179.97 180.71 1xye h MET 32 N 0.05 -0.27 -0.97 0.04 4.05 -0.19 0.86 114.93 118.50 1xye h MET 32 Ca 0.19 0.02 0.18 0.00 -0.28 0.00 0.00 59.70 59.81 1xye h MET 32 Cb 0.29 0.06 -0.09 0.00 -0.80 0.00 0.00 31.60 31.06 1xye h MET 32 CO -0.37 -0.18 0.61 0.74 0.23 0.00 0.00 176.91 177.94 1xye h PHE 33 N -0.28 0.92 0.20 1.39 0.04 -0.84 0.21 116.94 118.57 1xye h PHE 33 Ca -0.02 0.03 -0.35 0.00 2.80 0.00 0.00 57.97 60.44 1xye h PHE 33 Cb 0.23 -0.28 0.02 0.00 2.20 0.00 0.00 35.95 38.12 1xye h PHE 33 CO -0.08 0.26 -1.67 -0.07 -0.60 0.00 0.00 178.31 176.14 1xye h LEU 34 N 0.70 0.66 -0.45 1.54 3.38 -0.95 -3.25 115.31 116.94 1xye h LEU 34 Ca 0.52 -0.90 -0.17 0.00 0.09 0.00 0.00 57.88 57.42 1xye h LEU 34 Cb 0.88 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.41 1xye h LEU 34 CO -0.29 1.74 -0.75 0.28 0.09 0.00 0.00 178.44 179.52 1xye h SER 35 N 0.12 0.27 -2.49 -0.43 0.02 -0.75 -3.40 113.55 106.89 1xye h SER 35 Ca -0.31 -0.19 -0.59 0.00 -0.84 0.00 0.00 61.79 59.85 1xye h SER 35 Cb 2.11 -0.08 -0.40 0.00 0.14 0.00 0.00 62.40 64.18 1xye h SER 35 CO 0.20 0.92 -0.86 0.49 -1.14 0.00 0.00 176.83 176.45 1xye n PHE 36 N -3.76 0.61 0.32 3.45 3.72 0.72 -4.99 117.46 117.51 1xye n PHE 36 Ca -0.03 -3.67 0.19 0.00 -0.05 0.00 0.00 57.45 53.89 1xye n PHE 36 Cb 0.72 -0.12 1.08 0.00 -0.94 0.00 0.00 39.48 40.22 1xye n PHE 36 CO 0.00 0.00 0.00 -1.35 -0.05 0.00 0.00 176.76 175.36 1xye h PRO 37 N 5.22 0.00 0.00 -1.08 0.11 -1.73 -0.01 132.00 134.51 1xye h PRO 37 Ca 0.20 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.31 1xye h PRO 37 Cb 0.84 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.95 1xye h PRO 37 CO 0.51 0.00 0.00 1.79 -0.21 0.00 0.00 178.00 180.09 1xye h THR 38 N 0.00 0.00 0.00 -1.15 1.35 -1.92 -1.98 112.91 109.22 1xye h THR 38 Ca 0.00 -0.16 0.00 0.00 -0.55 0.00 0.00 66.41 65.71 1xye h THR 38 Cb 0.03 0.86 0.00 0.00 -1.73 0.00 0.00 68.15 67.31 1xye h THR 38 CO -0.00 0.00 0.00 0.35 -0.25 0.00 0.00 175.52 175.62 1xye n THR 39 N -2.44 0.78 0.22 6.82 -2.24 -0.02 -2.92 114.28 114.49 1xye n THR 39 Ca 0.00 0.14 0.11 0.00 -2.27 0.00 0.00 64.05 62.03 1xye n THR 39 Cb 0.15 -1.03 0.43 0.00 -2.10 0.00 0.00 70.33 67.78 1xye n THR 39 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 1xye h LYS 40 N 0.00 0.00 0.00 -0.78 1.57 -1.56 -2.77 116.57 113.03 1xye h LYS 40 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1xye h LYS 40 Cb 0.42 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.73 1xye h LYS 40 CO 0.00 0.18 0.00 0.25 -0.57 0.00 0.00 179.45 179.31 1xye n THR 41 N -3.28 1.07 1.28 -0.16 -2.24 -1.15 -0.82 114.28 108.98 1xye n THR 41 Ca 0.01 0.63 0.13 0.00 -2.27 0.00 0.00 64.05 62.55 1xye n THR 41 Cb 0.45 -1.61 0.42 0.00 -2.10 0.00 0.00 70.33 67.48 1xye n THR 41 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1xye n ALA 42 N -1.75 3.01 -3.04 6.98 0.00 -1.04 -4.38 120.51 120.28 1xye n ALA 42 Ca -0.01 -0.38 -0.19 0.00 0.00 0.00 0.00 53.44 52.86 1xye n ALA 42 Cb 0.07 -1.17 -0.02 0.00 0.00 0.00 0.00 19.45 18.33 1xye n ALA 42 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1xye n PHE 43 N -0.68 1.22 0.27 0.00 3.01 -0.00 -4.91 117.46 116.36 1xye n PHE 43 Ca 0.13 -3.68 0.14 0.00 1.01 0.00 0.00 57.45 55.05 1xye n PHE 43 Cb 0.34 -0.41 0.38 0.00 -0.01 0.00 0.00 39.48 39.78 1xye n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1xye h PRO 44 N 2.98 0.00 -0.00 -1.08 0.13 -1.77 -2.69 132.00 129.57 1xye h PRO 44 Ca 0.09 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.22 1xye h PRO 44 Cb 0.91 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.04 1xye h PRO 44 CO 0.58 0.00 -0.25 -2.39 -0.23 0.00 0.00 178.00 175.71 1xye n HIS 45 N -3.01 0.00 -3.33 1.56 1.44 -1.26 -4.87 115.22 105.75 1xye n HIS 45 Ca 0.03 0.00 -0.29 0.00 -2.01 0.00 0.00 57.72 55.45 1xye n HIS 45 Cb 0.43 -0.25 -0.03 0.00 0.12 0.00 0.00 29.99 30.26 1xye n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1xye s PHE 46 N -2.75 3.47 -0.16 -1.40 0.40 -1.02 -5.05 117.98 111.48 1xye s PHE 46 Ca 0.19 0.69 -0.21 0.00 -0.60 0.00 0.00 56.93 57.00 1xye s PHE 46 Cb 0.19 -2.14 -0.03 0.00 0.51 0.00 0.00 43.02 41.55 1xye s PHE 46 CO 0.57 0.17 0.64 0.34 0.70 0.00 0.00 175.22 177.64 1xye s ASP 47 N -3.07 6.77 -0.24 1.36 2.15 -1.26 -4.96 116.67 117.42 1xye s ASP 47 Ca 0.45 0.93 0.12 0.00 0.43 0.00 0.00 52.55 54.48 1xye s ASP 47 Cb -0.11 -2.36 0.49 0.00 -0.30 0.00 0.00 42.92 40.64 1xye s ASP 47 CO 0.29 -0.22 1.42 0.18 -0.17 0.00 0.00 175.17 176.67 1xye n LEU 48 N 4.64 3.84 -4.82 -1.34 4.77 -1.26 -4.55 117.00 118.28 1xye n LEU 48 Ca -0.02 -3.49 -0.33 0.00 -0.03 0.00 0.00 56.01 52.14 1xye n LEU 48 Cb 0.50 -0.59 -0.02 0.00 -2.33 0.00 0.00 43.42 40.98 1xye n LEU 48 CO 0.45 1.04 0.69 -0.94 -1.33 0.00 0.00 177.39 177.30 1xye s SER 49 N -2.42 6.36 0.13 -1.43 1.04 -1.26 -4.93 113.70 111.20 1xye s SER 49 Ca 0.43 1.70 -0.35 0.00 0.48 0.00 0.00 55.95 58.21 1xye s SER 49 Cb 0.37 -2.53 -0.16 0.00 0.10 0.00 0.00 66.02 63.81 1xye s SER 49 CO 0.02 -0.76 1.38 1.57 0.98 0.00 0.00 173.24 176.43 1xye n HIS 50 N -1.54 1.74 -0.81 5.02 -0.00 -1.26 -0.86 115.22 117.51 1xye n HIS 50 Ca 0.08 0.53 0.00 0.00 0.46 0.00 0.00 57.72 58.78 1xye n HIS 50 Cb 0.53 -2.39 0.00 0.00 -0.12 0.00 0.00 29.99 28.01 1xye n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1xye n GLY 51 N 2.66 0.71 3.66 1.57 0.00 -1.26 -5.00 105.19 107.53 1xye n GLY 51 Ca 0.17 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.77 1xye n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1xye n SER 52 N 0.00 2.06 0.09 1.61 2.88 -0.04 -4.89 113.62 115.32 1xye n SER 52 Ca 0.00 1.12 -0.06 0.00 -1.33 0.00 0.00 58.87 58.60 1xye n SER 52 Cb 0.00 -1.43 0.05 0.00 -0.75 0.00 0.00 64.21 62.09 1xye n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1xye h ALA 53 N 2.01 0.69 -0.54 -1.46 0.00 -1.89 -2.28 119.26 115.78 1xye h ALA 53 Ca -0.45 -0.66 -0.09 0.00 0.00 0.00 0.00 54.91 53.70 1xye h ALA 53 Cb 1.31 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.99 1xye h ALA 53 CO 0.60 0.86 -0.03 1.96 0.00 0.00 0.00 179.25 182.64 1xye h GLN 54 N 0.10 0.95 -0.20 0.00 4.20 -1.90 -0.58 115.11 117.68 1xye h GLN 54 Ca -0.02 -0.30 -0.06 0.00 0.06 0.00 0.00 58.65 58.32 1xye h GLN 54 Cb 1.34 -0.09 -0.00 0.00 0.30 0.00 0.00 27.48 29.02 1xye h GLN 54 CO 0.11 0.96 -0.11 0.28 -0.67 0.00 0.00 178.83 179.40 1xye h VAL 55 N 0.87 1.31 -0.50 -0.54 2.07 -1.78 -0.97 116.25 116.71 1xye h VAL 55 Ca 0.15 -1.19 0.03 0.00 0.82 0.00 0.00 66.70 66.52 1xye h VAL 55 Cb 0.56 1.68 -0.04 0.00 -1.52 0.00 0.00 31.29 31.97 1xye h VAL 55 CO 0.03 0.36 0.27 0.11 0.02 0.00 0.00 177.57 178.37 1xye h LYS 56 N 0.11 0.53 -0.18 1.57 1.79 -1.35 0.20 116.57 119.25 1xye h LYS 56 Ca 0.04 -0.03 -0.06 0.00 -2.18 0.00 0.00 60.65 58.42 1xye h LYS 56 Cb 0.61 -0.12 -0.01 0.00 -1.58 0.00 0.00 32.23 31.13 1xye h LYS 56 CO 0.03 0.35 -0.16 0.78 -1.08 0.00 0.00 179.45 179.37 1xye h GLY 57 N 0.54 0.31 1.45 3.86 0.00 -1.01 -2.69 103.07 105.53 1xye h GLY 57 Ca 0.21 -0.21 -0.24 0.00 0.00 0.00 0.00 47.33 47.09 1xye h GLY 57 CO -0.12 0.19 -0.98 0.84 0.00 0.00 0.00 176.54 176.47 1xye h HIS 58 N 0.27 0.74 -1.01 5.60 -0.00 -0.73 -3.01 115.15 117.00 1xye h HIS 58 Ca 0.05 -0.40 0.06 0.00 -0.00 0.00 0.00 60.37 60.08 1xye h HIS 58 Cb 0.45 -0.08 -0.07 0.00 -0.00 0.00 0.00 27.41 27.71 1xye h HIS 58 CO 0.01 1.23 0.65 0.78 -0.00 0.00 0.00 177.93 180.60 1xye h GLY 59 N 1.00 1.52 0.89 5.26 0.00 -0.69 -0.81 103.07 110.24 1xye h GLY 59 Ca -0.10 -0.48 -0.06 0.00 0.00 0.00 0.00 47.33 46.69 1xye h GLY 59 CO 0.18 0.36 -0.03 1.70 0.00 0.00 0.00 176.54 178.75 1xye h LYS 60 N 1.21 0.57 -0.53 4.80 1.63 -1.44 0.92 116.57 123.72 1xye h LYS 60 Ca 0.43 -0.20 0.00 0.00 -0.85 0.00 0.00 60.65 60.03 1xye h LYS 60 Cb 0.12 -0.04 -0.03 0.00 -0.60 0.00 0.00 32.23 31.68 1xye h LYS 60 CO -0.16 0.73 0.34 0.87 -3.45 0.00 0.00 179.45 177.79 1xye h LYS 61 N 0.36 0.70 -0.49 1.90 1.57 -1.29 0.48 116.57 119.80 1xye h LYS 61 Ca 0.08 -0.05 -0.03 0.00 -1.87 0.00 0.00 60.65 58.79 1xye h LYS 61 Cb 0.50 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 32.63 1xye h LYS 61 CO 0.02 0.48 0.20 0.28 -0.57 0.00 0.00 179.45 179.86 1xye h VAL 62 N 0.72 1.21 -0.54 0.50 2.07 -0.95 -1.42 116.25 117.84 1xye h VAL 62 Ca 0.19 -0.65 -0.11 0.00 0.82 0.00 0.00 66.70 66.96 1xye h VAL 62 Cb -0.07 0.72 -0.02 0.00 -1.52 0.00 0.00 31.29 30.40 1xye h VAL 62 CO -0.04 0.25 -0.08 0.00 0.02 0.00 0.00 177.57 177.72 1xye h ALA 63 N 1.05 0.74 -0.80 1.67 0.00 0.12 -1.86 119.26 120.17 1xye h ALA 63 Ca 0.16 -0.34 -0.01 0.00 0.00 0.00 0.00 54.91 54.73 1xye h ALA 63 Cb 0.19 -0.19 -0.04 0.00 0.00 0.00 0.00 17.79 17.75 1xye h ALA 63 CO -0.01 0.62 0.47 -0.44 0.00 0.00 0.00 179.25 179.89 1xye h ASP 64 N 0.88 0.98 -0.61 0.00 3.32 0.22 0.04 116.42 121.24 1xye h ASP 64 Ca 0.14 -0.07 -0.02 0.00 0.02 0.00 0.00 57.03 57.10 1xye h ASP 64 Cb 0.64 -0.25 -0.03 0.00 0.22 0.00 0.00 39.33 39.91 1xye h ASP 64 CO 0.04 0.77 0.31 0.00 -1.72 0.00 0.00 179.24 178.64 1xye h ALA 65 N 1.25 1.34 -0.16 3.45 0.00 -0.93 0.31 119.26 124.52 1xye h ALA 65 Ca 0.29 -0.13 -0.14 0.00 0.00 0.00 0.00 54.91 54.93 1xye h ALA 65 Cb -0.02 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.50 1xye h ALA 65 CO -0.05 0.52 -0.51 -0.07 0.00 0.00 0.00 179.25 179.13 1xye h LEU 66 N 0.90 0.48 -0.68 0.00 3.38 -0.56 -1.93 115.31 116.90 1xye h LEU 66 Ca 0.22 -0.24 -0.05 0.00 0.09 0.00 0.00 57.88 57.91 1xye h LEU 66 Cb 0.09 -0.14 -0.03 0.00 0.09 0.00 0.00 40.66 40.67 1xye h LEU 66 CO -0.03 0.91 0.25 0.74 0.09 0.00 0.00 178.44 180.39 1xye h THR 67 N 0.34 1.25 -0.69 0.22 2.02 -0.25 -2.03 112.91 113.78 1xye h THR 67 Ca 0.01 -0.81 0.04 0.00 0.77 0.00 0.00 66.41 66.42 1xye h THR 67 Cb 1.02 0.50 -0.05 0.00 -1.74 0.00 0.00 68.15 67.88 1xye h THR 67 CO 0.09 0.32 0.42 -1.13 0.37 0.00 0.00 175.52 175.59 1xye h ASN 68 N 0.98 0.68 -0.64 4.18 -1.24 -0.76 -1.13 115.58 117.65 1xye h ASN 68 Ca 0.22 0.01 -0.05 0.00 0.71 0.00 0.00 56.30 57.19 1xye h ASN 68 Cb 0.25 -0.14 -0.03 0.00 0.73 0.00 0.00 38.32 39.13 1xye h ASN 68 CO -0.01 0.46 0.22 0.00 -1.29 0.00 0.00 177.43 176.80 1xye h ALA 69 N 1.31 1.13 -0.68 1.57 0.00 -0.77 -0.75 119.26 121.07 1xye h ALA 69 Ca 0.28 -0.20 -0.05 0.00 0.00 0.00 0.00 54.91 54.94 1xye h ALA 69 Cb 0.06 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.56 1xye h ALA 69 CO -0.13 0.60 0.21 0.28 0.00 0.00 0.00 179.25 180.21 1xye h VAL 70 N 0.98 1.25 0.00 0.00 2.07 -1.04 -1.05 116.25 118.45 1xye h VAL 70 Ca 0.22 -0.87 0.00 0.00 0.82 0.00 0.00 66.70 66.87 1xye h VAL 70 Cb 0.26 0.51 0.00 0.00 -1.52 0.00 0.00 31.29 30.54 1xye h VAL 70 CO -0.01 0.34 0.00 0.00 0.02 0.00 0.00 177.57 177.92 1xye h ALA 71 N 1.22 1.00 -0.69 1.67 0.00 -0.40 -3.15 119.26 118.90 1xye h ALA 71 Ca 0.22 0.00 -0.50 0.00 0.00 0.00 0.00 54.91 54.63 1xye h ALA 71 Cb 0.29 0.00 -0.42 0.00 0.00 0.00 0.00 17.79 17.66 1xye h ALA 71 CO -0.01 0.00 -0.86 0.72 0.00 0.00 0.00 179.25 179.11 1xye n HIS 72 N -3.08 2.50 0.29 0.00 8.25 -0.36 -4.90 115.22 117.92 1xye n HIS 72 Ca 0.01 -2.19 0.16 0.00 -0.26 0.00 0.00 57.72 55.43 1xye n HIS 72 Cb 0.31 -0.32 0.91 0.00 1.12 0.00 0.00 29.99 32.01 1xye n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1xye h VAL 73 N 2.63 0.44 -0.30 1.59 3.04 -1.18 0.28 116.25 122.76 1xye h VAL 73 Ca 0.29 -0.17 0.00 0.00 -1.01 0.00 0.00 66.70 65.82 1xye h VAL 73 Cb 1.50 1.11 0.00 0.00 -2.01 0.00 0.00 31.29 31.89 1xye h VAL 73 CO 0.67 0.03 0.00 0.47 -1.01 0.00 0.00 177.57 177.73 1xye n ASP 74 N -3.65 2.79 -2.15 3.17 8.00 -1.26 -4.26 116.55 119.19 1xye n ASP 74 Ca -0.03 -2.30 -0.03 0.00 0.71 0.00 0.00 54.79 53.14 1xye n ASP 74 Cb 0.13 -0.47 0.07 0.00 -0.02 0.00 0.00 41.12 40.83 1xye n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1xye n ASP 75 N 0.37 -1.29 -0.31 -2.24 2.03 0.96 -5.02 116.55 111.04 1xye n ASP 75 Ca 0.13 -2.11 -0.02 0.00 0.52 0.00 0.00 54.79 53.31 1xye n ASP 75 Cb 0.57 0.56 0.10 0.00 -0.72 0.00 0.00 41.12 41.63 1xye n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1xye h MET 76 N 0.68 1.07 -0.58 -0.67 2.86 -1.66 -1.25 114.93 115.38 1xye h MET 76 Ca -0.47 -0.06 0.05 0.00 -2.06 0.00 0.00 59.70 57.15 1xye h MET 76 Cb 1.32 -0.24 -0.03 0.00 0.06 0.00 0.00 31.60 32.70 1xye h MET 76 CO -0.21 0.71 0.38 -1.35 1.06 0.00 0.00 176.91 177.50 1xye h PRO 77 N 1.10 0.60 0.20 -0.22 0.11 -1.95 -1.15 132.00 130.68 1xye h PRO 77 Ca 0.33 -0.04 -0.34 0.00 0.11 0.00 0.00 66.00 66.07 1xye h PRO 77 Cb -0.03 -0.14 0.02 0.00 0.11 0.00 0.00 31.00 30.96 1xye h PRO 77 CO -0.10 0.40 -1.62 -0.91 -0.21 0.00 0.00 178.00 175.55 1xye h ASN 78 N 0.62 0.65 -0.07 -2.05 2.35 -1.80 -2.44 115.58 112.84 1xye h ASN 78 Ca 0.24 -0.93 0.02 0.00 -0.55 0.00 0.00 56.30 55.08 1xye h ASN 78 Cb 0.18 -0.21 -0.00 0.00 0.05 0.00 0.00 38.32 38.34 1xye h ASN 78 CO -0.07 1.74 0.06 0.00 -1.65 0.00 0.00 177.43 177.52 1xye h ALA 79 N 0.10 1.83 -0.29 -0.83 0.00 -1.01 -2.51 119.26 116.56 1xye h ALA 79 Ca -0.31 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.59 1xye h ALA 79 Cb 2.07 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.86 1xye h ALA 79 CO 0.19 -0.10 0.00 1.28 0.00 0.00 0.00 179.25 180.62 1xye n LEU 80 N -4.16 2.75 -0.27 0.00 4.77 -0.45 -4.68 117.00 114.96 1xye n LEU 80 Ca -0.01 -1.80 0.06 0.00 -0.03 0.00 0.00 56.01 54.23 1xye n LEU 80 Cb 0.16 -0.19 0.18 0.00 -2.33 0.00 0.00 43.42 41.24 1xye n LEU 80 CO 0.31 0.67 0.83 -1.28 -1.33 0.00 0.00 177.39 176.58 1xye h SER 81 N 2.11 -0.33 -0.70 -1.43 0.87 -0.96 -1.42 113.55 111.68 1xye h SER 81 Ca 0.00 0.20 -0.05 0.00 -1.23 0.00 0.00 61.79 60.71 1xye h SER 81 Cb 0.69 0.35 -0.03 0.00 -0.44 0.00 0.00 62.40 62.96 1xye h SER 81 CO 0.00 -0.18 0.23 0.00 -0.53 0.00 0.00 176.83 176.35 1xye h ALA 82 N 1.73 0.92 -0.03 6.23 0.00 -1.83 -2.53 119.26 123.75 1xye h ALA 82 Ca 0.44 -0.21 -0.13 0.00 0.00 0.00 0.00 54.91 55.00 1xye h ALA 82 Cb 0.78 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1xye h ALA 82 CO -0.68 0.59 -0.57 -0.07 0.00 0.00 0.00 179.25 178.52 1xye h LEU 83 N 1.03 0.12 -0.76 0.00 3.38 -1.69 -2.63 115.31 114.77 1xye h LEU 83 Ca 0.23 -0.07 -0.12 0.00 0.09 0.00 0.00 57.88 58.01 1xye h LEU 83 Cb 0.29 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 40.99 1xye h LEU 83 CO -0.01 0.67 -0.32 -1.28 0.09 0.00 0.00 178.44 177.59 1xye h SER 84 N 0.08 0.60 -0.40 -0.43 0.87 -1.02 -2.48 113.55 110.77 1xye h SER 84 Ca -0.00 -0.24 -0.13 0.00 -1.23 0.00 0.00 61.79 60.19 1xye h SER 84 Cb 1.03 -0.17 -0.01 0.00 -0.44 0.00 0.00 62.40 62.82 1xye h SER 84 CO 0.08 0.88 -0.28 0.44 -0.53 0.00 0.00 176.83 177.43 1xye h ASP 85 N 0.49 0.94 -0.06 6.23 3.32 -1.24 -2.60 116.42 123.49 1xye h ASP 85 Ca 0.06 -0.43 0.03 0.00 0.02 0.00 0.00 57.03 56.71 1xye h ASP 85 Cb 0.80 -0.26 -0.04 0.00 0.22 0.00 0.00 39.33 40.05 1xye h ASP 85 CO 0.07 1.17 -0.15 0.25 -1.72 0.00 0.00 179.24 178.85 1xye h LEU 86 N 0.71 -0.46 -0.20 1.55 7.12 -1.38 0.31 115.31 122.96 1xye h LEU 86 Ca 0.08 0.08 -0.03 0.00 0.13 0.00 0.00 57.88 58.13 1xye h LEU 86 Cb 0.86 0.21 -0.01 0.00 -0.53 0.00 0.00 40.66 41.18 1xye h LEU 86 CO 0.07 -0.21 -0.01 0.45 -0.13 0.00 0.00 178.44 178.62 1xye h HIS 87 N -0.22 0.40 -0.46 1.25 3.86 -1.50 0.13 115.15 118.61 1xye h HIS 87 Ca 0.07 -0.07 -0.09 0.00 -1.16 0.00 0.00 60.37 59.11 1xye h HIS 87 Cb 0.32 -0.10 -0.02 0.00 1.06 0.00 0.00 27.41 28.67 1xye h HIS 87 CO -0.23 0.57 -0.10 0.00 0.86 0.00 0.00 177.93 179.02 1xye h ALA 88 N 0.78 0.97 0.00 2.45 0.00 -1.28 1.17 119.26 123.35 1xye h ALA 88 Ca 0.06 -0.32 -0.08 0.00 0.00 0.00 0.00 54.91 54.57 1xye h ALA 88 Cb 0.41 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1xye h ALA 88 CO 0.01 0.61 -1.80 0.72 0.00 0.00 0.00 179.25 178.79 1xye n HIS 89 N -4.16 0.00 -0.03 0.00 8.25 0.11 -4.52 115.22 114.86 1xye n HIS 89 Ca 0.02 0.00 -0.08 0.00 -0.26 0.00 0.00 57.72 57.40 1xye n HIS 89 Cb 0.37 -0.47 -0.03 0.00 1.12 0.00 0.00 29.99 30.98 1xye n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1xye n LYS 90 N -2.19 0.18 -0.04 -0.41 4.81 0.30 -4.86 118.16 115.95 1xye n LYS 90 Ca -0.09 0.08 -0.15 0.00 -0.87 0.00 0.00 58.31 57.28 1xye n LYS 90 Cb 0.58 -0.80 -0.12 0.00 0.02 0.00 0.00 35.03 34.71 1xye n LYS 90 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 1xye h LEU 91 N -0.30 0.12 -1.10 3.14 3.38 -1.16 -3.48 115.31 115.91 1xye h LEU 91 Ca -0.17 -0.79 -0.36 0.00 0.09 0.00 0.00 57.88 56.65 1xye h LEU 91 Cb 1.00 -0.04 0.14 0.00 0.09 0.00 0.00 40.66 41.85 1xye h LEU 91 CO -0.10 0.90 -0.67 0.54 0.09 0.00 0.00 178.44 179.20 1xye n ARG 92 N -4.59 -7.19 -2.60 1.13 1.74 0.40 -4.94 116.66 100.61 1xye n ARG 92 Ca -0.10 0.79 -0.41 0.00 -0.77 0.00 0.00 57.85 57.37 1xye n ARG 92 Cb 0.46 -5.70 -0.04 0.00 -1.02 0.00 0.00 32.46 26.15 1xye n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1xye s VAL 93 N -3.31 4.05 0.34 1.55 1.01 -1.26 -4.97 120.40 117.81 1xye s VAL 93 Ca 0.39 1.79 -0.29 0.00 0.00 0.00 0.00 61.98 63.87 1xye s VAL 93 Cb -0.17 -4.14 -0.11 0.00 0.00 0.00 0.00 36.38 31.95 1xye s VAL 93 CO 0.69 0.32 1.53 -0.62 0.00 0.00 0.00 175.10 177.01 1xye s ASP 94 N -0.23 6.36 0.54 3.32 -1.08 -1.26 -4.85 116.67 119.46 1xye s ASP 94 Ca 0.47 3.00 0.28 0.00 -0.52 0.00 0.00 52.55 55.79 1xye s ASP 94 Cb -0.27 -2.65 1.44 0.00 -1.46 0.00 0.00 42.92 39.97 1xye s ASP 94 CO 0.33 -0.88 1.94 -0.65 0.52 0.00 0.00 175.17 176.44 1xye h PRO 95 N 3.76 0.00 0.00 4.34 0.11 -1.99 -2.23 132.00 135.99 1xye h PRO 95 Ca -0.49 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.61 1xye h PRO 95 Cb 1.23 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.34 1xye h PRO 95 CO 0.70 0.00 -0.05 -0.39 -0.21 0.00 0.00 178.00 178.05 1xye h VAL 96 N 0.00 0.46 0.00 3.15 -1.51 -2.04 -2.49 116.25 113.83 1xye h VAL 96 Ca 0.33 -0.26 -0.05 0.00 -1.23 0.00 0.00 66.70 65.50 1xye h VAL 96 Cb 1.34 1.17 -0.01 0.00 -2.13 0.00 0.00 31.29 31.66 1xye h VAL 96 CO -0.00 0.05 -0.22 0.78 -1.23 0.00 0.00 177.57 176.95 1xye h ASN 97 N 0.00 0.00 -0.07 4.19 4.21 -1.76 -3.11 115.58 119.03 1xye h ASN 97 Ca -0.00 0.00 -0.06 0.00 1.21 0.00 0.00 56.30 57.45 1xye h ASN 97 Cb 0.17 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.35 1xye h ASN 97 CO 0.01 0.22 -0.11 -0.26 -1.29 0.00 0.00 177.43 176.00 1xye h PHE 98 N 0.00 0.39 -0.19 1.19 -1.00 -1.64 -1.97 116.94 113.73 1xye h PHE 98 Ca -0.00 -0.05 -0.11 0.00 2.81 0.00 0.00 57.97 60.62 1xye h PHE 98 Cb 0.77 -0.11 -0.01 0.00 3.61 0.00 0.00 35.95 40.20 1xye h PHE 98 CO 0.00 0.48 -0.37 0.87 -1.61 0.00 0.00 178.31 177.68 1xye h LYS 99 N 0.35 0.40 -0.33 1.51 1.57 -1.71 -1.11 116.57 117.25 1xye h LYS 99 Ca 0.07 -0.18 -0.18 0.00 -1.87 0.00 0.00 60.65 58.49 1xye h LYS 99 Cb 0.41 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 32.71 1xye h LYS 99 CO 0.02 0.72 -0.48 -0.07 -0.57 0.00 0.00 179.45 179.06 1xye h LEU 100 N 0.34 0.99 -0.40 2.94 3.38 -1.49 -1.49 115.31 119.59 1xye h LEU 100 Ca 0.04 -0.51 -0.18 0.00 0.09 0.00 0.00 57.88 57.32 1xye h LEU 100 Cb 0.80 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 41.26 1xye h LEU 100 CO 0.06 1.31 -0.75 0.25 0.09 0.00 0.00 178.44 179.40 1xye h LEU 101 N 0.71 0.41 -0.33 1.67 5.85 -1.37 -2.56 115.31 119.68 1xye h LEU 101 Ca 0.03 -0.28 -0.01 0.00 0.84 0.00 0.00 57.88 58.46 1xye h LEU 101 Cb 1.09 -0.12 -0.02 0.00 0.37 0.00 0.00 40.66 41.98 1xye h LEU 101 CO 0.11 1.02 0.18 0.28 -0.34 0.00 0.00 178.44 179.70 1xye h SER 102 N 0.23 0.42 -0.48 1.25 0.02 -1.07 -1.18 113.55 112.73 1xye h SER 102 Ca -0.03 -0.09 0.08 0.00 -0.84 0.00 0.00 61.79 60.91 1xye h SER 102 Cb 1.33 -0.11 -0.07 0.00 0.14 0.00 0.00 62.40 63.70 1xye h SER 102 CO 0.13 0.39 0.10 -0.74 -1.14 0.00 0.00 176.83 175.56 1xye h HIS 103 N 0.41 0.15 -0.03 3.45 -0.00 -1.22 -2.46 115.15 115.46 1xye h HIS 103 Ca 0.12 0.03 -0.06 0.00 -0.00 0.00 0.00 60.37 60.45 1xye h HIS 103 Cb 0.07 0.00 -0.01 0.00 -0.00 0.00 0.00 27.41 27.47 1xye h HIS 103 CO -0.03 -0.00 -0.28 0.00 -0.00 0.00 0.00 177.93 177.62 1xye h LEU 105 N 0.04 0.71 -0.30 0.00 3.38 -0.87 -1.97 115.31 116.31 1xye h LEU 105 Ca 0.01 -0.30 -0.06 0.00 0.09 0.00 0.00 57.88 57.61 1xye h LEU 105 Cb 0.53 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.07 1xye h LEU 105 CO 0.04 1.00 -0.06 -0.07 0.09 0.00 0.00 178.44 179.44 1xye h LEU 106 N 0.57 0.57 -1.13 1.67 3.38 -0.98 -0.82 115.31 118.57 1xye h LEU 106 Ca 0.06 -0.36 0.06 0.00 0.09 0.00 0.00 57.88 57.73 1xye h LEU 106 Cb 0.87 -0.15 -0.06 0.00 0.09 0.00 0.00 40.66 41.41 1xye h LEU 106 CO 0.08 0.79 0.59 0.58 0.09 0.00 0.00 178.44 180.57 1xye h VAL 107 N 0.34 1.09 -0.27 1.22 2.07 -1.24 0.25 116.25 119.71 1xye h VAL 107 Ca 0.08 -0.37 -0.13 0.00 0.82 0.00 0.00 66.70 67.10 1xye h VAL 107 Cb 0.54 -0.07 -0.00 0.00 -1.52 0.00 0.00 31.29 30.23 1xye h VAL 107 CO 0.03 0.19 -0.36 0.74 0.02 0.00 0.00 177.57 178.20 1xye h THR 108 N 1.07 1.30 -0.45 2.57 2.02 -1.22 -0.87 112.91 117.33 1xye h THR 108 Ca 0.38 -1.54 -0.06 0.00 0.77 0.00 0.00 66.41 65.96 1xye h THR 108 Cb 0.15 1.65 -0.02 0.00 -1.74 0.00 0.00 68.15 68.19 1xye h THR 108 CO -0.14 0.49 0.05 -0.07 0.37 0.00 0.00 175.52 176.22 1xye h LEU 109 N 0.46 0.74 -1.01 2.58 3.38 -0.69 -2.72 115.31 118.06 1xye h LEU 109 Ca 0.03 -0.28 -0.03 0.00 0.09 0.00 0.00 57.88 57.69 1xye h LEU 109 Cb 0.94 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 41.46 1xye h LEU 109 CO 0.08 0.83 0.30 0.00 0.09 0.00 0.00 178.44 179.74 1xye h ALA 110 N 0.94 1.22 0.00 1.53 0.00 -0.35 -0.35 119.26 122.25 1xye h ALA 110 Ca 0.13 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 1xye h ALA 110 Cb 0.42 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 17.94 1xye h ALA 110 CO 0.01 0.58 -0.05 0.00 0.00 0.00 0.00 179.25 179.79 1xye h ALA 111 N 1.33 1.23 0.00 0.00 0.00 -0.91 -3.30 119.26 117.62 1xye h ALA 111 Ca 0.24 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1xye h ALA 111 Cb 0.16 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.94 1xye h ALA 111 CO -0.02 0.06 -0.67 0.72 0.00 0.00 0.00 179.25 179.34 1xye n HIS 112 N -3.48 0.00 -3.02 0.00 -0.00 -0.75 -4.77 115.22 103.21 1xye n HIS 112 Ca -0.02 0.00 -0.25 0.00 -0.00 0.00 0.00 57.72 57.45 1xye n HIS 112 Cb 0.17 -0.06 -0.04 0.00 -0.00 0.00 0.00 29.99 30.06 1xye n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1xye n LEU 113 N -1.36 3.70 -0.33 2.41 4.32 -0.22 -4.95 117.00 120.56 1xye n LEU 113 Ca 0.00 -5.53 0.13 0.00 -0.02 0.00 0.00 56.01 50.59 1xye n LEU 113 Cb 0.12 -0.30 0.32 0.00 -1.62 0.00 0.00 43.42 41.94 1xye n LEU 113 CO 0.13 2.33 1.14 1.55 -1.22 0.00 0.00 177.39 181.32 1xye h PRO 114 N 3.05 0.60 0.01 3.23 0.13 -1.84 -1.24 132.00 135.95 1xye h PRO 114 Ca 0.13 -0.04 -0.22 0.00 -0.87 0.00 0.00 66.00 65.01 1xye h PRO 114 Cb 0.60 -0.14 -0.03 0.00 0.13 0.00 0.00 31.00 31.57 1xye h PRO 114 CO 0.75 0.40 -1.02 0.00 -0.23 0.00 0.00 178.00 177.90 1xye h ALA 115 N 1.67 0.33 0.00 -0.56 0.00 -1.95 -3.31 119.26 115.44 1xye h ALA 115 Ca 0.58 -0.91 -0.01 0.00 0.00 0.00 0.00 54.91 54.57 1xye h ALA 115 Cb 0.99 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 18.63 1xye h ALA 115 CO -0.43 1.23 -1.09 -0.85 0.00 0.00 0.00 179.25 178.10 1xye n GLU 116 N -3.36 0.61 -1.84 0.00 0.00 -0.64 -4.55 120.64 110.86 1xye n GLU 116 Ca -0.01 0.11 -0.42 0.00 0.00 0.00 0.00 57.16 56.84 1xye n GLU 116 Cb 0.95 -1.81 -0.00 0.00 0.00 0.00 0.00 31.44 30.58 1xye n GLU 116 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.13 177.47 1xye n PHE 117 N -2.66 3.23 -2.16 -1.84 7.35 -0.56 -4.75 117.46 116.05 1xye n PHE 117 Ca -0.01 -2.94 -0.27 0.00 -0.76 0.00 0.00 57.45 53.47 1xye n PHE 117 Cb 0.57 -2.37 0.13 0.00 0.35 0.00 0.00 39.48 38.15 1xye n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1xye s THR 118 N 2.22 2.11 0.10 -2.13 -4.23 -1.26 -4.82 115.64 107.63 1xye s THR 118 Ca 0.48 -0.22 -0.23 0.00 -1.18 0.00 0.00 61.69 60.54 1xye s THR 118 Cb 0.14 -2.89 -0.10 0.00 1.34 0.00 0.00 72.50 70.99 1xye s THR 118 CO -0.06 0.00 1.72 -0.65 -0.54 0.00 0.00 174.62 175.08 1xye h PRO 119 N -1.04 -0.07 -0.53 3.99 0.11 -1.99 0.13 132.00 132.60 1xye h PRO 119 Ca -0.43 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.69 1xye h PRO 119 Cb 1.27 0.02 -0.03 0.00 0.11 0.00 0.00 31.00 32.37 1xye h PRO 119 CO 0.47 -0.05 0.33 0.00 -0.21 0.00 0.00 178.00 178.54 1xye h ALA 120 N 0.96 1.57 -0.09 -0.75 0.00 -1.96 -1.00 119.26 118.00 1xye h ALA 120 Ca 0.03 -0.06 -0.12 0.00 0.00 0.00 0.00 54.91 54.77 1xye h ALA 120 Cb 0.12 -0.22 0.01 0.00 0.00 0.00 0.00 17.79 17.70 1xye h ALA 120 CO -0.08 0.38 -0.41 0.28 0.00 0.00 0.00 179.25 179.42 1xye h VAL 121 N 0.73 1.40 -0.89 0.00 2.07 -1.76 -1.76 116.25 116.03 1xye h VAL 121 Ca 0.19 -1.78 0.14 0.00 0.82 0.00 0.00 66.70 66.07 1xye h VAL 121 Cb -0.04 2.27 -0.09 0.00 -1.52 0.00 0.00 31.29 31.91 1xye h VAL 121 CO -0.04 0.52 0.50 -0.74 0.02 0.00 0.00 177.57 177.84 1xye h HIS 122 N -0.02 0.89 -0.37 1.57 6.17 -0.44 0.04 115.15 122.99 1xye h HIS 122 Ca -0.03 0.03 -0.02 0.00 0.71 0.00 0.00 60.37 61.06 1xye h HIS 122 Cb 1.06 -0.26 -0.02 0.00 2.52 0.00 0.00 27.41 30.71 1xye h HIS 122 CO 0.12 0.27 0.14 0.00 0.71 0.00 0.00 177.93 179.17 1xye h ALA 123 N 1.54 0.48 -0.51 5.26 0.00 -1.09 -0.84 119.26 124.11 1xye h ALA 123 Ca 0.47 -0.14 -0.08 0.00 0.00 0.00 0.00 54.91 55.16 1xye h ALA 123 Cb 0.59 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.22 1xye h ALA 123 CO -0.32 0.09 0.00 0.77 0.00 0.00 0.00 179.25 179.79 1xye h SER 124 N 0.45 0.87 -0.47 0.00 0.02 -0.69 -2.08 113.55 111.66 1xye h SER 124 Ca 0.12 -0.31 -0.10 0.00 -0.84 0.00 0.00 61.79 60.67 1xye h SER 124 Cb 0.20 -0.24 -0.02 0.00 0.14 0.00 0.00 62.40 62.49 1xye h SER 124 CO -0.01 0.97 -0.06 -0.07 -1.14 0.00 0.00 176.83 176.52 1xye h LEU 125 N 0.76 0.90 -0.60 5.07 3.38 -0.89 -0.85 115.31 123.08 1xye h LEU 125 Ca 0.14 -0.26 -0.06 0.00 0.09 0.00 0.00 57.88 57.79 1xye h LEU 125 Cb 0.52 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 41.00 1xye h LEU 125 CO 0.03 1.00 0.13 -0.78 0.09 0.00 0.00 178.44 178.91 1xye h ASP 126 N 0.83 0.91 -0.67 -0.43 3.58 -1.06 -1.45 116.42 118.14 1xye h ASP 126 Ca 0.14 -0.24 -0.05 0.00 0.42 0.00 0.00 57.03 57.31 1xye h ASP 126 Cb 0.58 -0.24 -0.03 0.00 1.72 0.00 0.00 39.33 41.36 1xye h ASP 126 CO 0.04 0.92 0.23 0.11 -2.88 0.00 0.00 179.24 177.66 1xye h LYS 127 N 0.87 1.02 0.33 0.28 1.57 -0.99 -2.10 116.57 117.56 1xye h LYS 127 Ca 0.19 -0.21 -0.00 0.00 -1.87 0.00 0.00 60.65 58.76 1xye h LYS 127 Cb 0.37 -0.15 -0.03 0.00 0.08 0.00 0.00 32.23 32.49 1xye h LYS 127 CO 0.00 0.88 -0.48 0.35 -0.57 0.00 0.00 179.45 179.63 1xye h PHE 128 N 0.96 -1.35 0.00 -1.35 3.57 -0.95 -1.10 116.94 116.72 1xye h PHE 128 Ca 0.22 0.02 -0.05 0.00 3.53 0.00 0.00 57.97 61.69 1xye h PHE 128 Cb 0.26 0.54 -0.01 0.00 2.79 0.00 0.00 35.95 39.54 1xye h PHE 128 CO 0.02 -0.61 -0.25 -0.07 -2.23 0.00 0.00 178.31 175.17 1xye h LEU 129 N -0.86 0.00 -0.86 0.59 3.38 -1.21 0.17 115.31 116.52 1xye h LEU 129 Ca -0.03 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.89 1xye h LEU 129 Cb 0.80 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.51 1xye h LEU 129 CO -0.15 0.25 0.27 0.00 0.09 0.00 0.00 178.44 178.90 1xye h ALA 130 N 1.75 1.09 -0.16 1.53 0.00 -1.21 -0.63 119.26 121.63 1xye h ALA 130 Ca -0.00 -0.20 -0.19 0.00 0.00 0.00 0.00 54.91 54.51 1xye h ALA 130 Cb 0.54 -0.29 0.01 0.00 0.00 0.00 0.00 17.79 18.05 1xye h ALA 130 CO 0.03 0.64 -0.66 0.77 0.00 0.00 0.00 179.25 180.03 1xye h SER 131 N 1.07 0.86 -0.09 0.00 0.02 0.27 -1.49 113.55 114.19 1xye h SER 131 Ca 0.24 -0.61 0.03 0.00 -0.84 0.00 0.00 61.79 60.60 1xye h SER 131 Cb 0.24 -0.25 -0.03 0.00 0.14 0.00 0.00 62.40 62.50 1xye h SER 131 CO -0.02 1.33 -0.07 0.58 -1.14 0.00 0.00 176.83 177.51 1xye h VAL 132 N 0.44 0.78 -0.54 2.27 2.07 -0.65 -2.27 116.25 118.35 1xye h VAL 132 Ca -0.04 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.56 1xye h VAL 132 Cb 1.28 0.78 -0.06 0.00 -1.52 0.00 0.00 31.29 31.78 1xye h VAL 132 CO 0.14 0.00 0.21 0.28 0.02 0.00 0.00 177.57 178.21 1xye h SER 133 N -0.09 0.23 -0.78 0.57 0.02 -1.07 -2.03 113.55 110.41 1xye h SER 133 Ca 0.06 0.06 0.06 0.00 -0.84 0.00 0.00 61.79 61.13 1xye h SER 133 Cb 0.18 0.03 -0.06 0.00 0.14 0.00 0.00 62.40 62.69 1xye h SER 133 CO -0.14 0.15 0.47 0.74 -1.14 0.00 0.00 176.83 176.91 1xye h THR 134 N 0.40 1.03 -0.46 -2.27 2.02 -1.11 -2.70 112.91 109.82 1xye h THR 134 Ca 0.26 -0.30 -0.07 0.00 0.77 0.00 0.00 66.41 67.08 1xye h THR 134 Cb 0.27 0.09 -0.02 0.00 -1.74 0.00 0.00 68.15 66.75 1xye h THR 134 CO -0.25 0.16 0.03 0.58 0.37 0.00 0.00 175.52 176.41 1xye h VAL 135 N 0.86 1.26 0.00 3.16 2.07 -0.81 -2.24 116.25 120.55 1xye h VAL 135 Ca 0.34 -0.99 0.00 0.00 0.82 0.00 0.00 66.70 66.86 1xye h VAL 135 Cb 0.15 1.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.93 1xye h VAL 135 CO -0.17 0.35 0.00 0.18 0.02 0.00 0.00 177.57 177.95 1xye n LEU 136 N -4.41 0.00 -0.17 2.57 4.77 -0.82 -2.13 117.00 116.82 1xye n LEU 136 Ca 0.00 0.47 0.03 0.00 -0.03 0.00 0.00 56.01 56.48 1xye n LEU 136 Cb 0.28 -0.47 0.01 0.00 -2.33 0.00 0.00 43.42 40.92 1xye n LEU 136 CO 0.41 -0.19 0.27 0.41 -1.33 0.00 0.00 177.39 176.96 1xye n THR 137 N -1.47 0.00 0.25 -5.08 -1.04 -1.03 -4.53 114.28 101.38 1xye n THR 137 Ca 0.05 -0.48 0.12 0.00 -2.04 0.00 0.00 64.05 61.70 1xye n THR 137 Cb 0.20 1.09 0.62 0.00 -1.82 0.00 0.00 70.33 70.42 1xye n THR 137 CO 0.00 0.00 0.00 0.77 -0.64 0.00 0.00 175.07 175.20 1xye h SER 138 N 0.83 0.00 -0.34 8.00 4.64 -0.87 -2.85 113.55 122.97 1xye h SER 138 Ca 0.00 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.31 1xye h SER 138 Cb 0.20 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.28 1xye h SER 138 CO 0.00 0.15 0.01 0.29 -0.87 0.00 0.00 176.83 176.41 1xye n LYS 139 N -3.44 3.28 0.21 4.77 5.02 -1.26 -4.58 118.16 122.16 1xye n LYS 139 Ca -0.01 -2.93 0.08 0.00 -2.02 0.00 0.00 58.31 53.43 1xye n LYS 139 Cb 0.33 -1.94 0.43 0.00 -0.02 0.00 0.00 35.03 33.82 1xye n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 1xye h TYR 140 N 2.21 0.00 0.00 2.13 -1.99 -1.84 -3.46 116.97 114.02 1xye h TYR 140 Ca 0.02 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.75 1xye h TYR 140 Cb 1.58 0.00 0.00 0.00 2.00 0.00 0.00 36.73 40.31 1xye h TYR 140 CO 0.65 0.30 0.00 2.89 -0.00 0.00 0.00 178.16 182.00