#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3iwf s ASN 3 N 0.00 1.09 0.33 2.55 3.84 -1.26 -5.04 114.94 116.44 3iwf s ASN 3 Ca 0.00 -0.10 0.03 0.00 0.21 0.00 0.00 52.86 53.00 3iwf s ASN 3 Cb 0.00 0.56 0.57 0.00 -0.55 0.00 0.00 41.25 41.83 3iwf s ASN 3 CO 0.00 -0.32 1.89 -0.29 -2.79 0.00 0.00 177.10 175.59 3iwf h ILE 4 N 6.28 1.19 -0.42 -5.21 6.09 -1.99 -1.86 117.51 121.59 3iwf h ILE 4 Ca -0.18 -0.68 -0.14 0.00 -1.37 0.00 0.00 64.86 62.49 3iwf h ILE 4 Cb 1.15 0.75 -0.01 0.00 0.47 0.00 0.00 36.82 39.18 3iwf h ILE 4 CO 0.28 0.25 -0.28 -0.07 -3.07 0.00 0.00 178.15 175.26 3iwf h LEU 5 N 0.63 0.98 -0.53 2.19 3.38 -1.96 -0.91 115.31 119.09 3iwf h LEU 5 Ca 0.14 -0.43 0.05 0.00 0.09 0.00 0.00 57.88 57.74 3iwf h LEU 5 Cb 0.24 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 40.66 3iwf h LEU 5 CO -0.00 1.20 0.25 0.22 0.09 0.00 0.00 178.44 180.19 3iwf h TYR 6 N 0.76 0.46 0.17 1.13 3.20 -1.94 -0.09 116.97 120.66 3iwf h TYR 6 Ca 0.08 0.02 -0.01 0.00 3.14 0.00 0.00 58.73 61.97 3iwf h TYR 6 Cb 0.86 -0.13 0.00 0.00 1.54 0.00 0.00 36.73 39.01 3iwf h TYR 6 CO 0.06 0.20 -0.08 -0.22 -1.64 0.00 0.00 178.16 176.48 3iwf h LYS 7 N 0.48 -0.22 -0.59 1.82 3.64 -1.11 -2.51 116.57 118.08 3iwf h LYS 7 Ca 0.24 0.02 -0.02 0.00 -1.27 0.00 0.00 60.65 59.62 3iwf h LYS 7 Cb 0.18 0.05 -0.03 0.00 -0.41 0.00 0.00 32.23 32.03 3iwf h LYS 7 CO -0.19 -0.07 0.29 0.82 -2.27 0.00 0.00 179.45 178.03 3iwf h ILE 8 N -0.33 1.21 -0.64 2.00 2.04 -0.92 -0.22 117.51 120.65 3iwf h ILE 8 Ca -0.02 -0.58 0.06 0.00 1.00 0.00 0.00 64.86 65.32 3iwf h ILE 8 Cb 0.26 0.51 -0.06 0.00 -0.74 0.00 0.00 36.82 36.79 3iwf h ILE 8 CO 0.04 0.24 0.33 0.44 0.00 0.00 0.00 178.15 179.20 3iwf h ASP 9 N 0.80 0.47 1.57 1.72 3.32 -0.99 0.50 116.42 123.81 3iwf h ASP 9 Ca 0.20 0.04 -0.03 0.00 0.02 0.00 0.00 57.03 57.26 3iwf h ASP 9 Cb 0.11 -0.05 -0.00 0.00 0.22 0.00 0.00 39.33 39.61 3iwf h ASP 9 CO -0.03 0.30 -0.44 0.78 -1.72 0.00 0.00 179.24 178.14 3iwf h ASN 10 N 0.61 0.00 1.15 6.45 4.21 -1.10 -3.23 115.58 123.68 3iwf h ASN 10 Ca 0.29 0.00 -0.06 0.00 1.21 0.00 0.00 56.30 57.75 3iwf h ASN 10 Cb 0.22 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.41 3iwf h ASN 10 CO -0.20 0.12 -0.88 1.56 -1.29 0.00 0.00 177.43 176.73 3iwf h GLN 11 N 0.00 0.00 -0.91 0.81 4.20 -0.80 -3.41 115.11 115.00 3iwf h GLN 11 Ca -0.01 0.00 0.26 0.00 0.06 0.00 0.00 58.65 58.96 3iwf h GLN 11 Cb 1.10 0.00 -0.16 0.00 0.30 0.00 0.00 27.48 28.72 3iwf h GLN 11 CO 0.01 0.14 0.20 -0.92 -0.67 0.00 0.00 178.83 177.59 3iwf h TYR 12 N 0.00 0.27 0.00 2.96 3.20 -0.91 -2.43 116.97 120.06 3iwf h TYR 12 Ca -0.04 0.06 0.00 0.00 3.14 0.00 0.00 58.73 61.88 3iwf h TYR 12 Cb 1.21 0.03 0.00 0.00 1.54 0.00 0.00 36.73 39.51 3iwf h TYR 12 CO 0.00 -0.30 0.00 -1.35 -1.64 0.00 0.00 178.16 174.87 3iwf h PRO 13 N 0.13 0.00 -0.02 1.82 0.11 -1.80 -1.60 132.00 130.64 3iwf h PRO 13 Ca 0.58 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.69 3iwf h PRO 13 Cb 1.22 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.33 3iwf h PRO 13 CO -0.74 0.00 -0.25 0.66 -0.21 0.00 0.00 178.00 177.46 3iwf n TYR 14 N -2.90 0.00 -1.47 0.65 4.01 -0.91 -4.96 117.16 111.58 3iwf n TYR 14 Ca -0.02 0.00 -0.32 0.00 -0.16 0.00 0.00 57.90 57.40 3iwf n TYR 14 Cb 0.10 -0.01 0.07 0.00 -0.31 0.00 0.00 39.34 39.19 3iwf n TYR 14 CO 0.00 0.00 0.00 -0.06 -0.46 0.00 0.00 176.86 176.34 3iwf s PHE 15 N -2.27 2.58 1.01 -0.72 0.08 -0.60 -5.04 117.98 113.02 3iwf s PHE 15 Ca 0.23 1.56 -0.12 0.00 0.12 0.00 0.00 56.93 58.72 3iwf s PHE 15 Cb 0.19 -3.11 0.19 0.00 -0.57 0.00 0.00 43.02 39.73 3iwf s PHE 15 CO 0.45 -1.77 1.08 0.95 -0.10 0.00 0.00 175.22 175.83 3iwf s THR 16 N -2.65 2.19 0.20 0.64 -4.23 -1.26 -4.72 115.64 105.81 3iwf s THR 16 Ca 0.64 0.06 -0.10 0.00 -1.18 0.00 0.00 61.69 61.11 3iwf s THR 16 Cb -0.19 -2.47 0.14 0.00 1.34 0.00 0.00 72.50 71.32 3iwf s THR 16 CO 0.50 -0.08 1.74 0.50 -0.54 0.00 0.00 174.62 176.74 3iwf h LYS 17 N -1.95 0.37 -0.35 3.99 3.64 -1.99 0.59 116.57 120.87 3iwf h LYS 17 Ca -0.54 -0.02 -0.14 0.00 -1.27 0.00 0.00 60.65 58.68 3iwf h LYS 17 Cb 1.32 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 33.05 3iwf h LYS 17 CO 0.55 0.25 -0.32 -0.97 -2.27 0.00 0.00 179.45 176.69 3iwf h ASN 18 N 0.38 0.88 -1.00 4.20 -1.24 -2.00 -2.00 115.58 114.81 3iwf h ASN 18 Ca 0.29 -0.46 0.02 0.00 0.71 0.00 0.00 56.30 56.86 3iwf h ASN 18 Cb 0.36 -0.25 -0.05 0.00 0.73 0.00 0.00 38.32 39.11 3iwf h ASN 18 CO -0.30 1.16 0.66 -0.33 -1.29 0.00 0.00 177.43 177.33 3iwf h GLU 19 N 0.62 1.29 -0.80 6.67 5.08 -1.83 -2.56 114.58 123.05 3iwf h GLU 19 Ca 0.06 -0.08 -0.02 0.00 -1.00 0.00 0.00 59.36 58.32 3iwf h GLU 19 Cb 0.90 -0.29 -0.04 0.00 0.50 0.00 0.00 28.75 29.82 3iwf h GLU 19 CO 0.08 0.85 0.41 0.87 -1.00 0.00 0.00 179.01 180.22 3iwf h LYS 20 N 1.32 1.13 -0.69 2.33 1.57 -0.65 0.86 116.57 122.45 3iwf h LYS 20 Ca 0.37 -0.15 0.01 0.00 -1.87 0.00 0.00 60.65 59.01 3iwf h LYS 20 Cb -0.11 -0.21 -0.03 0.00 0.08 0.00 0.00 32.23 31.96 3iwf h LYS 20 CO -0.09 0.86 0.45 -0.22 -0.57 0.00 0.00 179.45 179.88 3iwf h LYS 21 N 1.12 0.91 -0.14 3.15 3.64 -0.98 0.15 116.57 124.43 3iwf h LYS 21 Ca 0.28 -0.06 -0.04 0.00 -1.27 0.00 0.00 60.65 59.55 3iwf h LYS 21 Cb 0.08 -0.20 -0.00 0.00 -0.41 0.00 0.00 32.23 31.70 3iwf h LYS 21 CO -0.04 0.61 -0.09 0.82 -2.27 0.00 0.00 179.45 178.48 3iwf h ILE 22 N 0.94 1.33 -0.78 2.00 2.04 -1.12 -2.60 117.51 119.31 3iwf h ILE 22 Ca 0.25 -1.18 -0.04 0.00 1.00 0.00 0.00 64.86 64.90 3iwf h ILE 22 Cb -0.10 1.81 -0.04 0.00 -0.74 0.00 0.00 36.82 37.76 3iwf h ILE 22 CO -0.05 0.34 0.35 0.00 0.00 0.00 0.00 178.15 178.79 3iwf h ALA 23 N 0.64 1.00 -0.76 1.87 0.00 -0.63 -1.93 119.26 119.46 3iwf h ALA 23 Ca 0.03 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.74 3iwf h ALA 23 Cb 0.58 -0.31 -0.03 0.00 0.00 0.00 0.00 17.79 18.03 3iwf h ALA 23 CO 0.02 0.59 0.35 0.37 0.00 0.00 0.00 179.25 180.59 3iwf h GLN 24 N 1.11 1.10 -0.51 0.00 4.15 -0.71 -0.40 115.11 119.86 3iwf h GLN 24 Ca 0.26 -0.17 0.02 0.00 0.77 0.00 0.00 58.65 59.53 3iwf h GLN 24 Cb 0.16 -0.19 -0.03 0.00 0.21 0.00 0.00 27.48 27.62 3iwf h GLN 24 CO -0.03 0.87 0.31 0.35 -1.93 0.00 0.00 178.83 178.40 3iwf h PHE 25 N 1.07 0.58 -0.45 3.99 3.57 -1.04 0.60 116.94 125.25 3iwf h PHE 25 Ca 0.26 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.78 3iwf h PHE 25 Cb 0.14 -0.19 -0.02 0.00 2.79 0.00 0.00 35.95 38.67 3iwf h PHE 25 CO 0.01 0.33 0.29 0.82 -2.23 0.00 0.00 178.31 177.54 3iwf h ILE 26 N 0.61 1.13 -0.24 1.41 2.04 -0.90 0.90 117.51 122.45 3iwf h ILE 26 Ca 0.20 -0.25 -0.10 0.00 1.00 0.00 0.00 64.86 65.71 3iwf h ILE 26 Cb 0.01 0.48 -0.01 0.00 -0.74 0.00 0.00 36.82 36.56 3iwf h ILE 26 CO -0.08 0.12 -0.29 -0.07 0.00 0.00 0.00 178.15 177.83 3iwf h LEU 27 N 0.61 0.48 0.00 1.44 3.38 -0.74 -2.45 115.31 118.04 3iwf h LEU 27 Ca 0.16 -0.17 -0.16 0.00 0.09 0.00 0.00 57.88 57.80 3iwf h LEU 27 Cb -0.05 -0.13 -0.03 0.00 0.09 0.00 0.00 40.66 40.54 3iwf h LEU 27 CO -0.03 0.76 -1.23 0.78 0.09 0.00 0.00 178.44 178.80 3iwf h ASN 28 N 0.41 0.00 -1.47 -0.43 2.35 -0.69 -3.39 115.58 112.36 3iwf h ASN 28 Ca 0.06 0.00 -0.46 0.00 -0.55 0.00 0.00 56.30 55.34 3iwf h ASN 28 Cb 0.72 0.00 -0.41 0.00 0.05 0.00 0.00 38.32 38.68 3iwf h ASN 28 CO 0.05 0.57 -1.03 -1.22 -1.65 0.00 0.00 177.43 174.15 3iwf n TYR 29 N -2.96 1.77 0.18 1.19 4.01 0.29 -4.92 117.16 116.72 3iwf n TYR 29 Ca -0.07 -3.21 0.03 0.00 -0.16 0.00 0.00 57.90 54.48 3iwf n TYR 29 Cb 0.82 -0.33 0.41 0.00 -0.31 0.00 0.00 39.34 39.92 3iwf n TYR 29 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 3iwf h PRO 30 N 2.90 0.08 -0.20 -0.72 0.13 -1.63 -1.21 132.00 131.35 3iwf h PRO 30 Ca 0.06 -0.02 -0.08 0.00 -0.87 0.00 0.00 66.00 65.09 3iwf h PRO 30 Cb 1.00 -0.01 -0.00 0.00 0.13 0.00 0.00 31.00 32.12 3iwf h PRO 30 CO 0.61 0.32 -0.19 1.25 -0.23 0.00 0.00 178.00 179.77 3iwf h HIS 31 N 0.07 0.57 -0.86 1.56 -0.00 -1.91 -3.14 115.15 111.43 3iwf h HIS 31 Ca 0.01 -0.17 -0.02 0.00 -0.00 0.00 0.00 60.37 60.20 3iwf h HIS 31 Cb 0.48 -0.12 -0.04 0.00 -0.00 0.00 0.00 27.41 27.73 3iwf h HIS 31 CO 0.00 0.83 0.48 -0.22 -0.00 0.00 0.00 177.93 179.02 3iwf h LYS 32 N 0.14 1.20 -0.80 5.26 3.64 -1.83 -3.03 116.57 121.15 3iwf h LYS 32 Ca 0.03 -0.14 0.05 0.00 -1.27 0.00 0.00 60.65 59.32 3iwf h LYS 32 Cb 0.73 -0.24 -0.05 0.00 -0.41 0.00 0.00 32.23 32.26 3iwf h LYS 32 CO 0.05 0.88 0.52 0.28 -2.27 0.00 0.00 179.45 178.91 3iwf h VAL 33 N 1.21 1.08 0.00 2.00 2.07 -1.19 -2.79 116.25 118.63 3iwf h VAL 33 Ca 0.30 -0.32 0.00 0.00 0.82 0.00 0.00 66.70 67.51 3iwf h VAL 33 Cb 0.02 0.08 0.00 0.00 -1.52 0.00 0.00 31.29 29.87 3iwf h VAL 33 CO -0.05 0.17 0.00 1.33 0.02 0.00 0.00 177.57 179.04 3iwf n VAL 34 N -4.47 0.92 -3.74 2.57 0.24 -1.15 -4.77 118.33 107.94 3iwf n VAL 34 Ca 0.11 0.31 -0.28 0.00 -2.04 0.00 0.00 64.34 62.44 3iwf n VAL 34 Cb 0.16 -1.22 -0.11 0.00 -1.47 0.00 0.00 33.84 31.20 3iwf n VAL 34 CO 0.00 0.00 0.00 0.59 -2.14 0.00 0.00 176.83 175.28 3iwf n ASN 35 N -2.11 3.26 -4.50 -1.34 3.02 -1.05 -4.54 115.26 108.00 3iwf n ASN 35 Ca 0.02 -3.29 -0.25 0.00 -0.03 0.00 0.00 54.58 51.03 3iwf n ASN 35 Cb 0.19 -0.73 -0.10 0.00 -0.61 0.00 0.00 39.78 38.53 3iwf n ASN 35 CO 0.00 0.00 0.00 0.42 -2.62 0.00 0.00 177.26 175.06 3iwf s THR 37 N -1.81 2.30 0.30 3.41 -4.23 -1.26 -5.12 115.64 109.23 3iwf s THR 37 Ca 0.30 -2.30 0.00 0.00 -1.18 0.00 0.00 61.69 58.51 3iwf s THR 37 Cb 0.02 -2.45 0.28 0.00 1.34 0.00 0.00 72.50 71.69 3iwf s THR 37 CO -0.12 -0.31 1.92 -1.28 -0.54 0.00 0.00 174.62 174.29 3iwf h SER 38 N 2.17 0.92 -0.50 3.99 0.87 -1.96 -2.12 113.55 116.91 3iwf h SER 38 Ca -0.41 0.00 -0.11 0.00 -1.23 0.00 0.00 61.79 60.04 3iwf h SER 38 Cb 1.25 -0.20 -0.02 0.00 -0.44 0.00 0.00 62.40 63.00 3iwf h SER 38 CO 0.65 0.60 -0.12 1.56 -0.53 0.00 0.00 176.83 178.99 3iwf h GLN 39 N 1.05 0.99 -0.64 2.24 7.50 -1.95 -1.09 115.11 123.21 3iwf h GLN 39 Ca 0.38 -0.36 -0.03 0.00 0.50 0.00 0.00 58.65 59.13 3iwf h GLN 39 Cb 0.14 -0.06 -0.03 0.00 0.05 0.00 0.00 27.48 27.58 3iwf h GLN 39 CO -0.13 1.04 0.28 0.93 -1.50 0.00 0.00 178.83 179.45 3iwf h GLU 40 N 0.88 0.94 -0.52 1.46 5.08 -1.92 -1.57 114.58 118.93 3iwf h GLU 40 Ca 0.14 -0.16 -0.06 0.00 -1.00 0.00 0.00 59.36 58.28 3iwf h GLU 40 Cb 0.67 -0.16 -0.02 0.00 0.50 0.00 0.00 28.75 29.74 3iwf h GLU 40 CO 0.05 0.77 0.07 0.82 -1.00 0.00 0.00 179.01 179.72 3iwf h ILE 41 N 0.89 1.25 -0.68 3.13 2.04 -1.10 -2.43 117.51 120.61 3iwf h ILE 41 Ca 0.22 -0.97 0.05 0.00 1.00 0.00 0.00 64.86 65.16 3iwf h ILE 41 Cb 0.16 0.87 -0.05 0.00 -0.74 0.00 0.00 36.82 37.07 3iwf h ILE 41 CO -0.02 0.35 0.39 0.00 0.00 0.00 0.00 178.15 178.87 3iwf h ALA 42 N 0.97 0.91 -0.60 1.87 0.00 -0.95 -1.41 119.26 120.05 3iwf h ALA 42 Ca 0.16 0.01 -0.09 0.00 0.00 0.00 0.00 54.91 54.98 3iwf h ALA 42 Cb 0.42 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 3iwf h ALA 42 CO 0.01 0.09 0.04 -0.91 0.00 0.00 0.00 179.25 178.48 3iwf h ASN 43 N 0.74 1.01 -0.64 0.00 2.35 -1.21 0.15 115.58 117.98 3iwf h ASN 43 Ca 0.30 -0.29 -0.04 0.00 -0.55 0.00 0.00 56.30 55.72 3iwf h ASN 43 Cb 0.15 -0.27 -0.03 0.00 0.05 0.00 0.00 38.32 38.21 3iwf h ASN 43 CO -0.16 1.05 0.27 -0.61 -1.65 0.00 0.00 177.43 176.33 3iwf h GLN 44 N 0.94 0.98 -0.38 0.81 5.75 -0.92 -2.88 115.11 119.41 3iwf h GLN 44 Ca 0.18 -0.16 0.00 0.00 -0.15 0.00 0.00 58.65 58.52 3iwf h GLN 44 Cb 0.51 -0.17 0.00 0.00 1.07 0.00 0.00 27.48 28.89 3iwf h GLN 44 CO 0.02 0.79 0.00 1.28 -2.65 0.00 0.00 178.83 178.28 3iwf n LEU 45 N -4.31 3.45 -3.70 -2.39 4.77 -0.58 -4.96 117.00 109.28 3iwf n LEU 45 Ca 0.06 -1.50 -0.22 0.00 -0.03 0.00 0.00 56.01 54.32 3iwf n LEU 45 Cb 0.17 -0.24 0.03 0.00 -2.33 0.00 0.00 43.42 41.05 3iwf n LEU 45 CO 0.39 0.74 -0.05 -0.62 -1.33 0.00 0.00 177.39 176.53 3iwf n GLU 46 N 1.48 -5.03 -2.63 3.23 -0.58 -0.09 -5.00 120.64 112.01 3iwf n GLU 46 Ca 0.19 0.63 -0.06 0.00 -0.42 0.00 0.00 57.16 57.50 3iwf n GLU 46 Cb 0.60 -5.22 -0.02 0.00 -0.57 0.00 0.00 31.44 26.23 3iwf n GLU 46 CO 0.00 0.00 0.00 -2.37 -0.48 0.00 0.00 177.13 174.28 3iwf n THR 47 N -4.30 0.00 -3.62 2.62 5.66 0.33 -5.03 114.28 109.93 3iwf n THR 47 Ca -0.28 -0.66 -0.25 0.00 -3.05 0.00 0.00 64.05 59.81 3iwf n THR 47 Cb 0.67 0.30 -0.02 0.00 -1.55 0.00 0.00 70.33 69.73 3iwf n THR 47 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 175.07 171.08 3iwf s SER 48 N -1.65 6.35 0.21 1.09 1.04 -1.26 -4.25 113.70 115.22 3iwf s SER 48 Ca 0.09 0.38 -0.09 0.00 0.48 0.00 0.00 55.95 56.81 3iwf s SER 48 Cb 0.00 -2.00 0.15 0.00 0.10 0.00 0.00 66.02 64.27 3iwf s SER 48 CO 0.07 -0.13 1.81 0.77 0.98 0.00 0.00 173.24 176.73 3iwf h SER 49 N 1.48 0.98 0.16 7.02 4.64 -1.90 -2.27 113.55 123.65 3iwf h SER 49 Ca -0.49 -0.12 -0.02 0.00 -0.47 0.00 0.00 61.79 60.69 3iwf h SER 49 Cb 1.21 -0.25 -0.00 0.00 -0.31 0.00 0.00 62.40 63.04 3iwf h SER 49 CO 0.65 0.82 -0.08 0.71 -0.87 0.00 0.00 176.83 178.06 3iwf h THR 50 N 1.06 0.73 -0.54 2.95 1.35 -1.94 -1.14 112.91 115.39 3iwf h THR 50 Ca 0.26 -0.32 -0.03 0.00 -0.55 0.00 0.00 66.41 65.78 3iwf h THR 50 Cb 0.09 1.19 -0.02 0.00 -1.73 0.00 0.00 68.15 67.67 3iwf h THR 50 CO -0.04 0.08 0.21 -1.28 -0.25 0.00 0.00 175.52 174.25 3iwf h SER 51 N 0.00 0.74 -0.41 5.36 0.87 -1.81 -0.32 113.55 117.99 3iwf h SER 51 Ca -0.00 -0.17 -0.07 0.00 -1.23 0.00 0.00 61.79 60.32 3iwf h SER 51 Cb 0.18 -0.19 -0.01 0.00 -0.44 0.00 0.00 62.40 61.93 3iwf h SER 51 CO 0.01 0.71 -0.01 0.40 -0.53 0.00 0.00 176.83 177.42 3iwf h ILE 52 N 0.73 1.26 -0.24 2.23 1.08 -1.05 -2.13 117.51 119.39 3iwf h ILE 52 Ca 0.18 -1.03 -0.01 0.00 -0.39 0.00 0.00 64.86 63.61 3iwf h ILE 52 Cb 0.20 1.11 -0.01 0.00 -3.07 0.00 0.00 36.82 35.05 3iwf h ILE 52 CO -0.01 0.35 0.11 0.40 -0.69 0.00 0.00 178.15 178.31 3iwf h ILE 53 N 0.56 1.15 -0.74 -0.67 1.08 -1.18 -1.36 117.51 116.34 3iwf h ILE 53 Ca 0.12 -0.43 -0.02 0.00 -0.39 0.00 0.00 64.86 64.14 3iwf h ILE 53 Cb 0.49 0.99 -0.03 0.00 -3.07 0.00 0.00 36.82 35.19 3iwf h ILE 53 CO 0.02 0.15 0.40 0.03 -0.69 0.00 0.00 178.15 178.06 3iwf h ARG 54 N 0.25 1.03 -0.22 2.37 3.08 -0.95 -0.58 114.38 119.36 3iwf h ARG 54 Ca 0.08 -0.12 -0.01 0.00 0.07 0.00 0.00 59.98 60.00 3iwf h ARG 54 Cb 0.13 -0.20 -0.01 0.00 0.08 0.00 0.00 29.97 29.97 3iwf h ARG 54 CO -0.01 0.77 0.11 1.25 -1.07 0.00 0.00 179.97 181.02 3iwf h LEU 55 N 1.02 0.29 -0.54 3.04 7.12 -1.30 -1.15 115.31 123.80 3iwf h LEU 55 Ca 0.26 -0.11 0.08 0.00 0.13 0.00 0.00 57.88 58.23 3iwf h LEU 55 Cb 0.04 -0.07 -0.06 0.00 -0.53 0.00 0.00 40.66 40.03 3iwf h LEU 55 CO -0.04 0.32 0.20 0.28 -0.13 0.00 0.00 178.44 179.06 3iwf h SER 56 N 0.24 0.20 0.44 1.25 0.02 -0.95 -1.80 113.55 112.94 3iwf h SER 56 Ca 0.08 0.07 -0.07 0.00 -0.84 0.00 0.00 61.79 61.02 3iwf h SER 56 Cb 0.10 0.05 -0.01 0.00 0.14 0.00 0.00 62.40 62.68 3iwf h SER 56 CO -0.01 0.14 -0.33 0.11 -1.14 0.00 0.00 176.83 175.60 3iwf h LYS 57 N 0.38 0.00 -0.45 3.45 1.57 -0.86 -1.08 116.57 119.58 3iwf h LYS 57 Ca 0.26 0.00 -0.11 0.00 -1.87 0.00 0.00 60.65 58.93 3iwf h LYS 57 Cb 0.29 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.58 3iwf h LYS 57 CO -0.26 0.33 -0.17 -0.22 -0.57 0.00 0.00 179.45 178.56 3iwf h LYS 58 N 0.00 0.86 0.00 3.15 3.64 -0.42 -3.30 116.57 120.51 3iwf h LYS 58 Ca -0.00 -0.33 -0.06 0.00 -1.27 0.00 0.00 60.65 58.99 3iwf h LYS 58 Cb 0.64 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 32.40 3iwf h LYS 58 CO 0.04 0.97 -1.29 1.33 -2.27 0.00 0.00 179.45 178.23 3iwf n VAL 59 N -4.13 0.74 -3.77 2.00 0.24 -0.76 -4.91 118.33 107.74 3iwf n VAL 59 Ca 0.01 -0.60 -0.13 0.00 -2.04 0.00 0.00 64.34 61.59 3iwf n VAL 59 Cb 0.41 -0.42 -0.11 0.00 -1.47 0.00 0.00 33.84 32.25 3iwf n VAL 59 CO 0.00 0.00 0.00 0.28 -2.14 0.00 0.00 176.83 174.97 3iwf s THR 60 N -3.23 -0.01 0.33 3.34 -1.32 -0.44 -5.03 115.64 109.28 3iwf s THR 60 Ca -0.02 0.02 0.04 0.00 -1.21 0.00 0.00 61.69 60.52 3iwf s THR 60 Cb 0.10 -0.40 0.29 0.00 -1.51 0.00 0.00 72.50 70.98 3iwf s THR 60 CO 0.81 0.01 1.91 -0.65 -2.21 0.00 0.00 174.62 174.49 3iwf h PRO 61 N 5.93 0.85 -0.05 7.08 0.11 -1.84 -1.46 132.00 142.62 3iwf h PRO 61 Ca -0.28 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.78 3iwf h PRO 61 Cb 1.19 -0.19 0.00 0.00 0.11 0.00 0.00 31.00 32.10 3iwf h PRO 61 CO 0.34 0.56 0.00 0.41 -0.21 0.00 0.00 178.00 179.10 3iwf n GLY 62 N -1.42 -0.74 7.00 -0.55 0.00 -1.26 -4.91 105.19 103.31 3iwf n GLY 62 Ca 0.14 -0.09 0.00 0.00 0.00 0.00 0.00 46.02 46.06 3iwf n GLY 62 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3iwf n GLY 63 N 0.66 0.66 0.14 -0.02 0.00 -0.55 -3.34 105.19 102.75 3iwf n GLY 63 Ca 0.05 -0.75 -0.10 0.00 0.00 0.00 0.00 46.02 45.22 3iwf n GLY 63 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 3iwf h PHE 64 N 0.00 0.38 -0.67 1.61 3.57 -1.82 0.16 116.94 120.16 3iwf h PHE 64 Ca 0.00 -0.01 0.09 0.00 3.53 0.00 0.00 57.97 61.58 3iwf h PHE 64 Cb 0.00 -0.12 -0.07 0.00 2.79 0.00 0.00 35.95 38.55 3iwf h PHE 64 CO 0.00 0.32 0.32 -0.97 -2.23 0.00 0.00 178.31 175.76 3iwf h ASN 65 N 0.32 0.42 0.24 0.41 -0.73 -2.00 -1.51 115.58 112.73 3iwf h ASN 65 Ca 0.10 0.06 -0.18 0.00 1.87 0.00 0.00 56.30 58.15 3iwf h ASN 65 Cb 0.07 -0.01 -0.01 0.00 0.27 0.00 0.00 38.32 38.65 3iwf h ASN 65 CO -0.01 0.25 -0.69 -0.08 -0.37 0.00 0.00 177.43 176.52 3iwf h GLU 66 N 0.57 0.40 -0.36 6.67 4.81 -1.40 -1.95 114.58 123.32 3iwf h GLU 66 Ca 0.33 -0.31 0.05 0.00 -0.13 0.00 0.00 59.36 59.29 3iwf h GLU 66 Cb 0.33 0.06 -0.05 0.00 0.63 0.00 0.00 28.75 29.73 3iwf h GLU 66 CO -0.26 0.95 0.08 1.25 -0.73 0.00 0.00 179.01 180.30 3iwf h LEU 67 N 0.28 0.04 -0.74 1.64 5.85 -0.30 0.16 115.31 122.25 3iwf h LEU 67 Ca -0.02 0.06 -0.09 0.00 0.84 0.00 0.00 57.88 58.66 3iwf h LEU 67 Cb 1.26 0.07 -0.02 0.00 0.37 0.00 0.00 40.66 42.33 3iwf h LEU 67 CO 0.12 0.06 0.00 0.11 -0.34 0.00 0.00 178.44 178.39 3iwf h LYS 68 N 0.21 0.97 -0.32 1.25 1.57 -1.10 0.62 116.57 119.77 3iwf h LYS 68 Ca 0.17 -0.29 -0.12 0.00 -1.87 0.00 0.00 60.65 58.54 3iwf h LYS 68 Cb 0.19 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 32.39 3iwf h LYS 68 CO -0.22 0.95 -0.30 1.79 -0.57 0.00 0.00 179.45 181.11 3iwf h THR 69 N 0.89 1.28 -0.41 -0.16 1.35 -0.99 -1.11 112.91 113.77 3iwf h THR 69 Ca 0.16 -1.43 -0.06 0.00 -0.55 0.00 0.00 66.41 64.53 3iwf h THR 69 Cb 0.52 1.36 -0.02 0.00 -1.73 0.00 0.00 68.15 68.28 3iwf h THR 69 CO 0.03 0.47 0.01 0.03 -0.25 0.00 0.00 175.52 175.80 3iwf h ARG 70 N 0.59 0.72 -0.89 4.72 3.08 -0.75 -2.96 114.38 118.89 3iwf h ARG 70 Ca 0.07 -0.23 0.03 0.00 0.07 0.00 0.00 59.98 59.93 3iwf h ARG 70 Cb 0.81 -0.07 -0.05 0.00 0.08 0.00 0.00 29.97 30.74 3iwf h ARG 70 CO 0.07 0.80 0.57 -0.07 -1.07 0.00 0.00 179.97 180.27 3iwf h LEU 71 N 0.56 0.95 -2.09 3.04 3.38 -0.71 -2.69 115.31 117.75 3iwf h LEU 71 Ca 0.12 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.07 3iwf h LEU 71 Cb 0.46 -0.21 -0.00 0.00 0.09 0.00 0.00 40.66 41.00 3iwf h LEU 71 CO 0.02 0.65 -0.04 0.77 0.09 0.00 0.00 178.44 179.94 3iwf h SER 72 N 1.11 0.00 0.27 -0.43 4.64 -1.03 -0.22 113.55 117.90 3iwf h SER 72 Ca 0.35 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.66 3iwf h SER 72 Cb 0.01 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.09 3iwf h SER 72 CO -0.12 0.04 -0.05 0.11 -0.87 0.00 0.00 176.83 175.93 3iwf h LYS 73 N 0.00 0.00 -0.52 4.77 6.56 -1.43 -2.70 116.57 123.25 3iwf h LYS 73 Ca -0.00 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.59 3iwf h LYS 73 Cb 0.07 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 31.73 3iwf h LYS 73 CO 0.00 0.05 0.00 1.19 -2.06 0.00 0.00 179.45 178.64 3iwf n PHE 74 N -3.50 0.69 -3.50 -1.35 3.72 -0.10 -4.96 117.46 108.46 3iwf n PHE 74 Ca -0.02 -0.45 -0.19 0.00 -0.05 0.00 0.00 57.45 56.74 3iwf n PHE 74 Cb 0.17 -0.01 -0.01 0.00 -0.94 0.00 0.00 39.48 38.69 3iwf n PHE 74 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 176.76 176.20 3iwf s LEU 75 N -1.05 3.93 0.41 4.37 1.43 -1.02 -5.06 118.68 121.68 3iwf s LEU 75 Ca 0.37 -0.22 -0.27 0.00 -1.03 0.00 0.00 54.13 52.97 3iwf s LEU 75 Cb 0.20 -2.69 -0.10 0.00 0.03 0.00 0.00 46.19 43.63 3iwf s LEU 75 CO 0.26 -0.43 1.43 -2.84 0.23 0.00 0.00 176.35 175.00 3iwf s PRO 76 N -4.15 3.94 0.58 1.29 0.02 -1.26 -4.73 135.00 130.69 3iwf s PRO 76 Ca 0.45 2.44 -0.18 0.00 0.02 0.00 0.00 61.00 63.73 3iwf s PRO 76 Cb -0.09 -2.83 -0.04 0.00 0.02 0.00 0.00 34.50 31.56 3iwf s PRO 76 CO 0.31 -0.62 1.11 0.15 -0.33 0.00 0.00 177.00 177.61 3iwf s LYS 77 N -2.23 3.22 0.02 5.54 1.02 -1.26 -3.94 119.74 122.10 3iwf s LYS 77 Ca 0.56 1.48 0.02 0.00 0.02 0.00 0.00 55.97 58.05 3iwf s LYS 77 Cb -0.44 -2.00 -0.04 0.00 -0.52 0.00 0.00 37.83 34.83 3iwf s LYS 77 CO 0.58 -0.93 0.02 -1.21 -0.92 0.00 0.00 175.35 172.90 3iwf s GLU 78 N -3.62 2.81 0.11 1.68 2.02 0.07 -4.87 118.70 116.90 3iwf s GLU 78 Ca 0.69 -0.63 -0.31 0.00 0.02 0.00 0.00 54.97 54.75 3iwf s GLU 78 Cb -0.21 -2.69 -0.07 0.00 0.10 0.00 0.00 34.13 31.25 3iwf s GLU 78 CO 0.32 0.61 1.29 0.08 0.02 0.00 0.00 175.26 177.58 3iwf s VAL 79 N -1.17 3.60 -0.18 2.63 1.01 -1.26 -0.66 120.40 124.37 3iwf s VAL 79 Ca 0.22 1.18 -0.23 0.00 0.00 0.00 0.00 61.98 63.15 3iwf s VAL 79 Cb -0.12 -3.76 -0.22 0.00 0.00 0.00 0.00 36.38 32.29 3iwf s VAL 79 CO 0.13 0.11 0.41 0.71 0.00 0.00 0.00 175.10 176.46 3iwf h THR 80 N 4.25 1.16 -3.35 3.92 1.35 -1.96 -3.47 112.91 114.82 3iwf h THR 80 Ca -0.42 -2.26 -0.54 0.00 -0.55 0.00 0.00 66.41 62.64 3iwf h THR 80 Cb 1.21 2.60 -0.34 0.00 -1.73 0.00 0.00 68.15 69.89 3iwf h THR 80 CO 0.82 0.45 -0.82 0.00 -0.25 0.00 0.00 175.52 175.72 3iwf s GLN 81 N -2.34 1.86 -0.83 4.72 0.00 -1.26 -5.08 119.66 116.73 3iwf s GLN 81 Ca -0.25 -0.45 -0.19 0.00 -0.00 0.00 0.00 55.36 54.47 3iwf s GLN 81 Cb 0.03 -1.58 0.12 0.00 0.00 0.00 0.00 33.01 31.58 3iwf s GLN 81 CO 0.64 -0.02 1.03 0.71 0.00 0.00 0.00 175.29 177.65 3iwf s TYR 82 N 0.85 3.03 -0.14 9.60 2.02 -1.26 -5.05 117.35 126.41 3iwf s TYR 82 Ca -0.11 -1.18 -0.08 0.00 -0.37 0.00 0.00 57.07 55.34 3iwf s TYR 82 Cb -0.15 -4.24 -0.06 0.00 -0.40 0.00 0.00 41.96 37.11 3iwf s TYR 82 CO 0.01 -1.49 -0.19 0.09 -1.57 0.00 0.00 175.55 172.40 3iwf n ASN 83 N 6.69 1.13 -3.77 2.29 3.02 -1.26 -5.29 115.26 118.07 3iwf n ASN 83 Ca 0.14 0.19 -0.11 0.00 -0.03 0.00 0.00 54.58 54.76 3iwf n ASN 83 Cb 0.47 -0.46 -0.08 0.00 -0.61 0.00 0.00 39.78 39.11 3iwf n ASN 83 CO 0.00 0.00 0.00 0.20 -2.62 0.00 0.00 177.26 174.84 3iwf s ASN 97 N -6.31 -0.10 0.22 6.41 0.02 -1.26 -5.27 114.94 108.65 3iwf s ASN 97 Ca -0.20 -0.20 0.05 0.00 -1.02 0.00 0.00 52.86 51.49 3iwf s ASN 97 Cb 0.07 0.34 -0.05 0.00 0.02 0.00 0.00 41.25 41.64 3iwf s ASN 97 CO 0.26 -0.59 -0.07 -1.59 0.02 0.00 0.00 177.10 175.13 3iwf s LYS 98 N -2.46 1.32 0.30 -0.60 -2.85 0.16 -4.89 119.74 110.73 3iwf s LYS 98 Ca -0.06 -1.63 -0.29 0.00 -1.00 0.00 0.00 55.97 52.99 3iwf s LYS 98 Cb -0.01 -0.86 -0.13 0.00 -2.06 0.00 0.00 37.83 34.76 3iwf s LYS 98 CO -0.03 0.04 1.26 -0.11 0.10 0.00 0.00 175.35 176.61 3iwf n LEU 99 N -0.40 3.05 -4.67 2.77 -0.00 -1.26 -0.75 117.00 115.74 3iwf n LEU 99 Ca -0.07 1.19 -0.43 0.00 -0.00 0.00 0.00 56.01 56.69 3iwf n LEU 99 Cb 0.62 -1.43 -0.01 0.00 -0.00 0.00 0.00 43.42 42.60 3iwf n LEU 99 CO 0.36 -0.69 0.84 1.57 -0.00 0.00 0.00 177.39 179.47 3iwf n HIS 100 N 0.69 2.02 -0.92 1.96 -0.00 -1.25 -4.63 115.22 113.09 3iwf n HIS 100 Ca 0.07 0.57 -0.33 0.00 -0.00 0.00 0.00 57.72 58.03 3iwf n HIS 100 Cb 0.34 -2.38 0.12 0.00 -0.00 0.00 0.00 29.99 28.07 3iwf n HIS 100 CO 0.00 0.00 0.00 -1.13 -0.00 0.00 0.00 176.34 175.21 3iwf n SER 101 N 1.10 -0.67 0.00 0.26 3.41 -1.26 -4.93 113.62 111.53 3iwf n SER 101 Ca 0.07 0.45 0.00 0.00 -0.26 0.00 0.00 58.87 59.13 3iwf n SER 101 Cb 0.34 -1.34 0.00 0.00 -0.26 0.00 0.00 64.21 62.95 3iwf n SER 101 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42