#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3iiu n ASP 1 N 0.00 -1.40 0.08 0.00 5.68 -1.26 -5.04 116.55 114.61 3iiu n ASP 1 Ca 0.00 -2.74 -0.05 0.00 -0.50 0.00 0.00 54.79 51.50 3iiu n ASP 1 Cb 0.00 2.55 0.11 0.00 -1.14 0.00 0.00 41.12 42.65 3iiu n ASP 1 CO 0.00 0.00 0.00 -0.33 -1.33 0.00 0.00 177.20 175.54 3iiu h GLU 2 N 0.00 0.24 -0.55 0.11 4.39 -1.99 -2.24 114.58 114.54 3iiu h GLU 2 Ca -0.26 -0.17 -0.03 0.00 0.34 0.00 0.00 59.36 59.23 3iiu h GLU 2 Cb 1.12 0.03 -0.03 0.00 -0.10 0.00 0.00 28.75 29.77 3iiu h GLU 2 CO 0.35 0.78 0.21 0.82 -1.16 0.00 0.00 179.01 180.01 3iiu h ILE 3 N 0.18 1.21 -0.41 3.13 2.04 -1.96 0.97 117.51 122.66 3iiu h ILE 3 Ca -0.01 -0.66 -0.03 0.00 1.00 0.00 0.00 64.86 65.17 3iiu h ILE 3 Cb 1.12 0.56 -0.02 0.00 -0.74 0.00 0.00 36.82 37.75 3iiu h ILE 3 CO 0.10 0.26 0.15 1.23 0.00 0.00 0.00 178.15 179.89 3iiu h GLY 4 N 0.93 0.67 1.01 5.37 0.00 -1.81 0.21 103.07 109.45 3iiu h GLY 4 Ca 0.19 -0.38 0.01 0.00 0.00 0.00 0.00 47.33 47.14 3iiu h GLY 4 CO -0.02 0.36 0.50 -0.55 0.00 0.00 0.00 176.54 176.83 3iiu h ASP 5 N 0.52 0.89 0.13 0.19 3.32 -1.02 -2.73 116.42 117.72 3iiu h ASP 5 Ca 0.14 -0.03 -0.09 0.00 0.02 0.00 0.00 57.03 57.07 3iiu h ASP 5 Cb 0.22 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 39.53 3iiu h ASP 5 CO -0.01 0.65 -0.30 0.00 -1.72 0.00 0.00 179.24 177.87 3iiu h ALA 6 N 1.28 1.25 -0.34 3.45 0.00 -0.38 -2.58 119.26 121.93 3iiu h ALA 6 Ca 0.28 -0.33 -0.04 0.00 0.00 0.00 0.00 54.91 54.81 3iiu h ALA 6 Cb -0.11 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 3iiu h ALA 6 CO -0.06 0.50 0.02 0.00 0.00 0.00 0.00 179.25 179.71 3iiu h ALA 7 N 1.47 1.40 -0.49 0.00 0.00 -0.31 0.13 119.26 121.46 3iiu h ALA 7 Ca 0.03 -0.19 -0.12 0.00 0.00 0.00 0.00 54.91 54.63 3iiu h ALA 7 Cb 0.65 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 3iiu h ALA 7 CO 0.05 0.42 -0.18 -0.22 0.00 0.00 0.00 179.25 179.32 3iiu h LYS 8 N 0.50 0.99 -0.78 0.00 3.11 -1.24 0.14 116.57 119.29 3iiu h LYS 8 Ca 0.11 -0.41 -0.04 0.00 -2.81 0.00 0.00 60.65 57.50 3iiu h LYS 8 Cb 0.30 -0.04 -0.03 0.00 -1.00 0.00 0.00 32.23 31.45 3iiu h LYS 8 CO 0.01 1.08 0.32 0.87 -2.81 0.00 0.00 179.45 178.92 3iiu h LYS 9 N 0.85 1.16 -0.61 1.90 1.57 -1.29 -0.49 116.57 119.65 3iiu h LYS 9 Ca 0.12 -0.20 -0.10 0.00 -1.87 0.00 0.00 60.65 58.59 3iiu h LYS 9 Cb 0.75 -0.19 -0.02 0.00 0.08 0.00 0.00 32.23 32.85 3iiu h LYS 9 CO 0.06 0.93 -0.01 1.25 -0.57 0.00 0.00 179.45 181.11 3iiu h LEU 10 N 1.12 1.06 -0.95 2.94 5.85 -0.49 -1.86 115.31 122.99 3iiu h LEU 10 Ca 0.26 -0.31 0.00 0.00 0.84 0.00 0.00 57.88 58.67 3iiu h LEU 10 Cb 0.20 -0.29 -0.05 0.00 0.37 0.00 0.00 40.66 40.90 3iiu h LEU 10 CO -0.02 1.12 0.60 1.23 -0.34 0.00 0.00 178.44 181.02 3iiu h GLY 11 N 0.99 1.35 0.96 3.75 0.00 -0.46 0.55 103.07 110.20 3iiu h GLY 11 Ca 0.17 -0.53 0.05 0.00 0.00 0.00 0.00 47.33 47.02 3iiu h GLY 11 CO 0.03 0.52 0.57 -0.55 0.00 0.00 0.00 176.54 177.11 3iiu h ASP 12 N 1.30 0.89 1.55 0.19 3.32 -0.55 -1.06 116.42 122.06 3iiu h ASP 12 Ca 0.34 -0.00 -0.09 0.00 0.02 0.00 0.00 57.03 57.30 3iiu h ASP 12 Cb -0.11 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 39.23 3iiu h ASP 12 CO -0.07 0.59 -0.45 0.00 -1.72 0.00 0.00 179.24 177.60 3iiu h ALA 13 N 1.51 0.71 0.00 3.45 0.00 -0.52 -3.40 119.26 121.01 3iiu h ALA 13 Ca 0.36 -0.41 0.00 0.00 0.00 0.00 0.00 54.91 54.86 3iiu h ALA 13 Cb 0.12 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.84 3iiu h ALA 13 CO -0.12 0.56 -0.22 -1.13 0.00 0.00 0.00 179.25 178.34 3iiu n SER 14 N -3.21 1.10 0.05 0.00 3.41 0.09 -2.78 113.62 112.29 3iiu n SER 14 Ca 0.02 -0.36 -0.02 0.00 -0.26 0.00 0.00 58.87 58.26 3iiu n SER 14 Cb 0.71 0.94 0.25 0.00 -0.26 0.00 0.00 64.21 65.85 3iiu n SER 14 CO 0.00 0.00 0.00 0.22 -0.16 0.00 0.00 175.04 175.10 3iiu h TYR 15 N 0.00 0.42 -0.81 7.33 3.20 -1.42 -0.74 116.97 124.95 3iiu h TYR 15 Ca 0.00 -0.08 -0.00 0.00 3.14 0.00 0.00 58.73 61.78 3iiu h TYR 15 Cb 0.00 -0.11 -0.04 0.00 1.54 0.00 0.00 36.73 38.13 3iiu h TYR 15 CO 0.00 0.61 0.50 0.00 -1.64 0.00 0.00 178.16 177.63 3iiu h ALA 16 N 1.40 1.03 -0.37 1.82 0.00 -1.85 -1.01 119.26 120.28 3iiu h ALA 16 Ca 0.05 -0.08 -0.03 0.00 0.00 0.00 0.00 54.91 54.85 3iiu h ALA 16 Cb 0.63 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 3iiu h ALA 16 CO 0.05 0.48 0.12 0.35 0.00 0.00 0.00 179.25 180.25 3iiu h PHE 17 N 1.10 0.59 -0.59 0.00 3.57 -1.70 -2.86 116.94 117.06 3iiu h PHE 17 Ca 0.29 -0.06 0.01 0.00 3.53 0.00 0.00 57.97 61.74 3iiu h PHE 17 Cb -0.07 -0.17 -0.03 0.00 2.79 0.00 0.00 35.95 38.47 3iiu h PHE 17 CO -0.01 0.56 0.39 0.00 -2.23 0.00 0.00 178.31 177.02 3iiu h ALA 18 N 0.97 1.58 0.00 2.41 0.00 -0.39 -0.81 119.26 123.02 3iiu h ALA 18 Ca 0.12 -0.04 -0.06 0.00 0.00 0.00 0.00 54.91 54.93 3iiu h ALA 18 Cb 0.24 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 3iiu h ALA 18 CO -0.01 0.38 -0.27 0.87 0.00 0.00 0.00 179.25 180.23 3iiu h LYS 19 N 0.80 0.00 0.00 0.00 1.57 -1.00 -2.90 116.57 115.04 3iiu h LYS 19 Ca 0.22 0.00 -0.05 0.00 -1.87 0.00 0.00 60.65 58.95 3iiu h LYS 19 Cb -0.08 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.22 3iiu h LYS 19 CO -0.05 0.27 -0.57 0.93 -0.57 0.00 0.00 179.45 179.46 3iiu h GLU 20 N 0.00 0.00 -6.68 3.15 5.08 -0.96 -3.46 114.58 111.72 3iiu h GLU 20 Ca -0.00 0.00 -0.52 0.00 -1.00 0.00 0.00 59.36 57.84 3iiu h GLU 20 Cb 0.62 0.00 0.03 0.00 0.50 0.00 0.00 28.75 29.90 3iiu h GLU 20 CO 0.04 0.15 0.60 0.08 -1.00 0.00 0.00 179.01 178.88 3iiu s VAL 21 N -3.16 3.38 -0.87 3.13 1.01 -0.99 -4.79 120.40 118.12 3iiu s VAL 21 Ca 0.03 1.16 -0.20 0.00 0.00 0.00 0.00 61.98 62.97 3iiu s VAL 21 Cb 0.07 -3.74 0.10 0.00 0.00 0.00 0.00 36.38 32.82 3iiu s VAL 21 CO 0.74 0.18 1.13 -0.62 0.00 0.00 0.00 175.10 176.53 3iiu s ASP 22 N 0.19 6.49 0.26 3.32 2.15 -1.26 -4.82 116.67 122.99 3iiu s ASP 22 Ca 0.54 -1.69 0.21 0.00 0.43 0.00 0.00 52.55 52.04 3iiu s ASP 22 Cb -0.35 -2.43 0.99 0.00 -0.30 0.00 0.00 42.92 40.83 3iiu s ASP 22 CO 0.38 -1.22 1.65 0.79 -0.17 0.00 0.00 175.17 176.60 3iiu n TRP 23 N 7.17 0.71 1.09 -5.34 7.02 -0.51 -1.85 117.44 125.73 3iiu n TRP 23 Ca 0.18 0.31 0.12 0.00 -1.02 0.00 0.00 57.50 57.09 3iiu n TRP 23 Cb 0.48 -1.00 0.33 0.00 -2.42 0.00 0.00 31.31 28.71 3iiu n TRP 23 CO 0.00 0.00 0.00 0.09 -2.02 0.00 0.00 177.69 175.76 3iiu n ASN 24 N -2.17 2.21 -4.73 -0.99 3.02 -1.26 -4.92 115.26 106.43 3iiu n ASN 24 Ca 0.01 -1.76 -0.42 0.00 -0.03 0.00 0.00 54.58 52.38 3iiu n ASN 24 Cb 0.15 -0.08 -0.02 0.00 -0.61 0.00 0.00 39.78 39.21 3iiu n ASN 24 CO 0.00 0.00 0.00 0.21 -2.62 0.00 0.00 177.26 174.85 3iiu s ASN 25 N -1.76 6.44 0.00 6.41 3.84 -0.77 -4.89 114.94 124.20 3iiu s ASN 25 Ca 0.34 2.83 0.22 0.00 0.21 0.00 0.00 52.86 56.46 3iiu s ASN 25 Cb 0.20 -2.61 1.03 0.00 -0.55 0.00 0.00 41.25 39.32 3iiu s ASN 25 CO 0.30 -0.90 1.71 0.61 -2.79 0.00 0.00 177.10 176.03 3iiu n GLY 26 N 3.22 -1.14 0.30 1.21 0.00 -1.26 -3.67 105.19 103.85 3iiu n GLY 26 Ca 0.12 -0.09 0.15 0.00 0.00 0.00 0.00 46.02 46.20 3iiu n GLY 26 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 3iiu h ILE 27 N 0.00 0.57 0.00 -0.61 2.10 -1.96 -2.31 117.51 115.29 3iiu h ILE 27 Ca 0.00 0.00 0.00 0.00 1.08 0.00 0.00 64.86 65.94 3iiu h ILE 27 Cb 0.29 0.97 0.00 0.00 -1.09 0.00 0.00 36.82 37.00 3iiu h ILE 27 CO 0.00 0.00 0.00 0.49 -1.08 0.00 0.00 178.15 177.56 3iiu n PHE 28 N -3.92 0.32 0.18 2.19 3.72 -1.24 -1.18 117.46 117.54 3iiu n PHE 28 Ca -0.02 0.12 0.10 0.00 -0.05 0.00 0.00 57.45 57.59 3iiu n PHE 28 Cb 0.12 -0.69 0.11 0.00 -0.94 0.00 0.00 39.48 38.08 3iiu n PHE 28 CO 0.00 0.00 0.00 1.25 -0.05 0.00 0.00 176.76 177.96 3iiu h LEU 29 N 0.00 0.00-10.14 4.37 5.85 -1.71 -3.46 115.31 110.22 3iiu h LEU 29 Ca 0.00 0.00 -0.48 0.00 0.84 0.00 0.00 57.88 58.24 3iiu h LEU 29 Cb 0.37 0.00 0.04 0.00 0.37 0.00 0.00 40.66 41.44 3iiu h LEU 29 CO 0.00 0.12 0.38 -1.10 -0.34 0.00 0.00 178.44 177.49 3iiu s GLN 30 N -3.17 3.66 0.48 1.25 -0.21 -0.33 -5.01 119.66 116.33 3iiu s GLN 30 Ca 0.05 1.22 -0.23 0.00 0.02 0.00 0.00 55.36 56.42 3iiu s GLN 30 Cb 0.06 -2.08 -0.08 0.00 1.00 0.00 0.00 33.01 31.91 3iiu s GLN 30 CO 0.70 -0.53 1.14 0.00 -2.12 0.00 0.00 175.29 174.48 3iiu n ALA 31 N -1.47 0.78 -1.34 6.09 0.00 -1.26 -4.84 120.51 118.47 3iiu n ALA 31 Ca 0.08 0.17 -0.38 0.00 0.00 0.00 0.00 53.44 53.31 3iiu n ALA 31 Cb 0.53 -2.19 -0.02 0.00 0.00 0.00 0.00 19.45 17.76 3iiu n ALA 31 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 3iiu n PRO 32 N -0.35 3.38 0.00 0.00 -0.04 -1.26 -4.74 135.00 131.99 3iiu n PRO 32 Ca 0.10 -2.21 0.00 0.00 -0.04 0.00 0.00 63.50 61.35 3iiu n PRO 32 Cb 0.42 -2.86 0.00 0.00 -0.04 0.00 0.00 33.50 31.02 3iiu n PRO 32 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3iiu n GLY 33 N 3.71 0.41 3.72 0.55 0.00 -1.26 -0.49 105.19 111.83 3iiu n GLY 33 Ca 0.71 -1.78 -0.42 0.00 0.00 0.00 0.00 46.02 44.53 3iiu n GLY 33 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3iiu s LYS 34 N -0.92 4.57 -0.18 1.61 1.02 -1.26 -4.98 119.74 119.60 3iiu s LYS 34 Ca 0.00 1.56 -0.29 0.00 0.02 0.00 0.00 55.97 57.26 3iiu s LYS 34 Cb 0.00 -3.38 -0.03 0.00 -0.52 0.00 0.00 37.83 33.90 3iiu s LYS 34 CO 0.00 -0.01 1.50 -1.17 -0.92 0.00 0.00 175.35 174.75 3iiu s LEU 35 N 0.51 4.07 -0.59 3.17 0.20 -1.26 -4.96 118.68 119.82 3iiu s LEU 35 Ca 0.52 1.73 0.04 0.00 0.69 0.00 0.00 54.13 57.11 3iiu s LEU 35 Cb -0.25 -3.53 0.16 0.00 -0.43 0.00 0.00 46.19 42.14 3iiu s LEU 35 CO 0.30 -1.03 0.40 -1.10 -0.29 0.00 0.00 176.35 174.63 3iiu s GLN 36 N 4.17 1.91 0.28 1.98 -0.21 -1.26 -5.03 119.66 121.50 3iiu s GLN 36 Ca 0.66 -2.82 -0.01 0.00 0.02 0.00 0.00 55.36 53.20 3iiu s GLN 36 Cb -0.25 -2.82 0.45 0.00 1.00 0.00 0.00 33.01 31.39 3iiu s GLN 36 CO 0.25 -1.28 1.88 -1.35 -2.12 0.00 0.00 175.29 172.68 3iiu h PRO 37 N 5.74 1.09 -0.50 2.91 0.11 -1.98 0.12 132.00 139.49 3iiu h PRO 37 Ca 0.13 -0.07 -0.09 0.00 0.11 0.00 0.00 66.00 66.09 3iiu h PRO 37 Cb 0.82 -0.25 -0.02 0.00 0.11 0.00 0.00 31.00 31.67 3iiu h PRO 37 CO 0.61 0.72 -0.02 -0.07 -0.21 0.00 0.00 178.00 179.02 3iiu h LEU 38 N 1.13 0.88 -0.44 2.35 3.38 -1.99 0.20 115.31 120.82 3iiu h LEU 38 Ca 0.43 -0.32 -0.17 0.00 0.09 0.00 0.00 57.88 57.91 3iiu h LEU 38 Cb 0.21 -0.24 -0.00 0.00 0.09 0.00 0.00 40.66 40.72 3iiu h LEU 38 CO -0.18 0.99 -0.56 -0.33 0.09 0.00 0.00 178.44 178.45 3iiu h GLU 39 N 0.75 0.65 -0.29 1.13 4.39 -1.87 -2.81 114.58 116.53 3iiu h GLU 39 Ca 0.14 -0.42 -0.13 0.00 0.34 0.00 0.00 59.36 59.29 3iiu h GLU 39 Cb 0.55 0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 29.24 3iiu h GLU 39 CO 0.03 1.03 -0.36 0.00 -1.16 0.00 0.00 179.01 178.56 3iiu h ALA 40 N 0.88 0.83 -0.37 3.43 0.00 -0.68 -2.84 119.26 120.50 3iiu h ALA 40 Ca 0.01 -0.42 -0.04 0.00 0.00 0.00 0.00 54.91 54.45 3iiu h ALA 40 Cb 1.13 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.78 3iiu h ALA 40 CO 0.11 0.64 0.05 1.25 0.00 0.00 0.00 179.25 181.30 3iiu h LEU 41 N 0.55 0.52 -0.84 0.00 5.85 -0.81 0.14 115.31 120.73 3iiu h LEU 41 Ca 0.06 -0.09 -0.06 0.00 0.84 0.00 0.00 57.88 58.63 3iiu h LEU 41 Cb 0.87 -0.14 -0.03 0.00 0.37 0.00 0.00 40.66 41.73 3iiu h LEU 41 CO 0.08 0.56 0.18 0.11 -0.34 0.00 0.00 178.44 179.02 3iiu h LYS 42 N 0.55 1.04 -0.25 1.25 1.57 -1.28 0.14 116.57 119.59 3iiu h LYS 42 Ca 0.12 -0.23 -0.04 0.00 -1.87 0.00 0.00 60.65 58.63 3iiu h LYS 42 Cb 0.28 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.43 3iiu h LYS 42 CO 0.00 0.91 -0.00 0.00 -0.57 0.00 0.00 179.45 179.79 3iiu h ALA 43 N 1.19 0.34 -0.90 3.86 0.00 -1.10 -1.89 119.26 120.77 3iiu h ALA 43 Ca 0.21 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 54.88 3iiu h ALA 43 Cb 0.32 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.98 3iiu h ALA 43 CO -0.00 0.08 0.48 0.82 0.00 0.00 0.00 179.25 180.63 3iiu h ILE 44 N 0.22 1.26 -0.70 0.00 1.08 -0.84 -1.35 117.51 117.18 3iiu h ILE 44 Ca 0.07 -0.66 0.04 0.00 -0.39 0.00 0.00 64.86 63.93 3iiu h ILE 44 Cb 0.42 0.05 -0.05 0.00 -3.07 0.00 0.00 36.82 34.18 3iiu h ILE 44 CO 0.01 0.30 0.43 -0.78 -0.69 0.00 0.00 178.15 177.41 3iiu h ASP 45 N 1.26 0.68 -0.85 1.72 3.58 -0.51 0.16 116.42 122.45 3iiu h ASP 45 Ca 0.31 0.01 -0.02 0.00 0.42 0.00 0.00 57.03 57.75 3iiu h ASP 45 Cb 0.04 -0.13 -0.04 0.00 1.72 0.00 0.00 39.33 40.92 3iiu h ASP 45 CO -0.05 0.46 0.45 0.11 -2.88 0.00 0.00 179.24 177.33 3iiu h LYS 46 N 0.81 1.20 -0.62 0.28 1.79 -0.66 -0.09 116.57 119.28 3iiu h LYS 46 Ca 0.29 -0.15 -0.03 0.00 -2.18 0.00 0.00 60.65 58.59 3iiu h LYS 46 Cb 0.08 -0.23 -0.03 0.00 -1.58 0.00 0.00 32.23 30.47 3iiu h LYS 46 CO -0.14 0.89 0.27 0.52 -1.08 0.00 0.00 179.45 179.91 3iiu h MET 47 N 1.20 0.91 -0.71 3.15 2.86 -0.46 -1.52 114.93 120.35 3iiu h MET 47 Ca 0.30 -0.15 -0.07 0.00 -2.06 0.00 0.00 59.70 57.72 3iiu h MET 47 Cb 0.05 -0.16 -0.03 0.00 0.06 0.00 0.00 31.60 31.53 3iiu h MET 47 CO -0.05 0.76 0.17 0.82 1.06 0.00 0.00 176.91 179.67 3iiu h ILE 48 N 0.86 1.26 -0.34 -1.22 2.04 0.10 0.16 117.51 120.37 3iiu h ILE 48 Ca 0.21 -0.99 0.00 0.00 1.00 0.00 0.00 64.86 65.09 3iiu h ILE 48 Cb 0.17 0.53 -0.02 0.00 -0.74 0.00 0.00 36.82 36.76 3iiu h ILE 48 CO -0.02 0.38 0.22 0.58 0.00 0.00 0.00 178.15 179.31 3iiu h VAL 49 N 1.09 1.08 -0.35 1.67 2.07 -0.94 -0.80 116.25 120.07 3iiu h VAL 49 Ca 0.22 -0.16 -0.02 0.00 0.82 0.00 0.00 66.70 67.56 3iiu h VAL 49 Cb 0.38 0.59 -0.02 0.00 -1.52 0.00 0.00 31.29 30.73 3iiu h VAL 49 CO 0.00 0.08 0.13 -0.03 0.02 0.00 0.00 177.57 177.77 3iiu h MET 50 N 0.46 0.54 -0.99 1.57 1.85 -0.86 -1.86 114.93 115.63 3iiu h MET 50 Ca 0.12 -0.11 0.04 0.00 -0.61 0.00 0.00 59.70 59.15 3iiu h MET 50 Cb -0.05 -0.08 -0.06 0.00 0.43 0.00 0.00 31.60 31.84 3iiu h MET 50 CO -0.03 0.54 0.65 0.78 -0.40 0.00 0.00 176.91 178.45 3iiu h GLY 51 N 0.42 1.46 2.00 1.39 0.00 -0.40 -0.40 103.07 107.55 3iiu h GLY 51 Ca 0.12 -0.49 -0.06 0.00 0.00 0.00 0.00 47.33 46.89 3iiu h GLY 51 CO -0.01 0.40 -0.29 0.00 0.00 0.00 0.00 176.54 176.65 3iiu h ALA 52 N 1.43 1.12 0.00 3.60 0.00 -0.93 -2.97 119.26 121.51 3iiu h ALA 52 Ca 0.40 -0.26 -0.06 0.00 0.00 0.00 0.00 54.91 54.98 3iiu h ALA 52 Cb 0.04 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 3iiu h ALA 52 CO -0.13 0.36 -1.11 0.00 0.00 0.00 0.00 179.25 178.37 3iiu h ALA 53 N 1.71 0.57 -2.67 0.00 0.00 -0.56 -3.48 119.26 114.83 3iiu h ALA 53 Ca -0.00 -0.32 -0.53 0.00 0.00 0.00 0.00 54.91 54.06 3iiu h ALA 53 Cb 0.71 0.10 0.14 0.00 0.00 0.00 0.00 17.79 18.74 3iiu h ALA 53 CO 0.04 0.35 0.40 0.00 0.00 0.00 0.00 179.25 180.04 3iiu s ALA 54 N -3.19 2.23 0.05 0.00 0.00 -0.23 -4.80 121.76 115.81 3iiu s ALA 54 Ca -0.01 0.85 -0.30 0.00 0.00 0.00 0.00 51.96 52.49 3iiu s ALA 54 Cb 0.09 -3.44 -0.08 0.00 0.00 0.00 0.00 23.12 19.69 3iiu s ALA 54 CO 0.79 -1.69 1.71 0.34 0.00 0.00 0.00 175.76 176.91 3iiu s ASP 55 N -2.06 6.58 0.36 0.00 -1.08 -1.26 -4.89 116.67 114.31 3iiu s ASP 55 Ca 0.74 2.49 0.07 0.00 -0.52 0.00 0.00 52.55 55.32 3iiu s ASP 55 Cb -0.28 -2.55 0.67 0.00 -1.46 0.00 0.00 42.92 39.30 3iiu s ASP 55 CO 0.43 -0.93 1.88 -0.65 0.52 0.00 0.00 175.17 176.42 3iiu h PRO 56 N 8.89 0.38 -0.10 4.34 0.11 -1.93 -0.38 132.00 143.31 3iiu h PRO 56 Ca -0.43 -0.09 -0.12 0.00 0.11 0.00 0.00 66.00 65.46 3iiu h PRO 56 Cb 1.20 -0.05 -0.01 0.00 0.11 0.00 0.00 31.00 32.25 3iiu h PRO 56 CO 0.94 0.48 -0.49 -0.22 -0.21 0.00 0.00 178.00 178.50 3iiu h LYS 57 N 0.36 0.27 0.00 1.05 3.11 -1.99 -1.55 116.57 117.82 3iiu h LYS 57 Ca 0.07 -0.15 -0.21 0.00 -2.81 0.00 0.00 60.65 57.56 3iiu h LYS 57 Cb 0.38 0.01 -0.01 0.00 -1.00 0.00 0.00 32.23 31.62 3iiu h LYS 57 CO 0.02 0.70 -0.91 -0.07 -2.81 0.00 0.00 179.45 176.38 3iiu h LEU 58 N 0.21 0.37 -0.32 5.20 3.38 -1.76 -1.42 115.31 120.98 3iiu h LEU 58 Ca 0.01 -0.30 -0.01 0.00 0.09 0.00 0.00 57.88 57.67 3iiu h LEU 58 Cb 0.94 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.56 3iiu h LEU 58 CO 0.08 1.10 0.15 -0.07 0.09 0.00 0.00 178.44 179.79 3iiu h LEU 59 N 0.16 0.43 -0.45 1.67 3.38 -1.01 -0.29 115.31 119.20 3iiu h LEU 59 Ca -0.06 -0.13 0.05 0.00 0.09 0.00 0.00 57.88 57.83 3iiu h LEU 59 Cb 1.54 -0.11 -0.04 0.00 0.09 0.00 0.00 40.66 42.14 3iiu h LEU 59 CO 0.15 0.44 0.20 0.50 0.09 0.00 0.00 178.44 179.81 3iiu h LYS 60 N 0.38 0.39 -0.68 1.13 3.64 -1.22 -0.56 116.57 119.64 3iiu h LYS 60 Ca 0.11 -0.02 -0.05 0.00 -1.27 0.00 0.00 60.65 59.42 3iiu h LYS 60 Cb 0.13 -0.09 -0.03 0.00 -0.41 0.00 0.00 32.23 31.83 3iiu h LYS 60 CO -0.01 0.25 0.22 0.00 -2.27 0.00 0.00 179.45 177.64 3iiu h ALA 61 N 1.27 1.11 -0.64 5.00 0.00 -1.06 -0.62 119.26 124.32 3iiu h ALA 61 Ca 0.20 -0.21 -0.09 0.00 0.00 0.00 0.00 54.91 54.82 3iiu h ALA 61 Cb 0.15 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 3iiu h ALA 61 CO -0.17 0.62 0.04 0.00 0.00 0.00 0.00 179.25 179.74 3iiu h ALA 62 N 1.24 0.87 -0.23 0.00 0.00 -0.58 -0.57 119.26 119.99 3iiu h ALA 62 Ca 0.22 -0.30 -0.00 0.00 0.00 0.00 0.00 54.91 54.83 3iiu h ALA 62 Cb 0.27 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 3iiu h ALA 62 CO -0.01 0.67 0.13 0.00 0.00 0.00 0.00 179.25 180.05 3iiu h ALA 63 N 1.02 0.29 -0.67 0.00 0.00 -0.71 -2.25 119.26 116.95 3iiu h ALA 63 Ca 0.19 -0.05 0.08 0.00 0.00 0.00 0.00 54.91 55.13 3iiu h ALA 63 Cb 0.51 -0.09 -0.07 0.00 0.00 0.00 0.00 17.79 18.15 3iiu h ALA 63 CO 0.02 -0.20 0.32 0.93 0.00 0.00 0.00 179.25 180.33 3iiu h GLU 64 N 0.27 0.55 -0.54 0.00 5.08 -0.88 -0.92 114.58 118.15 3iiu h GLU 64 Ca 0.08 -0.03 -0.01 0.00 -1.00 0.00 0.00 59.36 58.40 3iiu h GLU 64 Cb 0.03 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 29.13 3iiu h GLU 64 CO -0.01 0.36 0.29 0.00 -1.00 0.00 0.00 179.01 178.65 3iiu h ALA 65 N 1.40 1.49 -0.26 3.43 0.00 -0.83 -1.04 119.26 123.45 3iiu h ALA 65 Ca 0.32 -0.09 -0.16 0.00 0.00 0.00 0.00 54.91 54.98 3iiu h ALA 65 Cb 0.32 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 3iiu h ALA 65 CO -0.25 0.42 -0.50 0.45 0.00 0.00 0.00 179.25 179.37 3iiu h HIS 66 N 0.75 0.87 -0.54 0.00 3.86 -0.77 -0.61 115.15 118.71 3iiu h HIS 66 Ca 0.19 -0.29 0.03 0.00 -1.16 0.00 0.00 60.37 59.14 3iiu h HIS 66 Cb 0.03 -0.17 -0.04 0.00 1.06 0.00 0.00 27.41 28.30 3iiu h HIS 66 CO 0.00 1.06 0.32 1.25 0.86 0.00 0.00 177.93 181.43 3iiu h HIS 67 N 0.56 0.60 -0.58 2.45 6.17 -0.31 -0.71 115.15 123.34 3iiu h HIS 67 Ca 0.02 0.02 -0.05 0.00 0.71 0.00 0.00 60.37 61.07 3iiu h HIS 67 Cb 1.06 -0.19 -0.02 0.00 2.52 0.00 0.00 27.41 30.77 3iiu h HIS 67 CO 0.05 0.34 0.16 -0.22 0.71 0.00 0.00 177.93 178.98 3iiu h LYS 68 N 0.64 0.91 -0.96 5.26 3.64 -1.11 -2.73 116.57 122.21 3iiu h LYS 68 Ca 0.22 -0.21 0.03 0.00 -1.27 0.00 0.00 60.65 59.42 3iiu h LYS 68 Cb 0.03 -0.13 -0.05 0.00 -0.41 0.00 0.00 32.23 31.67 3iiu h LYS 68 CO -0.10 0.83 0.63 0.00 -2.27 0.00 0.00 179.45 178.54 3iiu h ALA 69 N 1.04 1.25 -0.65 5.00 0.00 -0.74 -1.29 119.26 123.87 3iiu h ALA 69 Ca 0.18 -0.05 0.03 0.00 0.00 0.00 0.00 54.91 55.08 3iiu h ALA 69 Cb 0.31 -0.36 -0.04 0.00 0.00 0.00 0.00 17.79 17.71 3iiu h ALA 69 CO -0.00 0.55 0.43 0.82 0.00 0.00 0.00 179.25 181.05 3iiu h ILE 70 N 1.25 1.09 0.00 0.00 2.04 -0.84 -2.21 117.51 118.83 3iiu h ILE 70 Ca 0.37 -0.26 -0.02 0.00 1.00 0.00 0.00 64.86 65.94 3iiu h ILE 70 Cb -0.06 0.25 -0.00 0.00 -0.74 0.00 0.00 36.82 36.27 3iiu h ILE 70 CO -0.10 0.14 -0.12 1.23 0.00 0.00 0.00 178.15 179.30 3iiu h GLY 71 N 0.76 0.00 -1.91 5.37 0.00 -1.01 -3.01 103.07 103.28 3iiu h GLY 71 Ca 0.26 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.59 3iiu h GLY 71 CO -0.07 0.00 0.00 -1.14 0.00 0.00 0.00 176.54 175.33 3iiu n SER 72 N -3.46 3.35 -4.69 0.19 3.41 -0.84 -4.99 113.62 106.59 3iiu n SER 72 Ca -0.01 -1.98 -0.44 0.00 -0.26 0.00 0.00 58.87 56.18 3iiu n SER 72 Cb 0.28 -0.33 -0.02 0.00 -0.26 0.00 0.00 64.21 63.88 3iiu n SER 72 CO 0.00 0.00 0.00 0.52 -0.16 0.00 0.00 175.04 175.40 3iiu n VAL 73 N 1.05 1.02 -3.77 -3.33 0.31 -1.14 -3.64 118.33 108.83 3iiu n VAL 73 Ca 0.17 -0.25 -0.09 0.00 -0.01 0.00 0.00 64.34 64.15 3iiu n VAL 73 Cb 0.51 -1.58 -0.04 0.00 -0.91 0.00 0.00 33.84 31.82 3iiu n VAL 73 CO 0.00 0.00 0.00 -0.94 -1.32 0.00 0.00 176.83 174.57 3iiu s SER 74 N 0.30 -0.25 0.00 4.52 1.04 -0.31 -4.95 113.70 114.06 3iiu s SER 74 Ca 0.67 -0.52 0.00 0.00 0.48 0.00 0.00 55.95 56.57 3iiu s SER 74 Cb -0.61 0.60 0.00 0.00 0.10 0.00 0.00 66.02 66.10 3iiu s SER 74 CO 0.50 -1.09 0.00 0.61 0.98 0.00 0.00 173.24 174.24 3iiu n GLY 75 N -0.36 -1.05 0.02 7.32 0.00 -1.26 -3.17 105.19 106.69 3iiu n GLY 75 Ca -0.09 -1.64 0.11 0.00 0.00 0.00 0.00 46.02 44.40 3iiu n GLY 75 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3iiu n PRO 76 N -1.03 0.03 -0.03 1.61 -0.04 -1.26 -3.33 135.00 130.95 3iiu n PRO 76 Ca 0.00 0.16 0.05 0.00 -0.04 0.00 0.00 63.50 63.67 3iiu n PRO 76 Cb 0.00 -1.54 0.06 0.00 -0.04 0.00 0.00 33.50 31.98 3iiu n PRO 76 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 3iiu n ASN 77 N -1.60 2.02 -0.56 3.54 4.13 -1.26 -4.97 115.26 116.56 3iiu n ASN 77 Ca 0.05 -1.53 -0.05 0.00 1.68 0.00 0.00 54.58 54.73 3iiu n ASN 77 Cb 0.26 -0.04 -0.01 0.00 -1.54 0.00 0.00 39.78 38.45 3iiu n ASN 77 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 3iiu n GLY 78 N 0.52 0.29 3.72 7.41 0.00 -1.21 -1.42 105.19 114.51 3iiu n GLY 78 Ca 0.07 -0.70 -0.41 0.00 0.00 0.00 0.00 46.02 44.98 3iiu n GLY 78 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3iiu s VAL 79 N -2.25 4.84 0.94 1.61 1.01 -1.19 -4.70 120.40 120.67 3iiu s VAL 79 Ca 0.00 1.74 -0.12 0.00 0.00 0.00 0.00 61.98 63.61 3iiu s VAL 79 Cb 0.00 -4.17 0.16 0.00 0.00 0.00 0.00 36.38 32.36 3iiu s VAL 79 CO 0.00 0.27 1.09 0.28 0.00 0.00 0.00 175.10 176.74 3iiu s THR 80 N 0.52 2.43 0.82 3.92 -1.32 -1.26 -1.16 115.64 119.59 3iiu s THR 80 Ca 0.43 0.14 -0.11 0.00 -1.21 0.00 0.00 61.69 60.94 3iiu s THR 80 Cb -0.20 -2.59 0.09 0.00 -1.51 0.00 0.00 72.50 68.29 3iiu s THR 80 CO 0.24 -0.18 1.13 -0.94 -2.21 0.00 0.00 174.62 172.66 3iiu s SER 81 N -3.37 3.84 0.21 8.08 1.04 -1.24 -4.77 113.70 117.50 3iiu s SER 81 Ca 0.64 2.06 -0.08 0.00 0.48 0.00 0.00 55.95 59.04 3iiu s SER 81 Cb -0.19 -2.55 0.28 0.00 0.10 0.00 0.00 66.02 63.66 3iiu s SER 81 CO 0.58 -2.49 1.79 -0.09 0.98 0.00 0.00 173.24 174.01 3iiu h ARG 82 N -1.26 0.62 -0.65 4.02 9.65 -1.95 0.39 114.38 125.19 3iiu h ARG 82 Ca -0.44 -0.04 -0.07 0.00 -1.10 0.00 0.00 59.98 58.33 3iiu h ARG 82 Cb 1.26 -0.14 -0.03 0.00 -1.39 0.00 0.00 29.97 29.67 3iiu h ARG 82 CO 0.47 0.41 0.14 0.00 2.80 0.00 0.00 179.97 183.79 3iiu h ALA 83 N 1.38 1.01 -0.03 2.80 0.00 -2.00 -1.88 119.26 120.54 3iiu h ALA 83 Ca 0.32 -0.25 -0.15 0.00 0.00 0.00 0.00 54.91 54.83 3iiu h ALA 83 Cb 0.26 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 3iiu h ALA 83 CO -0.22 0.64 -0.65 -0.44 0.00 0.00 0.00 179.25 178.58 3iiu h ASP 84 N 0.99 0.14 0.08 0.00 3.32 -1.82 -1.53 116.42 117.61 3iiu h ASP 84 Ca 0.21 -0.09 0.01 0.00 0.02 0.00 0.00 57.03 57.18 3iiu h ASP 84 Cb 0.38 -0.04 -0.02 0.00 0.22 0.00 0.00 39.33 39.86 3iiu h ASP 84 CO 0.00 0.75 -0.15 -0.25 -1.72 0.00 0.00 179.24 177.87 3iiu h TRP 85 N 0.09 -0.40 -0.85 4.55 2.91 -0.71 -0.23 115.95 121.30 3iiu h TRP 85 Ca -0.01 0.01 -0.03 0.00 1.13 0.00 0.00 58.89 59.99 3iiu h TRP 85 Cb 1.17 0.17 -0.04 0.00 -0.51 0.00 0.00 29.16 29.94 3iiu h TRP 85 CO 0.01 -0.23 0.42 -0.44 -1.03 0.00 0.00 178.44 177.18 3iiu h ASP 86 N -0.30 1.11 -0.08 2.65 5.19 -1.16 -1.12 116.42 122.71 3iiu h ASP 86 Ca 0.02 -0.13 -0.10 0.00 -0.62 0.00 0.00 57.03 56.21 3iiu h ASP 86 Cb 0.32 -0.28 -0.01 0.00 0.18 0.00 0.00 39.33 39.53 3iiu h ASP 86 CO -0.09 0.92 -0.25 -1.28 -3.12 0.00 0.00 179.24 175.42 3iiu h SER 87 N 1.21 0.52 -0.35 6.45 0.87 -1.02 -0.65 113.55 120.57 3iiu h SER 87 Ca 0.29 -0.18 -0.03 0.00 -1.23 0.00 0.00 61.79 60.64 3iiu h SER 87 Cb 0.10 -0.14 -0.01 0.00 -0.44 0.00 0.00 62.40 61.90 3iiu h SER 87 CO -0.04 0.76 0.08 0.58 -0.53 0.00 0.00 176.83 177.68 3iiu h VAL 88 N 0.45 1.22 -0.32 2.23 2.07 -0.69 -1.51 116.25 119.70 3iiu h VAL 88 Ca 0.07 -0.76 0.05 0.00 0.82 0.00 0.00 66.70 66.87 3iiu h VAL 88 Cb 0.67 1.05 -0.04 0.00 -1.52 0.00 0.00 31.29 31.45 3iiu h VAL 88 CO 0.05 0.26 0.06 -0.07 0.02 0.00 0.00 177.57 177.89 3iiu h LEU 89 N 0.42 0.01 -0.49 2.57 3.38 -0.92 0.06 115.31 120.33 3iiu h LEU 89 Ca 0.11 0.05 -0.07 0.00 0.09 0.00 0.00 57.88 58.07 3iiu h LEU 89 Cb 0.30 0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.11 3iiu h LEU 89 CO 0.00 0.04 0.05 0.00 0.09 0.00 0.00 178.44 178.62 3iiu h ALA 90 N 1.24 0.65 -0.52 1.53 0.00 -1.10 0.07 119.26 121.13 3iiu h ALA 90 Ca 0.15 -0.25 -0.09 0.00 0.00 0.00 0.00 54.91 54.72 3iiu h ALA 90 Cb 0.17 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 3iiu h ALA 90 CO -0.20 0.41 -0.02 0.00 0.00 0.00 0.00 179.25 179.44 3iiu h ALA 91 N 0.95 0.98 -0.17 0.00 0.00 -0.92 -0.63 119.26 119.47 3iiu h ALA 91 Ca 0.15 -0.29 -0.17 0.00 0.00 0.00 0.00 54.91 54.59 3iiu h ALA 91 Cb 0.44 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.02 3iiu h ALA 91 CO 0.02 0.62 -0.59 -0.07 0.00 0.00 0.00 179.25 179.22 3iiu h LEU 92 N 0.83 0.63 -0.97 0.00 3.38 -0.85 -2.26 115.31 116.08 3iiu h LEU 92 Ca 0.15 -0.35 0.02 0.00 0.09 0.00 0.00 57.88 57.79 3iiu h LEU 92 Cb 0.52 -0.18 -0.05 0.00 0.09 0.00 0.00 40.66 41.04 3iiu h LEU 92 CO 0.03 1.08 0.64 1.23 0.09 0.00 0.00 178.44 181.50 3iiu h GLY 93 N 1.05 1.38 1.03 0.83 0.00 -0.52 -0.21 103.07 106.64 3iiu h GLY 93 Ca -0.00 -0.50 -0.01 0.00 0.00 0.00 0.00 47.33 46.82 3iiu h GLY 93 CO 0.11 0.46 0.53 3.21 0.00 0.00 0.00 176.54 180.85 3iiu h ARG 94 N 1.27 1.28 -0.23 4.80 3.08 -0.94 -0.95 114.38 122.69 3iiu h ARG 94 Ca 0.37 -0.14 -0.01 0.00 0.07 0.00 0.00 59.98 60.27 3iiu h ARG 94 Cb -0.09 -0.26 -0.01 0.00 0.08 0.00 0.00 29.97 29.70 3iiu h ARG 94 CO -0.10 0.92 0.09 0.28 -1.07 0.00 0.00 179.97 180.09 3iiu h VAL 95 N 1.29 1.17 -0.83 2.04 2.07 -0.72 -2.53 116.25 118.73 3iiu h VAL 95 Ca 0.33 -0.52 0.09 0.00 0.82 0.00 0.00 66.70 67.42 3iiu h VAL 95 Cb -0.01 1.08 -0.07 0.00 -1.52 0.00 0.00 31.29 30.78 3iiu h VAL 95 CO -0.06 0.17 0.48 0.40 0.02 0.00 0.00 177.57 178.58 3iiu h ILE 96 N 0.22 0.92 0.00 4.57 1.08 -0.79 -1.60 117.51 121.90 3iiu h ILE 96 Ca 0.08 -0.28 0.00 0.00 -0.39 0.00 0.00 64.86 64.27 3iiu h ILE 96 Cb 0.18 0.04 0.00 0.00 -3.07 0.00 0.00 36.82 33.98 3iiu h ILE 96 CO -0.01 0.15 0.00 0.00 -0.69 0.00 0.00 178.15 177.60 3iiu n ALA 97 N -2.38 1.68 1.41 1.87 0.00 -0.39 -2.81 120.51 119.90 3iiu n ALA 97 Ca 0.14 0.09 0.14 0.00 0.00 0.00 0.00 53.44 53.81 3iiu n ALA 97 Cb 0.27 -1.40 0.53 0.00 0.00 0.00 0.00 19.45 18.85 3iiu n ALA 97 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 3iiu n SER 98 N -2.29 0.92 -4.40 0.00 3.41 -0.60 -4.21 113.62 106.44 3iiu n SER 98 Ca 0.02 -0.97 -0.21 0.00 -0.26 0.00 0.00 58.87 57.46 3iiu n SER 98 Cb 0.24 0.03 -0.10 0.00 -0.26 0.00 0.00 64.21 64.12 3iiu n SER 98 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 3iiu s VAL 99 N -2.32 1.82 0.52 -3.33 -7.23 -1.12 -4.47 120.40 104.26 3iiu s VAL 99 Ca 0.31 -2.20 -0.22 0.00 -1.81 0.00 0.00 61.98 58.05 3iiu s VAL 99 Cb 0.20 -2.27 -0.06 0.00 0.56 0.00 0.00 36.38 34.82 3iiu s VAL 99 CO 0.45 -0.43 1.31 -2.84 -0.31 0.00 0.00 175.10 173.28 3iiu s PRO 100 N -3.66 3.32 0.36 4.82 0.02 -1.26 -4.89 135.00 133.71 3iiu s PRO 100 Ca 0.27 2.13 0.13 0.00 0.02 0.00 0.00 61.00 63.55 3iiu s PRO 100 Cb 0.01 -2.32 0.94 0.00 0.02 0.00 0.00 34.50 33.15 3iiu s PRO 100 CO 0.10 -1.01 1.79 1.49 -0.33 0.00 0.00 177.00 179.04 3iiu h GLU 101 N 1.66 0.54 -0.51 5.54 4.81 -1.94 -0.94 114.58 123.74 3iiu h GLU 101 Ca -0.50 -0.03 -0.01 0.00 -0.13 0.00 0.00 59.36 58.68 3iiu h GLU 101 Cb 1.29 -0.12 -0.03 0.00 0.63 0.00 0.00 28.75 30.52 3iiu h GLU 101 CO 0.58 0.36 0.26 -0.97 -0.73 0.00 0.00 179.01 178.51 3iiu h ASN 102 N 0.56 0.62 -0.30 1.04 -1.24 -1.99 -0.46 115.58 113.82 3iiu h ASN 102 Ca 0.56 -0.05 -0.10 0.00 0.71 0.00 0.00 56.30 57.42 3iiu h ASN 102 Cb 1.16 -0.16 -0.02 0.00 0.73 0.00 0.00 38.32 40.04 3iiu h ASN 102 CO -0.31 0.52 -0.16 0.24 -1.29 0.00 0.00 177.43 176.43 3iiu h MET 103 N 0.70 0.75 -0.20 6.67 2.86 -1.53 -0.03 114.93 124.16 3iiu h MET 103 Ca 0.18 -0.27 -0.10 0.00 -2.06 0.00 0.00 59.70 57.46 3iiu h MET 103 Cb 0.05 -0.05 -0.00 0.00 0.06 0.00 0.00 31.60 31.65 3iiu h MET 103 CO -0.03 0.87 -0.25 0.28 1.06 0.00 0.00 176.91 178.84 3iiu h VAL 104 N 0.67 1.33 -0.32 -2.22 2.07 -1.25 -2.55 116.25 113.98 3iiu h VAL 104 Ca 0.11 -1.44 -0.05 0.00 0.82 0.00 0.00 66.70 66.13 3iiu h VAL 104 Cb 0.65 1.81 -0.02 0.00 -1.52 0.00 0.00 31.29 32.21 3iiu h VAL 104 CO 0.05 0.44 -0.03 0.24 0.02 0.00 0.00 177.57 178.29 3iiu h MET 105 N 0.18 0.51 -0.64 1.57 2.07 -0.99 -2.07 114.93 115.57 3iiu h MET 105 Ca 0.02 -0.11 -0.08 0.00 -2.07 0.00 0.00 59.70 57.46 3iiu h MET 105 Cb 0.82 -0.07 -0.02 0.00 -1.87 0.00 0.00 31.60 30.45 3iiu h MET 105 CO 0.06 0.56 0.07 -0.44 1.07 0.00 0.00 176.91 178.23 3iiu h ASP 106 N 0.48 1.03 -0.07 1.22 3.32 -0.88 0.68 116.42 122.20 3iiu h ASP 106 Ca 0.10 -0.26 -0.00 0.00 0.02 0.00 0.00 57.03 56.89 3iiu h ASP 106 Cb 0.36 -0.27 -0.00 0.00 0.22 0.00 0.00 39.33 39.64 3iiu h ASP 106 CO 0.01 1.04 0.03 0.58 -1.72 0.00 0.00 179.24 179.19 3iiu h VAL 107 N 0.99 1.11 -0.25 -1.35 2.07 -1.10 -1.74 116.25 115.97 3iiu h VAL 107 Ca 0.19 -0.32 0.04 0.00 0.82 0.00 0.00 66.70 67.43 3iiu h VAL 107 Cb 0.47 1.19 -0.03 0.00 -1.52 0.00 0.00 31.29 31.40 3iiu h VAL 107 CO 0.02 0.09 0.04 0.22 0.02 0.00 0.00 177.57 177.96 3iiu h TYR 108 N -0.01 0.07 -0.72 1.57 3.20 -1.08 -0.16 116.97 119.85 3iiu h TYR 108 Ca 0.02 0.02 -0.06 0.00 3.14 0.00 0.00 58.73 61.85 3iiu h TYR 108 Cb 0.12 0.01 -0.03 0.00 1.54 0.00 0.00 36.73 38.37 3iiu h TYR 108 CO -0.03 0.01 0.21 -0.44 -1.64 0.00 0.00 178.16 176.27 3iiu h ASP 109 N 0.13 1.04 -0.13 -2.11 3.32 -0.89 0.12 116.42 117.91 3iiu h ASP 109 Ca 0.12 -0.20 -0.15 0.00 0.02 0.00 0.00 57.03 56.81 3iiu h ASP 109 Cb 0.12 -0.27 -0.01 0.00 0.22 0.00 0.00 39.33 39.39 3iiu h ASP 109 CO -0.16 0.97 -0.46 0.28 -1.72 0.00 0.00 179.24 178.16 3iiu h SER 110 N 1.07 0.75 -0.15 6.45 0.02 -0.82 -2.32 113.55 118.54 3iiu h SER 110 Ca 0.23 -0.36 -0.18 0.00 -0.84 0.00 0.00 61.79 60.64 3iiu h SER 110 Cb 0.31 -0.21 -0.00 0.00 0.14 0.00 0.00 62.40 62.64 3iiu h SER 110 CO -0.01 1.09 -0.57 0.58 -1.14 0.00 0.00 176.83 176.78 3iiu h VAL 111 N 0.55 1.29 -0.94 2.27 2.07 -0.91 -3.03 116.25 117.57 3iiu h VAL 111 Ca 0.03 -1.78 0.10 0.00 0.82 0.00 0.00 66.70 65.86 3iiu h VAL 111 Cb 1.01 1.72 -0.07 0.00 -1.52 0.00 0.00 31.29 32.42 3iiu h VAL 111 CO 0.09 0.57 0.60 -1.28 0.02 0.00 0.00 177.57 177.58 3iiu h SER 112 N 0.57 0.87 -0.85 0.57 0.87 -0.78 -1.59 113.55 113.21 3iiu h SER 112 Ca 0.01 0.03 0.11 0.00 -1.23 0.00 0.00 61.79 60.70 3iiu h SER 112 Cb 1.16 -0.16 -0.06 0.00 -0.44 0.00 0.00 62.40 62.90 3iiu h SER 112 CO 0.12 0.51 0.55 0.11 -0.53 0.00 0.00 176.83 177.59 3iiu h LYS 113 N 0.96 0.72 -0.09 2.24 1.57 -1.29 -1.76 116.57 118.92 3iiu h LYS 113 Ca 0.43 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 59.17 3iiu h LYS 113 Cb 0.38 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.53 3iiu h LYS 113 CO -0.19 0.48 0.00 0.44 -0.57 0.00 0.00 179.45 179.60 3iiu n ILE 114 N -4.53 0.09 -3.48 1.86 -5.35 -0.64 -4.89 119.36 102.43 3iiu n ILE 114 Ca 0.15 -0.50 -0.39 0.00 -0.27 0.00 0.00 62.75 61.74 3iiu n ILE 114 Cb 0.37 1.22 -0.10 0.00 -1.74 0.00 0.00 39.64 39.39 3iiu n ILE 114 CO 0.00 0.00 0.00 -0.89 -1.76 0.00 0.00 176.55 173.90 3iiu s THR 115 N -1.91 5.23 0.38 7.28 2.01 -0.66 -4.54 115.64 123.43 3iiu s THR 115 Ca 0.31 0.34 -0.27 0.00 0.31 0.00 0.00 61.69 62.39 3iiu s THR 115 Cb 0.21 -3.64 -0.10 0.00 0.01 0.00 0.00 72.50 68.98 3iiu s THR 115 CO 0.31 0.17 1.33 -0.62 -0.69 0.00 0.00 174.62 175.12 3iiu s ASP 116 N 1.70 6.45 0.64 3.53 -1.08 0.36 -4.88 116.67 123.40 3iiu s ASP 116 Ca 0.11 2.73 0.35 0.00 -0.52 0.00 0.00 52.55 55.22 3iiu s ASP 116 Cb -0.16 -2.65 1.91 0.00 -1.46 0.00 0.00 42.92 40.57 3iiu s ASP 116 CO 0.11 -0.76 2.13 -0.65 0.52 0.00 0.00 175.17 176.51 3iiu h PRO 117 N 2.94 0.00 0.00 4.34 0.11 -1.94 -1.53 132.00 135.92 3iiu h PRO 117 Ca -0.50 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.61 3iiu h PRO 117 Cb 1.24 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.35 3iiu h PRO 117 CO 0.64 0.00 0.00 0.87 -0.21 0.00 0.00 178.00 179.30 3iiu h LYS 118 N 0.00 0.00 -0.28 1.05 1.57 -1.96 -3.38 116.57 113.57 3iiu h LYS 118 Ca 0.03 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.78 3iiu h LYS 118 Cb 0.40 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.70 3iiu h LYS 118 CO -0.00 0.00 0.06 0.28 -0.57 0.00 0.00 179.45 179.22 3iiu h VAL 119 N 0.00 1.22 -0.58 0.50 2.07 -1.62 -1.24 116.25 116.61 3iiu h VAL 119 Ca 0.00 -0.75 0.00 0.00 0.82 0.00 0.00 66.70 66.78 3iiu h VAL 119 Cb 0.75 1.19 -0.03 0.00 -1.52 0.00 0.00 31.29 31.68 3iiu h VAL 119 CO 0.00 0.24 0.38 -0.65 0.02 0.00 0.00 177.57 177.56 3iiu h PRO 120 N 0.27 0.76 -0.17 1.57 0.11 -1.79 -0.80 132.00 131.96 3iiu h PRO 120 Ca 0.09 -0.05 -0.09 0.00 0.11 0.00 0.00 66.00 66.06 3iiu h PRO 120 Cb 0.31 -0.17 -0.01 0.00 0.11 0.00 0.00 31.00 31.24 3iiu h PRO 120 CO 0.00 0.51 -0.28 0.00 -0.21 0.00 0.00 178.00 178.02 3iiu h ALA 121 N 1.21 1.21 -0.27 -0.75 0.00 -1.77 -0.57 119.26 118.32 3iiu h ALA 121 Ca 0.21 -0.34 -0.05 0.00 0.00 0.00 0.00 54.91 54.74 3iiu h ALA 121 Cb -0.08 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 3iiu h ALA 121 CO -0.05 0.52 -0.01 -0.92 0.00 0.00 0.00 179.25 178.79 3iiu h TYR 122 N 0.28 0.53 -0.54 0.00 3.20 -0.63 -1.08 116.97 118.72 3iiu h TYR 122 Ca 0.04 -0.10 0.04 0.00 3.14 0.00 0.00 58.73 61.85 3iiu h TYR 122 Cb 0.65 -0.13 -0.04 0.00 1.54 0.00 0.00 36.73 38.74 3iiu h TYR 122 CO 0.01 0.65 0.30 0.52 -1.64 0.00 0.00 178.16 178.00 3iiu h MET 123 N 0.25 0.57 -0.20 1.82 2.86 -0.71 -2.26 114.93 117.26 3iiu h MET 123 Ca 0.07 -0.03 -0.05 0.00 -2.06 0.00 0.00 59.70 57.63 3iiu h MET 123 Cb 0.45 -0.13 -0.01 0.00 0.06 0.00 0.00 31.60 31.97 3iiu h MET 123 CO 0.02 0.38 -0.08 -0.22 1.06 0.00 0.00 176.91 178.06 3iiu h LYS 124 N 0.59 0.31 0.00 1.72 3.64 -0.95 -2.22 116.57 119.66 3iiu h LYS 124 Ca 0.23 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.55 3iiu h LYS 124 Cb 0.09 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 31.87 3iiu h LYS 124 CO -0.13 0.40 0.00 0.66 -2.27 0.00 0.00 179.45 178.11 3iiu h SER 125 N 0.29 0.00 0.36 4.20 4.64 -0.57 -2.02 113.55 120.45 3iiu h SER 125 Ca 0.06 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.38 3iiu h SER 125 Cb 0.34 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.43 3iiu h SER 125 CO 0.02 0.00 -0.32 0.18 -0.87 0.00 0.00 176.83 175.84 3iiu n LEU 126 N -2.59 0.75 0.00 5.97 4.77 -0.83 -4.93 117.00 120.14 3iiu n LEU 126 Ca 0.00 -0.12 -0.26 0.00 -0.03 0.00 0.00 56.01 55.60 3iiu n LEU 126 Cb 0.18 -0.18 -0.07 0.00 -2.33 0.00 0.00 43.42 41.02 3iiu n LEU 126 CO 0.19 0.15 -0.18 1.33 -1.33 0.00 0.00 177.39 177.56 3iiu n VAL 127 N -1.01 0.00 -2.42 4.08 0.24 -0.76 -4.91 118.33 113.55 3iiu n VAL 127 Ca 0.10 -2.26 -0.43 0.00 -2.04 0.00 0.00 64.34 59.71 3iiu n VAL 127 Cb 0.34 0.69 -0.02 0.00 -1.47 0.00 0.00 33.84 33.37 3iiu n VAL 127 CO 0.00 0.00 0.00 0.21 -2.14 0.00 0.00 176.83 174.90 3iiu s ASN 128 N -3.46 6.79 0.29 -1.34 3.84 -1.26 -4.92 114.94 114.88 3iiu s ASN 128 Ca 0.13 1.42 -0.01 0.00 0.21 0.00 0.00 52.86 54.61 3iiu s ASN 128 Cb 0.01 -2.54 0.46 0.00 -0.55 0.00 0.00 41.25 38.63 3iiu s ASN 128 CO 0.09 -0.94 1.93 1.23 -2.79 0.00 0.00 177.10 176.62 3iiu h GLY 129 N 10.37 1.31 1.67 1.21 0.00 -1.96 -0.92 103.07 114.74 3iiu h GLY 129 Ca -0.26 -0.44 -0.11 0.00 0.00 0.00 0.00 47.33 46.52 3iiu h GLY 129 CO 1.00 0.36 -0.36 0.00 0.00 0.00 0.00 176.54 177.55 3iiu h ALA 130 N 1.48 1.06 -0.18 3.60 0.00 -1.97 -0.25 119.26 123.01 3iiu h ALA 130 Ca 0.37 -0.39 -0.13 0.00 0.00 0.00 0.00 54.91 54.75 3iiu h ALA 130 Cb 0.06 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 3iiu h ALA 130 CO -0.12 0.59 -0.46 -0.44 0.00 0.00 0.00 179.25 178.82 3iiu h ASP 131 N 0.32 0.48 -0.39 0.00 3.32 -1.70 0.22 116.42 118.66 3iiu h ASP 131 Ca 0.04 -0.22 -0.06 0.00 0.02 0.00 0.00 57.03 56.80 3iiu h ASP 131 Cb 0.78 -0.13 -0.01 0.00 0.22 0.00 0.00 39.33 40.19 3iiu h ASP 131 CO 0.06 0.87 0.02 0.00 -1.72 0.00 0.00 179.24 178.47 3iiu h ALA 132 N 1.15 0.52 -0.53 3.45 0.00 -0.82 -1.19 119.26 121.83 3iiu h ALA 132 Ca 0.02 -0.24 0.04 0.00 0.00 0.00 0.00 54.91 54.73 3iiu h ALA 132 Cb 0.95 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.55 3iiu h ALA 132 CO 0.08 0.28 0.29 0.93 0.00 0.00 0.00 179.25 180.83 3iiu h GLU 133 N 0.51 0.55 -0.61 0.00 5.08 -0.83 -0.78 114.58 118.49 3iiu h GLU 133 Ca 0.11 -0.03 -0.01 0.00 -1.00 0.00 0.00 59.36 58.43 3iiu h GLU 133 Cb 0.44 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 29.53 3iiu h GLU 133 CO 0.02 0.36 0.35 -0.22 -1.00 0.00 0.00 179.01 178.52 3iiu h LYS 134 N 0.57 0.83 -0.34 2.33 3.64 -0.30 -1.29 116.57 122.01 3iiu h LYS 134 Ca 0.23 -0.08 -0.09 0.00 -1.27 0.00 0.00 60.65 59.44 3iiu h LYS 134 Cb 0.10 -0.17 -0.01 0.00 -0.41 0.00 0.00 32.23 31.73 3iiu h LYS 134 CO -0.14 0.60 -0.14 0.00 -2.27 0.00 0.00 179.45 177.51 3iiu h ALA 135 N 1.54 0.47 -0.33 5.00 0.00 -0.79 -1.73 119.26 123.43 3iiu h ALA 135 Ca 0.22 -0.33 -0.08 0.00 0.00 0.00 0.00 54.91 54.72 3iiu h ALA 135 Cb -0.00 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 3iiu h ALA 135 CO -0.04 0.37 -0.10 -0.92 0.00 0.00 0.00 179.25 178.56 3iiu h TYR 136 N 0.47 0.74 -0.92 0.00 3.20 -0.82 0.60 116.97 120.24 3iiu h TYR 136 Ca 0.08 -0.17 0.05 0.00 3.14 0.00 0.00 58.73 61.84 3iiu h TYR 136 Cb 0.66 -0.18 -0.06 0.00 1.54 0.00 0.00 36.73 38.69 3iiu h TYR 136 CO 0.06 0.83 0.59 0.93 -1.64 0.00 0.00 178.16 178.93 3iiu h GLU 137 N 0.43 1.07 -0.47 1.82 4.39 -1.22 -0.85 114.58 119.74 3iiu h GLU 137 Ca 0.08 -0.06 0.06 0.00 0.34 0.00 0.00 59.36 59.78 3iiu h GLU 137 Cb 0.61 -0.24 -0.05 0.00 -0.10 0.00 0.00 28.75 28.97 3iiu h GLU 137 CO 0.04 0.70 0.18 0.78 -1.16 0.00 0.00 179.01 179.55 3iiu h GLY 138 N 1.10 0.63 0.87 -3.84 0.00 -0.87 -2.35 103.07 98.61 3iiu h GLY 138 Ca 0.39 -0.10 0.03 0.00 0.00 0.00 0.00 47.33 47.65 3iiu h GLY 138 CO -0.15 0.03 0.51 -2.75 0.00 0.00 0.00 176.54 174.18 3iiu h PHE 139 N 0.36 0.96 -0.97 5.60 3.57 -0.03 -0.24 116.94 126.19 3iiu h PHE 139 Ca 0.22 0.03 -0.00 0.00 3.53 0.00 0.00 57.97 61.75 3iiu h PHE 139 Cb 0.22 -0.32 -0.05 0.00 2.79 0.00 0.00 35.95 38.59 3iiu h PHE 139 CO -0.15 0.55 0.60 -0.07 -2.23 0.00 0.00 178.31 177.01 3iiu h LEU 140 N 1.00 1.15 -0.57 0.59 3.38 -0.71 0.15 115.31 120.30 3iiu h LEU 140 Ca 0.32 -0.06 -0.11 0.00 0.09 0.00 0.00 57.88 58.13 3iiu h LEU 140 Cb 0.01 -0.29 -0.02 0.00 0.09 0.00 0.00 40.66 40.46 3iiu h LEU 140 CO -0.11 0.86 -0.07 0.00 0.09 0.00 0.00 178.44 179.21 3iiu h ALA 141 N 1.33 0.77 -0.29 1.53 0.00 -0.91 -3.15 119.26 118.55 3iiu h ALA 141 Ca 0.35 -0.34 -0.04 0.00 0.00 0.00 0.00 54.91 54.89 3iiu h ALA 141 Cb -0.09 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.48 3iiu h ALA 141 CO -0.07 0.66 0.03 0.35 0.00 0.00 0.00 179.25 180.23 3iiu h PHE 142 N 0.94 0.52 0.00 0.00 3.57 -0.46 -2.59 116.94 118.92 3iiu h PHE 142 Ca 0.15 -0.08 -0.02 0.00 3.53 0.00 0.00 57.97 61.55 3iiu h PHE 142 Cb 0.64 -0.14 -0.00 0.00 2.79 0.00 0.00 35.95 39.23 3iiu h PHE 142 CO 0.04 0.59 -0.10 1.57 -2.23 0.00 0.00 178.31 178.18 3iiu h LYS 143 N 0.29 0.00 -0.61 1.11 5.09 -1.02 -0.83 116.57 120.61 3iiu h LYS 143 Ca 0.09 0.00 -0.05 0.00 0.09 0.00 0.00 60.65 60.78 3iiu h LYS 143 Cb 0.37 0.00 -0.03 0.00 0.10 0.00 0.00 32.23 32.67 3iiu h LYS 143 CO 0.01 0.10 0.19 -0.44 -2.09 0.00 0.00 179.45 177.23 3iiu h ASP 144 N 0.00 0.85 -0.27 7.07 3.32 -1.42 0.13 116.42 126.10 3iiu h ASP 144 Ca -0.00 -0.14 -0.11 0.00 0.02 0.00 0.00 57.03 56.80 3iiu h ASP 144 Cb 0.22 -0.22 -0.00 0.00 0.22 0.00 0.00 39.33 39.54 3iiu h ASP 144 CO 0.01 0.80 -0.25 0.58 -1.72 0.00 0.00 179.24 178.66 3iiu h VAL 145 N 0.89 1.31 -0.59 -1.35 2.07 -1.10 -2.79 116.25 114.70 3iiu h VAL 145 Ca 0.20 -1.41 0.03 0.00 0.82 0.00 0.00 66.70 66.34 3iiu h VAL 145 Cb 0.25 1.61 -0.04 0.00 -1.52 0.00 0.00 31.29 31.59 3iiu h VAL 145 CO -0.01 0.45 0.35 0.58 0.02 0.00 0.00 177.57 178.96 3iiu h VAL 146 N 0.38 1.05 -0.44 2.57 2.07 -0.93 -2.29 116.25 118.66 3iiu h VAL 146 Ca 0.05 -0.23 -0.04 0.00 0.82 0.00 0.00 66.70 67.30 3iiu h VAL 146 Cb 0.81 0.30 -0.02 0.00 -1.52 0.00 0.00 31.29 30.86 3iiu h VAL 146 CO 0.06 0.12 0.12 0.50 0.02 0.00 0.00 177.57 178.40 3iiu h LYS 147 N 0.68 0.64 0.00 1.57 3.64 -0.72 -1.76 116.57 120.63 3iiu h LYS 147 Ca 0.24 -0.11 0.00 0.00 -1.27 0.00 0.00 60.65 59.51 3iiu h LYS 147 Cb 0.05 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 31.76 3iiu h LYS 147 CO -0.11 0.58 0.00 0.87 -2.27 0.00 0.00 179.45 178.51 3iiu h LYS 148 N 0.63 0.00 -0.00 1.90 1.57 -1.13 -1.51 116.57 118.02 3iiu h LYS 148 Ca 0.15 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.93 3iiu h LYS 148 Cb 0.21 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.52 3iiu h LYS 148 CO -0.01 0.00 -0.44 0.43 -0.57 0.00 0.00 179.45 178.87 3iiu n SER 149 N -3.01 0.72 -0.84 0.86 7.64 -0.70 -5.12 113.62 113.17 3iiu n SER 149 Ca 0.01 -0.51 0.13 0.00 1.01 0.00 0.00 58.87 59.50 3iiu n SER 149 Cb 0.30 0.24 0.21 0.00 -1.01 0.00 0.00 64.21 63.95 3iiu n SER 149 CO 0.00 0.00 0.00 1.67 -3.01 0.00 0.00 175.04 173.70