#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dml s LEU 3 N 0.00 4.61 0.02 -1.84 1.02 -1.26 -0.49 118.68 120.73 3dml s LEU 3 Ca 0.00 1.84 -0.07 0.00 0.02 0.00 0.00 54.13 55.93 3dml s LEU 3 Cb 0.00 -3.53 -0.00 0.00 0.02 0.00 0.00 46.19 42.68 3dml s LEU 3 CO 0.00 0.13 0.13 0.00 0.02 0.00 0.00 176.35 176.63 3dml s ARG 4 N -0.93 0.53 -0.30 1.70 1.70 -1.26 -4.07 118.95 116.31 3dml s ARG 4 Ca 0.41 -0.51 -0.06 0.00 -0.47 0.00 0.00 55.73 55.09 3dml s ARG 4 Cb -0.25 0.21 0.02 0.00 -0.57 0.00 0.00 34.95 34.36 3dml s ARG 4 CO 0.30 -0.13 0.08 -1.17 -1.08 0.00 0.00 175.30 173.30 3dml s LEU 5 N -1.63 3.92 0.00 -1.89 2.96 -0.09 -4.37 118.68 117.58 3dml s LEU 5 Ca -0.12 -0.82 0.00 0.00 -0.22 0.00 0.00 54.13 52.98 3dml s LEU 5 Cb -0.06 -1.87 0.00 0.00 0.50 0.00 0.00 46.19 44.77 3dml s LEU 5 CO -0.00 -0.22 0.00 0.18 -1.32 0.00 0.00 176.35 174.99 3dml n LEU 6 N 4.84 0.00 -3.60 -0.68 4.77 0.39 -0.77 117.00 121.95 3dml n LEU 6 Ca -0.14 0.00 -0.03 0.00 -0.03 0.00 0.00 56.01 55.81 3dml n LEU 6 Cb 0.47 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.50 3dml n LEU 6 CO 0.31 -0.45 0.51 -0.36 -1.33 0.00 0.00 177.39 176.07 3dml s PHE 8 N -0.25 -0.85 0.36 -1.77 0.08 0.26 0.41 117.98 116.22 3dml s PHE 8 Ca 0.00 1.61 0.04 0.00 0.12 0.00 0.00 56.93 58.70 3dml s PHE 8 Cb 0.00 0.51 -0.05 0.00 -0.57 0.00 0.00 43.02 42.91 3dml s PHE 8 CO 0.00 -0.42 0.07 -1.83 -0.10 0.00 0.00 175.22 172.94 3dml s GLU 9 N 1.83 1.76 0.12 0.44 -1.05 0.40 -2.73 118.70 119.48 3dml s GLU 9 Ca -0.08 -2.01 -0.16 0.00 -0.15 0.00 0.00 54.97 52.57 3dml s GLU 9 Cb -0.06 -0.83 0.03 0.00 -0.44 0.00 0.00 34.13 32.84 3dml s GLU 9 CO -0.17 -0.28 0.39 1.14 0.95 0.00 0.00 175.26 177.29 3dml s GLN 10 N -3.84 1.06 0.35 -4.83 -2.07 -1.26 -4.32 119.66 104.74 3dml s GLN 10 Ca 0.31 -0.71 -0.28 0.00 -1.82 0.00 0.00 55.36 52.86 3dml s GLN 10 Cb 0.07 0.46 -0.12 0.00 -1.09 0.00 0.00 33.01 32.33 3dml s GLN 10 CO 0.15 -0.41 1.36 -2.30 -1.32 0.00 0.00 175.29 172.76 3dml n PRO 11 N -0.22 2.31 -1.03 9.60 -0.02 -1.26 -2.69 135.00 141.69 3dml n PRO 11 Ca -0.16 0.81 -0.01 0.00 -2.02 0.00 0.00 63.50 62.12 3dml n PRO 11 Cb 0.64 -2.44 -0.00 0.00 -0.02 0.00 0.00 33.50 31.67 3dml n PRO 11 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3dml n GLY 12 N 0.74 0.43 3.56 -1.23 0.00 -1.26 -4.97 105.19 102.46 3dml n GLY 12 Ca 0.04 -0.12 -0.42 0.00 0.00 0.00 0.00 46.02 45.52 3dml n GLY 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3dml h LEU 14 N 12.13 0.92 -0.85 0.00 6.46 -1.93 -2.18 115.31 129.86 3dml h LEU 14 Ca -0.26 -0.06 -0.11 0.00 -0.12 0.00 0.00 57.88 57.33 3dml h LEU 14 Cb 1.06 -0.23 -0.01 0.00 -0.73 0.00 0.00 40.66 40.74 3dml h LEU 14 CO 1.20 0.70 -0.35 1.88 -0.62 0.00 0.00 178.44 181.25 3dml h TYR 15 N 1.05 0.50 -0.36 1.25 -1.99 -1.90 -0.18 116.97 115.34 3dml h TYR 15 Ca 0.28 -0.13 0.05 0.00 2.00 0.00 0.00 58.73 60.93 3dml h TYR 15 Cb -0.06 -0.11 -0.04 0.00 2.00 0.00 0.00 36.73 38.52 3dml h TYR 15 CO -0.01 0.73 0.10 0.00 -0.00 0.00 0.00 178.16 178.98 3dml h ALA 17 N 1.25 1.20 -0.63 0.00 0.00 -0.86 -0.38 119.26 119.83 3dml h ALA 17 Ca 0.17 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 3dml h ALA 17 Cb 0.17 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.70 3dml h ALA 17 CO -0.20 0.55 0.32 0.00 0.00 0.00 0.00 179.25 179.92 3dml h ARG 18 N 0.84 0.90 -0.45 0.00 3.08 -0.87 -1.32 114.38 116.56 3dml h ARG 18 Ca 0.19 -0.12 -0.06 0.00 0.07 0.00 0.00 59.98 60.05 3dml h ARG 18 Cb 0.28 -0.17 -0.02 0.00 0.08 0.00 0.00 29.97 30.15 3dml h ARG 18 CO -0.00 0.70 0.04 2.35 -1.07 0.00 0.00 179.97 181.99 3dml h TRP 19 N 0.86 0.83 -0.82 3.04 7.01 -0.91 0.08 115.95 126.04 3dml h TRP 19 Ca 0.22 -0.13 0.06 0.00 2.11 0.00 0.00 58.89 61.15 3dml h TRP 19 Cb 0.09 -0.22 -0.05 0.00 -2.10 0.00 0.00 29.16 26.88 3dml h TRP 19 CO -0.00 0.79 0.53 -0.44 -2.79 0.00 0.00 178.44 176.54 3dml h ASP 20 N 0.62 0.79 0.55 2.65 3.32 -0.92 0.17 116.42 123.60 3dml h ASP 20 Ca 0.13 0.00 -0.27 0.00 0.02 0.00 0.00 57.03 56.92 3dml h ASP 20 Cb 0.44 -0.16 0.01 0.00 0.22 0.00 0.00 39.33 39.83 3dml h ASP 20 CO 0.02 0.51 -1.19 0.00 -1.72 0.00 0.00 179.24 176.85 3dml h ALA 21 N 1.56 0.14 0.01 3.45 0.00 -0.94 -3.35 119.26 120.12 3dml h ALA 21 Ca 0.35 -0.85 -0.40 0.00 0.00 0.00 0.00 54.91 54.02 3dml h ALA 21 Cb 0.22 0.01 -0.06 0.00 0.00 0.00 0.00 17.79 17.97 3dml h ALA 21 CO -0.12 0.92 -2.21 0.39 0.00 0.00 0.00 179.25 178.23 3dml n GLU 22 N -3.59 0.60 -0.11 0.00 1.02 -0.01 -4.69 120.64 113.85 3dml n GLU 22 Ca -0.09 0.33 -0.24 0.00 -0.02 0.00 0.00 57.16 57.14 3dml n GLU 22 Cb 0.99 -1.57 -0.11 0.00 -0.02 0.00 0.00 31.44 30.73 3dml n GLU 22 CO 0.00 0.00 0.00 -0.89 1.18 0.00 0.00 177.13 177.42 3dml n ILE 23 N -4.17 1.55 -0.25 -3.67 2.08 0.48 -4.62 119.36 110.76 3dml n ILE 23 Ca -0.48 -0.40 0.06 0.00 0.56 0.00 0.00 62.75 62.50 3dml n ILE 23 Cb 0.86 -1.78 0.17 0.00 -0.75 0.00 0.00 39.64 38.14 3dml n ILE 23 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 3dml h ALA 24 N -0.53 0.86 -0.91 -1.39 0.00 -1.34 0.17 119.26 116.12 3dml h ALA 24 Ca -0.58 0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.55 3dml h ALA 24 Cb 1.68 0.36 -0.04 0.00 0.00 0.00 0.00 17.79 19.78 3dml h ALA 24 CO -0.24 -0.41 0.57 -1.35 0.00 0.00 0.00 179.25 177.82 3dml h PRO 25 N 0.15 1.22 0.01 0.00 0.11 -1.83 -2.79 132.00 128.87 3dml h PRO 25 Ca 0.42 -0.09 -0.19 0.00 0.11 0.00 0.00 66.00 66.25 3dml h PRO 25 Cb 0.75 -0.26 -0.02 0.00 0.11 0.00 0.00 31.00 31.57 3dml h PRO 25 CO -0.62 0.83 -0.88 1.96 -0.21 0.00 0.00 178.00 179.08 3dml h GLN 26 N 1.25 0.04 -0.22 1.05 4.20 -1.41 -3.41 115.11 116.60 3dml h GLN 26 Ca 0.33 -0.05 0.05 0.00 0.06 0.00 0.00 58.65 59.04 3dml h GLN 26 Cb -0.10 0.02 -0.07 0.00 0.30 0.00 0.00 27.48 27.63 3dml h GLN 26 CO -0.07 0.89 -0.41 -0.92 -0.67 0.00 0.00 178.83 177.66 3dml h TYR 27 N 0.02 -1.18 0.00 2.96 3.20 -0.74 -0.03 116.97 121.21 3dml h TYR 27 Ca -0.02 0.05 0.00 0.00 3.14 0.00 0.00 58.73 61.90 3dml h TYR 27 Cb 1.54 0.55 0.00 0.00 1.54 0.00 0.00 36.73 40.36 3dml h TYR 27 CO 0.01 -0.46 0.00 -0.35 -1.64 0.00 0.00 178.16 175.72 3dml n PRO 28 N -5.43 0.25 0.00 1.82 -0.04 -1.26 -2.28 135.00 128.06 3dml n PRO 28 Ca -0.03 0.12 0.12 0.00 -0.04 0.00 0.00 63.50 63.68 3dml n PRO 28 Cb 0.35 -1.50 0.23 0.00 -0.04 0.00 0.00 33.50 32.54 3dml n PRO 28 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 3dml n LEU 29 N -1.27 2.02 -4.83 1.53 4.77 -0.04 -4.52 117.00 114.65 3dml n LEU 29 Ca 0.08 -0.68 -0.24 0.00 -0.03 0.00 0.00 56.01 55.14 3dml n LEU 29 Cb 0.13 -0.02 -0.05 0.00 -2.33 0.00 0.00 43.42 41.15 3dml n LEU 29 CO 0.13 0.35 -0.18 0.42 -1.33 0.00 0.00 177.39 176.78 3dml s THR 30 N -2.22 4.60 0.22 -5.08 -4.23 -0.96 -5.02 115.64 102.95 3dml s THR 30 Ca 0.27 -1.16 -0.07 0.00 -1.18 0.00 0.00 61.69 59.55 3dml s THR 30 Cb 0.20 -3.41 0.17 0.00 1.34 0.00 0.00 72.50 70.80 3dml s THR 30 CO 0.42 -0.21 1.78 0.44 -0.54 0.00 0.00 174.62 176.51 3dml h ASP 31 N 1.97 0.44 -0.26 3.99 5.19 -1.92 -0.96 116.42 124.87 3dml h ASP 31 Ca -0.48 0.06 -0.01 0.00 -0.62 0.00 0.00 57.03 55.98 3dml h ASP 31 Cb 1.22 -0.01 -0.01 0.00 0.18 0.00 0.00 39.33 40.70 3dml h ASP 31 CO 0.63 0.25 0.15 -0.33 -3.12 0.00 0.00 179.24 176.81 3dml h GLU 32 N 0.58 0.37 -0.47 3.56 3.07 -1.96 -0.55 114.58 119.18 3dml h GLU 32 Ca 0.35 -0.04 -0.01 0.00 -0.50 0.00 0.00 59.36 59.15 3dml h GLU 32 Cb 0.37 -0.07 -0.02 0.00 -0.84 0.00 0.00 28.75 28.19 3dml h GLU 32 CO -0.27 0.33 0.23 0.78 -1.40 0.00 0.00 179.01 178.68 3dml h GLY 33 N 0.31 0.70 2.00 -3.84 0.00 -1.50 -1.29 103.07 99.46 3dml h GLY 33 Ca 0.09 -0.31 -0.14 0.00 0.00 0.00 0.00 47.33 46.98 3dml h GLY 33 CO -0.02 0.30 -0.66 3.21 0.00 0.00 0.00 176.54 179.37 3dml h ARG 34 N 0.66 0.00 -0.06 4.80 3.08 -0.80 -2.77 114.38 119.28 3dml h ARG 34 Ca 0.17 0.00 -0.15 0.00 0.07 0.00 0.00 59.98 60.06 3dml h ARG 34 Cb 0.06 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.10 3dml h ARG 34 CO -0.02 0.66 -0.64 0.00 -1.07 0.00 0.00 179.97 178.90 3dml h ALA 35 N 1.34 0.80 -2.36 0.04 0.00 -0.28 -3.39 119.26 115.41 3dml h ALA 35 Ca -0.01 -0.57 -0.59 0.00 0.00 0.00 0.00 54.91 53.75 3dml h ALA 35 Cb 1.35 -0.08 -0.38 0.00 0.00 0.00 0.00 17.79 18.67 3dml h ALA 35 CO 0.09 0.75 -0.97 0.00 0.00 0.00 0.00 179.25 179.12 3dml n ALA 36 N -2.47 2.85 -1.70 0.00 0.00 -0.57 -4.46 120.51 114.17 3dml n ALA 36 Ca -0.03 -3.23 -0.43 0.00 0.00 0.00 0.00 53.44 49.75 3dml n ALA 36 Cb 0.64 -0.77 -0.01 0.00 0.00 0.00 0.00 19.45 19.31 3dml n ALA 36 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 3dml n PRO 37 N 2.60 2.21 -3.07 0.00 -0.02 -1.05 -3.70 135.00 131.97 3dml n PRO 37 Ca 0.28 0.78 -0.37 0.00 -2.02 0.00 0.00 63.50 62.17 3dml n PRO 37 Cb 0.48 -2.42 -0.06 0.00 -0.02 0.00 0.00 33.50 31.48 3dml n PRO 37 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 3dml s VAL 38 N -0.68 4.51 -0.07 -1.45 0.11 -1.26 -0.91 120.40 120.66 3dml s VAL 38 Ca 0.60 1.40 -0.00 0.00 -2.93 0.00 0.00 61.98 61.05 3dml s VAL 38 Cb -0.58 -3.93 0.02 0.00 -1.53 0.00 0.00 36.38 30.37 3dml s VAL 38 CO 0.57 0.30 -0.03 -1.10 -3.33 0.00 0.00 175.10 171.51 3dml s GLN 39 N -1.73 0.87 0.18 1.54 -0.21 0.05 -4.92 119.66 115.44 3dml s GLN 39 Ca 0.41 -0.05 -0.14 0.00 0.02 0.00 0.00 55.36 55.60 3dml s GLN 39 Cb -0.18 -1.02 -0.07 0.00 1.00 0.00 0.00 33.01 32.73 3dml s GLN 39 CO 0.22 -0.20 0.58 1.03 -2.12 0.00 0.00 175.29 174.81 3dml s ARG 40 N 1.45 3.97 0.08 2.91 0.52 -1.26 -4.29 118.95 122.34 3dml s ARG 40 Ca -0.02 0.50 -0.05 0.00 -0.52 0.00 0.00 55.73 55.63 3dml s ARG 40 Cb -0.13 -2.84 -0.02 0.00 0.52 0.00 0.00 34.95 32.48 3dml s ARG 40 CO -0.03 0.42 0.10 -0.51 0.02 0.00 0.00 175.30 175.30 3dml s LEU 41 N -2.20 1.83 0.00 2.53 1.43 -1.26 -5.02 118.68 116.00 3dml s LEU 41 Ca 0.41 -0.82 0.00 0.00 -1.03 0.00 0.00 54.13 52.69 3dml s LEU 41 Cb -0.14 0.69 0.00 0.00 0.03 0.00 0.00 46.19 46.76 3dml s LEU 41 CO 0.20 -0.69 0.00 0.00 0.23 0.00 0.00 176.35 176.09 3dml n GLN 42 N -0.00 3.45 0.00 1.70 1.13 -1.26 -0.45 117.38 121.95 3dml n GLN 42 Ca -0.14 0.00 0.00 0.00 -1.94 0.00 0.00 57.00 54.92 3dml n GLN 42 Cb 0.62 0.00 0.00 0.00 0.11 0.00 0.00 30.24 30.97 3dml n GLN 42 CO 0.00 0.00 0.00 0.54 -1.44 0.00 0.00 177.06 176.16 3dml n ARG 44 N 0.00 0.00 -2.26 -1.09 1.74 -1.26 -4.83 116.66 108.97 3dml n ARG 44 Ca 0.00 0.00 -0.32 0.00 -0.77 0.00 0.00 57.85 56.76 3dml n ARG 44 Cb 0.00 0.00 -0.02 0.00 -1.02 0.00 0.00 32.46 31.42 3dml n ARG 44 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 3dml s ASP 45 N 0.00 6.39 0.59 0.55 1.01 -1.26 -5.03 116.67 118.91 3dml s ASP 45 Ca 0.00 1.61 -0.20 0.00 0.71 0.00 0.00 52.55 54.67 3dml s ASP 45 Cb 0.00 -2.51 -0.04 0.00 1.01 0.00 0.00 42.92 41.38 3dml s ASP 45 CO 0.00 -0.75 1.21 -2.65 0.21 0.00 0.00 175.17 173.19 3dml n PRO 46 N -1.82 1.27 -2.28 8.23 -0.02 -1.26 -4.98 135.00 134.14 3dml n PRO 46 Ca 0.07 0.48 -0.35 0.00 -2.02 0.00 0.00 63.50 61.68 3dml n PRO 46 Cb 0.54 -2.42 -0.00 0.00 -0.02 0.00 0.00 33.50 31.60 3dml n PRO 46 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 3dml s LEU 47 N -3.17 3.78 0.38 2.45 1.43 -1.26 -4.98 118.68 117.31 3dml s LEU 47 Ca 0.76 2.17 -0.27 0.00 -1.03 0.00 0.00 54.13 55.76 3dml s LEU 47 Cb -0.41 -4.55 -0.11 0.00 0.03 0.00 0.00 46.19 41.14 3dml s LEU 47 CO 0.46 -1.16 1.26 -2.65 0.23 0.00 0.00 176.35 174.49 3dml n PRO 48 N -1.21 1.98 -1.63 1.29 -0.02 -1.26 -4.88 135.00 129.27 3dml n PRO 48 Ca 0.11 0.70 -0.42 0.00 -2.02 0.00 0.00 63.50 61.87 3dml n PRO 48 Cb 0.51 -2.33 0.00 0.00 -0.02 0.00 0.00 33.50 31.66 3dml n PRO 48 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 3dml n PRO 49 N 0.31 1.59 0.00 0.52 -0.02 -1.26 -2.88 135.00 133.26 3dml n PRO 49 Ca 0.06 0.56 0.00 0.00 -2.02 0.00 0.00 63.50 62.10 3dml n PRO 49 Cb 0.38 -2.10 0.00 0.00 -0.02 0.00 0.00 33.50 31.76 3dml n PRO 49 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3dml n GLY 50 N 1.06 1.69 3.66 -1.23 0.00 -1.26 -5.02 105.19 104.09 3dml n GLY 50 Ca 0.08 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.69 3dml n GLY 50 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3dml s LEU 51 N 0.00 4.15 -0.33 0.99 0.20 -1.14 -4.81 118.68 117.74 3dml s LEU 51 Ca 0.00 0.98 -0.05 0.00 0.69 0.00 0.00 54.13 55.75 3dml s LEU 51 Cb 0.00 -3.05 0.05 0.00 -0.43 0.00 0.00 46.19 42.76 3dml s LEU 51 CO 0.00 -0.34 0.08 -1.61 -0.29 0.00 0.00 176.35 174.19 3dml s GLU 52 N 2.07 2.54 0.19 1.98 0.41 0.84 -4.97 118.70 121.76 3dml s GLU 52 Ca 0.33 -1.23 -0.06 0.00 -0.41 0.00 0.00 54.97 53.60 3dml s GLU 52 Cb -0.16 -3.39 -0.06 0.00 -1.78 0.00 0.00 34.13 28.74 3dml s GLU 52 CO 0.11 -0.67 0.45 -0.51 -0.49 0.00 0.00 175.26 174.14 3dml s LEU 53 N 1.35 4.21 0.28 1.80 1.43 -1.26 -0.96 118.68 125.53 3dml s LEU 53 Ca -0.02 0.67 0.11 0.00 -1.03 0.00 0.00 54.13 53.86 3dml s LEU 53 Cb -0.20 -3.42 0.37 0.00 0.03 0.00 0.00 46.19 42.97 3dml s LEU 53 CO 0.01 -0.02 1.61 0.00 0.23 0.00 0.00 176.35 178.19 3dml h ALA 54 N 2.52 0.97 -2.90 4.21 0.00 -1.99 -3.47 119.26 118.60 3dml h ALA 54 Ca -0.47 -0.55 0.02 0.00 0.00 0.00 0.00 54.91 53.92 3dml h ALA 54 Cb 1.17 -0.10 -0.10 0.00 0.00 0.00 0.00 17.79 18.76 3dml h ALA 54 CO 0.70 0.76 0.25 -0.98 0.00 0.00 0.00 179.25 179.99 3dml s ARG 55 N -3.59 1.36 0.83 0.00 1.70 -1.26 -5.16 118.95 112.83 3dml s ARG 55 Ca -0.01 -0.60 -0.12 0.00 -0.47 0.00 0.00 55.73 54.53 3dml s ARG 55 Cb 0.12 0.57 0.10 0.00 -0.57 0.00 0.00 34.95 35.17 3dml s ARG 55 CO 0.76 -0.61 1.18 -1.25 -1.08 0.00 0.00 175.30 174.30 3dml s PRO 56 N -3.71 1.52 -0.21 3.89 0.04 -1.26 -4.98 135.00 130.29 3dml s PRO 56 Ca 0.04 1.64 -0.23 0.00 0.04 0.00 0.00 61.00 62.49 3dml s PRO 56 Cb -0.02 -1.77 -0.01 0.00 0.04 0.00 0.00 34.50 32.73 3dml s PRO 56 CO -0.07 -2.28 0.76 0.08 0.04 0.00 0.00 177.00 175.54 3dml s VAL 57 N -2.36 4.91 0.00 -0.36 1.01 -1.26 -4.91 120.40 117.43 3dml s VAL 57 Ca 0.70 1.45 0.00 0.00 0.00 0.00 0.00 61.98 64.13 3dml s VAL 57 Cb -0.26 -4.06 0.00 0.00 0.00 0.00 0.00 36.38 32.06 3dml s VAL 57 CO 0.53 0.01 0.40 0.35 0.00 0.00 0.00 175.10 176.39 3dml n THR 58 N 4.95 0.00 -3.86 3.92 -2.24 -1.26 -4.99 114.28 110.80 3dml n THR 58 Ca 0.03 -0.43 -0.12 0.00 -2.27 0.00 0.00 64.05 61.26 3dml n THR 58 Cb 0.49 1.12 -0.14 0.00 -2.10 0.00 0.00 70.33 69.70 3dml n THR 58 CO 0.00 0.00 0.00 0.12 -0.57 0.00 0.00 175.07 174.62 3dml s PHE 59 N -0.07 -0.03 -0.02 4.78 5.36 -1.26 -5.16 117.98 121.59 3dml s PHE 59 Ca 0.00 0.07 0.07 0.00 -0.96 0.00 0.00 56.93 56.11 3dml s PHE 59 Cb 0.00 0.01 -0.02 0.00 -0.34 0.00 0.00 43.02 42.67 3dml s PHE 59 CO 0.00 -0.01 -0.23 0.95 -1.46 0.00 0.00 175.22 174.47 3dml s THR 60 N 0.02 1.79 0.31 0.12 -4.23 -1.26 -3.47 115.64 108.91 3dml s THR 60 Ca -0.00 -0.97 -0.27 0.00 -1.18 0.00 0.00 61.69 59.27 3dml s THR 60 Cb -0.00 -1.48 -0.09 0.00 1.34 0.00 0.00 72.50 72.26 3dml s THR 60 CO 0.00 0.51 1.01 -2.16 -0.54 0.00 0.00 174.62 173.43 3dml s PRO 61 N -0.52 4.55 -0.04 3.99 0.04 -1.26 -4.78 135.00 136.98 3dml s PRO 61 Ca 0.08 1.52 0.06 0.00 0.04 0.00 0.00 61.00 62.71 3dml s PRO 61 Cb -0.09 -2.93 -0.01 0.00 0.04 0.00 0.00 34.50 31.51 3dml s PRO 61 CO -0.01 0.21 -0.22 0.99 0.04 0.00 0.00 177.00 178.01 3dml s THR 62 N -1.42 1.80 -0.24 1.26 2.01 -1.10 -0.20 115.64 117.74 3dml s THR 62 Ca 0.49 -0.95 -0.02 0.00 0.31 0.00 0.00 61.69 61.52 3dml s THR 62 Cb -0.24 -1.51 0.02 0.00 0.01 0.00 0.00 72.50 70.78 3dml s THR 62 CO 0.31 0.51 -0.07 -0.36 -0.69 0.00 0.00 174.62 174.32 3dml s PHE 63 N -0.30 3.04 -0.23 4.92 0.08 0.66 -0.57 117.98 125.58 3dml s PHE 63 Ca 0.02 -1.50 -0.06 0.00 0.12 0.00 0.00 56.93 55.51 3dml s PHE 63 Cb -0.11 -2.05 -0.02 0.00 -0.57 0.00 0.00 43.02 40.26 3dml s PHE 63 CO 0.01 -0.72 0.03 0.08 -0.10 0.00 0.00 175.22 174.52 3dml s VAL 64 N 1.34 4.06 0.76 -0.44 1.01 0.17 -0.76 120.40 126.53 3dml s VAL 64 Ca 0.01 -0.26 -0.07 0.00 0.00 0.00 0.00 61.98 61.66 3dml s VAL 64 Cb -0.16 -2.87 0.11 0.00 0.00 0.00 0.00 36.38 33.46 3dml s VAL 64 CO -0.05 0.39 1.07 -0.22 0.00 0.00 0.00 175.10 176.28 3dml s LEU 65 N 1.35 2.87 -0.30 3.92 2.96 0.41 -0.46 118.68 129.43 3dml s LEU 65 Ca 0.05 0.14 -0.02 0.00 -0.22 0.00 0.00 54.13 54.07 3dml s LEU 65 Cb -0.15 -2.57 0.19 0.00 0.50 0.00 0.00 46.19 44.16 3dml s LEU 65 CO 0.02 -1.91 0.69 0.00 -1.32 0.00 0.00 176.35 173.82 3dml s ALA 67 N -3.34 -2.53 0.00 5.97 0.00 0.18 0.48 121.76 122.52 3dml s ALA 67 Ca 0.65 1.65 0.00 0.00 0.00 0.00 0.00 51.96 54.26 3dml s ALA 67 Cb -0.07 -2.30 0.00 0.00 0.00 0.00 0.00 23.12 20.74 3dml s ALA 67 CO 0.46 -1.45 0.00 0.41 0.00 0.00 0.00 175.76 175.18 3dml n GLY 68 N 5.43 3.24 1.65 0.00 0.00 0.36 -2.40 105.19 113.46 3dml n GLY 68 Ca -0.01 -0.16 0.08 0.00 0.00 0.00 0.00 46.02 45.94 3dml n GLY 68 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3dml n ASP 69 N 5.87 4.93 -4.05 1.61 8.00 -1.26 -4.90 116.55 126.75 3dml n ASP 69 Ca 0.00 -2.60 -0.24 0.00 0.71 0.00 0.00 54.79 52.66 3dml n ASP 69 Cb 0.00 -0.61 -0.16 0.00 -0.02 0.00 0.00 41.12 40.33 3dml n ASP 69 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 3dml s VAL 70 N -2.15 1.13 0.18 2.53 1.01 -1.01 -0.12 120.40 121.98 3dml s VAL 70 Ca 0.50 -0.51 -0.33 0.00 0.00 0.00 0.00 61.98 61.64 3dml s VAL 70 Cb 0.35 -1.01 -0.13 0.00 0.00 0.00 0.00 36.38 35.58 3dml s VAL 70 CO 0.20 0.35 1.67 1.21 0.00 0.00 0.00 175.10 178.53 3dml n GLU 71 N 3.54 2.50 -0.10 2.72 2.13 -0.13 -0.65 120.64 130.65 3dml n GLU 71 Ca -0.21 0.90 -0.19 0.00 0.66 0.00 0.00 57.16 58.32 3dml n GLU 71 Cb 0.52 -2.72 -0.12 0.00 0.27 0.00 0.00 31.44 29.40 3dml n GLU 71 CO 0.00 0.00 0.00 0.45 -0.41 0.00 0.00 177.13 177.17 3dml n SER 72 N 3.81 2.01 -3.59 4.31 2.88 0.18 -4.82 113.62 118.39 3dml n SER 72 Ca 0.17 -0.04 -0.01 0.00 -1.33 0.00 0.00 58.87 57.66 3dml n SER 72 Cb 0.32 -0.53 0.01 0.00 -0.75 0.00 0.00 64.21 63.26 3dml n SER 72 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 3dml s GLY 73 N -6.26 -0.11 0.07 0.46 0.00 -1.07 -4.99 107.32 95.42 3dml s GLY 73 Ca -0.33 0.04 -0.14 0.00 0.00 0.00 0.00 44.72 44.29 3dml s GLY 73 CO 0.63 2.44 0.33 1.09 0.00 0.00 0.00 173.10 177.58 3dml s ARG 74 N -2.35 0.89 -0.11 2.90 1.70 -1.26 -0.44 118.95 120.28 3dml s ARG 74 Ca 0.21 -0.59 0.03 0.00 -0.47 0.00 0.00 55.73 54.90 3dml s ARG 74 Cb -0.00 0.39 -0.00 0.00 -0.57 0.00 0.00 34.95 34.76 3dml s ARG 74 CO 0.01 -0.31 -0.21 -0.51 -1.08 0.00 0.00 175.30 173.21 3dml s LEU 75 N -2.34 2.26 -0.18 -1.89 1.43 0.06 -4.99 118.68 113.03 3dml s LEU 75 Ca -0.02 -0.50 -0.04 0.00 -1.03 0.00 0.00 54.13 52.55 3dml s LEU 75 Cb 0.01 -1.46 -0.02 0.00 0.03 0.00 0.00 46.19 44.74 3dml s LEU 75 CO -0.06 0.16 -0.03 -1.61 0.23 0.00 0.00 176.35 175.04 3dml s GLU 76 N 0.34 3.58 0.00 1.70 2.02 -1.26 -0.24 118.70 124.84 3dml s GLU 76 Ca -0.17 -0.55 0.00 0.00 0.02 0.00 0.00 54.97 54.27 3dml s GLU 76 Cb -0.17 -2.97 0.00 0.00 0.10 0.00 0.00 34.13 31.09 3dml s GLU 76 CO 0.08 0.08 0.00 0.41 0.02 0.00 0.00 175.26 175.85 3dml n GLY 77 N 4.00 0.23 2.44 -1.39 0.00 0.73 -4.95 105.19 106.24 3dml n GLY 77 Ca -0.17 -1.88 -0.24 0.00 0.00 0.00 0.00 46.02 43.72 3dml n GLY 77 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 3dml s TYR 78 N -1.71 0.75 -1.54 1.61 5.04 -1.26 -4.88 117.35 115.36 3dml s TYR 78 Ca 0.00 -2.11 0.25 0.00 -2.44 0.00 0.00 57.07 52.77 3dml s TYR 78 Cb 0.00 -0.76 1.29 0.00 0.35 0.00 0.00 41.96 42.83 3dml s TYR 78 CO 0.00 -0.88 1.82 -0.35 -1.34 0.00 0.00 175.55 174.80 3dml n PRO 79 N 2.87 0.43 0.00 4.97 -0.05 -1.26 -4.96 135.00 137.00 3dml n PRO 79 Ca 0.28 0.05 0.00 0.00 -0.05 0.00 0.00 63.50 63.78 3dml n PRO 79 Cb 0.49 -1.50 0.00 0.00 -0.05 0.00 0.00 33.50 32.44 3dml n PRO 79 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 175.50 175.86 3dml n GLY 80 N 0.75 2.31 0.26 0.55 0.00 -1.26 -4.89 105.19 102.91 3dml n GLY 80 Ca 0.13 -1.64 -0.02 0.00 0.00 0.00 0.00 46.02 44.48 3dml n GLY 80 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3dml h GLU 81 N 0.00 0.71 0.00 1.61 5.08 -1.99 -1.35 114.58 118.64 3dml h GLU 81 Ca 0.00 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.32 3dml h GLU 81 Cb 0.00 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.09 3dml h GLU 81 CO 0.00 0.47 0.00 -0.25 -1.00 0.00 0.00 179.01 178.23 3dml n ASP 82 N -4.75 0.42 0.01 1.42 9.92 -1.26 -2.05 116.55 120.26 3dml n ASP 82 Ca 0.08 0.59 -0.22 0.00 -0.53 0.00 0.00 54.79 54.71 3dml n ASP 82 Cb 0.14 -0.68 -0.14 0.00 -0.64 0.00 0.00 41.12 39.80 3dml n ASP 82 CO 0.00 0.00 0.00 -0.26 0.13 0.00 0.00 177.20 177.07 3dml h PHE 83 N 0.00 0.49 0.63 1.24 0.04 -1.61 -3.40 116.94 114.32 3dml h PHE 83 Ca 0.00 -0.36 -0.03 0.00 2.80 0.00 0.00 57.97 60.38 3dml h PHE 83 Cb 0.40 -0.02 0.01 0.00 2.20 0.00 0.00 35.95 38.54 3dml h PHE 83 CO 0.00 1.77 -0.30 0.35 -0.60 0.00 0.00 178.31 179.53 3dml h PHE 84 N 0.03 -0.78 0.17 -0.55 3.57 -0.80 -3.32 116.94 115.24 3dml h PHE 84 Ca -0.41 -0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.07 3dml h PHE 84 Cb 2.01 0.26 -0.02 0.00 2.79 0.00 0.00 35.95 40.99 3dml h PHE 84 CO 0.08 -0.48 -0.17 -1.49 -2.23 0.00 0.00 178.31 174.01 3dml h TRP 85 N -0.84 -0.46 0.00 0.41 4.06 -1.72 -0.63 115.95 116.77 3dml h TRP 85 Ca -0.09 0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.87 3dml h TRP 85 Cb 0.65 0.18 0.00 0.00 -1.00 0.00 0.00 29.16 28.98 3dml h TRP 85 CO -0.03 -0.26 0.00 -0.35 -3.56 0.00 0.00 178.44 174.24 3dml n PRO 86 N -5.30 0.59 0.00 0.49 -0.04 -1.25 -1.16 135.00 128.33 3dml n PRO 86 Ca -0.08 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.38 3dml n PRO 86 Cb 0.21 -1.21 0.00 0.00 -0.04 0.00 0.00 33.50 32.47 3dml n PRO 86 CO 0.00 0.00 0.00 -0.11 -0.04 0.00 0.00 175.50 175.35 3dml n LEU 88 N 1.29 0.00 -0.32 1.53 7.94 -0.25 -1.61 117.00 125.58 3dml n LEU 88 Ca 0.00 0.00 0.03 0.00 -1.11 0.00 0.00 56.01 54.93 3dml n LEU 88 Cb 0.29 0.00 0.17 0.00 0.53 0.00 0.00 43.42 44.41 3dml n LEU 88 CO 0.00 0.00 1.19 0.00 -1.11 0.00 0.00 177.39 177.47 3dml h ALA 89 N 0.00 1.27 -0.78 1.96 0.00 -1.38 0.63 119.26 120.95 3dml h ALA 89 Ca 0.00 0.01 0.05 0.00 0.00 0.00 0.00 54.91 54.96 3dml h ALA 89 Cb 0.00 -0.20 -0.05 0.00 0.00 0.00 0.00 17.79 17.53 3dml h ALA 89 CO 0.00 0.23 0.48 -0.09 0.00 0.00 0.00 179.25 179.87 3dml h ARG 90 N 0.94 0.88 -0.33 0.00 2.43 -1.58 -1.10 114.38 115.63 3dml h ARG 90 Ca 0.41 -0.05 -0.05 0.00 -0.81 0.00 0.00 59.98 59.48 3dml h ARG 90 Cb 0.30 -0.20 -0.01 0.00 -0.42 0.00 0.00 29.97 29.63 3dml h ARG 90 CO -0.22 0.59 0.01 -0.07 -1.51 0.00 0.00 179.97 178.77 3dml h LEU 91 N 0.91 0.56 -0.81 3.80 3.38 -1.40 -1.36 115.31 120.39 3dml h LEU 91 Ca 0.33 -0.30 0.02 0.00 0.09 0.00 0.00 57.88 58.01 3dml h LEU 91 Cb 0.09 -0.15 -0.04 0.00 0.09 0.00 0.00 40.66 40.65 3dml h LEU 91 CO -0.14 0.73 0.53 0.40 0.09 0.00 0.00 178.44 180.04 3dml h ILE 92 N 0.39 1.18 -0.81 1.22 2.04 -0.70 -1.39 117.51 119.43 3dml h ILE 92 Ca 0.09 -0.37 -0.04 0.00 1.00 0.00 0.00 64.86 65.54 3dml h ILE 92 Cb 0.43 0.02 -0.04 0.00 -0.74 0.00 0.00 36.82 36.49 3dml h ILE 92 CO 0.02 0.20 0.34 1.23 0.00 0.00 0.00 178.15 179.93 3dml h GLY 93 N 1.07 1.30 2.00 5.37 0.00 -1.03 -2.46 103.07 109.32 3dml h GLY 93 Ca 0.30 -0.69 -0.07 0.00 0.00 0.00 0.00 47.33 46.87 3dml h GLY 93 CO -0.08 0.65 -0.34 -1.61 0.00 0.00 0.00 176.54 175.17 3dml h GLN 94 N 1.18 0.00 0.00 4.80 4.15 -0.86 -2.57 115.11 121.81 3dml h GLN 94 Ca 0.27 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.69 3dml h GLN 94 Cb 0.20 0.00 0.00 0.00 0.21 0.00 0.00 27.48 27.89 3dml h GLN 94 CO -0.03 0.34 0.00 0.00 -1.93 0.00 0.00 178.83 177.21 3dml h ALA 95 N 1.66 1.00 -2.62 3.38 0.00 -0.79 -3.36 119.26 118.53 3dml h ALA 95 Ca -0.00 0.00 -0.60 0.00 0.00 0.00 0.00 54.91 54.31 3dml h ALA 95 Cb 0.96 0.00 -0.40 0.00 0.00 0.00 0.00 17.79 18.35 3dml h ALA 95 CO 0.04 0.00 -0.83 0.39 0.00 0.00 0.00 179.25 178.86 3dml n GLU 96 N -2.98 0.82 0.00 0.00 1.02 -0.97 -5.10 120.64 113.43 3dml n GLU 96 Ca 0.02 -3.67 0.00 0.00 -0.02 0.00 0.00 57.16 53.49 3dml n GLU 96 Cb 0.40 -1.90 0.00 0.00 -0.02 0.00 0.00 31.44 29.92 3dml n GLU 96 CO 0.00 0.00 0.00 -3.68 1.18 0.00 0.00 177.13 174.63