#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ird s LEU 2 N 0.00 4.26 0.81 7.52 1.02 -1.26 -5.08 118.68 125.94 1ird s LEU 2 Ca 0.00 0.77 -0.12 0.00 0.02 0.00 0.00 54.13 54.80 1ird s LEU 2 Cb 0.00 -2.67 0.08 0.00 0.02 0.00 0.00 46.19 43.62 1ird s LEU 2 CO 0.00 -0.01 1.14 -0.94 0.02 0.00 0.00 176.35 176.56 1ird s SER 3 N 0.67 4.51 0.22 2.29 1.04 -1.26 -4.88 113.70 116.28 1ird s SER 3 Ca 0.25 0.95 -0.08 0.00 0.48 0.00 0.00 55.95 57.55 1ird s SER 3 Cb -0.15 -1.56 0.31 0.00 0.10 0.00 0.00 66.02 64.72 1ird s SER 3 CO 0.10 -1.92 1.78 -0.65 0.98 0.00 0.00 173.24 173.53 1ird h PRO 4 N -1.06 0.58 -0.59 4.02 0.11 -2.00 -1.58 132.00 131.47 1ird h PRO 4 Ca -0.47 -0.03 -0.05 0.00 0.11 0.00 0.00 66.00 65.56 1ird h PRO 4 Cb 1.31 -0.13 -0.03 0.00 0.11 0.00 0.00 31.00 32.26 1ird h PRO 4 CO 0.64 0.38 0.19 0.00 -0.21 0.00 0.00 178.00 179.00 1ird h ALA 5 N 1.41 1.21 -0.72 -0.75 0.00 -1.99 -1.23 119.26 117.19 1ird h ALA 5 Ca 0.33 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 1ird h ALA 5 Cb 0.33 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.85 1ird h ALA 5 CO -0.25 0.56 0.38 -0.44 0.00 0.00 0.00 179.25 179.50 1ird h ASP 6 N 0.87 0.91 -0.21 0.00 3.32 -1.68 0.16 116.42 119.78 1ird h ASP 6 Ca 0.20 -0.10 -0.02 0.00 0.02 0.00 0.00 57.03 57.13 1ird h ASP 6 Cb 0.25 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.56 1ird h ASP 6 CO -0.01 0.75 0.07 0.11 -1.72 0.00 0.00 179.24 178.44 1ird h LYS 7 N 0.99 0.32 -0.68 3.56 1.57 -0.92 -0.78 116.57 120.63 1ird h LYS 7 Ca 0.25 -0.07 0.06 0.00 -1.87 0.00 0.00 60.65 59.03 1ird h LYS 7 Cb 0.05 -0.05 -0.06 0.00 0.08 0.00 0.00 32.23 32.26 1ird h LYS 7 CO -0.04 0.40 0.38 1.15 -0.57 0.00 0.00 179.45 180.77 1ird h THR 8 N 0.17 0.96 -0.47 -0.16 2.02 -0.98 -1.67 112.91 112.79 1ird h THR 8 Ca 0.07 -0.24 -0.02 0.00 0.77 0.00 0.00 66.41 66.99 1ird h THR 8 Cb 0.21 0.21 -0.02 0.00 -1.74 0.00 0.00 68.15 66.81 1ird h THR 8 CO -0.00 0.13 0.20 0.78 0.37 0.00 0.00 175.52 177.00 1ird h ASN 9 N 0.69 0.63 -0.29 4.18 -0.26 -0.35 -1.35 115.58 118.83 1ird h ASN 9 Ca 0.31 -0.15 -0.06 0.00 -0.56 0.00 0.00 56.30 55.84 1ird h ASN 9 Cb 0.20 -0.16 -0.01 0.00 -1.06 0.00 0.00 38.32 37.28 1ird h ASN 9 CO -0.19 0.61 -0.04 0.58 -1.06 0.00 0.00 177.43 177.33 1ird h VAL 10 N 0.61 1.27 -0.73 2.81 2.07 -1.02 -1.45 116.25 119.81 1ird h VAL 10 Ca 0.16 -1.03 0.01 0.00 0.82 0.00 0.00 66.70 66.66 1ird h VAL 10 Cb 0.16 1.35 -0.04 0.00 -1.52 0.00 0.00 31.29 31.25 1ird h VAL 10 CO -0.02 0.33 0.48 0.11 0.02 0.00 0.00 177.57 178.50 1ird h LYS 11 N 0.32 0.96 -0.10 1.57 1.57 -1.18 0.01 116.57 119.71 1ird h LYS 11 Ca 0.08 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 58.79 1ird h LYS 11 Cb 0.50 -0.22 -0.00 0.00 0.08 0.00 0.00 32.23 32.59 1ird h LYS 11 CO 0.02 0.64 0.02 0.00 -0.57 0.00 0.00 179.45 179.56 1ird h ALA 12 N 1.27 0.14 0.15 3.86 0.00 -1.16 0.10 119.26 123.61 1ird h ALA 12 Ca 0.27 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 1ird h ALA 12 Cb -0.11 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.64 1ird h ALA 12 CO -0.06 -0.23 -0.07 0.00 0.00 0.00 0.00 179.25 178.90 1ird h ALA 13 N 0.81 -0.20 -0.72 0.00 0.00 -1.19 -2.83 119.26 115.14 1ird h ALA 13 Ca 0.03 -0.10 0.02 0.00 0.00 0.00 0.00 54.91 54.87 1ird h ALA 13 Cb 0.26 0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.09 1ird h ALA 13 CO 0.00 -0.55 0.47 2.35 0.00 0.00 0.00 179.25 181.53 1ird h TRP 14 N -0.32 0.87 -0.94 0.00 2.91 -0.99 -1.78 115.95 115.69 1ird h TRP 14 Ca -0.02 0.02 0.24 0.00 1.13 0.00 0.00 58.89 60.26 1ird h TRP 14 Cb 0.25 -0.29 -0.06 0.00 -0.51 0.00 0.00 29.16 28.55 1ird h TRP 14 CO -0.03 0.53 0.64 0.78 -1.03 0.00 0.00 178.44 179.33 1ird h GLY 15 N 0.92 0.65 1.69 2.65 0.00 -0.54 -0.49 103.07 107.96 1ird h GLY 15 Ca 0.27 -0.13 0.00 0.00 0.00 0.00 0.00 47.33 47.47 1ird h GLY 15 CO -0.07 -0.03 0.00 0.28 0.00 0.00 0.00 176.54 176.72 1ird n LYS 16 N -4.45 0.30 0.07 4.80 4.76 -0.67 -3.35 118.16 119.62 1ird n LYS 16 Ca 0.21 0.00 -0.04 0.00 -2.87 0.00 0.00 58.31 55.60 1ird n LYS 16 Cb 0.83 -1.50 0.16 0.00 -1.84 0.00 0.00 35.03 32.68 1ird n LYS 16 CO 0.00 0.00 0.00 0.28 -1.37 0.00 0.00 177.40 176.31 1ird h VAL 17 N 0.00 1.33 0.00 -0.18 2.07 -1.17 -3.48 116.25 114.82 1ird h VAL 17 Ca 0.00 -1.70 0.00 0.00 0.82 0.00 0.00 66.70 65.82 1ird h VAL 17 Cb 0.34 1.77 0.00 0.00 -1.52 0.00 0.00 31.29 31.89 1ird h VAL 17 CO 0.00 0.51 0.00 0.61 0.02 0.00 0.00 177.57 178.71 1ird n GLY 18 N 0.02 2.47 0.00 2.17 0.00 -1.21 -1.25 105.19 107.39 1ird n GLY 18 Ca -0.02 -0.05 0.03 0.00 0.00 0.00 0.00 46.02 45.98 1ird n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ird n ALA 19 N 7.29 1.33 1.51 4.61 0.00 -1.26 -2.29 120.51 131.71 1ird n ALA 19 Ca 0.00 -0.02 0.09 0.00 0.00 0.00 0.00 53.44 53.50 1ird n ALA 19 Cb 0.00 -1.11 0.39 0.00 0.00 0.00 0.00 19.45 18.73 1ird n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1ird n HIS 20 N -1.46 0.15 0.01 0.00 8.25 -0.38 -4.47 115.22 117.31 1ird n HIS 20 Ca 0.02 -0.07 -0.11 0.00 -0.26 0.00 0.00 57.72 57.29 1ird n HIS 20 Cb 0.07 0.00 -0.05 0.00 1.12 0.00 0.00 29.99 31.13 1ird n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1ird h ALA 21 N 3.78 -0.45 -0.65 -1.41 0.00 -1.57 0.38 119.26 119.34 1ird h ALA 21 Ca 0.00 0.01 0.01 0.00 0.00 0.00 0.00 54.91 54.93 1ird h ALA 21 Cb 0.28 0.67 -0.04 0.00 0.00 0.00 0.00 17.79 18.71 1ird h ALA 21 CO 0.00 -0.84 0.42 0.78 0.00 0.00 0.00 179.25 179.61 1ird h GLY 22 N -0.44 0.93 0.86 0.00 0.00 -1.83 -1.47 103.07 101.13 1ird h GLY 22 Ca 0.09 -0.33 0.03 0.00 0.00 0.00 0.00 47.33 47.12 1ird h GLY 22 CO -0.36 0.31 0.42 -2.09 0.00 0.00 0.00 176.54 174.81 1ird h GLU 23 N 0.85 0.79 -0.10 4.80 4.81 -1.71 -0.74 114.58 123.28 1ird h GLU 23 Ca 0.25 -0.05 -0.15 0.00 -0.13 0.00 0.00 59.36 59.28 1ird h GLU 23 Cb -0.06 -0.18 -0.01 0.00 0.63 0.00 0.00 28.75 29.13 1ird h GLU 23 CO -0.07 0.52 -0.58 1.88 -0.73 0.00 0.00 179.01 180.03 1ird h TYR 24 N 0.81 0.41 -0.69 0.92 0.99 -0.62 -0.75 116.97 118.04 1ird h TYR 24 Ca 0.27 -0.15 -0.05 0.00 2.00 0.00 0.00 58.73 60.79 1ird h TYR 24 Cb 0.03 -0.08 -0.03 0.00 1.00 0.00 0.00 36.73 37.65 1ird h TYR 24 CO -0.05 0.83 0.22 0.78 -0.00 0.00 0.00 178.16 179.94 1ird h GLY 25 N 1.34 1.16 1.04 3.88 0.00 -0.85 -0.89 103.07 108.74 1ird h GLY 25 Ca -0.00 -0.68 -0.06 0.00 0.00 0.00 0.00 47.33 46.58 1ird h GLY 25 CO 0.09 0.64 0.15 0.00 0.00 0.00 0.00 176.54 177.42 1ird h ALA 26 N 1.10 0.84 -0.74 3.60 0.00 -0.88 -1.94 119.26 121.24 1ird h ALA 26 Ca 0.22 -0.24 -0.06 0.00 0.00 0.00 0.00 54.91 54.84 1ird h ALA 26 Cb 0.30 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 1ird h ALA 26 CO -0.01 0.56 0.24 1.49 0.00 0.00 0.00 179.25 181.53 1ird h GLU 27 N 0.94 1.14 -0.67 0.00 4.81 -0.88 -1.13 114.58 118.80 1ird h GLU 27 Ca 0.20 -0.24 -0.06 0.00 -0.13 0.00 0.00 59.36 59.13 1ird h GLU 27 Cb 0.37 -0.17 -0.03 0.00 0.63 0.00 0.00 28.75 29.55 1ird h GLU 27 CO 0.00 0.97 0.18 0.00 -0.73 0.00 0.00 179.01 179.43 1ird h ALA 28 N 1.12 0.88 -0.40 2.92 0.00 -0.91 0.59 119.26 123.46 1ird h ALA 28 Ca 0.24 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 1ird h ALA 28 Cb 0.29 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 1ird h ALA 28 CO -0.01 0.59 0.23 -0.07 0.00 0.00 0.00 179.25 179.99 1ird h LEU 29 N 0.99 0.49 -0.62 0.00 3.38 -1.09 -0.16 115.31 118.30 1ird h LEU 29 Ca 0.21 -0.07 0.02 0.00 0.09 0.00 0.00 57.88 58.13 1ird h LEU 29 Cb 0.35 -0.12 -0.04 0.00 0.09 0.00 0.00 40.66 40.94 1ird h LEU 29 CO -0.00 0.41 0.39 -0.08 0.09 0.00 0.00 178.44 179.26 1ird h GLU 30 N 0.52 0.77 -0.80 1.13 4.81 -0.78 -0.09 114.58 120.14 1ird h GLU 30 Ca 0.14 -0.05 0.06 0.00 -0.13 0.00 0.00 59.36 59.38 1ird h GLU 30 Cb 0.02 -0.17 -0.06 0.00 0.63 0.00 0.00 28.75 29.17 1ird h GLU 30 CO -0.03 0.51 0.49 0.00 -0.73 0.00 0.00 179.01 179.25 1ird h ARG 31 N 0.79 0.87 -0.25 1.92 3.08 -0.61 -1.70 114.38 118.48 1ird h ARG 31 Ca 0.24 -0.05 -0.02 0.00 0.07 0.00 0.00 59.98 60.22 1ird h ARG 31 Cb -0.03 -0.20 -0.01 0.00 0.08 0.00 0.00 29.97 29.82 1ird h ARG 31 CO -0.08 0.57 0.07 1.98 -1.07 0.00 0.00 179.97 181.45 1ird h MET 32 N 0.89 0.40 -0.90 0.04 4.05 -0.11 -0.95 114.93 118.36 1ird h MET 32 Ca 0.35 -0.09 -0.02 0.00 -0.28 0.00 0.00 59.70 59.66 1ird h MET 32 Cb 0.16 -0.06 -0.04 0.00 -0.80 0.00 0.00 31.60 30.86 1ird h MET 32 CO -0.17 0.48 0.49 0.74 0.23 0.00 0.00 176.91 178.68 1ird h PHE 33 N 0.24 1.23 -0.06 1.39 0.04 -0.74 0.31 116.94 119.36 1ird h PHE 33 Ca 0.08 -0.03 -0.24 0.00 2.80 0.00 0.00 57.97 60.57 1ird h PHE 33 Cb 0.25 -0.39 0.01 0.00 2.20 0.00 0.00 35.95 38.02 1ird h PHE 33 CO 0.01 0.85 -0.93 -0.07 -0.60 0.00 0.00 178.31 177.57 1ird h LEU 34 N 1.26 0.86 0.04 1.54 3.38 -1.24 -3.29 115.31 117.86 1ird h LEU 34 Ca 0.31 -0.64 -0.25 0.00 0.09 0.00 0.00 57.88 57.39 1ird h LEU 34 Cb 0.03 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.50 1ird h LEU 34 CO -0.05 1.44 -1.27 0.28 0.09 0.00 0.00 178.44 178.93 1ird h SER 35 N 0.42 0.14 -2.43 -0.43 0.02 -1.05 -3.40 113.55 106.82 1ird h SER 35 Ca -0.09 -0.17 -0.59 0.00 -0.84 0.00 0.00 61.79 60.09 1ird h SER 35 Cb 1.57 -0.05 -0.40 0.00 0.14 0.00 0.00 62.40 63.66 1ird h SER 35 CO 0.18 1.14 -0.86 0.49 -1.14 0.00 0.00 176.83 176.64 1ird n PHE 36 N -3.34 0.81 0.33 3.45 3.01 0.09 -4.99 117.46 116.81 1ird n PHE 36 Ca -0.08 -3.72 0.21 0.00 1.01 0.00 0.00 57.45 54.88 1ird n PHE 36 Cb 0.99 -0.20 1.12 0.00 -0.01 0.00 0.00 39.48 41.39 1ird n PHE 36 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1ird h PRO 37 N 5.00 0.00 -0.14 -1.08 0.13 -1.76 -0.25 132.00 133.90 1ird h PRO 37 Ca 0.19 0.00 0.04 0.00 -0.87 0.00 0.00 66.00 65.36 1ird h PRO 37 Cb 0.83 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.96 1ird h PRO 37 CO 0.54 0.00 0.17 1.79 -0.23 0.00 0.00 178.00 180.28 1ird h THR 38 N 0.00 0.44 0.00 1.56 1.35 -1.92 -1.52 112.91 112.82 1ird h THR 38 Ca -0.00 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.86 1ird h THR 38 Cb 0.05 0.86 0.00 0.00 -1.73 0.00 0.00 68.15 67.33 1ird h THR 38 CO 0.00 0.00 0.00 0.71 -0.25 0.00 0.00 175.52 175.98 1ird h THR 39 N 0.00 0.00 0.00 6.82 1.35 -1.36 -3.18 112.91 116.54 1ird h THR 39 Ca 0.07 -0.43 -0.03 0.00 -0.55 0.00 0.00 66.41 65.47 1ird h THR 39 Cb 0.42 1.32 -0.00 0.00 -1.73 0.00 0.00 68.15 68.15 1ird h THR 39 CO -0.00 0.00 -0.12 0.11 -0.25 0.00 0.00 175.52 175.26 1ird h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.45 -3.04 116.57 118.37 1ird h LYS 40 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1ird h LYS 40 Cb 0.55 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.86 1ird h LYS 40 CO 0.00 0.12 0.00 0.25 -0.57 0.00 0.00 179.45 179.25 1ird n THR 41 N -3.58 0.90 1.18 -0.16 -2.24 -1.20 -1.67 114.28 107.50 1ird n THR 41 Ca -0.02 0.24 0.14 0.00 -2.27 0.00 0.00 64.05 62.15 1ird n THR 41 Cb 0.25 -1.12 0.67 0.00 -2.10 0.00 0.00 70.33 68.04 1ird n THR 41 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 1ird n TYR 42 N -1.98 0.00 -2.84 4.78 4.01 -1.15 -4.19 117.16 115.80 1ird n TYR 42 Ca 0.03 0.00 -0.23 0.00 -0.16 0.00 0.00 57.90 57.54 1ird n TYR 42 Cb 0.20 -0.40 -0.02 0.00 -0.31 0.00 0.00 39.34 38.82 1ird n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1ird n PHE 43 N -1.40 2.70 0.27 -0.72 3.01 -0.67 -4.88 117.46 115.78 1ird n PHE 43 Ca 0.10 -3.58 0.15 0.00 1.01 0.00 0.00 57.45 55.14 1ird n PHE 43 Cb 0.29 -0.36 0.77 0.00 -0.01 0.00 0.00 39.48 40.17 1ird n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1ird h PRO 44 N 2.88 0.00 -0.01 -1.08 0.13 -1.74 -2.48 132.00 129.70 1ird h PRO 44 Ca 0.14 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.27 1ird h PRO 44 Cb 0.80 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.93 1ird h PRO 44 CO 0.72 0.09 -0.11 -2.39 -0.23 0.00 0.00 178.00 176.07 1ird n HIS 45 N -3.42 0.00 -4.32 1.56 1.44 -1.26 -4.82 115.22 104.41 1ird n HIS 45 Ca -0.01 0.00 -0.31 0.00 -2.01 0.00 0.00 57.72 55.38 1ird n HIS 45 Cb 0.25 -0.09 -0.10 0.00 0.12 0.00 0.00 29.99 30.18 1ird n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1ird s PHE 46 N -2.29 2.90 -0.07 -1.40 2.99 -0.94 -5.10 117.98 114.08 1ird s PHE 46 Ca 0.32 -0.05 -0.24 0.00 0.00 0.00 0.00 56.93 56.96 1ird s PHE 46 Cb 0.20 -1.56 -0.03 0.00 0.00 0.00 0.00 43.02 41.62 1ird s PHE 46 CO 0.43 0.42 0.72 0.34 -0.00 0.00 0.00 175.22 177.14 1ird s ASP 47 N -1.79 7.00 0.00 1.36 -1.08 -1.26 -4.96 116.67 115.94 1ird s ASP 47 Ca 0.20 1.21 0.23 0.00 -0.52 0.00 0.00 52.55 53.67 1ird s ASP 47 Cb -0.11 -2.42 0.60 0.00 -1.46 0.00 0.00 42.92 39.52 1ird s ASP 47 CO 0.12 -0.14 1.51 0.18 0.52 0.00 0.00 175.17 177.35 1ird n LEU 48 N 3.88 3.86 -4.74 -1.34 4.77 -1.26 -4.51 117.00 117.66 1ird n LEU 48 Ca -0.01 -1.87 -0.31 0.00 -0.03 0.00 0.00 56.01 53.80 1ird n LEU 48 Cb 0.51 -0.43 0.12 0.00 -2.33 0.00 0.00 43.42 41.28 1ird n LEU 48 CO 0.47 0.93 0.69 -0.94 -1.33 0.00 0.00 177.39 177.21 1ird s SER 49 N -1.13 3.99 0.31 -1.43 1.04 -1.26 -4.90 113.70 110.33 1ird s SER 49 Ca 0.47 1.82 -0.29 0.00 0.48 0.00 0.00 55.95 58.43 1ird s SER 49 Cb 0.25 -2.46 -0.12 0.00 0.10 0.00 0.00 66.02 63.79 1ird s SER 49 CO 0.33 -2.36 1.46 1.57 0.98 0.00 0.00 173.24 175.22 1ird n HIS 50 N -3.73 2.61 -0.87 5.02 -0.00 -1.26 -1.78 115.22 115.20 1ird n HIS 50 Ca 0.09 0.41 0.00 0.00 0.46 0.00 0.00 57.72 58.68 1ird n HIS 50 Cb 0.53 -2.51 0.00 0.00 -0.12 0.00 0.00 29.99 27.89 1ird n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1ird n GLY 51 N 1.42 0.59 3.69 1.57 0.00 -1.26 -5.00 105.19 106.20 1ird n GLY 51 Ca 0.06 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.66 1ird n GLY 51 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1ird s SER 52 N -2.08 6.46 0.51 1.61 0.15 -0.73 -4.86 113.70 114.76 1ird s SER 52 Ca 0.00 2.70 0.21 0.00 0.70 0.00 0.00 55.95 59.56 1ird s SER 52 Cb 0.00 -2.57 1.35 0.00 -1.71 0.00 0.00 66.02 63.09 1ird s SER 52 CO 0.00 -0.98 2.11 0.00 1.20 0.00 0.00 173.24 175.57 1ird h ALA 53 N 8.56 1.65 -0.08 5.45 0.00 -1.91 -0.98 119.26 131.95 1ird h ALA 53 Ca -0.45 -0.08 -0.18 0.00 0.00 0.00 0.00 54.91 54.20 1ird h ALA 53 Cb 1.21 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 19.00 1ird h ALA 53 CO 0.94 0.11 -0.67 1.96 0.00 0.00 0.00 179.25 181.59 1ird h GLN 54 N 0.00 0.59 -0.45 0.00 4.20 -1.89 -0.98 115.11 116.59 1ird h GLN 54 Ca -0.00 -0.53 -0.10 0.00 0.06 0.00 0.00 58.65 58.08 1ird h GLN 54 Cb 0.17 0.12 -0.02 0.00 0.30 0.00 0.00 27.48 28.06 1ird h GLN 54 CO 0.01 1.15 -0.11 0.28 -0.67 0.00 0.00 178.83 179.49 1ird h VAL 55 N 0.22 1.26 -0.26 -0.54 2.07 -1.73 -0.45 116.25 116.82 1ird h VAL 55 Ca -0.06 -1.18 -0.00 0.00 0.82 0.00 0.00 66.70 66.28 1ird h VAL 55 Cb 1.32 1.03 -0.01 0.00 -1.52 0.00 0.00 31.29 32.11 1ird h VAL 55 CO 0.14 0.41 0.15 0.11 0.02 0.00 0.00 177.57 178.39 1ird h LYS 56 N 0.73 0.35 -0.52 1.57 1.57 -1.09 0.15 116.57 119.33 1ird h LYS 56 Ca 0.12 -0.04 -0.10 0.00 -1.87 0.00 0.00 60.65 58.76 1ird h LYS 56 Cb 0.60 -0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.82 1ird h LYS 56 CO 0.04 0.30 -0.08 0.78 -0.57 0.00 0.00 179.45 179.93 1ird h GLY 57 N 0.31 1.02 1.67 3.86 0.00 -1.00 -2.77 103.07 106.16 1ird h GLY 57 Ca 0.09 -0.78 -0.10 0.00 0.00 0.00 0.00 47.33 46.54 1ird h GLY 57 CO -0.02 0.72 -0.32 0.84 0.00 0.00 0.00 176.54 177.76 1ird h HIS 58 N 0.85 0.43 -0.37 5.60 -0.00 -0.69 -2.66 115.15 118.32 1ird h HIS 58 Ca 0.14 -0.10 -0.03 0.00 -0.00 0.00 0.00 60.37 60.39 1ird h HIS 58 Cb 0.61 -0.10 -0.02 0.00 -0.00 0.00 0.00 27.41 27.90 1ird h HIS 58 CO 0.04 0.66 0.12 0.78 -0.00 0.00 0.00 177.93 179.52 1ird h GLY 59 N 1.08 0.56 1.24 5.26 0.00 -0.45 -0.14 103.07 110.62 1ird h GLY 59 Ca 0.04 -0.27 -0.08 0.00 0.00 0.00 0.00 47.33 47.02 1ird h GLY 59 CO 0.06 0.26 0.05 1.70 0.00 0.00 0.00 176.54 178.60 1ird h LYS 60 N 0.52 0.93 -0.38 4.80 1.63 -1.21 -0.74 116.57 122.12 1ird h LYS 60 Ca 0.13 -0.25 -0.07 0.00 -0.85 0.00 0.00 60.65 59.60 1ird h LYS 60 Cb 0.16 -0.11 -0.01 0.00 -0.60 0.00 0.00 32.23 31.67 1ird h LYS 60 CO -0.01 0.89 -0.05 0.87 -3.45 0.00 0.00 179.45 177.70 1ird h LYS 61 N 0.87 0.70 -0.48 1.90 1.57 -1.08 -0.25 116.57 119.80 1ird h LYS 61 Ca 0.17 -0.25 -0.03 0.00 -1.87 0.00 0.00 60.65 58.67 1ird h LYS 61 Cb 0.44 -0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.69 1ird h LYS 61 CO 0.02 0.83 0.19 0.28 -0.57 0.00 0.00 179.45 180.19 1ird h VAL 62 N 0.51 1.21 -0.66 0.50 2.07 -0.89 -1.24 116.25 117.75 1ird h VAL 62 Ca 0.10 -0.66 -0.01 0.00 0.82 0.00 0.00 66.70 66.95 1ird h VAL 62 Cb 0.55 0.75 -0.03 0.00 -1.52 0.00 0.00 31.29 31.04 1ird h VAL 62 CO 0.03 0.25 0.37 0.00 0.02 0.00 0.00 177.57 178.24 1ird h ALA 63 N 1.03 0.84 -0.77 1.67 0.00 -0.96 -1.46 119.26 119.62 1ird h ALA 63 Ca 0.16 -0.10 0.01 0.00 0.00 0.00 0.00 54.91 54.98 1ird h ALA 63 Cb 0.20 -0.26 -0.04 0.00 0.00 0.00 0.00 17.79 17.69 1ird h ALA 63 CO -0.01 0.34 0.51 -0.44 0.00 0.00 0.00 179.25 179.65 1ird h ASP 64 N 0.90 0.88 -0.58 0.00 3.32 -0.59 0.54 116.42 120.88 1ird h ASP 64 Ca 0.23 -0.02 -0.11 0.00 0.02 0.00 0.00 57.03 57.15 1ird h ASP 64 Cb 0.02 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.33 1ird h ASP 64 CO -0.04 0.63 -0.06 0.00 -1.72 0.00 0.00 179.24 178.05 1ird h ALA 65 N 1.52 0.78 -0.72 3.45 0.00 -0.72 -1.31 119.26 122.27 1ird h ALA 65 Ca 0.28 -0.34 -0.05 0.00 0.00 0.00 0.00 54.91 54.81 1ird h ALA 65 Cb -0.11 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.44 1ird h ALA 65 CO -0.06 0.67 0.25 -0.07 0.00 0.00 0.00 179.25 180.03 1ird h LEU 66 N 0.95 1.03 -1.02 0.00 3.38 -0.76 -1.57 115.31 117.32 1ird h LEU 66 Ca 0.16 -0.20 -0.07 0.00 0.09 0.00 0.00 57.88 57.86 1ird h LEU 66 Cb 0.63 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 41.09 1ird h LEU 66 CO 0.04 0.95 -0.05 0.71 0.09 0.00 0.00 178.44 180.18 1ird h THR 67 N 1.05 1.23 -0.42 0.22 1.35 -0.64 -0.08 112.91 115.62 1ird h THR 67 Ca 0.23 -0.99 0.01 0.00 -0.55 0.00 0.00 66.41 65.12 1ird h THR 67 Cb 0.27 0.99 -0.03 0.00 -1.73 0.00 0.00 68.15 67.66 1ird h THR 67 CO -0.01 0.34 0.26 -1.13 -0.25 0.00 0.00 175.52 174.72 1ird h ASN 68 N 0.60 0.43 -0.68 5.36 -1.24 -0.96 0.38 115.58 119.47 1ird h ASN 68 Ca 0.12 -0.00 -0.05 0.00 0.71 0.00 0.00 56.30 57.08 1ird h ASN 68 Cb 0.46 -0.09 -0.03 0.00 0.73 0.00 0.00 38.32 39.38 1ird h ASN 68 CO 0.02 0.31 0.25 0.00 -1.29 0.00 0.00 177.43 176.72 1ird h ALA 69 N 1.18 0.89 -0.33 1.57 0.00 -0.77 -0.82 119.26 120.98 1ird h ALA 69 Ca 0.16 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.87 1ird h ALA 69 Cb -0.02 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.49 1ird h ALA 69 CO -0.06 0.54 0.19 0.28 0.00 0.00 0.00 179.25 180.20 1ird h VAL 70 N 0.98 1.12 0.00 0.00 2.07 -0.69 -1.44 116.25 118.29 1ird h VAL 70 Ca 0.22 -0.30 -0.03 0.00 0.82 0.00 0.00 66.70 67.41 1ird h VAL 70 Cb 0.25 0.73 -0.00 0.00 -1.52 0.00 0.00 31.29 30.75 1ird h VAL 70 CO -0.01 0.12 -0.16 0.00 0.02 0.00 0.00 177.57 177.54 1ird h ALA 71 N 1.07 1.30 -0.81 1.67 0.00 -0.73 -3.11 119.26 118.65 1ird h ALA 71 Ca 0.12 -0.15 -0.46 0.00 0.00 0.00 0.00 54.91 54.42 1ird h ALA 71 Cb 0.03 -0.03 -0.42 0.00 0.00 0.00 0.00 17.79 17.38 1ird h ALA 71 CO -0.02 0.20 -0.92 0.72 0.00 0.00 0.00 179.25 179.24 1ird n HIS 72 N -3.71 2.34 0.29 0.00 8.25 -0.33 -4.88 115.22 117.17 1ird n HIS 72 Ca -0.02 -2.39 0.14 0.00 -0.26 0.00 0.00 57.72 55.19 1ird n HIS 72 Cb 0.28 -0.27 0.87 0.00 1.12 0.00 0.00 29.99 31.98 1ird n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1ird h VAL 73 N 3.20 0.60 -0.01 1.59 3.04 -1.19 0.07 116.25 123.55 1ird h VAL 73 Ca 0.19 -0.04 0.00 0.00 -1.01 0.00 0.00 66.70 65.84 1ird h VAL 73 Cb 1.34 1.02 0.00 0.00 -2.01 0.00 0.00 31.29 31.64 1ird h VAL 73 CO 0.60 0.01 -0.13 0.47 -1.01 0.00 0.00 177.57 177.51 1ird n ASP 74 N -3.93 0.67 -2.77 3.17 10.43 -1.26 -4.00 116.55 118.87 1ird n ASP 74 Ca -0.03 -0.75 -0.04 0.00 2.57 0.00 0.00 54.79 56.54 1ird n ASP 74 Cb 0.09 -0.01 0.04 0.00 1.84 0.00 0.00 41.12 43.08 1ird n ASP 74 CO 0.00 0.00 0.00 -0.67 -1.07 0.00 0.00 177.20 175.46 1ird n ASP 75 N -0.78 1.52 -0.18 -2.24 4.64 -0.02 -4.96 116.55 114.52 1ird n ASP 75 Ca 0.15 -2.30 -0.11 0.00 -1.38 0.00 0.00 54.79 51.15 1ird n ASP 75 Cb 0.29 -0.50 0.01 0.00 -1.04 0.00 0.00 41.12 39.88 1ird n ASP 75 CO 0.00 0.00 0.00 -0.03 -0.82 0.00 0.00 177.20 176.35 1ird h MET 76 N 2.77 1.02 -0.78 -0.67 4.05 -1.60 -1.37 114.93 118.35 1ird h MET 76 Ca -0.12 -0.39 0.14 0.00 -0.28 0.00 0.00 59.70 59.05 1ird h MET 76 Cb 1.23 -0.06 -0.09 0.00 -0.80 0.00 0.00 31.60 31.88 1ird h MET 76 CO 0.31 1.08 0.35 -1.35 0.23 0.00 0.00 176.91 177.53 1ird h PRO 77 N 0.89 0.49 -0.23 0.39 0.11 -1.93 -1.28 132.00 130.45 1ird h PRO 77 Ca 0.13 -0.03 -0.09 0.00 0.11 0.00 0.00 66.00 66.12 1ird h PRO 77 Cb 0.70 -0.11 -0.00 0.00 0.11 0.00 0.00 31.00 31.70 1ird h PRO 77 CO 0.05 0.33 -0.21 -0.97 -0.21 0.00 0.00 178.00 176.99 1ird h ASN 78 N 0.51 0.58 -0.68 -2.05 -1.24 -1.90 -2.19 115.58 108.61 1ird h ASN 78 Ca 0.43 -0.47 0.01 0.00 0.71 0.00 0.00 56.30 56.97 1ird h ASN 78 Cb 0.63 -0.16 -0.03 0.00 0.73 0.00 0.00 38.32 39.48 1ird h ASN 78 CO -0.38 0.93 0.45 0.00 -1.29 0.00 0.00 177.43 177.13 1ird h ALA 79 N 0.67 1.51 -0.60 1.57 0.00 -0.82 -2.68 119.26 118.90 1ird h ALA 79 Ca 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1ird h ALA 79 Cb 0.76 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.28 1ird h ALA 79 CO 0.05 0.46 0.00 1.28 0.00 0.00 0.00 179.25 181.04 1ird n LEU 80 N -4.43 3.94 -0.15 0.00 4.77 -0.52 -4.65 117.00 115.96 1ird n LEU 80 Ca 0.07 -2.17 -0.05 0.00 -0.03 0.00 0.00 56.01 53.83 1ird n LEU 80 Cb 0.04 -0.46 0.04 0.00 -2.33 0.00 0.00 43.42 40.71 1ird n LEU 80 CO 0.36 0.87 1.02 -1.28 -1.33 0.00 0.00 177.39 177.03 1ird h SER 81 N 3.59 0.37 -0.69 -1.43 0.87 -1.03 0.12 113.55 115.36 1ird h SER 81 Ca 0.00 0.02 -0.04 0.00 -1.23 0.00 0.00 61.79 60.54 1ird h SER 81 Cb 1.08 -0.05 -0.03 0.00 -0.44 0.00 0.00 62.40 62.96 1ird h SER 81 CO 0.07 0.26 0.26 0.00 -0.53 0.00 0.00 176.83 176.89 1ird h ALA 82 N 1.25 0.89 -0.21 6.23 0.00 -1.83 -1.14 119.26 124.45 1ird h ALA 82 Ca 0.20 -0.19 -0.08 0.00 0.00 0.00 0.00 54.91 54.85 1ird h ALA 82 Cb 0.10 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 1ird h ALA 82 CO -0.14 0.53 -0.21 1.25 0.00 0.00 0.00 179.25 180.68 1ird h LEU 83 N 0.98 0.37 -0.43 0.00 5.85 -1.72 -1.06 115.31 119.30 1ird h LEU 83 Ca 0.23 -0.11 -0.07 0.00 0.84 0.00 0.00 57.88 58.77 1ird h LEU 83 Cb 0.23 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.14 1ird h LEU 83 CO -0.02 0.60 0.01 0.28 -0.34 0.00 0.00 178.44 178.97 1ird h SER 84 N 0.35 0.74 -0.60 1.25 0.02 -0.35 -1.10 113.55 113.85 1ird h SER 84 Ca 0.06 -0.30 0.02 0.00 -0.84 0.00 0.00 61.79 60.73 1ird h SER 84 Cb 0.57 -0.20 -0.04 0.00 0.14 0.00 0.00 62.40 62.87 1ird h SER 84 CO 0.04 0.86 0.37 0.44 -1.14 0.00 0.00 176.83 177.40 1ird h ASP 85 N 0.59 0.60 -0.10 3.07 3.32 -1.00 -2.06 116.42 120.83 1ird h ASP 85 Ca 0.12 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.17 1ird h ASP 85 Cb 0.48 -0.13 -0.00 0.00 0.22 0.00 0.00 39.33 39.90 1ird h ASP 85 CO 0.02 0.42 0.05 0.25 -1.72 0.00 0.00 179.24 178.27 1ird h LEU 86 N 0.73 0.14 -0.68 1.55 5.85 -0.87 0.34 115.31 122.36 1ird h LEU 86 Ca 0.24 -0.12 -0.13 0.00 0.84 0.00 0.00 57.88 58.71 1ird h LEU 86 Cb 0.01 -0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.00 1ird h LEU 86 CO -0.10 0.21 -0.43 0.45 -0.34 0.00 0.00 178.44 178.24 1ird h HIS 87 N 0.05 0.62 0.02 1.25 3.86 -1.11 -0.51 115.15 119.32 1ird h HIS 87 Ca 0.04 -0.19 -0.17 0.00 -1.16 0.00 0.00 60.37 58.89 1ird h HIS 87 Cb 0.11 -0.13 -0.02 0.00 1.06 0.00 0.00 27.41 28.43 1ird h HIS 87 CO -0.03 0.86 -0.91 0.00 0.86 0.00 0.00 177.93 178.71 1ird h ALA 88 N 1.11 0.17 0.01 2.45 0.00 -1.33 -0.24 119.26 121.44 1ird h ALA 88 Ca 0.03 -0.98 -0.02 0.00 0.00 0.00 0.00 54.91 53.93 1ird h ALA 88 Cb 0.93 0.48 0.00 0.00 0.00 0.00 0.00 17.79 19.20 1ird h ALA 88 CO 0.08 0.52 -0.10 0.45 0.00 0.00 0.00 179.25 180.20 1ird h HIS 89 N -0.89 0.08 0.04 0.00 3.86 -1.02 -2.95 115.15 114.27 1ird h HIS 89 Ca -0.24 -0.05 -0.19 0.00 -1.16 0.00 0.00 60.37 58.73 1ird h HIS 89 Cb 1.29 -0.01 -0.01 0.00 1.06 0.00 0.00 27.41 29.74 1ird h HIS 89 CO 0.16 0.97 -0.97 -0.22 0.86 0.00 0.00 177.93 178.73 1ird h LYS 90 N -0.84 0.09 0.00 2.45 3.64 -1.53 -3.39 116.57 116.99 1ird h LYS 90 Ca -0.02 -0.15 0.00 0.00 -1.27 0.00 0.00 60.65 59.21 1ird h LYS 90 Cb 1.01 0.06 0.00 0.00 -0.41 0.00 0.00 32.23 32.89 1ird h LYS 90 CO 0.02 1.07 -0.92 -0.07 -2.27 0.00 0.00 179.45 177.28 1ird h LEU 91 N -0.75 0.00 -1.03 5.20 3.38 -1.19 -3.48 115.31 117.44 1ird h LEU 91 Ca -0.24 -0.03 -0.44 0.00 0.09 0.00 0.00 57.88 57.26 1ird h LEU 91 Cb 1.39 0.00 0.04 0.00 0.09 0.00 0.00 40.66 42.18 1ird h LEU 91 CO -0.06 0.02 -0.74 0.54 0.09 0.00 0.00 178.44 178.29 1ird n ARG 92 N -2.62 -6.39 -2.12 1.13 5.12 -0.63 -4.90 116.66 106.25 1ird n ARG 92 Ca 0.01 0.69 -0.42 0.00 -1.93 0.00 0.00 57.85 56.19 1ird n ARG 92 Cb 0.53 -5.62 -0.03 0.00 -1.16 0.00 0.00 32.46 26.19 1ird n ARG 92 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 1ird s VAL 93 N -3.34 3.35 0.15 1.55 1.01 -0.20 -4.94 120.40 117.99 1ird s VAL 93 Ca 0.56 0.86 -0.32 0.00 0.00 0.00 0.00 61.98 63.08 1ird s VAL 93 Cb -0.27 -3.55 -0.12 0.00 0.00 0.00 0.00 36.38 32.45 1ird s VAL 93 CO 0.79 0.02 1.76 -0.67 0.00 0.00 0.00 175.10 177.00 1ird n ASP 94 N 4.90 3.87 0.04 3.32 -0.08 -1.26 -4.87 116.55 122.47 1ird n ASP 94 Ca 0.13 1.03 0.20 0.00 -1.51 0.00 0.00 54.79 54.64 1ird n ASP 94 Cb 0.42 -1.53 0.72 0.00 2.34 0.00 0.00 41.12 43.06 1ird n ASP 94 CO 0.00 0.00 0.00 1.55 0.12 0.00 0.00 177.20 178.87 1ird h PRO 95 N 7.54 0.00 -0.49 -0.67 0.13 -1.98 -0.45 132.00 136.08 1ird h PRO 95 Ca -0.45 0.00 0.09 0.00 -0.87 0.00 0.00 66.00 64.77 1ird h PRO 95 Cb 1.22 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.32 1ird h PRO 95 CO 0.94 0.00 0.33 0.28 -0.23 0.00 0.00 178.00 179.33 1ird h VAL 96 N 0.00 0.88 0.00 1.56 2.07 -2.03 -2.41 116.25 116.33 1ird h VAL 96 Ca 0.23 -0.09 -0.03 0.00 0.82 0.00 0.00 66.70 67.62 1ird h VAL 96 Cb 0.97 0.60 -0.00 0.00 -1.52 0.00 0.00 31.29 31.34 1ird h VAL 96 CO -0.00 0.05 -0.15 0.78 0.02 0.00 0.00 177.57 178.26 1ird h ASN 97 N 0.26 0.00 0.01 0.57 2.35 -1.44 -2.16 115.58 115.17 1ird h ASN 97 Ca 0.22 0.00 -0.07 0.00 -0.55 0.00 0.00 56.30 55.90 1ird h ASN 97 Cb 0.54 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.90 1ird h ASN 97 CO -0.05 0.15 -0.20 -0.26 -1.65 0.00 0.00 177.43 175.43 1ird h PHE 98 N 0.00 0.36 -0.38 1.19 0.04 -1.59 -1.67 116.94 114.89 1ird h PHE 98 Ca -0.00 -0.06 -0.05 0.00 2.80 0.00 0.00 57.97 60.66 1ird h PHE 98 Cb 0.54 -0.10 -0.02 0.00 2.20 0.00 0.00 35.95 38.58 1ird h PHE 98 CO 0.00 0.52 0.04 0.87 -0.60 0.00 0.00 178.31 179.14 1ird h LYS 99 N 0.31 0.59 -0.07 1.51 1.57 -1.54 -0.71 116.57 118.22 1ird h LYS 99 Ca 0.05 -0.12 -0.06 0.00 -1.87 0.00 0.00 60.65 58.66 1ird h LYS 99 Cb 0.53 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.75 1ird h LYS 99 CO 0.04 0.58 -0.19 -0.07 -0.57 0.00 0.00 179.45 179.24 1ird h LEU 100 N 0.57 0.29 -0.82 2.94 3.38 -1.31 -1.46 115.31 118.90 1ird h LEU 100 Ca 0.12 -0.59 -0.07 0.00 0.09 0.00 0.00 57.88 57.44 1ird h LEU 100 Cb 0.30 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 40.94 1ird h LEU 100 CO 0.01 0.83 0.10 0.25 0.09 0.00 0.00 178.44 179.71 1ird h LEU 101 N -0.23 0.94 -0.51 1.67 5.85 -1.28 -1.75 115.31 119.99 1ird h LEU 101 Ca -0.00 -0.21 0.02 0.00 0.84 0.00 0.00 57.88 58.52 1ird h LEU 101 Cb 0.79 -0.25 -0.03 0.00 0.37 0.00 0.00 40.66 41.54 1ird h LEU 101 CO 0.04 0.94 0.32 0.28 -0.34 0.00 0.00 178.44 179.68 1ird h SER 102 N 0.93 0.53 -0.75 1.25 0.02 -1.08 0.69 113.55 115.14 1ird h SER 102 Ca 0.19 -0.00 0.01 0.00 -0.84 0.00 0.00 61.79 61.14 1ird h SER 102 Cb 0.40 -0.12 -0.04 0.00 0.14 0.00 0.00 62.40 62.79 1ird h SER 102 CO 0.01 0.38 0.49 -0.74 -1.14 0.00 0.00 176.83 175.83 1ird h HIS 103 N 0.65 0.94 -0.03 3.45 -0.00 -1.04 -1.67 115.15 117.45 1ird h HIS 103 Ca 0.20 0.02 -0.09 0.00 -0.00 0.00 0.00 60.37 60.50 1ird h HIS 103 Cb -0.02 -0.32 -0.01 0.00 -0.00 0.00 0.00 27.41 27.06 1ird h HIS 103 CO -0.05 0.60 -0.39 0.00 -0.00 0.00 0.00 177.93 178.08 1ird h LEU 105 N 0.06 0.86 -0.58 0.00 3.38 -0.51 -1.40 115.31 117.12 1ird h LEU 105 Ca 0.00 -0.31 0.02 0.00 0.09 0.00 0.00 57.88 57.68 1ird h LEU 105 Cb 0.72 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 41.20 1ird h LEU 105 CO 0.05 0.96 0.37 -0.07 0.09 0.00 0.00 178.44 179.84 1ird h LEU 106 N 0.73 0.61 -0.53 1.67 3.38 -0.72 -1.22 115.31 119.24 1ird h LEU 106 Ca 0.14 -0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.10 1ird h LEU 106 Cb 0.53 -0.14 -0.03 0.00 0.09 0.00 0.00 40.66 41.12 1ird h LEU 106 CO 0.03 0.44 0.31 0.58 0.09 0.00 0.00 178.44 179.88 1ird h VAL 107 N 0.74 1.17 -0.55 1.22 2.07 -0.94 0.00 116.25 119.96 1ird h VAL 107 Ca 0.23 -0.39 -0.02 0.00 0.82 0.00 0.00 66.70 67.34 1ird h VAL 107 Cb -0.02 0.47 -0.03 0.00 -1.52 0.00 0.00 31.29 30.20 1ird h VAL 107 CO -0.08 0.17 0.28 0.74 0.02 0.00 0.00 177.57 178.70 1ird h THR 108 N 0.70 1.20 -0.62 2.57 2.02 -0.93 -0.42 112.91 117.42 1ird h THR 108 Ca 0.19 -0.53 -0.05 0.00 0.77 0.00 0.00 66.41 66.78 1ird h THR 108 Cb 0.01 0.54 -0.03 0.00 -1.74 0.00 0.00 68.15 66.93 1ird h THR 108 CO -0.03 0.22 0.19 -0.07 0.37 0.00 0.00 175.52 176.20 1ird h LEU 109 N 0.74 0.91 -0.94 2.58 3.38 -0.94 -2.30 115.31 118.73 1ird h LEU 109 Ca 0.19 -0.21 -0.03 0.00 0.09 0.00 0.00 57.88 57.92 1ird h LEU 109 Cb 0.09 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 40.57 1ird h LEU 109 CO -0.03 0.88 0.38 0.00 0.09 0.00 0.00 178.44 179.76 1ird h ALA 110 N 1.07 1.17 0.00 1.53 0.00 -0.67 0.13 119.26 122.49 1ird h ALA 110 Ca 0.20 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 54.94 1ird h ALA 110 Cb 0.29 -0.32 -0.00 0.00 0.00 0.00 0.00 17.79 17.77 1ird h ALA 110 CO -0.01 0.63 -0.09 0.00 0.00 0.00 0.00 179.25 179.78 1ird h ALA 111 N 1.29 1.01 0.00 0.00 0.00 -0.66 -3.31 119.26 117.59 1ird h ALA 111 Ca 0.27 -0.08 -0.05 0.00 0.00 0.00 0.00 54.91 55.05 1ird h ALA 111 Cb 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1ird h ALA 111 CO -0.03 0.12 -1.58 0.72 0.00 0.00 0.00 179.25 178.47 1ird n HIS 112 N -3.22 0.00 -3.12 0.00 -0.00 -0.90 -4.82 115.22 103.15 1ird n HIS 112 Ca 0.01 0.00 -0.23 0.00 -0.00 0.00 0.00 57.72 57.50 1ird n HIS 112 Cb 0.37 -0.33 -0.04 0.00 -0.00 0.00 0.00 29.99 29.98 1ird n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1ird n LEU 113 N -2.03 2.38 -0.23 2.41 4.77 0.44 -4.94 117.00 119.81 1ird n LEU 113 Ca -0.06 -5.27 -0.01 0.00 -0.03 0.00 0.00 56.01 50.65 1ird n LEU 113 Cb 0.44 0.11 0.21 0.00 -2.33 0.00 0.00 43.42 41.85 1ird n LEU 113 CO 0.24 2.27 1.20 1.55 -1.33 0.00 0.00 177.39 181.32 1ird h PRO 114 N 3.22 1.02 0.00 3.23 0.13 -1.78 -1.65 132.00 136.16 1ird h PRO 114 Ca 0.12 -0.09 -0.05 0.00 -0.87 0.00 0.00 66.00 65.11 1ird h PRO 114 Cb 0.76 -0.21 -0.01 0.00 0.13 0.00 0.00 31.00 31.67 1ird h PRO 114 CO 0.65 0.71 -0.22 0.00 -0.23 0.00 0.00 178.00 178.90 1ird h ALA 115 N 1.46 1.47 0.00 -0.56 0.00 -1.93 -2.86 119.26 116.84 1ird h ALA 115 Ca 0.27 -0.20 -0.16 0.00 0.00 0.00 0.00 54.91 54.81 1ird h ALA 115 Cb -0.04 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 1ird h ALA 115 CO -0.05 0.28 -0.78 0.93 0.00 0.00 0.00 179.25 179.63 1ird h GLU 116 N 0.00 0.00 -2.35 0.00 3.07 -1.72 -3.39 114.58 110.19 1ird h GLU 116 Ca -0.00 0.00 -0.60 0.00 -0.50 0.00 0.00 59.36 58.26 1ird h GLU 116 Cb 0.44 0.00 -0.13 0.00 -0.84 0.00 0.00 28.75 28.22 1ird h GLU 116 CO 0.03 0.78 1.51 0.34 -1.40 0.00 0.00 179.01 180.26 1ird n PHE 117 N -3.29 1.99 -1.32 4.33 7.35 -0.90 -4.70 117.46 120.92 1ird n PHE 117 Ca 0.01 -2.39 -0.30 0.00 -0.76 0.00 0.00 57.45 54.01 1ird n PHE 117 Cb 0.85 -1.69 0.13 0.00 0.35 0.00 0.00 39.48 39.12 1ird n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1ird s THR 118 N -1.19 2.71 0.24 -2.13 -4.23 -1.26 -4.74 115.64 105.05 1ird s THR 118 Ca 0.58 0.23 -0.05 0.00 -1.18 0.00 0.00 61.69 61.27 1ird s THR 118 Cb 0.27 -2.80 0.22 0.00 1.34 0.00 0.00 72.50 71.53 1ird s THR 118 CO -0.14 -0.30 1.84 -0.65 -0.54 0.00 0.00 174.62 174.84 1ird h PRO 119 N -1.43 0.91 -0.67 3.99 0.11 -1.99 0.77 132.00 133.69 1ird h PRO 119 Ca -0.49 -0.05 -0.06 0.00 0.11 0.00 0.00 66.00 65.51 1ird h PRO 119 Cb 1.28 -0.21 -0.03 0.00 0.11 0.00 0.00 31.00 32.16 1ird h PRO 119 CO 0.56 0.60 0.19 0.00 -0.21 0.00 0.00 178.00 179.15 1ird h ALA 120 N 1.42 0.88 -0.26 -0.75 0.00 -1.96 -1.26 119.26 117.33 1ird h ALA 120 Ca 0.38 -0.22 -0.18 0.00 0.00 0.00 0.00 54.91 54.89 1ird h ALA 120 Cb 0.22 -0.26 -0.00 0.00 0.00 0.00 0.00 17.79 17.75 1ird h ALA 120 CO -0.19 0.57 -0.56 0.28 0.00 0.00 0.00 179.25 179.35 1ird h VAL 121 N 0.98 1.29 -0.46 0.00 2.07 -1.75 -1.15 116.25 117.23 1ird h VAL 121 Ca 0.21 -1.75 0.09 0.00 0.82 0.00 0.00 66.70 66.07 1ird h VAL 121 Cb 0.32 1.67 -0.08 0.00 -1.52 0.00 0.00 31.29 31.69 1ird h VAL 121 CO -0.00 0.57 -0.00 -0.74 0.02 0.00 0.00 177.57 177.41 1ird h HIS 122 N 0.61 -0.04 -0.57 1.57 6.17 -0.71 0.14 115.15 122.32 1ird h HIS 122 Ca 0.01 0.03 -0.03 0.00 0.71 0.00 0.00 60.37 61.09 1ird h HIS 122 Cb 1.15 0.09 -0.03 0.00 2.52 0.00 0.00 27.41 31.14 1ird h HIS 122 CO 0.07 -0.10 0.23 0.00 0.71 0.00 0.00 177.93 178.83 1ird h ALA 123 N 1.41 0.74 -0.63 5.26 0.00 -0.88 0.15 119.26 125.31 1ird h ALA 123 Ca 0.23 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 54.95 1ird h ALA 123 Cb 0.34 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.88 1ird h ALA 123 CO -0.38 0.36 0.29 0.77 0.00 0.00 0.00 179.25 180.28 1ird h SER 124 N 0.79 0.84 -0.67 0.00 0.02 -0.49 -1.01 113.55 113.03 1ird h SER 124 Ca 0.19 -0.14 -0.06 0.00 -0.84 0.00 0.00 61.79 60.94 1ird h SER 124 Cb 0.20 -0.22 -0.03 0.00 0.14 0.00 0.00 62.40 62.50 1ird h SER 124 CO -0.02 0.75 0.18 -0.07 -1.14 0.00 0.00 176.83 176.53 1ird h LEU 125 N 0.87 1.00 -0.44 5.07 3.38 -0.55 0.16 115.31 124.81 1ird h LEU 125 Ca 0.22 -0.23 -0.00 0.00 0.09 0.00 0.00 57.88 57.96 1ird h LEU 125 Cb 0.14 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.61 1ird h LEU 125 CO -0.02 0.97 0.26 -0.78 0.09 0.00 0.00 178.44 178.95 1ird h ASP 126 N 0.99 0.53 -0.77 -0.43 1.82 -0.72 -0.09 116.42 117.74 1ird h ASP 126 Ca 0.21 -0.06 -0.04 0.00 -0.39 0.00 0.00 57.03 56.75 1ird h ASP 126 Cb 0.34 -0.13 -0.03 0.00 0.68 0.00 0.00 39.33 40.19 1ird h ASP 126 CO -0.00 0.43 0.31 0.11 -1.61 0.00 0.00 179.24 178.49 1ird h LYS 127 N 0.58 1.16 -0.13 0.28 1.57 -0.89 -0.19 116.57 118.95 1ird h LYS 127 Ca 0.16 -0.21 -0.00 0.00 -1.87 0.00 0.00 60.65 58.73 1ird h LYS 127 Cb 0.00 -0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.12 1ird h LYS 127 CO -0.03 0.94 0.08 0.35 -0.57 0.00 0.00 179.45 180.21 1ird h PHE 128 N 1.12 0.16 -0.06 -1.35 3.57 -0.69 0.29 116.94 119.98 1ird h PHE 128 Ca 0.26 0.00 -0.11 0.00 3.53 0.00 0.00 57.97 61.65 1ird h PHE 128 Cb 0.21 -0.05 -0.01 0.00 2.79 0.00 0.00 35.95 38.88 1ird h PHE 128 CO 0.02 0.14 -0.45 -0.07 -2.23 0.00 0.00 178.31 175.72 1ird h LEU 129 N 0.14 0.15 -0.87 0.59 3.38 -0.78 -0.62 115.31 117.31 1ird h LEU 129 Ca 0.05 -0.07 -0.08 0.00 0.09 0.00 0.00 57.88 57.87 1ird h LEU 129 Cb 0.02 -0.04 -0.02 0.00 0.09 0.00 0.00 40.66 40.71 1ird h LEU 129 CO -0.01 0.58 -0.02 0.00 0.09 0.00 0.00 178.44 179.08 1ird h ALA 130 N 1.42 1.06 -0.51 1.53 0.00 -0.84 -0.33 119.26 121.59 1ird h ALA 130 Ca 0.01 -0.28 -0.10 0.00 0.00 0.00 0.00 54.91 54.54 1ird h ALA 130 Cb 0.84 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.42 1ird h ALA 130 CO 0.06 0.59 -0.07 0.77 0.00 0.00 0.00 179.25 180.60 1ird h SER 131 N 0.75 0.95 -0.49 0.00 0.02 -0.28 -0.06 113.55 114.44 1ird h SER 131 Ca 0.14 -0.34 0.04 0.00 -0.84 0.00 0.00 61.79 60.79 1ird h SER 131 Cb 0.49 -0.26 -0.04 0.00 0.14 0.00 0.00 62.40 62.73 1ird h SER 131 CO 0.02 1.06 0.26 0.58 -1.14 0.00 0.00 176.83 177.61 1ird h VAL 132 N 0.82 0.97 -0.69 2.27 2.07 -0.99 -1.58 116.25 119.13 1ird h VAL 132 Ca 0.14 -0.17 -0.06 0.00 0.82 0.00 0.00 66.70 67.43 1ird h VAL 132 Cb 0.62 0.43 -0.03 0.00 -1.52 0.00 0.00 31.29 30.78 1ird h VAL 132 CO 0.04 0.09 0.20 0.28 0.02 0.00 0.00 177.57 178.20 1ird h SER 133 N 0.50 1.00 -0.54 0.57 0.02 -0.85 0.22 113.55 114.48 1ird h SER 133 Ca 0.21 -0.19 0.01 0.00 -0.84 0.00 0.00 61.79 60.98 1ird h SER 133 Cb 0.11 -0.26 -0.03 0.00 0.14 0.00 0.00 62.40 62.36 1ird h SER 133 CO -0.14 0.94 0.36 0.74 -1.14 0.00 0.00 176.83 177.58 1ird h THR 134 N 1.02 1.13 -0.47 -2.27 2.02 -0.71 -1.36 112.91 112.27 1ird h THR 134 Ca 0.22 -0.25 -0.04 0.00 0.77 0.00 0.00 66.41 67.12 1ird h THR 134 Cb 0.31 0.34 -0.02 0.00 -1.74 0.00 0.00 68.15 67.04 1ird h THR 134 CO -0.01 0.13 0.15 0.58 0.37 0.00 0.00 175.52 176.75 1ird h VAL 135 N 0.73 1.22 0.00 3.16 2.07 -0.61 -2.76 116.25 120.06 1ird h VAL 135 Ca 0.20 -0.74 0.00 0.00 0.82 0.00 0.00 66.70 66.98 1ird h VAL 135 Cb -0.08 0.81 0.00 0.00 -1.52 0.00 0.00 31.29 30.51 1ird h VAL 135 CO -0.05 0.27 0.00 0.18 0.02 0.00 0.00 177.57 177.99 1ird n LEU 136 N -4.53 0.40 -0.73 2.57 4.77 0.00 -1.64 117.00 117.84 1ird n LEU 136 Ca 0.01 0.59 0.08 0.00 -0.03 0.00 0.00 56.01 56.66 1ird n LEU 136 Cb 0.19 -0.53 0.21 0.00 -2.33 0.00 0.00 43.42 40.96 1ird n LEU 136 CO 0.39 -0.40 0.67 0.35 -1.33 0.00 0.00 177.39 177.06 1ird n THR 137 N -1.93 1.87 1.08 -5.08 -2.24 -0.55 -4.48 114.28 102.95 1ird n THR 137 Ca 0.03 -1.64 0.13 0.00 -2.27 0.00 0.00 64.05 60.29 1ird n THR 137 Cb 0.22 -0.03 0.34 0.00 -2.10 0.00 0.00 70.33 68.76 1ird n THR 137 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 1ird n SER 138 N -0.30 0.57 -1.22 3.42 3.41 -0.65 -4.13 113.62 114.71 1ird n SER 138 Ca 0.18 -0.35 0.08 0.00 -0.26 0.00 0.00 58.87 58.52 1ird n SER 138 Cb 0.73 0.14 0.30 0.00 -0.26 0.00 0.00 64.21 65.11 1ird n SER 138 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 1ird n LYS 139 N -1.28 3.54 -2.03 4.33 4.76 -1.26 -5.01 118.16 121.21 1ird n LYS 139 Ca 0.08 -2.82 -0.36 0.00 -2.87 0.00 0.00 58.31 52.33 1ird n LYS 139 Cb 0.33 -1.87 0.03 0.00 -1.84 0.00 0.00 35.03 31.68 1ird n LYS 139 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1ird s TYR 140 N -2.37 2.43 0.00 2.13 1.51 -1.26 -4.70 117.35 115.10 1ird s TYR 140 Ca 0.44 1.51 0.00 0.00 -1.01 0.00 0.00 57.07 58.01 1ird s TYR 140 Cb 0.33 -3.49 0.00 0.00 -0.11 0.00 0.00 41.96 38.69 1ird s TYR 140 CO 0.15 -2.17 0.00 2.89 -1.11 0.00 0.00 175.55 175.30