#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ixf h PHE 2 N 0.00 0.43 -0.61 1.61 3.57 -1.98 -0.20 116.94 119.76 3ixf h PHE 2 Ca 0.00 0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.52 3ixf h PHE 2 Cb 0.00 -0.11 -0.03 0.00 2.79 0.00 0.00 35.95 38.60 3ixf h PHE 2 CO 0.00 0.16 0.35 0.87 -2.23 0.00 0.00 178.31 177.46 3ixf h LYS 3 N 0.45 0.85 -0.42 1.11 1.79 -2.00 -1.66 116.57 116.69 3ixf h LYS 3 Ca 0.27 -0.09 -0.07 0.00 -2.18 0.00 0.00 60.65 58.58 3ixf h LYS 3 Cb 0.27 -0.17 -0.02 0.00 -1.58 0.00 0.00 32.23 30.73 3ixf h LYS 3 CO -0.24 0.63 -0.04 0.37 -1.08 0.00 0.00 179.45 179.09 3ixf h GLN 4 N 0.83 0.70 -0.18 3.15 5.75 -1.89 -2.72 115.11 120.75 3ixf h GLN 4 Ca 0.22 -0.19 -0.07 0.00 -0.15 0.00 0.00 58.65 58.45 3ixf h GLN 4 Cb 0.02 -0.08 -0.01 0.00 1.07 0.00 0.00 27.48 28.48 3ixf h GLN 4 CO -0.04 0.75 -0.21 -0.44 -2.65 0.00 0.00 178.83 176.24 3ixf h ASP 5 N 0.65 0.31 -0.84 -0.69 3.45 -0.28 0.97 116.42 120.00 3ixf h ASP 5 Ca 0.13 -0.09 0.03 0.00 0.43 0.00 0.00 57.03 57.53 3ixf h ASP 5 Cb 0.46 -0.08 -0.05 0.00 -0.56 0.00 0.00 39.33 39.10 3ixf h ASP 5 CO 0.02 0.54 0.54 0.40 -1.57 0.00 0.00 179.24 179.17 3ixf h ILE 6 N 0.29 1.13 -0.44 0.35 2.04 -1.03 0.33 117.51 120.19 3ixf h ILE 6 Ca 0.05 -0.36 -0.11 0.00 1.00 0.00 0.00 64.86 65.44 3ixf h ILE 6 Cb 0.54 -0.00 -0.02 0.00 -0.74 0.00 0.00 36.82 36.60 3ixf h ILE 6 CO 0.04 0.19 -0.16 0.00 0.00 0.00 0.00 178.15 178.22 3ixf h ALA 7 N 1.35 0.90 0.10 1.87 0.00 -0.95 0.94 119.26 123.47 3ixf h ALA 7 Ca 0.33 -0.35 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 3ixf h ALA 7 Cb 0.01 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 17.63 3ixf h ALA 7 CO -0.12 0.63 -0.07 1.15 0.00 0.00 0.00 179.25 180.84 3ixf h THR 8 N 0.74 0.85 -0.20 0.00 2.02 -0.33 -0.80 112.91 115.19 3ixf h THR 8 Ca 0.11 0.00 -0.00 0.00 0.77 0.00 0.00 66.41 67.29 3ixf h THR 8 Cb 0.67 0.85 -0.01 0.00 -1.74 0.00 0.00 68.15 67.92 3ixf h THR 8 CO 0.05 0.00 0.11 -0.07 0.37 0.00 0.00 175.52 175.98 3ixf h LEU 9 N -0.17 0.26 -1.46 2.58 3.38 -0.87 -2.87 115.31 116.15 3ixf h LEU 9 Ca -0.01 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 57.87 3ixf h LEU 9 Cb 0.15 -0.07 -0.03 0.00 0.09 0.00 0.00 40.66 40.81 3ixf h LEU 9 CO 0.00 0.28 0.35 0.03 0.09 0.00 0.00 178.44 179.19 3ixf h ARG 10 N 0.22 0.71 -0.27 1.13 3.08 -0.71 -1.14 114.38 117.39 3ixf h ARG 10 Ca 0.07 -0.05 -0.02 0.00 0.07 0.00 0.00 59.98 60.06 3ixf h ARG 10 Cb 0.08 -0.16 -0.01 0.00 0.08 0.00 0.00 29.97 29.96 3ixf h ARG 10 CO -0.01 0.48 0.10 0.78 -1.07 0.00 0.00 179.97 180.25 3ixf h GLY 11 N 0.74 0.40 -4.74 0.04 0.00 -0.90 -3.00 103.07 95.61 3ixf h GLY 11 Ca 0.20 -0.18 -0.48 0.00 0.00 0.00 0.00 47.33 46.87 3ixf h GLY 11 CO -0.04 0.17 -0.96 1.34 0.00 0.00 0.00 176.54 177.05 3ixf n ASP 12 N -4.42 3.14 -0.05 0.19 -0.08 -0.90 -4.98 116.55 109.44 3ixf n ASP 12 Ca 0.01 -3.22 -0.01 0.00 -1.51 0.00 0.00 54.79 50.06 3ixf n ASP 12 Cb 0.13 -0.49 0.25 0.00 2.34 0.00 0.00 41.12 43.36 3ixf n ASP 12 CO 0.00 0.00 0.00 0.25 0.12 0.00 0.00 177.20 177.57 3ixf h LEU 13 N 2.77 0.61 -0.72 -2.67 5.85 -1.08 -2.24 115.31 117.82 3ixf h LEU 13 Ca 0.11 -0.11 -0.08 0.00 0.84 0.00 0.00 57.88 58.64 3ixf h LEU 13 Cb 1.06 -0.16 -0.03 0.00 0.37 0.00 0.00 40.66 41.91 3ixf h LEU 13 CO 0.67 0.64 0.11 -0.09 -0.34 0.00 0.00 178.44 179.43 3ixf h ARG 14 N 0.62 1.09 0.26 1.25 2.43 -1.90 0.94 114.38 119.07 3ixf h ARG 14 Ca 0.14 -0.29 -0.01 0.00 -0.81 0.00 0.00 59.98 59.01 3ixf h ARG 14 Cb 0.32 -0.13 0.00 0.00 -0.42 0.00 0.00 29.97 29.74 3ixf h ARG 14 CO 0.01 0.99 -0.12 0.00 -1.51 0.00 0.00 179.97 179.34 3ixf h THR 15 N 1.02 0.80 -0.68 0.20 1.03 -1.81 -2.09 112.91 111.38 3ixf h THR 15 Ca 0.20 -0.43 -0.06 0.00 -0.01 0.00 0.00 66.41 66.12 3ixf h THR 15 Cb 0.43 1.04 -0.03 0.00 -1.07 0.00 0.00 68.15 68.52 3ixf h THR 15 CO 0.01 0.09 0.20 1.88 -0.01 0.00 0.00 175.52 177.70 3ixf h TYR 16 N -0.57 1.10 -0.47 0.00 0.05 -1.33 -1.16 116.97 114.59 3ixf h TYR 16 Ca -0.04 -0.11 0.00 0.00 0.05 0.00 0.00 58.73 58.63 3ixf h TYR 16 Cb 0.41 -0.32 -0.02 0.00 1.01 0.00 0.00 36.73 37.82 3ixf h TYR 16 CO 0.00 0.89 0.31 0.00 -1.05 0.00 0.00 178.16 178.30 3ixf h ALA 17 N 1.09 0.60 -0.46 3.88 0.00 -0.77 0.26 119.26 123.86 3ixf h ALA 17 Ca 0.22 -0.04 -0.08 0.00 0.00 0.00 0.00 54.91 55.01 3ixf h ALA 17 Cb 0.31 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 3ixf h ALA 17 CO -0.01 0.06 -0.02 1.96 0.00 0.00 0.00 179.25 181.24 3ixf h GLN 18 N 0.64 0.82 -0.32 0.00 4.20 -1.18 -1.00 115.11 118.26 3ixf h GLN 18 Ca 0.17 -0.27 -0.18 0.00 0.06 0.00 0.00 58.65 58.44 3ixf h GLN 18 Cb -0.06 -0.07 -0.00 0.00 0.30 0.00 0.00 27.48 27.65 3ixf h GLN 18 CO -0.04 0.89 -0.48 -0.44 -0.67 0.00 0.00 178.83 178.08 3ixf h ASP 19 N 0.66 0.97 -0.25 1.46 3.32 -0.96 -0.61 116.42 121.01 3ixf h ASP 19 Ca 0.13 -0.49 -0.06 0.00 0.02 0.00 0.00 57.03 56.62 3ixf h ASP 19 Cb 0.53 -0.28 -0.01 0.00 0.22 0.00 0.00 39.33 39.80 3ixf h ASP 19 CO 0.03 1.29 -0.09 0.40 -1.72 0.00 0.00 179.24 179.15 3ixf h ILE 20 N 0.70 1.29 -0.74 0.35 2.04 -0.93 -1.39 117.51 118.84 3ixf h ILE 20 Ca 0.03 -1.13 0.02 0.00 1.00 0.00 0.00 64.86 64.78 3ixf h ILE 20 Cb 1.09 1.51 -0.04 0.00 -0.74 0.00 0.00 36.82 38.63 3ixf h ILE 20 CO 0.11 0.35 0.48 0.15 0.00 0.00 0.00 178.15 179.24 3ixf h PHE 21 N 0.24 0.90 -0.74 1.37 3.57 -1.12 -1.00 116.94 120.15 3ixf h PHE 21 Ca 0.06 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.58 3ixf h PHE 21 Cb 0.57 -0.30 -0.04 0.00 2.79 0.00 0.00 35.95 38.98 3ixf h PHE 21 CO 0.06 0.54 0.46 -0.07 -2.23 0.00 0.00 178.31 177.07 3ixf h LEU 22 N 0.95 0.89 -1.06 0.59 3.38 -1.05 -0.27 115.31 118.74 3ixf h LEU 22 Ca 0.28 -0.06 0.04 0.00 0.09 0.00 0.00 57.88 58.24 3ixf h LEU 22 Cb -0.05 -0.22 -0.06 0.00 0.09 0.00 0.00 40.66 40.42 3ixf h LEU 22 CO -0.08 0.68 0.63 0.00 0.09 0.00 0.00 178.44 179.76 3ixf h ALA 23 N 1.24 1.39 -0.12 1.53 0.00 -0.67 0.17 119.26 122.79 3ixf h ALA 23 Ca 0.27 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.13 3ixf h ALA 23 Cb -0.05 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.40 3ixf h ALA 23 CO -0.05 0.51 0.06 0.35 0.00 0.00 0.00 179.25 180.12 3ixf h PHE 24 N 1.21 0.18 -0.09 0.00 3.57 -0.86 -0.42 116.94 120.53 3ixf h PHE 24 Ca 0.39 -0.01 -0.12 0.00 3.53 0.00 0.00 57.97 61.76 3ixf h PHE 24 Cb 0.03 -0.06 -0.01 0.00 2.79 0.00 0.00 35.95 38.70 3ixf h PHE 24 CO -0.00 0.23 -0.49 -0.07 -2.23 0.00 0.00 178.31 175.75 3ixf h LEU 25 N 0.08 0.25 -0.40 0.59 3.38 -0.36 -1.78 115.31 117.07 3ixf h LEU 25 Ca 0.04 -0.12 -0.18 0.00 0.09 0.00 0.00 57.88 57.71 3ixf h LEU 25 Cb 0.12 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 40.79 3ixf h LEU 25 CO -0.01 0.71 -0.77 0.78 0.09 0.00 0.00 178.44 179.24 3ixf h ASN 26 N 0.19 0.37 0.32 -0.43 2.35 -0.66 -2.90 115.58 114.82 3ixf h ASN 26 Ca 0.01 -0.26 -0.15 0.00 -0.55 0.00 0.00 56.30 55.35 3ixf h ASN 26 Cb 0.94 -0.11 -0.01 0.00 0.05 0.00 0.00 38.32 39.19 3ixf h ASN 26 CO 0.08 1.01 -0.61 0.50 -1.65 0.00 0.00 177.43 176.75 3ixf h LYS 27 N 0.20 0.28 -2.37 0.81 3.64 -0.74 -3.36 116.57 115.03 3ixf h LYS 27 Ca -0.03 -0.20 -0.59 0.00 -1.27 0.00 0.00 60.65 58.56 3ixf h LYS 27 Cb 1.35 0.03 -0.40 0.00 -0.41 0.00 0.00 32.23 32.80 3ixf h LYS 27 CO 0.12 0.80 -0.81 0.66 -2.27 0.00 0.00 179.45 177.96 3ixf n TYR 28 N -3.88 1.50 0.19 1.91 4.01 -0.70 -4.98 117.16 115.21 3ixf n TYR 28 Ca -0.03 -3.85 0.16 0.00 -0.16 0.00 0.00 57.90 54.02 3ixf n TYR 28 Cb 0.62 -0.34 0.78 0.00 -0.31 0.00 0.00 39.34 40.09 3ixf n TYR 28 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 3ixf h PRO 29 N 4.69 0.00 0.00 -0.72 0.13 -1.67 0.09 132.00 134.51 3ixf h PRO 29 Ca 0.17 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 65.28 3ixf h PRO 29 Cb 0.79 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.92 3ixf h PRO 29 CO 0.61 0.00 -0.08 -0.44 -0.23 0.00 0.00 178.00 177.86 3ixf h ASP 30 N 0.00 0.00 0.40 1.44 3.32 -1.94 -1.83 116.42 117.82 3ixf h ASP 30 Ca 0.09 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.13 3ixf h ASP 30 Cb 0.44 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 39.99 3ixf h ASP 30 CO -0.00 0.08 -0.06 -0.33 -1.72 0.00 0.00 179.24 177.21 3ixf h GLU 31 N 0.00 0.00 0.00 3.56 4.39 -1.30 -2.51 114.58 118.72 3ixf h GLU 31 Ca -0.00 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.70 3ixf h GLU 31 Cb 0.24 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 28.89 3ixf h GLU 31 CO 0.01 0.06 -0.00 0.87 -1.16 0.00 0.00 179.01 178.78 3ixf h LYS 32 N 0.00 0.00 0.00 2.33 1.57 -1.48 -2.16 116.57 116.84 3ixf h LYS 32 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3ixf h LYS 32 Cb 0.27 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.58 3ixf h LYS 32 CO 0.01 0.00 0.00 2.89 -0.57 0.00 0.00 179.45 181.78 3ixf n ARG 33 N -3.44 0.17 0.00 3.15 1.85 -0.95 0.40 116.66 117.84 3ixf n ARG 33 Ca -0.03 0.54 0.14 0.00 -1.00 0.00 0.00 57.85 57.50 3ixf n ARG 33 Cb 0.08 -1.92 0.67 0.00 -1.05 0.00 0.00 32.46 30.25 3ixf n ARG 33 CO 0.00 0.00 0.00 0.09 -0.01 0.00 0.00 177.63 177.71 3ixf n ASN 34 N -2.25 0.00 -3.34 2.89 3.02 -0.81 -4.27 115.26 110.50 3ixf n ASN 34 Ca 0.00 0.12 -0.26 0.00 -0.03 0.00 0.00 54.58 54.41 3ixf n ASN 34 Cb 0.13 -0.37 -0.08 0.00 -0.61 0.00 0.00 39.78 38.84 3ixf n ASN 34 CO 0.00 0.00 0.00 0.49 -2.62 0.00 0.00 177.26 175.13 3ixf n PHE 35 N -1.37 0.22 0.28 3.10 3.01 0.16 -5.00 117.46 117.86 3ixf n PHE 35 Ca 0.11 -3.61 0.11 0.00 1.01 0.00 0.00 57.45 55.07 3ixf n PHE 35 Cb 0.27 -0.20 0.76 0.00 -0.01 0.00 0.00 39.48 40.29 3ixf n PHE 35 CO 0.00 0.00 0.00 0.87 1.01 0.00 0.00 176.76 178.64 3ixf h LYS 36 N 4.64 0.00 0.00 -1.08 1.79 -1.74 0.36 116.57 120.54 3ixf h LYS 36 Ca 0.16 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.63 3ixf h LYS 36 Cb 0.85 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.50 3ixf h LYS 36 CO 0.50 0.00 0.00 0.27 -1.08 0.00 0.00 179.45 179.14 3ixf n ASN 37 N -4.24 0.00 -0.47 0.86 6.94 -1.26 -2.92 115.26 114.17 3ixf n ASN 37 Ca -0.03 0.33 0.08 0.00 -0.02 0.00 0.00 54.58 54.94 3ixf n ASN 37 Cb 0.09 -0.43 0.02 0.00 -2.36 0.00 0.00 39.78 37.10 3ixf n ASN 37 CO 0.00 0.00 0.00 -1.22 -1.03 0.00 0.00 177.26 175.01 3ixf n TYR 38 N -1.43 0.00 -2.20 -2.53 4.01 0.12 -4.99 117.16 110.14 3ixf n TYR 38 Ca 0.06 0.00 -0.40 0.00 -0.16 0.00 0.00 57.90 57.40 3ixf n TYR 38 Cb 0.21 0.00 -0.02 0.00 -0.31 0.00 0.00 39.34 39.21 3ixf n TYR 38 CO 0.00 0.00 0.00 0.08 -0.46 0.00 0.00 176.86 176.48 3ixf s VAL 39 N -1.82 2.92 -0.74 -0.72 1.01 -1.15 -3.39 120.40 116.52 3ixf s VAL 39 Ca 0.16 0.88 0.00 0.00 0.00 0.00 0.00 61.98 63.02 3ixf s VAL 39 Cb 0.14 -3.54 0.00 0.00 0.00 0.00 0.00 36.38 32.97 3ixf s VAL 39 CO 0.37 0.18 0.00 0.61 0.00 0.00 0.00 175.10 176.25 3ixf n GLY 40 N 0.82 0.91 3.14 4.51 0.00 -1.26 -5.03 105.19 108.27 3ixf n GLY 40 Ca 0.01 -0.68 -0.25 0.00 0.00 0.00 0.00 46.02 45.10 3ixf n GLY 40 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3ixf s LYS 41 N -2.52 1.46 0.90 1.61 1.02 -1.22 -5.13 119.74 115.86 3ixf s LYS 41 Ca 0.00 -0.58 -0.14 0.00 0.02 0.00 0.00 55.97 55.27 3ixf s LYS 41 Cb 0.00 -1.36 0.14 0.00 -0.52 0.00 0.00 37.83 36.10 3ixf s LYS 41 CO 0.00 0.30 1.23 -1.54 -0.92 0.00 0.00 175.35 174.42 3ixf s SER 42 N -0.21 3.68 0.19 2.83 1.04 -1.26 -4.82 113.70 115.14 3ixf s SER 42 Ca 0.02 0.59 -0.12 0.00 0.48 0.00 0.00 55.95 56.92 3ixf s SER 42 Cb -0.08 -0.90 0.15 0.00 0.10 0.00 0.00 66.02 65.29 3ixf s SER 42 CO 0.00 -2.41 1.80 0.44 0.98 0.00 0.00 173.24 174.05 3ixf h ASP 43 N -1.41 0.43 0.32 7.02 3.32 -1.99 -0.03 116.42 124.08 3ixf h ASP 43 Ca -0.46 0.02 -0.09 0.00 0.02 0.00 0.00 57.03 56.53 3ixf h ASP 43 Cb 1.29 -0.06 -0.01 0.00 0.22 0.00 0.00 39.33 40.77 3ixf h ASP 43 CO 0.53 0.29 -0.38 1.56 -1.72 0.00 0.00 179.24 179.52 3ixf h GLN 44 N 0.56 0.09 -0.37 3.56 1.08 -1.99 -1.20 115.11 116.83 3ixf h GLN 44 Ca 0.23 -0.04 -0.06 0.00 -1.45 0.00 0.00 58.65 57.34 3ixf h GLN 44 Cb 0.12 -0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.53 3ixf h GLN 44 CO -0.15 0.46 0.01 0.93 -0.95 0.00 0.00 178.83 179.13 3ixf h GLU 45 N 0.08 0.64 -0.77 1.46 5.08 -1.77 -2.89 114.58 116.41 3ixf h GLU 45 Ca 0.01 -0.20 0.03 0.00 -1.00 0.00 0.00 59.36 58.20 3ixf h GLU 45 Cb 0.71 -0.06 -0.05 0.00 0.50 0.00 0.00 28.75 29.85 3ixf h GLU 45 CO 0.05 0.74 0.49 -0.07 -1.00 0.00 0.00 179.01 179.22 3ixf h LEU 46 N 0.46 0.80 -2.28 1.33 3.38 -0.56 -1.67 115.31 116.78 3ixf h LEU 46 Ca 0.11 -0.00 0.04 0.00 0.09 0.00 0.00 57.88 58.12 3ixf h LEU 46 Cb 0.45 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.01 3ixf h LEU 46 CO 0.02 0.56 0.19 0.11 0.09 0.00 0.00 178.44 179.40 3ixf h LYS 47 N 0.95 0.00 -0.00 1.13 6.56 -1.15 -1.46 116.57 122.60 3ixf h LYS 47 Ca 0.31 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.90 3ixf h LYS 47 Cb 0.01 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 31.67 3ixf h LYS 47 CO -0.11 0.00 -0.19 -1.13 -2.06 0.00 0.00 179.45 175.96 3ixf n SER 48 N -3.69 0.31 -4.69 0.86 3.41 -0.63 -4.82 113.62 104.37 3ixf n SER 48 Ca 0.01 -0.09 -0.39 0.00 -0.26 0.00 0.00 58.87 58.14 3ixf n SER 48 Cb 0.30 -0.12 -0.06 0.00 -0.26 0.00 0.00 64.21 64.06 3ixf n SER 48 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 3ixf s MET 49 N -2.83 4.25 0.25 4.33 -1.94 -0.55 -4.97 119.30 117.83 3ixf s MET 49 Ca 0.18 0.42 -0.05 0.00 -1.71 0.00 0.00 55.69 54.52 3ixf s MET 49 Cb 0.19 -3.51 0.29 0.00 2.01 0.00 0.00 34.83 33.81 3ixf s MET 49 CO 0.57 -0.03 1.90 0.00 -0.01 0.00 0.00 175.02 177.45 3ixf h ALA 50 N 7.18 1.26 0.00 3.03 0.00 -1.87 -2.09 119.26 126.76 3ixf h ALA 50 Ca -0.37 -0.05 -0.05 0.00 0.00 0.00 0.00 54.91 54.44 3ixf h ALA 50 Cb 1.16 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 18.59 3ixf h ALA 50 CO 0.74 0.53 -0.24 0.87 0.00 0.00 0.00 179.25 181.16 3ixf h LYS 51 N 1.24 0.00 0.66 0.00 1.57 -1.93 -2.74 116.57 115.36 3ixf h LYS 51 Ca 0.38 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 59.12 3ixf h LYS 51 Cb -0.03 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.28 3ixf h LYS 51 CO -0.11 0.24 -0.32 0.35 -0.57 0.00 0.00 179.45 179.05 3ixf h PHE 52 N 0.00 -0.82 -0.71 -1.35 3.57 -1.64 0.16 116.94 116.16 3ixf h PHE 52 Ca -0.00 -0.02 -0.05 0.00 3.53 0.00 0.00 57.97 61.43 3ixf h PHE 52 Cb 0.93 0.27 -0.03 0.00 2.79 0.00 0.00 35.95 39.91 3ixf h PHE 52 CO 0.00 -0.50 0.24 0.78 -2.23 0.00 0.00 178.31 176.60 3ixf h GLY 53 N -0.91 1.16 0.94 2.40 0.00 -1.56 -0.92 103.07 104.18 3ixf h GLY 53 Ca -0.09 -0.67 -0.00 0.00 0.00 0.00 0.00 47.33 46.57 3ixf h GLY 53 CO 0.15 0.63 0.06 -1.80 0.00 0.00 0.00 176.54 175.58 3ixf h ASP 54 N 1.03 0.14 -0.34 0.19 1.82 -1.44 -1.12 116.42 116.70 3ixf h ASP 54 Ca 0.23 -0.08 -0.15 0.00 -0.39 0.00 0.00 57.03 56.64 3ixf h ASP 54 Cb 0.27 -0.04 -0.00 0.00 0.68 0.00 0.00 39.33 40.24 3ixf h ASP 54 CO -0.01 0.18 -0.36 0.45 -1.61 0.00 0.00 179.24 177.88 3ixf h HIS 55 N 0.09 1.03 -0.10 0.28 3.86 -0.67 -1.76 115.15 117.88 3ixf h HIS 55 Ca 0.04 -0.31 -0.16 0.00 -1.16 0.00 0.00 60.37 58.78 3ixf h HIS 55 Cb 0.07 -0.21 -0.01 0.00 1.06 0.00 0.00 27.41 28.31 3ixf h HIS 55 CO -0.05 1.12 -0.62 1.15 0.86 0.00 0.00 177.93 180.39 3ixf h THR 56 N 0.64 1.37 -0.49 2.45 2.02 -1.12 -0.31 112.91 117.48 3ixf h THR 56 Ca 0.05 -1.97 -0.11 0.00 0.77 0.00 0.00 66.41 65.16 3ixf h THR 56 Cb 0.95 1.96 -0.02 0.00 -1.74 0.00 0.00 68.15 69.31 3ixf h THR 56 CO 0.09 0.59 -0.13 -0.08 0.37 0.00 0.00 175.52 176.37 3ixf h GLU 57 N 0.27 0.92 -0.52 6.66 4.81 -1.14 -2.07 114.58 123.52 3ixf h GLU 57 Ca -0.01 -0.34 -0.07 0.00 -0.13 0.00 0.00 59.36 58.81 3ixf h GLU 57 Cb 1.15 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 30.45 3ixf h GLU 57 CO 0.10 0.99 0.03 0.87 -0.73 0.00 0.00 179.01 180.27 3ixf h LYS 58 N 0.82 0.85 -0.18 1.92 1.57 -0.76 0.31 116.57 121.11 3ixf h LYS 58 Ca 0.13 -0.22 0.03 0.00 -1.87 0.00 0.00 60.65 58.72 3ixf h LYS 58 Cb 0.66 -0.10 -0.03 0.00 0.08 0.00 0.00 32.23 32.84 3ixf h LYS 58 CO 0.05 0.83 -0.02 0.28 -0.57 0.00 0.00 179.45 180.02 3ixf h VAL 59 N 0.80 0.85 0.00 0.50 2.07 -0.82 -1.87 116.25 117.77 3ixf h VAL 59 Ca 0.16 -0.01 -0.12 0.00 0.82 0.00 0.00 66.70 67.55 3ixf h VAL 59 Cb 0.44 0.82 -0.02 0.00 -1.52 0.00 0.00 31.29 31.01 3ixf h VAL 59 CO 0.02 0.01 -0.57 -0.26 0.02 0.00 0.00 177.57 176.78 3ixf h PHE 60 N 0.03 0.00 -0.19 1.57 0.04 -0.79 0.66 116.94 118.26 3ixf h PHE 60 Ca 0.08 0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.85 3ixf h PHE 60 Cb 0.12 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.26 3ixf h PHE 60 CO -0.18 0.57 0.10 -0.97 -0.60 0.00 0.00 178.31 177.23 3ixf h ASN 61 N 0.00 0.23 -0.60 2.17 -1.24 -0.20 0.11 115.58 116.05 3ixf h ASN 61 Ca -0.01 -0.08 0.01 0.00 0.71 0.00 0.00 56.30 56.92 3ixf h ASN 61 Cb 1.16 -0.06 -0.03 0.00 0.73 0.00 0.00 38.32 40.12 3ixf h ASN 61 CO 0.07 0.25 0.40 0.25 -1.29 0.00 0.00 177.43 177.11 3ixf h LEU 62 N 0.20 0.69 -0.62 0.34 5.85 -1.05 -1.30 115.31 119.41 3ixf h LEU 62 Ca 0.07 -0.02 0.09 0.00 0.84 0.00 0.00 57.88 58.85 3ixf h LEU 62 Cb 0.07 -0.17 -0.07 0.00 0.37 0.00 0.00 40.66 40.86 3ixf h LEU 62 CO -0.01 0.51 0.26 -0.03 -0.34 0.00 0.00 178.44 178.83 3ixf h MET 63 N 0.82 0.45 -0.01 1.25 4.05 -0.57 -0.41 114.93 120.50 3ixf h MET 63 Ca 0.22 -0.03 -0.09 0.00 -0.28 0.00 0.00 59.70 59.52 3ixf h MET 63 Cb -0.09 -0.10 -0.01 0.00 -0.80 0.00 0.00 31.60 30.60 3ixf h MET 63 CO -0.05 0.30 -0.44 0.52 0.23 0.00 0.00 176.91 177.47 3ixf h MET 64 N 0.47 0.02 -0.26 0.39 2.86 -0.32 -0.02 114.93 118.07 3ixf h MET 64 Ca 0.31 -0.01 -0.08 0.00 -2.06 0.00 0.00 59.70 57.86 3ixf h MET 64 Cb 0.34 -0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.00 3ixf h MET 64 CO -0.28 0.46 -0.16 0.93 1.06 0.00 0.00 176.91 178.92 3ixf h GLU 65 N 0.02 0.56 -0.62 1.72 5.08 -0.21 0.73 114.58 121.86 3ixf h GLU 65 Ca -0.00 -0.26 -0.03 0.00 -1.00 0.00 0.00 59.36 58.07 3ixf h GLU 65 Cb 0.79 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 30.00 3ixf h GLU 65 CO 0.06 0.83 0.29 0.28 -1.00 0.00 0.00 179.01 179.47 3ixf h VAL 66 N 0.28 1.22 -0.41 3.13 2.07 -0.95 -1.77 116.25 119.82 3ixf h VAL 66 Ca 0.05 -0.63 -0.05 0.00 0.82 0.00 0.00 66.70 66.89 3ixf h VAL 66 Cb 0.68 0.49 -0.02 0.00 -1.52 0.00 0.00 31.29 30.92 3ixf h VAL 66 CO 0.04 0.26 0.07 0.00 0.02 0.00 0.00 177.57 177.95 3ixf h ALA 67 N 1.12 0.55 -0.31 1.67 0.00 -0.81 -2.07 119.26 119.41 3ixf h ALA 67 Ca 0.21 -0.22 -0.06 0.00 0.00 0.00 0.00 54.91 54.84 3ixf h ALA 67 Cb 0.13 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 3ixf h ALA 67 CO -0.03 0.27 -0.07 0.22 0.00 0.00 0.00 179.25 179.65 3ixf h ASP 68 N 0.54 0.48 1.23 0.00 3.58 -0.64 -2.54 116.42 119.07 3ixf h ASP 68 Ca 0.13 -0.11 0.00 0.00 0.42 0.00 0.00 57.03 57.47 3ixf h ASP 68 Cb 0.38 -0.13 0.00 0.00 1.72 0.00 0.00 39.33 41.30 3ixf h ASP 68 CO 0.01 0.59 0.00 0.54 -2.88 0.00 0.00 179.24 177.50 3ixf n ARG 69 N -4.24 0.16 -1.40 0.28 1.74 -0.68 -4.89 116.66 107.62 3ixf n ARG 69 Ca 0.01 0.15 -0.33 0.00 -0.77 0.00 0.00 57.85 56.92 3ixf n ARG 69 Cb 0.28 -1.69 0.09 0.00 -1.02 0.00 0.00 32.46 30.12 3ixf n ARG 69 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3ixf s ALA 70 N -3.07 2.18 -0.18 7.54 0.00 -0.80 -4.63 121.76 122.80 3ixf s ALA 70 Ca 0.11 0.57 -0.02 0.00 0.00 0.00 0.00 51.96 52.63 3ixf s ALA 70 Cb 0.14 -3.37 -0.01 0.00 0.00 0.00 0.00 23.12 19.89 3ixf s ALA 70 CO 0.55 -1.76 -0.09 0.99 0.00 0.00 0.00 175.76 175.45 3ixf s THR 71 N -2.43 3.16 -1.56 0.00 2.01 -0.66 -4.67 115.64 111.49 3ixf s THR 71 Ca 0.67 -0.59 -0.08 0.00 0.31 0.00 0.00 61.69 62.00 3ixf s THR 71 Cb -0.22 -2.38 0.07 0.00 0.01 0.00 0.00 72.50 69.97 3ixf s THR 71 CO 0.48 0.48 0.50 0.47 -0.69 0.00 0.00 174.62 175.86 3ixf n ASP 72 N 4.21 -1.27 -0.04 3.53 8.00 -1.26 -0.13 116.55 129.59 3ixf n ASP 72 Ca -0.18 -1.06 -0.01 0.00 0.71 0.00 0.00 54.79 54.25 3ixf n ASP 72 Cb 0.52 -2.66 -0.00 0.00 -0.02 0.00 0.00 41.12 38.96 3ixf n ASP 72 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3ixf s VAL 74 N -1.51 4.79 0.65 0.00 1.01 0.82 -3.98 120.40 122.18 3ixf s VAL 74 Ca 0.00 -0.31 -0.14 0.00 0.00 0.00 0.00 61.98 61.53 3ixf s VAL 74 Cb 0.00 -3.42 -0.01 0.00 0.00 0.00 0.00 36.38 32.95 3ixf s VAL 74 CO 0.00 0.08 1.08 -2.16 0.00 0.00 0.00 175.10 174.11 3ixf s PRO 75 N 1.65 2.95 0.42 2.72 0.04 -1.26 -1.65 135.00 139.86 3ixf s PRO 75 Ca 0.05 1.26 -0.27 0.00 0.04 0.00 0.00 61.00 62.09 3ixf s PRO 75 Cb -0.17 -1.98 -0.10 0.00 0.04 0.00 0.00 34.50 32.30 3ixf s PRO 75 CO 0.07 -1.12 1.47 -0.51 0.04 0.00 0.00 177.00 176.96 3ixf s LEU 76 N -4.90 4.20 0.40 -3.56 1.43 -1.26 -4.91 118.68 110.07 3ixf s LEU 76 Ca 0.64 3.01 0.08 0.00 -1.03 0.00 0.00 54.13 56.84 3ixf s LEU 76 Cb -0.18 -3.81 0.83 0.00 0.03 0.00 0.00 46.19 43.06 3ixf s LEU 76 CO 0.43 -1.06 1.98 0.00 0.23 0.00 0.00 176.35 177.93 3ixf h ALA 77 N 2.62 1.60 -0.47 4.21 0.00 -1.95 -1.31 119.26 123.95 3ixf h ALA 77 Ca -0.51 -0.12 -0.06 0.00 0.00 0.00 0.00 54.91 54.21 3ixf h ALA 77 Cb 1.25 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.91 3ixf h ALA 77 CO 0.62 0.30 0.04 0.66 0.00 0.00 0.00 179.25 180.88 3ixf h SER 78 N 0.36 0.71 -0.36 0.00 4.64 -1.99 0.62 113.55 117.54 3ixf h SER 78 Ca 0.09 -0.15 -0.09 0.00 -0.47 0.00 0.00 61.79 61.16 3ixf h SER 78 Cb 0.18 -0.19 -0.01 0.00 -0.31 0.00 0.00 62.40 62.08 3ixf h SER 78 CO -0.00 0.75 -0.15 0.44 -0.87 0.00 0.00 176.83 177.01 3ixf h ASP 79 N 0.72 0.74 -0.46 4.97 3.45 -1.70 -1.16 116.42 122.98 3ixf h ASP 79 Ca 0.15 -0.39 0.03 0.00 0.43 0.00 0.00 57.03 57.24 3ixf h ASP 79 Cb 0.37 -0.21 -0.03 0.00 -0.56 0.00 0.00 39.33 38.91 3ixf h ASP 79 CO 0.01 0.97 0.25 0.00 -1.57 0.00 0.00 179.24 178.91 3ixf h ALA 80 N 0.80 0.58 -0.86 3.45 0.00 -0.89 -2.27 119.26 120.06 3ixf h ALA 80 Ca 0.08 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.98 3ixf h ALA 80 Cb 0.68 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 18.33 3ixf h ALA 80 CO 0.05 -0.08 0.46 0.66 0.00 0.00 0.00 179.25 180.34 3ixf h SER 81 N 0.51 1.08 -0.55 0.00 4.64 -0.75 -0.60 113.55 117.87 3ixf h SER 81 Ca 0.19 -0.10 0.08 0.00 -0.47 0.00 0.00 61.79 61.49 3ixf h SER 81 Cb 0.05 -0.28 -0.06 0.00 -0.31 0.00 0.00 62.40 61.80 3ixf h SER 81 CO -0.11 0.88 0.21 0.74 -0.87 0.00 0.00 176.83 177.68 3ixf h THR 82 N 1.21 0.81 -0.13 2.95 2.02 -0.75 0.32 112.91 119.34 3ixf h THR 82 Ca 0.30 -0.13 -0.08 0.00 0.77 0.00 0.00 66.41 67.27 3ixf h THR 82 Cb 0.04 0.39 -0.01 0.00 -1.74 0.00 0.00 68.15 66.83 3ixf h THR 82 CO -0.05 0.07 -0.29 -0.07 0.37 0.00 0.00 175.52 175.55 3ixf h LEU 83 N 0.39 0.24 -0.37 2.58 3.38 -0.83 -2.05 115.31 118.65 3ixf h LEU 83 Ca 0.27 -0.08 -0.16 0.00 0.09 0.00 0.00 57.88 58.00 3ixf h LEU 83 Cb 0.30 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 40.98 3ixf h LEU 83 CO -0.27 0.53 -0.39 0.58 0.09 0.00 0.00 178.44 178.99 3ixf h VAL 84 N 0.21 1.27 0.00 1.22 2.07 0.45 -3.27 116.25 118.21 3ixf h VAL 84 Ca 0.03 -1.56 -0.06 0.00 0.82 0.00 0.00 66.70 65.93 3ixf h VAL 84 Cb 0.63 1.42 -0.01 0.00 -1.52 0.00 0.00 31.29 31.82 3ixf h VAL 84 CO 0.05 0.52 -0.27 1.56 0.02 0.00 0.00 177.57 179.45 3ixf h GLN 85 N 0.72 0.00 -6.36 1.57 7.50 -0.75 -3.44 115.11 114.34 3ixf h GLN 85 Ca 0.06 0.00 -0.64 0.00 0.50 0.00 0.00 58.65 58.57 3ixf h GLN 85 Cb 0.98 0.00 0.05 0.00 0.05 0.00 0.00 27.48 28.56 3ixf h GLN 85 CO 0.09 0.27 0.68 -1.33 -1.50 0.00 0.00 178.83 177.04 3ixf n MET 86 N -3.25 1.64 -0.15 1.46 2.81 -0.79 -4.86 117.12 113.98 3ixf n MET 86 Ca 0.02 0.59 0.04 0.00 -1.81 0.00 0.00 57.70 56.54 3ixf n MET 86 Cb 0.56 -2.30 0.33 0.00 -0.71 0.00 0.00 33.22 31.10 3ixf n MET 86 CO 0.00 0.00 0.00 0.87 1.51 0.00 0.00 175.97 178.35 3ixf h LYS 87 N 5.66 0.77 -0.13 0.03 1.79 -1.93 -0.80 116.57 121.97 3ixf h LYS 87 Ca -0.47 -0.05 0.04 0.00 -2.18 0.00 0.00 60.65 58.00 3ixf h LYS 87 Cb 1.30 -0.17 -0.01 0.00 -1.58 0.00 0.00 32.23 31.77 3ixf h LYS 87 CO 0.85 0.51 0.19 1.96 -1.08 0.00 0.00 179.45 181.88 3ixf h GLN 88 N 0.80 0.00 -0.72 3.15 7.50 -1.97 -0.76 115.11 123.11 3ixf h GLN 88 Ca 0.26 0.00 0.00 0.00 0.50 0.00 0.00 58.65 59.41 3ixf h GLN 88 Cb 0.06 0.00 0.00 0.00 0.05 0.00 0.00 27.48 27.59 3ixf h GLN 88 CO -0.07 0.00 0.00 0.72 -1.50 0.00 0.00 178.83 177.98 3ixf n HIS 89 N -3.57 0.95 -0.23 2.96 8.25 -0.31 -4.63 115.22 118.64 3ixf n HIS 89 Ca 0.00 -0.50 0.10 0.00 -0.26 0.00 0.00 57.72 57.06 3ixf n HIS 89 Cb 0.29 -0.00 0.37 0.00 1.12 0.00 0.00 29.99 31.77 3ixf n HIS 89 CO 0.00 0.00 0.00 0.66 0.64 0.00 0.00 176.34 177.64 3ixf h SER 90 N 4.18 0.65 0.00 0.41 4.64 -1.12 -1.94 113.55 120.36 3ixf h SER 90 Ca 0.00 0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.34 3ixf h SER 90 Cb 0.98 -0.11 0.00 0.00 -0.31 0.00 0.00 62.40 62.96 3ixf h SER 90 CO 0.00 0.37 0.00 0.61 -0.87 0.00 0.00 176.83 176.94 3ixf n GLY 91 N -1.45 -0.17 3.45 -0.77 0.00 -1.26 -4.96 105.19 100.03 3ixf n GLY 91 Ca 0.14 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.89 3ixf n GLY 91 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3ixf s LEU 92 N -0.69 2.52 0.41 0.99 1.43 -0.73 -5.13 118.68 117.48 3ixf s LEU 92 Ca 0.00 -0.76 0.05 0.00 -1.03 0.00 0.00 54.13 52.39 3ixf s LEU 92 Cb 0.00 -1.30 -0.06 0.00 0.03 0.00 0.00 46.19 44.86 3ixf s LEU 92 CO 0.00 0.14 0.03 0.42 0.23 0.00 0.00 176.35 177.16 3ixf s THR 93 N -1.47 1.61 0.36 5.49 -4.23 -1.26 -4.57 115.64 111.57 3ixf s THR 93 Ca 0.19 -2.00 0.23 0.00 -1.18 0.00 0.00 61.69 58.93 3ixf s THR 93 Cb -0.09 -2.78 0.23 0.00 1.34 0.00 0.00 72.50 71.20 3ixf s THR 93 CO 0.10 0.00 1.97 0.71 -0.54 0.00 0.00 174.62 176.85 3ixf h THR 94 N 1.77 0.75 0.00 3.99 1.35 -1.87 -2.21 112.91 116.70 3ixf h THR 94 Ca -0.43 -0.82 -0.01 0.00 -0.55 0.00 0.00 66.41 64.60 3ixf h THR 94 Cb 1.26 1.50 -0.00 0.00 -1.73 0.00 0.00 68.15 69.17 3ixf h THR 94 CO 0.76 0.20 -0.06 1.23 -0.25 0.00 0.00 175.52 177.40 3ixf h GLY 95 N 1.12 0.00 0.74 5.82 0.00 -1.96 0.23 103.07 109.02 3ixf h GLY 95 Ca -0.00 0.00 0.05 0.00 0.00 0.00 0.00 47.33 47.37 3ixf h GLY 95 CO 0.03 0.00 0.32 3.43 0.00 0.00 0.00 176.54 180.32 3ixf h ASN 96 N 0.00 0.49 -0.04 0.19 4.21 -1.81 -1.39 115.58 117.23 3ixf h ASN 96 Ca -0.00 0.02 -0.20 0.00 1.21 0.00 0.00 56.30 57.33 3ixf h ASN 96 Cb 0.12 -0.07 0.00 0.00 -1.12 0.00 0.00 38.32 37.25 3ixf h ASN 96 CO 0.01 0.33 -0.70 -0.26 -1.29 0.00 0.00 177.43 175.51 3ixf h PHE 97 N 0.62 0.90 -0.44 1.19 0.04 -1.52 -2.46 116.94 115.26 3ixf h PHE 97 Ca 0.26 -0.37 0.08 0.00 2.80 0.00 0.00 57.97 60.73 3ixf h PHE 97 Cb 0.13 -0.15 -0.07 0.00 2.20 0.00 0.00 35.95 38.07 3ixf h PHE 97 CO -0.08 1.17 0.04 1.49 -0.60 0.00 0.00 178.31 180.34 3ixf h GLU 98 N 0.48 0.16 -0.20 1.51 4.22 -0.78 -1.70 114.58 118.27 3ixf h GLU 98 Ca -0.03 -0.01 -0.16 0.00 0.08 0.00 0.00 59.36 59.24 3ixf h GLU 98 Cb 1.30 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 30.51 3ixf h GLU 98 CO 0.14 0.11 -0.54 0.87 -2.18 0.00 0.00 179.01 177.41 3ixf h LYS 99 N 0.16 0.59 -0.82 1.92 1.57 -1.22 -1.46 116.57 117.32 3ixf h LYS 99 Ca 0.22 -0.37 0.05 0.00 -1.87 0.00 0.00 60.65 58.68 3ixf h LYS 99 Cb 0.30 0.04 -0.05 0.00 0.08 0.00 0.00 32.23 32.59 3ixf h LYS 99 CO -0.32 0.98 0.51 1.25 -0.57 0.00 0.00 179.45 181.30 3ixf h LEU 100 N 0.46 0.83 -0.57 2.94 5.85 -1.01 -0.53 115.31 123.27 3ixf h LEU 100 Ca 0.01 0.01 -0.16 0.00 0.84 0.00 0.00 57.88 58.58 3ixf h LEU 100 Cb 1.09 -0.17 -0.01 0.00 0.37 0.00 0.00 40.66 41.93 3ixf h LEU 100 CO 0.10 0.55 -0.68 -0.26 -0.34 0.00 0.00 178.44 177.81 3ixf h PHE 101 N 0.97 0.24 -0.50 1.25 -1.00 -1.08 0.26 116.94 117.08 3ixf h PHE 101 Ca 0.34 -0.10 -0.00 0.00 2.81 0.00 0.00 57.97 61.02 3ixf h PHE 101 Cb 0.09 -0.04 -0.02 0.00 3.61 0.00 0.00 35.95 39.59 3ixf h PHE 101 CO -0.03 0.80 0.30 0.28 -1.61 0.00 0.00 178.31 178.04 3ixf h VAL 102 N 0.13 1.16 -0.75 -0.55 2.07 -0.88 -1.38 116.25 116.03 3ixf h VAL 102 Ca -0.02 -0.36 -0.04 0.00 0.82 0.00 0.00 66.70 67.11 3ixf h VAL 102 Cb 1.21 0.50 -0.03 0.00 -1.52 0.00 0.00 31.29 31.45 3ixf h VAL 102 CO 0.10 0.16 0.32 0.00 0.02 0.00 0.00 177.57 178.17 3ixf h ALA 103 N 1.14 0.97 -0.50 1.67 0.00 -0.78 -1.58 119.26 120.18 3ixf h ALA 103 Ca 0.18 -0.18 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 3ixf h ALA 103 Cb -0.00 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.47 3ixf h ALA 103 CO -0.03 0.58 0.24 1.25 0.00 0.00 0.00 179.25 181.29 3ixf h LEU 104 N 1.07 0.65 -0.24 0.00 6.46 -0.71 -0.62 115.31 121.93 3ixf h LEU 104 Ca 0.25 -0.13 -0.00 0.00 -0.12 0.00 0.00 57.88 57.88 3ixf h LEU 104 Cb 0.19 -0.17 -0.01 0.00 -0.73 0.00 0.00 40.66 39.94 3ixf h LEU 104 CO -0.02 0.60 0.13 0.58 -0.62 0.00 0.00 178.44 179.10 3ixf h VAL 105 N 0.66 1.12 -0.89 1.05 2.07 -1.15 -0.73 116.25 118.38 3ixf h VAL 105 Ca 0.17 -0.31 0.01 0.00 0.82 0.00 0.00 66.70 67.38 3ixf h VAL 105 Cb 0.12 0.89 -0.04 0.00 -1.52 0.00 0.00 31.29 30.73 3ixf h VAL 105 CO -0.02 0.11 0.57 -0.08 0.02 0.00 0.00 177.57 178.18 3ixf h GLU 106 N 0.27 1.18 -0.43 1.57 4.81 -1.14 -0.14 114.58 120.69 3ixf h GLU 106 Ca 0.08 -0.08 -0.03 0.00 -0.13 0.00 0.00 59.36 59.20 3ixf h GLU 106 Cb 0.07 -0.26 -0.02 0.00 0.63 0.00 0.00 28.75 29.17 3ixf h GLU 106 CO -0.01 0.79 0.14 -0.92 -0.73 0.00 0.00 179.01 178.28 3ixf h TYR 107 N 1.21 0.68 -0.63 0.92 3.20 -0.69 -1.54 116.97 120.13 3ixf h TYR 107 Ca 0.32 -0.06 -0.07 0.00 3.14 0.00 0.00 58.73 62.06 3ixf h TYR 107 Cb -0.12 -0.20 -0.02 0.00 1.54 0.00 0.00 36.73 37.93 3ixf h TYR 107 CO -0.01 0.62 0.12 0.52 -1.64 0.00 0.00 178.16 177.77 3ixf h MET 108 N 0.56 1.02 -0.80 1.82 2.86 -0.47 -1.55 114.93 118.37 3ixf h MET 108 Ca 0.14 -0.26 -0.01 0.00 -2.06 0.00 0.00 59.70 57.51 3ixf h MET 108 Cb 0.24 -0.12 -0.04 0.00 0.06 0.00 0.00 31.60 31.74 3ixf h MET 108 CO -0.01 0.95 0.46 0.00 1.06 0.00 0.00 176.91 179.37 3ixf h ARG 109 N 0.94 1.10 0.00 1.72 3.08 -0.83 -2.47 114.38 117.91 3ixf h ARG 109 Ca 0.19 -0.11 0.00 0.00 0.07 0.00 0.00 59.98 60.13 3ixf h ARG 109 Cb 0.40 -0.22 0.00 0.00 0.08 0.00 0.00 29.97 30.23 3ixf h ARG 109 CO 0.01 0.79 0.00 0.00 -1.07 0.00 0.00 179.97 179.70 3ixf h ALA 110 N 1.24 1.00 -2.48 0.04 0.00 -0.98 -3.46 119.26 114.62 3ixf h ALA 110 Ca 0.28 0.00 -0.51 0.00 0.00 0.00 0.00 54.91 54.69 3ixf h ALA 110 Cb -0.00 0.00 0.09 0.00 0.00 0.00 0.00 17.79 17.88 3ixf h ALA 110 CO -0.05 0.00 0.39 0.45 0.00 0.00 0.00 179.25 180.04 3ixf s SER 111 N -4.56 5.27 0.00 0.00 0.15 -0.61 -4.89 113.70 109.05 3ixf s SER 111 Ca 0.09 2.03 0.01 0.00 0.70 0.00 0.00 55.95 58.78 3ixf s SER 111 Cb 0.11 -2.56 0.06 0.00 -1.71 0.00 0.00 66.02 61.93 3ixf s SER 111 CO 0.55 -1.52 0.45 0.61 1.20 0.00 0.00 173.24 174.53 3ixf n GLY 112 N -0.39 -0.38 3.84 9.45 0.00 -1.26 -4.90 105.19 111.55 3ixf n GLY 112 Ca 0.11 -0.01 -0.21 0.00 0.00 0.00 0.00 46.02 45.91 3ixf n GLY 112 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3ixf s GLN 113 N -2.00 2.69 -0.31 1.61 -0.21 -1.26 -5.01 119.66 115.17 3ixf s GLN 113 Ca 0.02 -1.32 -0.02 0.00 0.02 0.00 0.00 55.36 54.06 3ixf s GLN 113 Cb 0.01 -2.45 0.16 0.00 1.00 0.00 0.00 33.01 31.73 3ixf s GLN 113 CO 0.01 0.10 2.19 0.43 -2.12 0.00 0.00 175.29 175.91 3ixf n SER 114 N -1.35 6.37 -4.76 5.90 7.64 -1.26 -4.93 113.62 121.23 3ixf n SER 114 Ca -0.02 -3.03 -0.35 0.00 1.01 0.00 0.00 58.87 56.48 3ixf n SER 114 Cb 0.60 -1.10 0.04 0.00 -1.01 0.00 0.00 64.21 62.73 3ixf n SER 114 CO 0.00 0.00 0.00 -0.36 -3.01 0.00 0.00 175.04 171.67 3ixf s PHE 115 N -1.60 2.43 -1.18 1.43 0.40 -1.26 -4.77 117.98 113.43 3ixf s PHE 115 Ca 0.35 1.54 -0.11 0.00 -0.60 0.00 0.00 56.93 58.10 3ixf s PHE 115 Cb 0.25 -3.40 0.21 0.00 0.51 0.00 0.00 43.02 40.60 3ixf s PHE 115 CO -0.04 -2.07 1.39 -3.47 0.70 0.00 0.00 175.22 171.73 3ixf n ASP 116 N -1.80 5.38 0.06 1.36 -0.08 -1.26 -4.82 116.55 115.38 3ixf n ASP 116 Ca 0.13 -3.04 0.04 0.00 -1.51 0.00 0.00 54.79 50.40 3ixf n ASP 116 Cb 0.50 -1.48 0.43 0.00 2.34 0.00 0.00 41.12 42.91 3ixf n ASP 116 CO 0.00 0.00 0.00 0.28 0.12 0.00 0.00 177.20 177.60 3ixf h SER 117 N 6.73 0.36 -0.71 1.67 0.02 -1.94 -1.25 113.55 118.43 3ixf h SER 117 Ca 0.28 -0.03 0.06 0.00 -0.84 0.00 0.00 61.79 61.25 3ixf h SER 117 Cb 0.83 -0.09 -0.05 0.00 0.14 0.00 0.00 62.40 63.22 3ixf h SER 117 CO 1.22 0.34 0.41 1.56 -1.14 0.00 0.00 176.83 179.22 3ixf h GLN 118 N 0.41 0.75 -0.32 3.45 4.20 -1.98 -0.67 115.11 120.94 3ixf h GLN 118 Ca 0.10 -0.04 -0.12 0.00 0.06 0.00 0.00 58.65 58.64 3ixf h GLN 118 Cb 0.09 -0.17 -0.01 0.00 0.30 0.00 0.00 27.48 27.69 3ixf h GLN 118 CO -0.01 0.49 -0.31 0.77 -0.67 0.00 0.00 178.83 179.11 3ixf h SER 119 N 0.77 0.71 0.39 1.46 0.02 -1.65 -1.61 113.55 113.63 3ixf h SER 119 Ca 0.31 -0.28 -0.14 0.00 -0.84 0.00 0.00 61.79 60.84 3ixf h SER 119 Cb 0.16 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 62.49 3ixf h SER 119 CO -0.17 0.97 -0.58 -0.50 -1.14 0.00 0.00 176.83 175.41 3ixf h TRP 120 N 0.59 0.25 -0.48 3.45 4.06 -1.11 0.10 115.95 122.81 3ixf h TRP 120 Ca 0.07 -0.09 -0.02 0.00 2.06 0.00 0.00 58.89 60.91 3ixf h TRP 120 Cb 0.81 -0.05 -0.02 0.00 -1.00 0.00 0.00 29.16 28.90 3ixf h TRP 120 CO 0.04 0.73 0.24 0.22 -3.56 0.00 0.00 178.44 176.11 3ixf h ASP 121 N 0.15 0.63 -0.47 -3.49 3.58 -0.93 -0.72 116.42 115.17 3ixf h ASP 121 Ca -0.00 -0.12 -0.14 0.00 0.42 0.00 0.00 57.03 57.19 3ixf h ASP 121 Cb 1.06 -0.16 -0.01 0.00 1.72 0.00 0.00 39.33 41.94 3ixf h ASP 121 CO 0.09 0.58 -0.24 0.03 -2.88 0.00 0.00 179.24 176.82 3ixf h ARG 122 N 0.64 0.99 -0.32 0.28 2.47 -0.94 -1.89 114.38 115.60 3ixf h ARG 122 Ca 0.17 -0.44 0.04 0.00 -1.26 0.00 0.00 59.98 58.49 3ixf h ARG 122 Cb 0.11 -0.03 -0.04 0.00 -1.65 0.00 0.00 29.97 28.37 3ixf h ARG 122 CO -0.02 1.11 0.10 0.35 0.56 0.00 0.00 179.97 182.07 3ixf h PHE 123 N 0.85 0.18 -0.76 3.04 3.04 -0.65 0.14 116.94 122.78 3ixf h PHE 123 Ca 0.11 0.02 0.03 0.00 3.98 0.00 0.00 57.97 62.10 3ixf h PHE 123 Cb 0.82 -0.03 -0.05 0.00 2.56 0.00 0.00 35.95 39.25 3ixf h PHE 123 CO 0.05 0.07 0.49 0.78 -2.02 0.00 0.00 178.31 177.68 3ixf h GLY 124 N 0.23 1.10 1.04 2.40 0.00 -0.97 0.47 103.07 107.34 3ixf h GLY 124 Ca 0.15 -0.37 -0.10 0.00 0.00 0.00 0.00 47.33 47.00 3ixf h GLY 124 CO -0.16 0.32 -0.12 0.50 0.00 0.00 0.00 176.54 177.08 3ixf h LYS 125 N 0.95 0.90 0.00 4.80 1.79 -0.75 -1.21 116.57 123.04 3ixf h LYS 125 Ca 0.30 -0.35 -0.12 0.00 -2.18 0.00 0.00 60.65 58.31 3ixf h LYS 125 Cb 0.00 -0.05 -0.02 0.00 -1.58 0.00 0.00 32.23 30.59 3ixf h LYS 125 CO -0.11 1.00 -0.56 -0.91 -1.08 0.00 0.00 179.45 177.79 3ixf h ASN 126 N 0.74 0.00 -0.21 0.86 2.35 -0.44 -1.73 115.58 117.15 3ixf h ASN 126 Ca 0.12 0.00 -0.14 0.00 -0.55 0.00 0.00 56.30 55.73 3ixf h ASN 126 Cb 0.67 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.04 3ixf h ASN 126 CO 0.05 0.56 -0.41 0.25 -1.65 0.00 0.00 177.43 176.22 3ixf h LEU 127 N 0.00 0.72 -0.69 1.61 5.85 0.18 -1.43 115.31 121.54 3ixf h LEU 127 Ca -0.01 -0.55 0.06 0.00 0.84 0.00 0.00 57.88 58.23 3ixf h LEU 127 Cb 1.05 -0.21 -0.06 0.00 0.37 0.00 0.00 40.66 41.82 3ixf h LEU 127 CO 0.07 1.13 0.39 0.58 -0.34 0.00 0.00 178.44 180.27 3ixf h VAL 128 N 0.33 0.96 -0.12 1.05 2.07 -0.97 0.27 116.25 119.84 3ixf h VAL 128 Ca 0.01 -0.24 -0.13 0.00 0.82 0.00 0.00 66.70 67.16 3ixf h VAL 128 Cb 1.01 0.19 -0.01 0.00 -1.52 0.00 0.00 31.29 30.96 3ixf h VAL 128 CO 0.09 0.13 -0.48 0.77 0.02 0.00 0.00 177.57 178.10 3ixf h SER 129 N 0.71 0.34 -0.28 0.57 4.64 -1.22 -2.21 113.55 116.10 3ixf h SER 129 Ca 0.31 -0.16 -0.18 0.00 -0.47 0.00 0.00 61.79 61.29 3ixf h SER 129 Cb 0.21 -0.10 -0.00 0.00 -0.31 0.00 0.00 62.40 62.20 3ixf h SER 129 CO -0.19 0.77 -0.51 0.00 -0.87 0.00 0.00 176.83 176.03 3ixf h ALA 130 N 1.24 0.51 -0.92 5.18 0.00 -0.58 -1.13 119.26 123.56 3ixf h ALA 130 Ca 0.01 -0.50 0.03 0.00 0.00 0.00 0.00 54.91 54.45 3ixf h ALA 130 Cb 0.94 -0.09 -0.05 0.00 0.00 0.00 0.00 17.79 18.59 3ixf h ALA 130 CO 0.08 0.68 0.60 -0.07 0.00 0.00 0.00 179.25 180.54 3ixf h LEU 131 N 0.68 1.00 -0.41 0.00 3.38 -0.21 -0.12 115.31 119.63 3ixf h LEU 131 Ca 0.02 -0.01 -0.13 0.00 0.09 0.00 0.00 57.88 57.86 3ixf h LEU 131 Cb 1.11 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.62 3ixf h LEU 131 CO 0.11 0.69 -0.25 0.77 0.09 0.00 0.00 178.44 179.86 3ixf h SER 132 N 1.17 0.93 -0.76 -0.43 4.64 -1.20 -0.41 113.55 117.49 3ixf h SER 132 Ca 0.36 -0.42 0.11 0.00 -0.47 0.00 0.00 61.79 61.37 3ixf h SER 132 Cb -0.02 -0.26 -0.05 0.00 -0.31 0.00 0.00 62.40 61.76 3ixf h SER 132 CO -0.11 1.15 0.50 -1.28 -0.87 0.00 0.00 176.83 176.21 3ixf h SER 133 N 0.71 0.56 -0.13 4.97 0.87 -0.95 -1.22 113.55 118.36 3ixf h SER 133 Ca 0.08 0.02 0.00 0.00 -1.23 0.00 0.00 61.79 60.66 3ixf h SER 133 Cb 0.82 -0.10 0.00 0.00 -0.44 0.00 0.00 62.40 62.69 3ixf h SER 133 CO 0.07 0.32 0.00 0.00 -0.53 0.00 0.00 176.83 176.69 3ixf n ALA 134 N -2.47 2.53 0.00 6.23 0.00 -0.08 -4.92 120.51 121.80 3ixf n ALA 134 Ca 0.13 -0.38 0.00 0.00 0.00 0.00 0.00 53.44 53.19 3ixf n ALA 134 Cb 0.38 -1.13 0.00 0.00 0.00 0.00 0.00 19.45 18.70 3ixf n ALA 134 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3ixf n GLY 135 N 0.97 1.99 3.76 0.00 0.00 -0.46 -4.83 105.19 106.62 3ixf n GLY 135 Ca 0.14 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.75 3ixf n GLY 135 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 3ixf s MET 136 N -0.13 4.24 0.00 1.61 0.00 -0.21 -4.96 119.30 119.85 3ixf s MET 136 Ca 0.00 2.37 0.31 0.00 0.00 0.00 0.00 55.69 58.37 3ixf s MET 136 Cb 0.00 -3.06 1.88 0.00 0.00 0.00 0.00 34.83 33.65 3ixf s MET 136 CO 0.00 -0.41 2.20 1.63 0.00 0.00 0.00 175.02 178.44