#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1dm1 s LEU 2 N 0.00 4.32 0.89 1.04 1.02 -0.36 -5.03 118.68 120.56 1dm1 s LEU 2 Ca 0.00 0.09 -0.12 0.00 0.02 0.00 0.00 54.13 54.12 1dm1 s LEU 2 Cb 0.00 -2.87 0.13 0.00 0.02 0.00 0.00 46.19 43.47 1dm1 s LEU 2 CO 0.00 -0.04 1.14 -0.94 0.02 0.00 0.00 176.35 176.53 1dm1 s SER 3 N -3.78 3.68 0.21 2.29 1.04 -1.26 -4.17 113.70 111.70 1dm1 s SER 3 Ca 0.34 0.97 -0.10 0.00 0.48 0.00 0.00 55.95 57.64 1dm1 s SER 3 Cb -0.10 -1.54 0.20 0.00 0.10 0.00 0.00 66.02 64.68 1dm1 s SER 3 CO 0.29 -2.45 1.86 0.00 0.98 0.00 0.00 173.24 173.92 1dm1 h ALA 4 N -1.43 0.96 -0.31 5.32 0.00 -1.96 -0.17 119.26 121.68 1dm1 h ALA 4 Ca -0.50 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.35 1dm1 h ALA 4 Cb 1.33 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.85 1dm1 h ALA 4 CO 0.62 0.28 0.08 0.00 0.00 0.00 0.00 179.25 180.23 1dm1 h ALA 5 N 1.30 0.40 -0.62 0.00 0.00 -1.99 -1.81 119.26 116.54 1dm1 h ALA 5 Ca 0.29 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 1dm1 h ALA 5 Cb -0.01 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.63 1dm1 h ALA 5 CO -0.10 0.06 0.36 0.93 0.00 0.00 0.00 179.25 180.51 1dm1 h GLU 6 N 0.33 0.86 -0.36 0.00 5.08 -1.83 -1.90 114.58 116.77 1dm1 h GLU 6 Ca 0.10 -0.09 0.03 0.00 -1.00 0.00 0.00 59.36 58.39 1dm1 h GLU 6 Cb 0.29 -0.17 -0.03 0.00 0.50 0.00 0.00 28.75 29.34 1dm1 h GLU 6 CO 0.00 0.63 0.18 0.00 -1.00 0.00 0.00 179.01 178.82 1dm1 h ALA 7 N 1.18 0.44 -0.76 3.43 0.00 -1.01 0.92 119.26 123.45 1dm1 h ALA 7 Ca 0.22 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.13 1dm1 h ALA 7 Cb 0.01 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 17.71 1dm1 h ALA 7 CO -0.04 -0.19 0.44 0.22 0.00 0.00 0.00 179.25 179.67 1dm1 h ASP 8 N 0.36 0.94 -0.51 0.00 3.58 -1.19 -0.67 116.42 118.93 1dm1 h ASP 8 Ca 0.15 -0.08 -0.08 0.00 0.42 0.00 0.00 57.03 57.43 1dm1 h ASP 8 Cb 0.06 -0.24 -0.02 0.00 1.72 0.00 0.00 39.33 40.85 1dm1 h ASP 8 CO -0.10 0.75 -0.01 -0.07 -2.88 0.00 0.00 179.24 176.93 1dm1 h LEU 9 N 1.05 0.90 -0.60 2.28 4.07 -0.87 -1.09 115.31 121.05 1dm1 h LEU 9 Ca 0.27 -0.31 -0.03 0.00 0.08 0.00 0.00 57.88 57.89 1dm1 h LEU 9 Cb 0.01 -0.24 -0.03 0.00 1.08 0.00 0.00 40.66 41.48 1dm1 h LEU 9 CO -0.05 0.99 0.26 0.00 -1.08 0.00 0.00 178.44 178.56 1dm1 h ALA 10 N 0.94 0.78 -0.51 1.53 0.00 -0.70 -1.61 119.26 119.70 1dm1 h ALA 10 Ca 0.14 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 54.88 1dm1 h ALA 10 Cb 0.53 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 1dm1 h ALA 10 CO 0.03 0.38 0.22 0.78 0.00 0.00 0.00 179.25 180.65 1dm1 h GLY 11 N 0.83 0.80 0.89 0.00 0.00 -0.96 -0.83 103.07 103.80 1dm1 h GLY 11 Ca 0.20 -0.42 -0.05 0.00 0.00 0.00 0.00 47.33 47.06 1dm1 h GLY 11 CO -0.02 0.40 -0.02 0.50 0.00 0.00 0.00 176.54 177.41 1dm1 h LYS 12 N 0.68 0.55 0.00 4.80 1.57 -1.01 -2.32 116.57 120.84 1dm1 h LYS 12 Ca 0.17 -0.18 -0.02 0.00 -1.87 0.00 0.00 60.65 58.75 1dm1 h LYS 12 Cb 0.17 -0.05 -0.00 0.00 0.08 0.00 0.00 32.23 32.43 1dm1 h LYS 12 CO -0.02 0.70 -0.08 0.66 -0.57 0.00 0.00 179.45 180.15 1dm1 h SER 13 N 0.33 0.00 1.07 0.86 4.64 -1.12 -3.22 113.55 116.12 1dm1 h SER 13 Ca 0.08 0.00 -0.12 0.00 -0.47 0.00 0.00 61.79 61.28 1dm1 h SER 13 Cb 0.46 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.53 1dm1 h SER 13 CO 0.02 0.08 -0.98 -0.25 -0.87 0.00 0.00 176.83 174.82 1dm1 h TRP 14 N 0.00 0.00 -0.16 4.77 2.91 -0.96 -3.39 115.95 119.12 1dm1 h TRP 14 Ca -0.00 0.00 0.02 0.00 1.13 0.00 0.00 58.89 60.04 1dm1 h TRP 14 Cb 0.60 0.00 -0.02 0.00 -0.51 0.00 0.00 29.16 29.23 1dm1 h TRP 14 CO 0.00 0.48 0.04 0.00 -1.03 0.00 0.00 178.44 177.92 1dm1 h ALA 15 N 1.52 0.16 0.00 2.65 0.00 -1.43 0.19 119.26 122.37 1dm1 h ALA 15 Ca -0.08 0.02 -0.04 0.00 0.00 0.00 0.00 54.91 54.81 1dm1 h ALA 15 Cb 1.43 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.24 1dm1 h ALA 15 CO 0.05 -0.40 -0.21 -1.00 0.00 0.00 0.00 179.25 177.69 1dm1 h PRO 16 N 0.11 0.00 -0.17 0.00 0.13 -1.78 0.19 132.00 130.47 1dm1 h PRO 16 Ca 0.07 0.00 -0.13 0.00 -0.87 0.00 0.00 66.00 65.07 1dm1 h PRO 16 Cb 0.06 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.19 1dm1 h PRO 16 CO -0.09 0.21 -0.41 0.28 -0.23 0.00 0.00 178.00 177.76 1dm1 h VAL 17 N 0.00 1.34 0.00 1.56 2.07 -1.23 -3.17 116.25 116.82 1dm1 h VAL 17 Ca -0.00 -1.67 -0.10 0.00 0.82 0.00 0.00 66.70 65.75 1dm1 h VAL 17 Cb 0.52 1.97 -0.01 0.00 -1.52 0.00 0.00 31.29 32.24 1dm1 h VAL 17 CO 0.03 0.51 -0.49 0.15 0.02 0.00 0.00 177.57 177.78 1dm1 h PHE 18 N 0.22 0.00 0.00 1.57 3.57 -0.79 -2.66 116.94 118.85 1dm1 h PHE 18 Ca -0.00 0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.48 1dm1 h PHE 18 Cb 1.02 0.00 -0.00 0.00 2.79 0.00 0.00 35.95 39.76 1dm1 h PHE 18 CO 0.10 0.49 -0.09 0.00 -2.23 0.00 0.00 178.31 176.58 1dm1 h ALA 19 N 1.51 1.48 -1.63 2.41 0.00 -0.61 -2.07 119.26 120.35 1dm1 h ALA 19 Ca -0.00 -0.08 -0.62 0.00 0.00 0.00 0.00 54.91 54.20 1dm1 h ALA 19 Cb 1.15 -0.01 -0.40 0.00 0.00 0.00 0.00 17.79 18.53 1dm1 h ALA 19 CO 0.06 0.12 -0.46 -1.71 0.00 0.00 0.00 179.25 177.26 1dm1 n ASN 20 N -3.89 5.05 -0.24 0.00 5.15 -1.01 -4.93 115.26 115.39 1dm1 n ASN 20 Ca -0.02 -3.72 -0.05 0.00 -0.60 0.00 0.00 54.58 50.19 1dm1 n ASN 20 Cb 0.19 -0.57 0.01 0.00 -0.53 0.00 0.00 39.78 38.88 1dm1 n ASN 20 CO 0.00 0.00 0.00 0.50 1.40 0.00 0.00 177.26 179.16 1dm1 h LYS 21 N 2.77 -0.13 0.17 1.20 3.64 -1.36 -1.00 116.57 121.86 1dm1 h LYS 21 Ca 0.30 0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.68 1dm1 h LYS 21 Cb 0.71 0.03 0.00 0.00 -0.41 0.00 0.00 32.23 32.56 1dm1 h LYS 21 CO 0.92 -0.08 -0.08 -0.91 -2.27 0.00 0.00 179.45 177.02 1dm1 h ASN 22 N -0.13 -0.19 -0.21 4.20 -0.26 -1.90 0.12 115.58 117.21 1dm1 h ASN 22 Ca 0.25 -0.14 -0.11 0.00 -0.56 0.00 0.00 56.30 55.74 1dm1 h ASN 22 Cb 0.56 0.05 -0.01 0.00 -1.06 0.00 0.00 38.32 37.86 1dm1 h ASN 22 CO -0.75 0.03 -0.26 0.00 -1.06 0.00 0.00 177.43 175.39 1dm1 h ALA 23 N 0.39 0.91 -0.01 -0.83 0.00 -1.95 -2.40 119.26 115.37 1dm1 h ALA 23 Ca -0.02 -0.38 -0.18 0.00 0.00 0.00 0.00 54.91 54.33 1dm1 h ALA 23 Cb 0.32 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 1dm1 h ALA 23 CO 0.04 0.62 -0.79 -0.91 0.00 0.00 0.00 179.25 178.21 1dm1 h ASN 24 N 0.60 0.20 -0.47 0.00 2.35 -1.11 -1.61 115.58 115.53 1dm1 h ASN 24 Ca 0.08 -0.15 -0.08 0.00 -0.55 0.00 0.00 56.30 55.60 1dm1 h ASN 24 Cb 0.75 -0.06 -0.02 0.00 0.05 0.00 0.00 38.32 39.04 1dm1 h ASN 24 CO 0.06 0.91 -0.02 1.23 -1.65 0.00 0.00 177.43 177.96 1dm1 h GLY 25 N 1.86 0.91 0.99 2.83 0.00 -0.61 0.20 103.07 109.26 1dm1 h GLY 25 Ca -0.03 -0.68 -0.00 0.00 0.00 0.00 0.00 47.33 46.61 1dm1 h GLY 25 CO 0.12 0.63 0.31 -0.55 0.00 0.00 0.00 176.54 177.05 1dm1 h ASP 26 N 0.70 0.64 -0.05 0.19 5.19 -1.33 -2.40 116.42 119.37 1dm1 h ASP 26 Ca 0.13 -0.06 -0.09 0.00 -0.62 0.00 0.00 57.03 56.39 1dm1 h ASP 26 Cb 0.53 -0.16 -0.01 0.00 0.18 0.00 0.00 39.33 39.86 1dm1 h ASP 26 CO 0.03 0.51 -0.24 0.00 -3.12 0.00 0.00 179.24 176.42 1dm1 h ALA 27 N 1.15 1.13 0.33 3.45 0.00 -1.19 -1.52 119.26 122.61 1dm1 h ALA 27 Ca 0.19 -0.33 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 1dm1 h ALA 27 Cb -0.00 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 1dm1 h ALA 27 CO -0.03 0.54 -0.22 0.35 0.00 0.00 0.00 179.25 179.89 1dm1 h PHE 28 N 0.41 -0.57 -0.51 0.00 3.57 -0.63 0.17 116.94 119.38 1dm1 h PHE 28 Ca 0.06 -0.00 -0.08 0.00 3.53 0.00 0.00 57.97 61.48 1dm1 h PHE 28 Cb 0.64 0.21 -0.02 0.00 2.79 0.00 0.00 35.95 39.57 1dm1 h PHE 28 CO 0.02 -0.34 0.01 1.25 -2.23 0.00 0.00 178.31 177.02 1dm1 h LEU 29 N -0.53 0.81 -0.64 0.59 5.85 -1.20 -1.01 115.31 119.17 1dm1 h LEU 29 Ca -0.03 -0.20 -0.03 0.00 0.84 0.00 0.00 57.88 58.46 1dm1 h LEU 29 Cb 0.45 -0.21 -0.03 0.00 0.37 0.00 0.00 40.66 41.24 1dm1 h LEU 29 CO 0.02 0.87 0.27 0.58 -0.34 0.00 0.00 178.44 179.84 1dm1 h VAL 30 N 0.78 1.23 -0.41 1.05 2.07 -1.25 -0.79 116.25 118.94 1dm1 h VAL 30 Ca 0.15 -0.72 -0.09 0.00 0.82 0.00 0.00 66.70 66.86 1dm1 h VAL 30 Cb 0.46 0.51 -0.02 0.00 -1.52 0.00 0.00 31.29 30.72 1dm1 h VAL 30 CO 0.02 0.28 -0.13 0.00 0.02 0.00 0.00 177.57 177.76 1dm1 h ALA 31 N 1.11 1.01 -0.29 1.67 0.00 -0.58 0.13 119.26 122.30 1dm1 h ALA 31 Ca 0.22 -0.32 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 1dm1 h ALA 31 Cb 0.19 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1dm1 h ALA 31 CO -0.02 0.59 0.10 1.25 0.00 0.00 0.00 179.25 181.17 1dm1 h LEU 32 N 0.67 0.41 -1.12 0.00 5.85 -0.96 -1.52 115.31 118.63 1dm1 h LEU 32 Ca 0.11 -0.19 -0.09 0.00 0.84 0.00 0.00 57.88 58.55 1dm1 h LEU 32 Cb 0.60 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 41.51 1dm1 h LEU 32 CO 0.04 0.49 -0.43 -0.26 -0.34 0.00 0.00 178.44 177.94 1dm1 h PHE 33 N 0.31 0.00 -0.19 1.25 0.04 -0.72 0.23 116.94 117.86 1dm1 h PHE 33 Ca 0.09 0.00 -0.18 0.00 2.80 0.00 0.00 57.97 60.68 1dm1 h PHE 33 Cb 0.22 0.00 0.01 0.00 2.20 0.00 0.00 35.95 38.37 1dm1 h PHE 33 CO 0.00 0.43 -0.59 0.93 -0.60 0.00 0.00 178.31 178.48 1dm1 h GLU 34 N 0.00 0.74 -0.24 1.51 5.08 -0.57 -2.76 114.58 118.34 1dm1 h GLU 34 Ca -0.00 -0.54 0.00 0.00 -1.00 0.00 0.00 59.36 57.82 1dm1 h GLU 34 Cb 0.78 0.09 0.00 0.00 0.50 0.00 0.00 28.75 30.12 1dm1 h GLU 34 CO 0.06 1.16 0.00 0.36 -1.00 0.00 0.00 179.01 179.58 1dm1 n LYS 35 N -4.07 2.76 -3.46 2.33 2.85 -0.59 -4.52 118.16 113.46 1dm1 n LYS 35 Ca -0.06 -2.43 -0.26 0.00 -1.05 0.00 0.00 58.31 54.50 1dm1 n LYS 35 Cb 0.65 -1.54 -0.09 0.00 -0.65 0.00 0.00 35.03 33.39 1dm1 n LYS 35 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 177.40 178.54 1dm1 n PHE 36 N -0.24 0.92 0.27 5.58 3.72 0.81 -4.96 117.46 123.57 1dm1 n PHE 36 Ca 0.16 -3.74 0.18 0.00 -0.05 0.00 0.00 57.45 53.99 1dm1 n PHE 36 Cb 0.65 -0.23 0.94 0.00 -0.94 0.00 0.00 39.48 39.90 1dm1 n PHE 36 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 1dm1 h PRO 37 N 4.90 0.00 0.00 -1.08 0.14 -1.70 -0.20 132.00 134.06 1dm1 h PRO 37 Ca 0.18 0.00 0.00 0.00 0.14 0.00 0.00 66.00 66.32 1dm1 h PRO 37 Cb 0.82 0.00 0.00 0.00 0.14 0.00 0.00 31.00 31.96 1dm1 h PRO 37 CO 0.55 0.00 0.00 0.38 0.14 0.00 0.00 178.00 179.07 1dm1 h ASP 38 N 0.00 0.00 -0.82 1.44 2.03 -1.93 -2.72 116.42 114.42 1dm1 h ASP 38 Ca 0.04 0.00 0.15 0.00 -0.73 0.00 0.00 57.03 56.49 1dm1 h ASP 38 Cb 0.28 0.00 -0.06 0.00 -0.83 0.00 0.00 39.33 38.72 1dm1 h ASP 38 CO -0.00 0.00 0.54 0.28 -1.03 0.00 0.00 179.24 179.03 1dm1 h SER 39 N 0.00 0.50 0.66 4.15 0.02 -1.37 -1.59 113.55 115.91 1dm1 h SER 39 Ca 0.00 0.03 -0.04 0.00 -0.84 0.00 0.00 61.79 60.94 1dm1 h SER 39 Cb 0.53 -0.07 -0.01 0.00 0.14 0.00 0.00 62.40 62.99 1dm1 h SER 39 CO 0.00 0.25 -0.18 0.00 -1.14 0.00 0.00 176.83 175.75 1dm1 h ALA 40 N 1.62 1.13 0.00 3.77 0.00 -1.67 -2.95 119.26 121.17 1dm1 h ALA 40 Ca 0.41 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 55.15 1dm1 h ALA 40 Cb 0.83 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.59 1dm1 h ALA 40 CO -0.16 0.23 0.00 0.09 0.00 0.00 0.00 179.25 179.41 1dm1 n ASN 41 N -3.50 0.00 0.17 0.00 3.02 -0.60 -2.11 115.26 112.25 1dm1 n ASN 41 Ca -0.01 0.20 0.12 0.00 -0.03 0.00 0.00 54.58 54.86 1dm1 n ASN 41 Cb 0.34 -0.38 0.21 0.00 -0.61 0.00 0.00 39.78 39.35 1dm1 n ASN 41 CO 0.00 0.00 0.00 -0.26 -2.62 0.00 0.00 177.26 174.38 1dm1 h PHE 42 N 0.00 0.00 -3.52 3.10 -1.00 -1.65 -3.44 116.94 110.43 1dm1 h PHE 42 Ca 0.00 0.00 -0.61 0.00 2.81 0.00 0.00 57.97 60.17 1dm1 h PHE 42 Cb 0.28 0.00 -0.12 0.00 3.61 0.00 0.00 35.95 39.71 1dm1 h PHE 42 CO 0.00 0.00 -0.27 -0.06 -1.61 0.00 0.00 178.31 176.37 1dm1 s PHE 43 N -3.19 3.35 0.32 -0.55 0.40 -0.90 -4.97 117.98 112.44 1dm1 s PHE 43 Ca 0.07 0.51 0.01 0.00 -0.60 0.00 0.00 56.93 56.92 1dm1 s PHE 43 Cb 0.08 -2.47 0.57 0.00 0.51 0.00 0.00 43.02 41.71 1dm1 s PHE 43 CO 0.67 -0.01 1.96 0.00 0.70 0.00 0.00 175.22 178.53 1dm1 h ALA 44 N 7.46 1.53 0.00 5.36 0.00 -1.86 0.67 119.26 132.42 1dm1 h ALA 44 Ca -0.36 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.49 1dm1 h ALA 44 Cb 1.16 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 18.68 1dm1 h ALA 44 CO 0.70 0.39 -0.08 -0.44 0.00 0.00 0.00 179.25 179.81 1dm1 h ASP 45 N 0.97 0.00 0.00 0.00 3.32 -1.93 -3.32 116.42 115.46 1dm1 h ASP 45 Ca 0.32 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.37 1dm1 h ASP 45 Cb 0.06 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.61 1dm1 h ASP 45 CO -0.10 0.08 -0.47 0.49 -1.72 0.00 0.00 179.24 177.52 1dm1 n PHE 46 N -3.24 0.00 -1.68 4.55 3.72 -0.24 -4.97 117.46 115.60 1dm1 n PHE 46 Ca 0.00 0.00 -0.53 0.00 -0.05 0.00 0.00 57.45 56.87 1dm1 n PHE 46 Cb 0.33 -0.03 -0.06 0.00 -0.94 0.00 0.00 39.48 38.78 1dm1 n PHE 46 CO 0.00 0.00 0.00 1.17 -0.05 0.00 0.00 176.76 177.88 1dm1 n LYS 47 N -1.25 1.57 0.00 -1.08 3.00 0.06 -1.39 118.16 119.07 1dm1 n LYS 47 Ca 0.01 0.57 0.00 0.00 -0.00 0.00 0.00 58.31 58.89 1dm1 n LYS 47 Cb 0.11 -2.31 0.00 0.00 0.00 0.00 0.00 35.03 32.83 1dm1 n LYS 47 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1dm1 n GLY 48 N 3.93 2.25 3.86 3.14 0.00 -1.26 -5.04 105.19 112.07 1dm1 n GLY 48 Ca 0.23 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.93 1dm1 n GLY 48 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1dm1 s LYS 49 N -0.53 3.93 0.92 1.61 1.02 -0.49 -5.08 119.74 121.12 1dm1 s LYS 49 Ca 0.00 0.54 -0.13 0.00 0.02 0.00 0.00 55.97 56.40 1dm1 s LYS 49 Cb 0.00 -2.48 0.15 0.00 -0.52 0.00 0.00 37.83 34.97 1dm1 s LYS 49 CO 0.00 0.18 1.18 -1.54 -0.92 0.00 0.00 175.35 174.24 1dm1 s SER 50 N -2.40 3.49 0.46 2.83 1.04 -1.26 -4.88 113.70 112.98 1dm1 s SER 50 Ca 0.52 0.77 0.20 0.00 0.48 0.00 0.00 55.95 57.93 1dm1 s SER 50 Cb -0.10 -1.21 1.10 0.00 0.10 0.00 0.00 66.02 65.91 1dm1 s SER 50 CO 0.20 -2.54 1.96 0.58 0.98 0.00 0.00 173.24 174.42 1dm1 h VAL 51 N -1.50 0.89 -0.45 5.02 2.07 -1.98 -2.09 116.25 118.21 1dm1 h VAL 51 Ca -0.48 -0.82 -0.08 0.00 0.82 0.00 0.00 66.70 66.15 1dm1 h VAL 51 Cb 1.31 1.48 -0.02 0.00 -1.52 0.00 0.00 31.29 32.54 1dm1 h VAL 51 CO 0.57 0.21 -0.03 0.00 0.02 0.00 0.00 177.57 178.34 1dm1 h ALA 52 N 1.79 0.61 -0.29 1.67 0.00 -1.99 0.18 119.26 121.22 1dm1 h ALA 52 Ca -0.00 -0.29 -0.09 0.00 0.00 0.00 0.00 54.91 54.53 1dm1 h ALA 52 Cb 0.46 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 1dm1 h ALA 52 CO 0.03 0.43 -0.20 -0.44 0.00 0.00 0.00 179.25 179.07 1dm1 h ASP 53 N 0.66 0.54 -0.36 0.00 3.32 -1.81 -2.81 116.42 115.96 1dm1 h ASP 53 Ca 0.12 -0.17 -0.10 0.00 0.02 0.00 0.00 57.03 56.91 1dm1 h ASP 53 Cb 0.54 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 39.94 1dm1 h ASP 53 CO 0.03 0.75 -0.15 0.40 -1.72 0.00 0.00 179.24 178.54 1dm1 h ILE 54 N 0.49 1.28 -0.30 0.35 2.04 -0.70 -1.80 117.51 118.88 1dm1 h ILE 54 Ca 0.08 -1.27 0.09 0.00 1.00 0.00 0.00 64.86 64.76 1dm1 h ILE 54 Cb 0.62 1.34 -0.01 0.00 -0.74 0.00 0.00 36.82 38.03 1dm1 h ILE 54 CO 0.04 0.42 0.26 0.11 0.00 0.00 0.00 178.15 178.98 1dm1 h LYS 55 N 0.53 0.00 -0.03 2.37 1.57 -0.47 -0.49 116.57 120.05 1dm1 h LYS 55 Ca 0.08 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.86 1dm1 h LYS 55 Cb 0.69 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.00 1dm1 h LYS 55 CO 0.05 0.00 -0.12 0.00 -0.57 0.00 0.00 179.45 178.80 1dm1 n ALA 56 N -2.47 2.75 -1.78 3.86 0.00 -0.93 -4.94 120.51 117.00 1dm1 n ALA 56 Ca 0.04 -0.68 -0.39 0.00 0.00 0.00 0.00 53.44 52.41 1dm1 n ALA 56 Cb 0.42 -0.80 -0.06 0.00 0.00 0.00 0.00 19.45 19.01 1dm1 n ALA 56 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1dm1 s SER 57 N -2.11 7.55 0.38 0.00 0.15 -0.19 -4.92 113.70 114.56 1dm1 s SER 57 Ca 0.25 1.89 0.28 0.00 0.70 0.00 0.00 55.95 59.07 1dm1 s SER 57 Cb 0.19 -2.59 1.17 0.00 -1.71 0.00 0.00 66.02 63.09 1dm1 s SER 57 CO 0.37 0.12 1.83 1.55 1.20 0.00 0.00 173.24 178.31 1dm1 h PRO 58 N 3.95 0.00 0.00 5.44 0.13 -1.92 -2.08 132.00 137.53 1dm1 h PRO 58 Ca -0.46 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 1dm1 h PRO 58 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 1dm1 h PRO 58 CO 0.67 0.00 0.00 1.63 -0.23 0.00 0.00 178.00 180.07 1dm1 n LYS 59 N -2.58 0.20 -0.02 0.86 4.76 -1.26 -2.65 118.16 117.47 1dm1 n LYS 59 Ca 0.01 0.34 -0.09 0.00 -2.87 0.00 0.00 58.31 55.70 1dm1 n LYS 59 Cb 0.25 -1.83 -0.04 0.00 -1.84 0.00 0.00 35.03 31.57 1dm1 n LYS 59 CO 0.00 0.00 0.00 1.25 -1.37 0.00 0.00 177.40 177.28 1dm1 h LEU 60 N 0.00 -0.04 -0.64 -0.35 5.85 -1.62 -2.65 115.31 115.86 1dm1 h LEU 60 Ca 0.00 0.03 -0.04 0.00 0.84 0.00 0.00 57.88 58.71 1dm1 h LEU 60 Cb 0.47 0.05 -0.03 0.00 0.37 0.00 0.00 40.66 41.53 1dm1 h LEU 60 CO 0.00 -0.00 0.25 -0.09 -0.34 0.00 0.00 178.44 178.26 1dm1 h ARG 61 N 0.06 0.96 0.09 1.25 9.65 -1.71 -0.67 114.38 124.00 1dm1 h ARG 61 Ca 0.07 -0.18 0.02 0.00 -1.10 0.00 0.00 59.98 58.79 1dm1 h ARG 61 Cb 0.08 -0.15 -0.03 0.00 -1.39 0.00 0.00 29.97 28.48 1dm1 h ARG 61 CO -0.11 0.81 -0.23 -0.44 2.80 0.00 0.00 179.97 182.80 1dm1 h ASP 62 N 0.90 -0.64 -0.37 -3.80 3.32 -1.58 -1.28 116.42 112.97 1dm1 h ASP 62 Ca 0.21 0.08 -0.13 0.00 0.02 0.00 0.00 57.03 57.21 1dm1 h ASP 62 Cb 0.22 0.25 -0.01 0.00 0.22 0.00 0.00 39.33 40.01 1dm1 h ASP 62 CO -0.02 -0.31 -0.28 0.45 -1.72 0.00 0.00 179.24 177.37 1dm1 h HIS 63 N -0.40 1.00 -0.32 4.55 3.86 -1.30 -2.93 115.15 119.61 1dm1 h HIS 63 Ca 0.04 -0.28 -0.09 0.00 -1.16 0.00 0.00 60.37 58.87 1dm1 h HIS 63 Cb 0.44 -0.22 -0.02 0.00 1.06 0.00 0.00 27.41 28.68 1dm1 h HIS 63 CO -0.22 1.07 -0.19 0.66 0.86 0.00 0.00 177.93 180.10 1dm1 h SER 64 N 0.65 0.60 0.20 2.45 4.64 -1.11 -1.93 113.55 119.05 1dm1 h SER 64 Ca 0.07 -0.19 -0.18 0.00 -0.47 0.00 0.00 61.79 61.01 1dm1 h SER 64 Cb 0.85 -0.16 -0.00 0.00 -0.31 0.00 0.00 62.40 62.78 1dm1 h SER 64 CO 0.07 0.80 -0.72 0.77 -0.87 0.00 0.00 176.83 176.89 1dm1 h SER 65 N 0.54 0.54 -0.28 4.97 4.64 -1.26 -2.24 113.55 120.45 1dm1 h SER 65 Ca 0.08 -0.34 0.00 0.00 -0.47 0.00 0.00 61.79 61.06 1dm1 h SER 65 Cb 0.64 -0.16 -0.01 0.00 -0.31 0.00 0.00 62.40 62.55 1dm1 h SER 65 CO 0.04 1.09 0.19 0.74 -0.87 0.00 0.00 176.83 178.02 1dm1 h THR 66 N 0.31 1.08 -0.09 2.95 2.02 -1.39 0.39 112.91 118.18 1dm1 h THR 66 Ca -0.03 -0.15 0.03 0.00 0.77 0.00 0.00 66.41 67.03 1dm1 h THR 66 Cb 1.29 0.67 -0.03 0.00 -1.74 0.00 0.00 68.15 68.34 1dm1 h THR 66 CO 0.13 0.07 -0.10 0.40 0.37 0.00 0.00 175.52 176.39 1dm1 h ILE 67 N 0.38 0.73 -0.09 3.11 2.04 -1.27 -2.64 117.51 119.77 1dm1 h ILE 67 Ca 0.10 0.00 -0.09 0.00 1.00 0.00 0.00 64.86 65.87 1dm1 h ILE 67 Cb -0.04 0.73 -0.01 0.00 -0.74 0.00 0.00 36.82 36.76 1dm1 h ILE 67 CO -0.02 0.00 -0.35 -0.26 0.00 0.00 0.00 178.15 177.52 1dm1 h PHE 68 N -0.12 0.21 -0.62 1.37 -1.00 -1.26 -0.47 116.94 115.04 1dm1 h PHE 68 Ca 0.07 -0.05 -0.09 0.00 2.81 0.00 0.00 57.97 60.71 1dm1 h PHE 68 Cb 0.22 -0.05 -0.02 0.00 3.61 0.00 0.00 35.95 39.71 1dm1 h PHE 68 CO -0.20 0.52 0.05 1.15 -1.61 0.00 0.00 178.31 178.22 1dm1 h THR 69 N 0.16 1.26 0.00 -1.55 2.02 -0.81 -1.25 112.91 112.75 1dm1 h THR 69 Ca 0.02 -1.09 -0.22 0.00 0.77 0.00 0.00 66.41 65.89 1dm1 h THR 69 Cb 0.70 0.75 -0.03 0.00 -1.74 0.00 0.00 68.15 67.82 1dm1 h THR 69 CO 0.05 0.40 -1.12 -0.09 0.37 0.00 0.00 175.52 175.13 1dm1 h ARG 70 N 0.96 0.00 -0.51 6.66 9.65 -1.19 -2.75 114.38 127.20 1dm1 h ARG 70 Ca 0.18 0.00 -0.02 0.00 -1.10 0.00 0.00 59.98 59.04 1dm1 h ARG 70 Cb 0.50 0.00 -0.02 0.00 -1.39 0.00 0.00 29.97 29.05 1dm1 h ARG 70 CO 0.02 0.87 0.24 -0.07 2.80 0.00 0.00 179.97 183.83 1dm1 h LEU 71 N 0.00 0.67 -0.79 3.80 3.38 -1.03 -1.00 115.31 120.34 1dm1 h LEU 71 Ca -0.07 -0.13 0.12 0.00 0.09 0.00 0.00 57.88 57.89 1dm1 h LEU 71 Cb 1.80 -0.17 -0.08 0.00 0.09 0.00 0.00 40.66 42.29 1dm1 h LEU 71 CO 0.12 0.62 0.41 -1.13 0.09 0.00 0.00 178.44 178.54 1dm1 h ASN 72 N 0.68 0.52 -0.70 -0.43 -1.24 -1.12 -0.70 115.58 112.58 1dm1 h ASN 72 Ca 0.17 0.07 -0.03 0.00 0.71 0.00 0.00 56.30 57.23 1dm1 h ASN 72 Cb 0.13 -0.01 -0.03 0.00 0.73 0.00 0.00 38.32 39.13 1dm1 h ASN 72 CO -0.02 0.26 0.33 -0.33 -1.29 0.00 0.00 177.43 176.38 1dm1 h GLU 73 N 0.64 1.02 -0.57 6.67 5.08 -1.12 -0.91 114.58 125.39 1dm1 h GLU 73 Ca 0.41 -0.16 -0.00 0.00 -1.00 0.00 0.00 59.36 58.61 1dm1 h GLU 73 Cb 0.50 -0.18 -0.03 0.00 0.50 0.00 0.00 28.75 29.54 1dm1 h GLU 73 CO -0.31 0.81 0.34 0.74 -1.00 0.00 0.00 179.01 179.60 1dm1 h PHE 74 N 0.99 0.74 -0.24 4.33 0.04 -0.53 -2.43 116.94 119.84 1dm1 h PHE 74 Ca 0.24 -0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.99 1dm1 h PHE 74 Cb 0.14 -0.24 -0.01 0.00 2.20 0.00 0.00 35.95 38.03 1dm1 h PHE 74 CO 0.01 0.51 0.08 0.28 -0.60 0.00 0.00 178.31 178.59 1dm1 h VAL 75 N 0.76 1.19 0.00 -0.55 2.07 -0.87 -1.27 116.25 117.58 1dm1 h VAL 75 Ca 0.20 -0.59 0.00 0.00 0.82 0.00 0.00 66.70 67.14 1dm1 h VAL 75 Cb -0.02 1.12 0.00 0.00 -1.52 0.00 0.00 31.29 30.87 1dm1 h VAL 75 CO -0.04 0.19 0.00 0.59 0.02 0.00 0.00 177.57 178.33 1dm1 n ASN 76 N -4.77 0.42 -0.83 0.57 5.03 -0.37 -2.93 115.26 112.39 1dm1 n ASN 76 Ca -0.03 0.55 0.07 0.00 0.87 0.00 0.00 54.58 56.04 1dm1 n ASN 76 Cb 0.15 -0.66 0.21 0.00 -1.02 0.00 0.00 39.78 38.46 1dm1 n ASN 76 CO 0.00 0.00 0.00 0.59 -1.83 0.00 0.00 177.26 176.02 1dm1 n ASN 77 N -1.91 3.45 0.10 6.41 3.02 -0.92 -4.78 115.26 120.62 1dm1 n ASN 77 Ca 0.05 -2.39 0.04 0.00 -0.03 0.00 0.00 54.58 52.25 1dm1 n ASN 77 Cb 0.35 -0.38 0.43 0.00 -0.61 0.00 0.00 39.78 39.57 1dm1 n ASN 77 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1dm1 h ALA 78 N 2.18 1.63 -0.20 5.41 0.00 -1.11 -1.94 119.26 125.23 1dm1 h ALA 78 Ca 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.79 1dm1 h ALA 78 Cb 1.05 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.74 1dm1 h ALA 78 CO 0.10 0.28 0.00 0.00 0.00 0.00 0.00 179.25 179.63 1dm1 n ALA 79 N -2.49 2.50 -3.42 0.00 0.00 -1.26 -1.23 120.51 114.61 1dm1 n ALA 79 Ca 0.00 -0.49 -0.44 0.00 0.00 0.00 0.00 53.44 52.51 1dm1 n ALA 79 Cb 0.18 -1.07 -0.06 0.00 0.00 0.00 0.00 19.45 18.50 1dm1 n ALA 79 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 1dm1 s ASN 80 N -1.36 6.05 0.39 0.00 3.84 -0.73 -4.86 114.94 118.28 1dm1 s ASN 80 Ca 0.27 -2.00 0.06 0.00 0.21 0.00 0.00 52.86 51.41 1dm1 s ASN 80 Cb 0.14 -2.12 0.77 0.00 -0.55 0.00 0.00 41.25 39.49 1dm1 s ASN 80 CO 0.21 -0.74 1.99 0.00 -2.79 0.00 0.00 177.10 175.77 1dm1 h ALA 81 N 8.51 1.58 0.04 1.71 0.00 -1.84 0.35 119.26 129.60 1dm1 h ALA 81 Ca -0.20 -0.10 -0.27 0.00 0.00 0.00 0.00 54.91 54.34 1dm1 h ALA 81 Cb 1.08 -0.15 0.02 0.00 0.00 0.00 0.00 17.79 18.74 1dm1 h ALA 81 CO 0.93 0.33 -1.09 0.78 0.00 0.00 0.00 179.25 180.19 1dm1 h GLY 82 N 0.65 0.70 0.95 0.00 0.00 -1.95 -0.47 103.07 102.96 1dm1 h GLY 82 Ca 0.13 -1.30 -0.09 0.00 0.00 0.00 0.00 47.33 46.07 1dm1 h GLY 82 CO -0.01 1.15 -0.11 1.70 0.00 0.00 0.00 176.54 179.26 1dm1 h LYS 83 N 0.33 0.70 -0.82 4.80 1.63 -1.77 -2.72 116.57 118.72 1dm1 h LYS 83 Ca -0.14 -0.28 0.03 0.00 -0.85 0.00 0.00 60.65 59.40 1dm1 h LYS 83 Cb 1.75 -0.03 -0.05 0.00 -0.60 0.00 0.00 32.23 33.30 1dm1 h LYS 83 CO 0.21 0.88 0.53 0.52 -3.45 0.00 0.00 179.45 178.14 1dm1 h MET 84 N 0.49 1.02 -0.56 1.90 2.86 -0.34 -0.11 114.93 120.19 1dm1 h MET 84 Ca 0.09 -0.06 -0.01 0.00 -2.06 0.00 0.00 59.70 57.66 1dm1 h MET 84 Cb 0.63 -0.23 -0.03 0.00 0.06 0.00 0.00 31.60 32.03 1dm1 h MET 84 CO 0.04 0.67 0.32 1.03 1.06 0.00 0.00 176.91 180.04 1dm1 h SER 85 N 1.05 0.69 -0.25 1.22 0.87 -0.96 -0.94 113.55 115.23 1dm1 h SER 85 Ca 0.32 -0.08 -0.17 0.00 -1.23 0.00 0.00 61.79 60.63 1dm1 h SER 85 Cb -0.03 -0.17 -0.00 0.00 -0.44 0.00 0.00 62.40 61.75 1dm1 h SER 85 CO -0.10 0.57 -0.48 0.00 -0.53 0.00 0.00 176.83 176.29 1dm1 h ALA 86 N 1.15 0.58 -0.73 6.23 0.00 -1.14 -2.80 119.26 122.55 1dm1 h ALA 86 Ca 0.20 -0.49 -0.06 0.00 0.00 0.00 0.00 54.91 54.57 1dm1 h ALA 86 Cb 0.02 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.68 1dm1 h ALA 86 CO -0.03 0.68 0.24 0.52 0.00 0.00 0.00 179.25 180.65 1dm1 h MET 87 N 0.65 1.12 -0.37 0.00 2.86 -0.74 -1.44 114.93 117.02 1dm1 h MET 87 Ca 0.03 -0.23 -0.16 0.00 -2.06 0.00 0.00 59.70 57.28 1dm1 h MET 87 Cb 1.06 -0.17 -0.01 0.00 0.06 0.00 0.00 31.60 32.55 1dm1 h MET 87 CO 0.11 0.95 -0.38 -0.07 1.06 0.00 0.00 176.91 178.57 1dm1 h LEU 88 N 1.08 0.97 -0.18 1.22 3.38 -1.21 0.16 115.31 120.74 1dm1 h LEU 88 Ca 0.24 -0.47 -0.13 0.00 0.09 0.00 0.00 57.88 57.61 1dm1 h LEU 88 Cb 0.29 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.74 1dm1 h LEU 88 CO -0.01 1.25 -0.61 0.77 0.09 0.00 0.00 178.44 179.92 1dm1 h SER 89 N 0.72 0.00 -0.13 -0.43 4.64 -1.38 -0.47 113.55 116.51 1dm1 h SER 89 Ca 0.06 0.00 0.03 0.00 -0.47 0.00 0.00 61.79 61.40 1dm1 h SER 89 Cb 0.98 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 63.01 1dm1 h SER 89 CO 0.09 0.61 -0.50 -0.61 -0.87 0.00 0.00 176.83 175.56 1dm1 h GLN 90 N 0.00 -0.51 -0.48 4.77 4.15 -1.05 -2.26 115.11 119.72 1dm1 h GLN 90 Ca -0.01 0.04 -0.00 0.00 0.77 0.00 0.00 58.65 59.45 1dm1 h GLN 90 Cb 1.39 0.12 -0.02 0.00 0.21 0.00 0.00 27.48 29.18 1dm1 h GLN 90 CO 0.08 -0.34 0.29 0.35 -1.93 0.00 0.00 178.83 177.28 1dm1 h PHE 91 N -0.53 0.63 -0.44 3.99 3.57 -0.80 -1.15 116.94 122.21 1dm1 h PHE 91 Ca 0.03 -0.00 -0.04 0.00 3.53 0.00 0.00 57.97 61.49 1dm1 h PHE 91 Cb 0.62 -0.21 -0.02 0.00 2.79 0.00 0.00 35.95 39.14 1dm1 h PHE 91 CO -0.58 0.44 0.13 0.00 -2.23 0.00 0.00 178.31 176.07 1dm1 h ALA 92 N 1.14 0.58 -0.38 2.41 0.00 -1.02 -1.63 119.26 120.36 1dm1 h ALA 92 Ca 0.17 -0.18 -0.02 0.00 0.00 0.00 0.00 54.91 54.88 1dm1 h ALA 92 Cb -0.01 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 1dm1 h ALA 92 CO -0.03 0.23 0.15 0.87 0.00 0.00 0.00 179.25 180.48 1dm1 h LYS 93 N 0.57 0.56 -0.45 0.00 1.57 -1.11 -0.38 116.57 117.34 1dm1 h LYS 93 Ca 0.14 -0.10 0.06 0.00 -1.87 0.00 0.00 60.65 58.88 1dm1 h LYS 93 Cb 0.27 -0.09 -0.05 0.00 0.08 0.00 0.00 32.23 32.44 1dm1 h LYS 93 CO -0.00 0.54 0.15 0.93 -0.57 0.00 0.00 179.45 180.50 1dm1 h GLU 94 N 0.47 0.31 -0.26 3.15 5.08 -1.17 -1.49 114.58 120.67 1dm1 h GLU 94 Ca 0.13 -0.02 -0.17 0.00 -1.00 0.00 0.00 59.36 58.30 1dm1 h GLU 94 Cb 0.18 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.36 1dm1 h GLU 94 CO -0.01 0.21 -0.51 0.45 -1.00 0.00 0.00 179.01 178.15 1dm1 h HIS 95 N 0.32 1.01 -0.55 4.33 3.86 -1.00 -2.55 115.15 120.57 1dm1 h HIS 95 Ca 0.21 -0.36 0.04 0.00 -1.16 0.00 0.00 60.37 59.10 1dm1 h HIS 95 Cb 0.21 -0.19 -0.03 0.00 1.06 0.00 0.00 27.41 28.47 1dm1 h HIS 95 CO -0.16 1.17 0.36 0.28 0.86 0.00 0.00 177.93 180.45 1dm1 h VAL 96 N 0.56 1.05 -0.07 2.45 2.07 -0.97 0.91 116.25 122.25 1dm1 h VAL 96 Ca 0.01 -0.21 0.02 0.00 0.82 0.00 0.00 66.70 67.34 1dm1 h VAL 96 Cb 1.11 0.39 -0.00 0.00 -1.52 0.00 0.00 31.29 31.28 1dm1 h VAL 96 CO 0.11 0.11 0.08 1.23 0.02 0.00 0.00 177.57 179.12 1dm1 h GLY 97 N 0.60 0.00 -2.53 2.17 0.00 -0.84 -0.66 103.07 101.82 1dm1 h GLY 97 Ca 0.22 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.55 1dm1 h GLY 97 CO -0.06 0.00 0.00 0.69 0.00 0.00 0.00 176.54 177.17 1dm1 n PHE 98 N -3.76 0.99 -1.00 5.60 3.72 0.20 -4.94 117.46 118.28 1dm1 n PHE 98 Ca -0.01 -0.53 0.00 0.00 -0.05 0.00 0.00 57.45 56.86 1dm1 n PHE 98 Cb 0.18 -0.05 0.00 0.00 -0.94 0.00 0.00 39.48 38.66 1dm1 n PHE 98 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1dm1 n GLY 99 N 1.35 0.46 3.78 1.37 0.00 -0.25 -5.01 105.19 106.90 1dm1 n GLY 99 Ca 0.23 -0.33 -0.38 0.00 0.00 0.00 0.00 46.02 45.54 1dm1 n GLY 99 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1dm1 s VAL 100 N -2.00 5.06 0.00 1.61 1.01 -0.53 -4.98 120.40 120.57 1dm1 s VAL 100 Ca 0.00 0.94 0.00 0.00 0.00 0.00 0.00 61.98 62.92 1dm1 s VAL 100 Cb 0.00 -3.78 0.00 0.00 0.00 0.00 0.00 36.38 32.60 1dm1 s VAL 100 CO 0.00 0.46 0.00 0.61 0.00 0.00 0.00 175.10 176.17 1dm1 n GLY 101 N 2.46 4.09 0.25 4.51 0.00 -1.26 -3.78 105.19 111.46 1dm1 n GLY 101 Ca -0.10 -2.20 0.02 0.00 0.00 0.00 0.00 46.02 43.74 1dm1 n GLY 101 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1dm1 h SER 102 N 0.00 0.28 -1.00 1.61 4.64 -1.73 -2.78 113.55 114.58 1dm1 h SER 102 Ca 0.00 -0.05 0.03 0.00 -0.47 0.00 0.00 61.79 61.30 1dm1 h SER 102 Cb 0.00 -0.07 -0.05 0.00 -0.31 0.00 0.00 62.40 61.96 1dm1 h SER 102 CO 0.00 0.38 0.66 0.00 -0.87 0.00 0.00 176.83 177.00 1dm1 h ALA 103 N 1.65 1.32 -0.29 5.18 0.00 -1.96 -0.87 119.26 124.30 1dm1 h ALA 103 Ca 0.06 -0.06 -0.05 0.00 0.00 0.00 0.00 54.91 54.87 1dm1 h ALA 103 Cb 0.30 -0.38 -0.02 0.00 0.00 0.00 0.00 17.79 17.70 1dm1 h ALA 103 CO 0.01 0.60 -0.02 1.96 0.00 0.00 0.00 179.25 181.80 1dm1 h GLN 104 N 1.30 0.44 0.00 0.00 7.50 -1.90 -2.74 115.11 119.71 1dm1 h GLN 104 Ca 0.38 -0.09 -0.03 0.00 0.50 0.00 0.00 58.65 59.41 1dm1 h GLN 104 Cb -0.07 -0.07 -0.00 0.00 0.05 0.00 0.00 27.48 27.39 1dm1 h GLN 104 CO -0.10 0.49 -0.24 0.74 -1.50 0.00 0.00 178.83 178.21 1dm1 h PHE 105 N 0.42 0.00 -0.65 2.96 -1.00 -1.32 -2.79 116.94 114.55 1dm1 h PHE 105 Ca 0.09 0.00 -0.03 0.00 2.81 0.00 0.00 57.97 60.84 1dm1 h PHE 105 Cb 0.32 0.00 -0.03 0.00 3.61 0.00 0.00 35.95 39.85 1dm1 h PHE 105 CO 0.01 0.15 0.29 0.93 -1.61 0.00 0.00 178.31 178.07 1dm1 h GLU 106 N 0.00 0.94 -0.12 1.51 5.08 -0.92 -0.63 114.58 120.44 1dm1 h GLU 106 Ca -0.01 -0.14 -0.02 0.00 -1.00 0.00 0.00 59.36 58.20 1dm1 h GLU 106 Cb 1.12 -0.17 -0.00 0.00 0.50 0.00 0.00 28.75 30.19 1dm1 h GLU 106 CO 0.02 0.75 0.01 -0.91 -1.00 0.00 0.00 179.01 177.88 1dm1 h ASN 107 N 0.93 0.20 -0.50 1.42 -0.26 -1.42 -1.91 115.58 114.04 1dm1 h ASN 107 Ca 0.22 -0.28 0.04 0.00 -0.56 0.00 0.00 56.30 55.73 1dm1 h ASN 107 Cb 0.14 -0.05 -0.04 0.00 -1.06 0.00 0.00 38.32 37.30 1dm1 h ASN 107 CO -0.03 0.43 0.25 0.58 -1.06 0.00 0.00 177.43 177.61 1dm1 h VAL 108 N -0.03 0.95 -0.91 2.81 2.07 -1.22 -2.64 116.25 117.29 1dm1 h VAL 108 Ca 0.04 -0.17 0.07 0.00 0.82 0.00 0.00 66.70 67.46 1dm1 h VAL 108 Cb 0.32 0.42 -0.06 0.00 -1.52 0.00 0.00 31.29 30.44 1dm1 h VAL 108 CO 0.00 0.09 0.59 -0.09 0.02 0.00 0.00 177.57 178.19 1dm1 h ARG 109 N 0.49 0.99 0.00 1.57 2.43 -0.93 0.21 114.38 119.14 1dm1 h ARG 109 Ca 0.22 -0.06 -0.10 0.00 -0.81 0.00 0.00 59.98 59.23 1dm1 h ARG 109 Cb 0.13 -0.22 -0.01 0.00 -0.42 0.00 0.00 29.97 29.45 1dm1 h ARG 109 CO -0.16 0.65 -0.48 0.66 -1.51 0.00 0.00 179.97 179.14 1dm1 h SER 110 N 1.02 0.00 0.00 -3.80 4.64 -0.98 -3.25 113.55 111.17 1dm1 h SER 110 Ca 0.40 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.72 1dm1 h SER 110 Cb 0.23 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.32 1dm1 h SER 110 CO -0.15 0.48 -1.38 1.15 -0.87 0.00 0.00 176.83 176.06 1dm1 n MET 111 N -3.89 0.75 -0.07 4.77 0.00 -0.72 -4.69 117.12 113.27 1dm1 n MET 111 Ca -0.01 -0.09 -0.10 0.00 0.00 0.00 0.00 57.70 57.50 1dm1 n MET 111 Cb 0.51 -1.41 -0.03 0.00 0.00 0.00 0.00 33.22 32.29 1dm1 n MET 111 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 175.97 176.32 1dm1 h PHE 112 N 0.00 0.35 -0.93 3.17 3.57 -1.02 -1.46 116.94 120.62 1dm1 h PHE 112 Ca 0.00 -0.00 0.04 0.00 3.53 0.00 0.00 57.97 61.53 1dm1 h PHE 112 Cb 0.65 -0.12 -0.05 0.00 2.79 0.00 0.00 35.95 39.23 1dm1 h PHE 112 CO 0.00 0.27 0.61 -1.35 -2.23 0.00 0.00 178.31 175.62 1dm1 h PRO 113 N 0.33 1.14 0.00 6.41 0.11 -1.84 -0.96 132.00 137.19 1dm1 h PRO 113 Ca 0.09 -0.07 -0.12 0.00 0.11 0.00 0.00 66.00 66.02 1dm1 h PRO 113 Cb 0.03 -0.26 -0.02 0.00 0.11 0.00 0.00 31.00 30.86 1dm1 h PRO 113 CO -0.02 0.75 -0.57 0.78 -0.21 0.00 0.00 178.00 178.73 1dm1 h GLY 114 N 1.17 0.00 0.79 -0.55 0.00 -1.81 -1.55 103.07 101.12 1dm1 h GLY 114 Ca 0.37 0.00 -0.06 0.00 0.00 0.00 0.00 47.33 47.65 1dm1 h GLY 114 CO -0.11 0.00 -0.10 -2.75 0.00 0.00 0.00 176.54 173.57 1dm1 h PHE 115 N 0.00 0.46 -0.23 5.60 3.57 -0.30 -2.12 116.94 123.91 1dm1 h PHE 115 Ca -0.01 -0.12 0.00 0.00 3.53 0.00 0.00 57.97 61.38 1dm1 h PHE 115 Cb 1.06 -0.11 -0.01 0.00 2.79 0.00 0.00 35.95 39.69 1dm1 h PHE 115 CO 0.00 0.71 0.15 0.28 -2.23 0.00 0.00 178.31 177.22 1dm1 h VAL 116 N 0.08 1.08 0.00 1.41 2.07 -1.05 -2.54 116.25 117.31 1dm1 h VAL 116 Ca 0.04 -0.17 -0.03 0.00 0.82 0.00 0.00 66.70 67.35 1dm1 h VAL 116 Cb 0.59 0.78 -0.00 0.00 -1.52 0.00 0.00 31.29 31.14 1dm1 h VAL 116 CO 0.03 0.08 -0.16 0.00 0.02 0.00 0.00 177.57 177.54 1dm1 h ALA 117 N 1.06 1.47 0.00 1.67 0.00 -1.26 -1.63 119.26 120.56 1dm1 h ALA 117 Ca 0.08 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1dm1 h ALA 117 Cb -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.76 1dm1 h ALA 117 CO -0.02 0.19 0.00 0.66 0.00 0.00 0.00 179.25 180.09 1dm1 h SER 118 N 0.00 0.00 0.10 0.00 4.64 -0.94 -2.95 113.55 114.40 1dm1 h SER 118 Ca -0.00 0.00 -0.22 0.00 -0.47 0.00 0.00 61.79 61.10 1dm1 h SER 118 Cb 0.34 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.43 1dm1 h SER 118 CO 0.02 0.00 -1.11 0.58 -0.87 0.00 0.00 176.83 175.45 1dm1 h VAL 119 N 0.00 1.22 -2.05 0.95 2.07 -1.20 -3.48 116.25 113.76 1dm1 h VAL 119 Ca 0.00 -2.41 -0.02 0.00 0.82 0.00 0.00 66.70 65.09 1dm1 h VAL 119 Cb 0.58 2.86 -0.21 0.00 -1.52 0.00 0.00 31.29 32.99 1dm1 h VAL 119 CO 0.00 0.66 0.05 0.00 0.02 0.00 0.00 177.57 178.30 1dm1 s ALA 120 N -2.43 -1.77 0.05 1.67 0.00 -0.91 -5.01 121.76 113.36 1dm1 s ALA 120 Ca -0.19 2.17 -0.33 0.00 0.00 0.00 0.00 51.96 53.61 1dm1 s ALA 120 Cb 0.03 -1.27 -0.12 0.00 0.00 0.00 0.00 23.12 21.76 1dm1 s ALA 120 CO 0.76 -0.35 1.78 0.00 0.00 0.00 0.00 175.76 177.95 1dm1 n ALA 121 N 3.53 1.40 -2.18 0.00 0.00 -1.23 -4.09 120.51 117.94 1dm1 n ALA 121 Ca -0.17 0.34 -0.25 0.00 0.00 0.00 0.00 53.44 53.36 1dm1 n ALA 121 Cb 0.57 -2.49 0.02 0.00 0.00 0.00 0.00 19.45 17.55 1dm1 n ALA 121 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 1dm1 s PRO 122 N 2.77 2.99 0.80 0.00 0.04 -1.26 -5.04 135.00 135.29 1dm1 s PRO 122 Ca 0.85 -0.21 -0.12 0.00 0.04 0.00 0.00 61.00 61.56 1dm1 s PRO 122 Cb -0.62 -2.39 0.08 0.00 0.04 0.00 0.00 34.50 31.60 1dm1 s PRO 122 CO 0.43 -0.51 1.14 -1.25 0.04 0.00 0.00 177.00 176.85 1dm1 s PRO 123 N -4.80 1.88 0.30 0.56 0.04 -1.26 -4.92 135.00 126.79 1dm1 s PRO 123 Ca 0.52 1.47 -0.29 0.00 0.04 0.00 0.00 61.00 62.74 1dm1 s PRO 123 Cb -0.10 -1.83 -0.10 0.00 0.04 0.00 0.00 34.50 32.50 1dm1 s PRO 123 CO 0.42 -1.98 1.37 0.00 0.04 0.00 0.00 177.00 176.85 1dm1 s ALA 124 N -2.52 3.55 0.00 8.56 0.00 -1.26 -1.86 121.76 128.24 1dm1 s ALA 124 Ca 0.67 1.31 0.00 0.00 0.00 0.00 0.00 51.96 53.94 1dm1 s ALA 124 Cb -0.22 -3.52 0.00 0.00 0.00 0.00 0.00 23.12 19.38 1dm1 s ALA 124 CO 0.52 -0.71 0.00 0.41 0.00 0.00 0.00 175.76 175.98 1dm1 n GLY 125 N 1.36 3.15 0.35 0.00 0.00 -1.26 -4.93 105.19 103.87 1dm1 n GLY 125 Ca 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.03 1dm1 n GLY 125 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1dm1 h ALA 126 N 0.00 1.28 -0.82 4.61 0.00 -1.68 -2.54 119.26 120.11 1dm1 h ALA 126 Ca 0.00 -0.11 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 1dm1 h ALA 126 Cb 0.00 -0.32 -0.04 0.00 0.00 0.00 0.00 17.79 17.43 1dm1 h ALA 126 CO 0.00 0.59 0.44 0.38 0.00 0.00 0.00 179.25 180.65 1dm1 h ASP 127 N 1.10 1.04 -0.24 0.00 3.04 -1.92 -1.54 116.42 117.91 1dm1 h ASP 127 Ca 0.28 -0.11 -0.06 0.00 -3.24 0.00 0.00 57.03 53.90 1dm1 h ASP 127 Cb 0.02 -0.26 -0.02 0.00 -1.04 0.00 0.00 39.33 38.02 1dm1 h ASP 127 CO -0.05 0.85 -0.04 0.00 -2.04 0.00 0.00 179.24 177.96 1dm1 h ALA 128 N 1.23 1.28 -0.44 4.15 0.00 -1.92 -0.41 119.26 123.15 1dm1 h ALA 128 Ca 0.29 -0.23 -0.02 0.00 0.00 0.00 0.00 54.91 54.94 1dm1 h ALA 128 Cb 0.05 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.67 1dm1 h ALA 128 CO -0.04 0.48 0.18 0.00 0.00 0.00 0.00 179.25 179.87 1dm1 h ALA 129 N 1.43 0.57 -0.77 0.00 0.00 -0.90 -1.66 119.26 117.94 1dm1 h ALA 129 Ca 0.11 -0.14 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 1dm1 h ALA 129 Cb 0.40 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.98 1dm1 h ALA 129 CO 0.02 0.18 0.32 -1.49 0.00 0.00 0.00 179.25 178.27 1dm1 h TRP 130 N 0.57 1.15 -0.82 0.00 4.06 -1.18 -1.23 115.95 118.50 1dm1 h TRP 130 Ca 0.15 -0.08 0.00 0.00 2.06 0.00 0.00 58.89 61.02 1dm1 h TRP 130 Cb 0.18 -0.35 -0.04 0.00 -1.00 0.00 0.00 29.16 27.96 1dm1 h TRP 130 CO 0.00 0.87 0.53 1.15 -3.56 0.00 0.00 178.44 177.42 1dm1 h THR 131 N 1.11 1.22 -0.45 1.49 2.02 -0.91 -1.68 112.91 115.71 1dm1 h THR 131 Ca 0.26 -0.42 -0.14 0.00 0.77 0.00 0.00 66.41 66.87 1dm1 h THR 131 Cb 0.19 0.03 -0.01 0.00 -1.74 0.00 0.00 68.15 66.63 1dm1 h THR 131 CO -0.02 0.22 -0.28 0.50 0.37 0.00 0.00 175.52 176.30 1dm1 h LYS 132 N 1.11 0.98 -0.53 6.66 3.64 -1.07 -0.29 116.57 127.08 1dm1 h LYS 132 Ca 0.30 -0.46 0.01 0.00 -1.27 0.00 0.00 60.65 59.23 1dm1 h LYS 132 Cb -0.10 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 31.68 1dm1 h LYS 132 CO -0.06 1.13 0.35 1.25 -2.27 0.00 0.00 179.45 179.85 1dm1 h LEU 133 N 0.83 0.60 -0.67 5.20 5.85 -0.78 -1.76 115.31 124.59 1dm1 h LEU 133 Ca 0.09 -0.01 -0.12 0.00 0.84 0.00 0.00 57.88 58.68 1dm1 h LEU 133 Cb 0.87 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.73 1dm1 h LEU 133 CO 0.08 0.44 -0.25 -0.26 -0.34 0.00 0.00 178.44 178.11 1dm1 h PHE 134 N 0.72 0.87 -0.51 1.25 0.04 -1.28 -2.50 116.94 115.53 1dm1 h PHE 134 Ca 0.20 -0.21 0.03 0.00 2.80 0.00 0.00 57.97 60.79 1dm1 h PHE 134 Cb -0.08 -0.21 -0.03 0.00 2.20 0.00 0.00 35.95 37.84 1dm1 h PHE 134 CO -0.04 0.93 0.34 0.78 -0.60 0.00 0.00 178.31 179.72 1dm1 h GLY 135 N 0.96 0.66 1.29 -1.45 0.00 -0.59 0.17 103.07 104.10 1dm1 h GLY 135 Ca 0.09 -0.23 -0.07 0.00 0.00 0.00 0.00 47.33 47.12 1dm1 h GLY 135 CO 0.06 0.20 0.06 1.41 0.00 0.00 0.00 176.54 178.27 1dm1 h LEU 136 N 0.58 0.83 -0.21 3.11 3.38 -0.92 -0.83 115.31 121.26 1dm1 h LEU 136 Ca 0.20 -0.19 -0.08 0.00 0.09 0.00 0.00 57.88 57.90 1dm1 h LEU 136 Cb 0.09 -0.22 -0.00 0.00 0.09 0.00 0.00 40.66 40.62 1dm1 h LEU 136 CO -0.05 0.86 -0.19 0.40 0.09 0.00 0.00 178.44 179.55 1dm1 h ILE 137 N 0.82 1.32 -0.45 1.22 2.04 -0.91 -1.82 117.51 119.74 1dm1 h ILE 137 Ca 0.17 -1.34 0.02 0.00 1.00 0.00 0.00 64.86 64.70 1dm1 h ILE 137 Cb 0.41 1.72 -0.03 0.00 -0.74 0.00 0.00 36.82 38.19 1dm1 h ILE 137 CO 0.01 0.41 0.27 0.40 0.00 0.00 0.00 178.15 179.24 1dm1 h ILE 138 N 0.19 1.06 -0.45 -0.67 2.04 -0.54 -1.89 117.51 117.25 1dm1 h ILE 138 Ca 0.04 -0.19 0.05 0.00 1.00 0.00 0.00 64.86 65.76 1dm1 h ILE 138 Cb 0.73 0.46 -0.04 0.00 -0.74 0.00 0.00 36.82 37.23 1dm1 h ILE 138 CO 0.05 0.10 0.19 0.44 0.00 0.00 0.00 178.15 178.93 1dm1 h ASP 139 N 0.55 0.24 -0.43 1.72 3.32 -1.08 -1.55 116.42 119.18 1dm1 h ASP 139 Ca 0.18 0.04 -0.01 0.00 0.02 0.00 0.00 57.03 57.25 1dm1 h ASP 139 Cb 0.00 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.53 1dm1 h ASP 139 CO -0.08 0.17 0.24 0.00 -1.72 0.00 0.00 179.24 177.85 1dm1 h ALA 140 N 1.27 1.55 -0.16 3.45 0.00 -0.85 0.67 119.26 125.19 1dm1 h ALA 140 Ca 0.20 -0.09 -0.04 0.00 0.00 0.00 0.00 54.91 54.98 1dm1 h ALA 140 Cb 0.16 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 17.76 1dm1 h ALA 140 CO -0.18 0.37 -0.07 -0.07 0.00 0.00 0.00 179.25 179.30 1dm1 h LEU 141 N 0.64 0.34 -0.46 0.00 3.38 -0.87 -1.16 115.31 117.18 1dm1 h LEU 141 Ca 0.16 -0.40 0.03 0.00 0.09 0.00 0.00 57.88 57.76 1dm1 h LEU 141 Cb 0.05 -0.09 -0.03 0.00 0.09 0.00 0.00 40.66 40.67 1dm1 h LEU 141 CO -0.02 0.67 0.25 0.11 0.09 0.00 0.00 178.44 179.53 1dm1 h LYS 142 N 0.00 0.49 -0.51 1.13 1.57 -0.97 -1.26 116.57 117.02 1dm1 h LYS 142 Ca 0.04 -0.03 0.04 0.00 -1.87 0.00 0.00 60.65 58.82 1dm1 h LYS 142 Cb 0.54 -0.11 -0.03 0.00 0.08 0.00 0.00 32.23 32.71 1dm1 h LYS 142 CO 0.02 0.32 0.34 0.00 -0.57 0.00 0.00 179.45 179.56 1dm1 h ALA 143 N 1.22 1.79 -0.24 3.86 0.00 -0.78 -1.53 119.26 123.58 1dm1 h ALA 143 Ca 0.19 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.08 1dm1 h ALA 143 Cb 0.06 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.70 1dm1 h ALA 143 CO -0.11 0.14 0.00 0.00 0.00 0.00 0.00 179.25 179.28 1dm1 n ALA 144 N -2.48 2.48 0.00 0.00 0.00 -0.45 -4.93 120.51 115.13 1dm1 n ALA 144 Ca 0.06 -0.49 0.00 0.00 0.00 0.00 0.00 53.44 53.01 1dm1 n ALA 144 Cb 0.17 -1.02 0.00 0.00 0.00 0.00 0.00 19.45 18.59 1dm1 n ALA 144 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1dm1 n GLY 145 N 0.99 4.17 0.00 0.00 0.00 -0.57 -5.00 105.19 104.77 1dm1 n GLY 145 Ca 0.12 -0.90 0.00 0.00 0.00 0.00 0.00 46.02 45.23 1dm1 n GLY 145 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49