#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 0.02 -0.67 1.61 3.57 -1.98 -0.71 116.94 118.78 3ixf h PHE 2 Ca 0.00 0.01 0.03 0.00 3.53 0.00 0.00 57.97 61.54 3ixf h PHE 2 Cb 0.00 0.02 -0.04 0.00 2.79 0.00 0.00 35.95 38.72 3ixf h PHE 2 CO 0.00 -0.01 0.41 0.87 -2.23 0.00 0.00 178.31 177.35 3ixf h LYS 3 N 0.09 0.78 -0.55 1.11 1.79 -2.00 -1.90 116.57 115.89 3ixf h LYS 3 Ca 0.10 -0.05 0.01 0.00 -2.18 0.00 0.00 60.65 58.53 3ixf h LYS 3 Cb 0.11 -0.18 -0.03 0.00 -1.58 0.00 0.00 32.23 30.55 3ixf h LYS 3 CO -0.15 0.52 0.35 0.37 -1.08 0.00 0.00 179.45 179.45 3ixf h GLN 4 N 0.81 0.68 -0.42 3.15 5.75 -1.94 -2.67 115.11 120.47 3ixf h GLN 4 Ca 0.27 -0.04 -0.00 0.00 -0.15 0.00 0.00 58.65 58.73 3ixf h GLN 4 Cb 0.03 -0.15 -0.02 0.00 1.07 0.00 0.00 27.48 28.40 3ixf h GLN 4 CO -0.11 0.45 0.25 -0.44 -2.65 0.00 0.00 178.83 176.33 3ixf h ASP 5 N 0.70 0.49 -0.86 -0.69 3.45 -0.39 0.18 116.42 119.29 3ixf h ASP 5 Ca 0.21 -0.02 -0.00 0.00 0.43 0.00 0.00 57.03 57.65 3ixf h ASP 5 Cb -0.03 -0.12 -0.04 0.00 -0.56 0.00 0.00 39.33 38.57 3ixf h ASP 5 CO -0.07 0.37 0.52 0.40 -1.57 0.00 0.00 179.24 178.90 3ixf h ILE 6 N 0.57 1.24 -0.33 0.35 2.04 -1.04 0.66 117.51 120.99 3ixf h ILE 6 Ca 0.15 -0.51 -0.16 0.00 1.00 0.00 0.00 64.86 65.34 3ixf h ILE 6 Cb -0.03 0.02 -0.01 0.00 -0.74 0.00 0.00 36.82 36.07 3ixf h ILE 6 CO -0.03 0.25 -0.41 0.00 0.00 0.00 0.00 178.15 177.96 3ixf h ALA 7 N 1.28 0.65 -0.34 1.87 0.00 -0.94 -0.75 119.26 121.03 3ixf h ALA 7 Ca 0.31 -0.46 0.03 0.00 0.00 0.00 0.00 54.91 54.79 3ixf h ALA 7 Cb -0.06 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 17.59 3ixf h ALA 7 CO -0.06 0.67 0.14 1.15 0.00 0.00 0.00 179.25 181.15 3ixf h THR 8 N 0.67 0.94 -0.43 0.00 2.02 -0.10 -0.84 112.91 115.17 3ixf h THR 8 Ca 0.05 -0.10 -0.10 0.00 0.77 0.00 0.00 66.41 67.03 3ixf h THR 8 Cb 0.98 0.61 -0.01 0.00 -1.74 0.00 0.00 68.15 67.99 3ixf h THR 8 CO 0.09 0.05 -0.12 -0.07 0.37 0.00 0.00 175.52 175.85 3ixf h LEU 9 N 0.30 0.84 -1.82 2.58 3.38 -0.74 -2.53 115.31 117.32 3ixf h LEU 9 Ca 0.15 -0.37 -0.03 0.00 0.09 0.00 0.00 57.88 57.72 3ixf h LEU 9 Cb 0.10 -0.23 -0.00 0.00 0.09 0.00 0.00 40.66 40.61 3ixf h LEU 9 CO -0.13 1.02 -0.15 0.03 0.09 0.00 0.00 178.44 179.30 3ixf h ARG 10 N 0.66 0.00 0.00 1.13 3.08 -0.86 -1.99 114.38 116.40 3ixf h ARG 10 Ca 0.11 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.16 3ixf h ARG 10 Cb 0.65 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.70 3ixf h ARG 10 CO 0.04 0.15 0.00 0.78 -1.07 0.00 0.00 179.97 179.87 3ixf h GLY 11 N 0.65 0.00 -5.22 0.04 0.00 -0.70 -3.24 103.07 94.60 3ixf h GLY 11 Ca -0.00 0.00 -0.31 0.00 0.00 0.00 0.00 47.33 47.02 3ixf h GLY 11 CO 0.02 0.00 -0.71 1.34 0.00 0.00 0.00 176.54 177.19 3ixf n ASP 12 N -2.88 -0.90 -0.10 0.19 2.03 -0.85 -5.03 116.55 109.00 3ixf n ASP 12 Ca -0.01 -3.06 -0.11 0.00 0.52 0.00 0.00 54.79 52.14 3ixf n ASP 12 Cb 0.19 0.72 -0.03 0.00 -0.72 0.00 0.00 41.12 41.28 3ixf n ASP 12 CO 0.00 0.00 0.00 0.25 -1.92 0.00 0.00 177.20 175.53 3ixf h LEU 13 N 2.74 0.51 -0.68 -2.67 6.46 -1.42 -1.83 115.31 118.42 3ixf h LEU 13 Ca -0.10 -0.29 0.00 0.00 -0.12 0.00 0.00 57.88 57.37 3ixf h LEU 13 Cb 1.14 -0.14 -0.03 0.00 -0.73 0.00 0.00 40.66 40.90 3ixf h LEU 13 CO 0.22 0.68 0.43 -0.09 -0.62 0.00 0.00 178.44 179.06 3ixf h ARG 14 N 0.33 0.91 0.07 1.25 2.43 -1.91 0.13 114.38 117.59 3ixf h ARG 14 Ca 0.09 -0.07 -0.00 0.00 -0.81 0.00 0.00 59.98 59.19 3ixf h ARG 14 Cb 0.40 -0.20 0.00 0.00 -0.42 0.00 0.00 29.97 29.75 3ixf h ARG 14 CO 0.01 0.62 -0.03 1.15 -1.51 0.00 0.00 179.97 180.21 3ixf h THR 15 N 0.92 1.12 -0.99 0.20 2.02 -1.89 -1.65 112.91 112.64 3ixf h THR 15 Ca 0.25 -0.66 0.01 0.00 0.77 0.00 0.00 66.41 66.78 3ixf h THR 15 Cb -0.07 1.55 -0.05 0.00 -1.74 0.00 0.00 68.15 67.85 3ixf h THR 15 CO -0.05 0.16 0.65 1.88 0.37 0.00 0.00 175.52 178.54 3ixf h TYR 16 N -0.38 1.25 -0.24 3.16 0.05 -1.26 -0.96 116.97 118.59 3ixf h TYR 16 Ca -0.01 0.03 -0.05 0.00 0.05 0.00 0.00 58.73 58.75 3ixf h TYR 16 Cb 0.34 -0.42 -0.01 0.00 1.01 0.00 0.00 36.73 37.65 3ixf h TYR 16 CO 0.02 0.79 -0.03 0.00 -1.05 0.00 0.00 178.16 177.90 3ixf h ALA 17 N 1.38 0.33 -0.47 3.88 0.00 -0.63 0.12 119.26 123.86 3ixf h ALA 17 Ca 0.36 -0.24 -0.02 0.00 0.00 0.00 0.00 54.91 55.01 3ixf h ALA 17 Cb -0.15 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.53 3ixf h ALA 17 CO -0.08 0.09 0.22 1.96 0.00 0.00 0.00 179.25 181.45 3ixf h GLN 18 N 0.20 0.68 -0.14 0.00 4.20 -1.22 -0.28 115.11 118.55 3ixf h GLN 18 Ca 0.06 -0.10 -0.15 0.00 0.06 0.00 0.00 58.65 58.52 3ixf h GLN 18 Cb 0.46 -0.12 -0.01 0.00 0.30 0.00 0.00 27.48 28.11 3ixf h GLN 18 CO 0.02 0.58 -0.56 -0.44 -0.67 0.00 0.00 178.83 177.75 3ixf h ASP 19 N 0.62 0.48 0.70 1.46 3.32 -0.98 0.50 116.42 122.51 3ixf h ASP 19 Ca 0.16 -0.26 -0.26 0.00 0.02 0.00 0.00 57.03 56.69 3ixf h ASP 19 Cb 0.12 -0.14 -0.00 0.00 0.22 0.00 0.00 39.33 39.53 3ixf h ASP 19 CO -0.02 0.94 -1.19 0.16 -1.72 0.00 0.00 179.24 177.41 3ixf h ILE 20 N 0.33 1.54 -0.67 0.35 -0.00 -0.71 -1.74 117.51 116.61 3ixf h ILE 20 Ca 0.00 -3.12 -0.03 0.00 -0.00 0.00 0.00 64.86 61.71 3ixf h ILE 20 Cb 1.08 2.92 -0.03 0.00 -0.00 0.00 0.00 36.82 40.79 3ixf h ILE 20 CO 0.10 0.91 0.30 0.15 -0.00 0.00 0.00 178.15 179.61 3ixf h PHE 21 N 0.06 0.97 -0.55 0.16 3.57 -0.91 -0.73 116.94 119.51 3ixf h PHE 21 Ca -0.11 -0.05 -0.06 0.00 3.53 0.00 0.00 57.97 61.28 3ixf h PHE 21 Cb 1.93 -0.30 -0.02 0.00 2.79 0.00 0.00 35.95 40.35 3ixf h PHE 21 CO 0.05 0.72 0.09 -0.07 -2.23 0.00 0.00 178.31 176.87 3ixf h LEU 22 N 0.96 0.87 -1.10 0.59 3.38 -0.89 0.03 115.31 119.15 3ixf h LEU 22 Ca 0.23 -0.26 -0.02 0.00 0.09 0.00 0.00 57.88 57.92 3ixf h LEU 22 Cb 0.13 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.62 3ixf h LEU 22 CO -0.03 0.91 0.36 0.00 0.09 0.00 0.00 178.44 179.78 3ixf h ALA 23 N 0.99 1.30 -0.09 1.53 0.00 -0.72 0.19 119.26 122.47 3ixf h ALA 23 Ca 0.17 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 3ixf h ALA 23 Cb 0.41 -0.29 -0.00 0.00 0.00 0.00 0.00 17.79 17.91 3ixf h ALA 23 CO 0.01 0.55 0.02 0.35 0.00 0.00 0.00 179.25 180.18 3ixf h PHE 24 N 1.00 0.16 -0.27 0.00 3.57 -0.63 -0.17 116.94 120.60 3ixf h PHE 24 Ca 0.25 -0.02 -0.07 0.00 3.53 0.00 0.00 57.97 61.66 3ixf h PHE 24 Cb 0.06 -0.04 -0.02 0.00 2.79 0.00 0.00 35.95 38.75 3ixf h PHE 24 CO 0.01 0.35 -0.15 -0.07 -2.23 0.00 0.00 178.31 176.22 3ixf h LEU 25 N -0.08 0.44 -0.08 0.59 3.38 -0.60 -1.02 115.31 117.94 3ixf h LEU 25 Ca 0.03 -0.12 -0.16 0.00 0.09 0.00 0.00 57.88 57.72 3ixf h LEU 25 Cb 0.28 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 40.89 3ixf h LEU 25 CO 0.00 0.61 -0.75 0.78 0.09 0.00 0.00 178.44 179.17 3ixf h ASN 26 N 0.42 0.00 0.86 -0.43 2.35 -0.57 -2.92 115.58 115.29 3ixf h ASN 26 Ca 0.08 0.00 -0.19 0.00 -0.55 0.00 0.00 56.30 55.64 3ixf h ASN 26 Cb 0.50 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.85 3ixf h ASN 26 CO 0.03 0.75 -0.89 0.50 -1.65 0.00 0.00 177.43 176.17 3ixf h LYS 27 N 0.00 0.02 -2.27 0.81 3.64 -0.70 -3.37 116.57 114.69 3ixf h LYS 27 Ca -0.01 -0.03 -0.59 0.00 -1.27 0.00 0.00 60.65 58.76 3ixf h LYS 27 Cb 1.54 0.01 -0.40 0.00 -0.41 0.00 0.00 32.23 32.97 3ixf h LYS 27 CO 0.10 0.90 -0.82 0.66 -2.27 0.00 0.00 179.45 178.01 3ixf n TYR 28 N -3.50 1.56 0.28 1.91 4.01 -0.41 -4.97 117.16 116.04 3ixf n TYR 28 Ca -0.01 -3.85 0.13 0.00 -0.16 0.00 0.00 57.90 54.01 3ixf n TYR 28 Cb 0.85 -0.38 0.83 0.00 -0.31 0.00 0.00 39.34 40.32 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 4.48 0.00 0.00 -0.72 0.13 -1.70 0.11 132.00 134.30 3ixf h PRO 29 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 3ixf h PRO 29 Cb 0.78 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.91 3ixf h PRO 29 CO 0.62 0.01 0.00 -0.44 -0.23 0.00 0.00 178.00 177.96 3ixf h ASP 30 N 0.00 0.00 0.00 1.44 3.32 -1.93 -2.07 116.42 117.17 3ixf h ASP 30 Ca -0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 3ixf h ASP 30 Cb 0.02 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.57 3ixf h ASP 30 CO 0.00 0.00 0.02 -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 -1.10 -1.43 114.58 120.00 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 0.27 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.92 3ixf h GLU 31 CO 0.00 0.00 0.00 1.63 -1.16 0.00 0.00 179.01 179.48 3ixf n LYS 32 N -2.72 0.17 0.32 2.33 5.02 -0.78 -1.73 118.16 120.78 3ixf n LYS 32 Ca -0.02 0.16 0.20 0.00 -2.02 0.00 0.00 58.31 56.63 3ixf n LYS 32 Cb 0.08 -1.50 1.09 0.00 -0.02 0.00 0.00 35.03 34.68 3ixf n LYS 32 CO 0.00 0.00 0.00 0.07 -0.52 0.00 0.00 177.40 176.95 3ixf h ARG 33 N 0.00 0.00 -0.01 1.97 0.11 -1.49 -0.29 114.38 114.68 3ixf h ARG 33 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 3ixf h ARG 33 Cb 0.16 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.24 3ixf h ARG 33 CO 0.00 0.00 -0.42 0.09 0.10 0.00 0.00 179.97 179.74 3ixf n ASN 34 N -3.37 1.00 -3.18 0.08 3.02 -0.70 -4.49 115.26 107.62 3ixf n ASN 34 Ca -0.03 -0.80 -0.22 0.00 -0.03 0.00 0.00 54.58 53.50 3ixf n ASN 34 Cb 0.09 0.29 -0.06 0.00 -0.61 0.00 0.00 39.78 39.49 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 -0.89 -1.09 0.28 3.10 3.01 -0.13 -4.99 117.46 116.75 3ixf n PHE 35 Ca 0.09 -3.14 0.17 0.00 1.01 0.00 0.00 57.45 55.58 3ixf n PHE 35 Cb 0.36 0.16 0.76 0.00 -0.01 0.00 0.00 39.48 40.75 3ixf n PHE 35 CO 0.00 0.00 0.00 1.57 1.01 0.00 0.00 176.76 179.34 3ixf h LYS 36 N 4.56 0.00 0.00 -1.08 2.10 -1.76 -1.22 116.57 119.17 3ixf h LYS 36 Ca 0.11 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.76 3ixf h LYS 36 Cb 0.92 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.25 3ixf h LYS 36 CO 0.39 0.04 0.00 0.09 -2.00 0.00 0.00 179.45 177.97 3ixf n ASN 37 N -3.18 0.00 -0.68 7.07 3.02 -1.26 -3.23 115.26 117.00 3ixf n ASN 37 Ca -0.00 0.24 0.11 0.00 -0.03 0.00 0.00 54.58 54.90 3ixf n ASN 37 Cb 0.27 -0.40 0.04 0.00 -0.61 0.00 0.00 39.78 39.08 3ixf n ASN 37 CO 0.00 0.00 0.00 -1.22 -2.62 0.00 0.00 177.26 173.42 3ixf n TYR 38 N -1.40 0.00 -1.97 3.10 4.01 -0.46 -4.94 117.16 115.50 3ixf n TYR 38 Ca 0.09 0.00 -0.40 0.00 -0.16 0.00 0.00 57.90 57.43 3ixf n TYR 38 Cb 0.25 0.00 -0.00 0.00 -0.31 0.00 0.00 39.34 39.28 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 -2.24 2.42 -0.84 -0.72 1.01 -1.20 -3.51 120.40 115.32 3ixf s VAL 39 Ca 0.22 0.40 0.00 0.00 0.00 0.00 0.00 61.98 62.60 3ixf s VAL 39 Cb 0.19 -3.24 0.00 0.00 0.00 0.00 0.00 36.38 33.33 3ixf s VAL 39 CO 0.45 0.07 0.00 0.61 0.00 0.00 0.00 175.10 176.23 3ixf n GLY 40 N 0.64 0.43 3.12 4.51 0.00 -1.26 -5.02 105.19 107.61 3ixf n GLY 40 Ca 0.03 -0.56 -0.25 0.00 0.00 0.00 0.00 46.02 45.24 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 -3.76 1.56 0.81 1.61 -0.14 -1.23 -5.14 119.74 113.46 3ixf s LYS 41 Ca 0.00 -0.56 -0.11 0.00 -1.36 0.00 0.00 55.97 53.94 3ixf s LYS 41 Cb 0.00 -1.40 0.08 0.00 -1.68 0.00 0.00 37.83 34.83 3ixf s LYS 41 CO 0.00 0.24 1.09 -1.54 -0.76 0.00 0.00 175.35 174.39 3ixf s SER 42 N -0.02 4.31 0.26 2.83 1.04 -1.26 -4.85 113.70 116.02 3ixf s SER 42 Ca -0.02 1.38 -0.03 0.00 0.48 0.00 0.00 55.95 57.76 3ixf s SER 42 Cb -0.10 -2.11 0.40 0.00 0.10 0.00 0.00 66.02 64.31 3ixf s SER 42 CO 0.01 -2.09 1.87 0.44 0.98 0.00 0.00 173.24 174.45 3ixf h ASP 43 N -1.17 1.00 -0.00 7.02 3.32 -1.99 -0.76 116.42 123.83 3ixf h ASP 43 Ca -0.47 0.01 -0.10 0.00 0.02 0.00 0.00 57.03 56.49 3ixf h ASP 43 Cb 1.27 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 40.60 3ixf h ASP 43 CO 0.58 0.63 -0.28 1.56 -1.72 0.00 0.00 179.24 180.01 3ixf h GLN 44 N 1.13 0.43 -0.37 3.56 1.08 -1.98 -1.28 115.11 117.69 3ixf h GLN 44 Ca 0.43 -0.17 -0.13 0.00 -1.45 0.00 0.00 58.65 57.33 3ixf h GLN 44 Cb 0.18 -0.02 -0.01 0.00 -0.05 0.00 0.00 27.48 27.58 3ixf h GLN 44 CO -0.18 0.67 -0.28 0.93 -0.95 0.00 0.00 178.83 179.02 3ixf h GLU 45 N 0.38 0.77 -0.22 1.46 5.08 -1.67 -2.97 114.58 117.42 3ixf h GLU 45 Ca 0.05 -0.34 -0.08 0.00 -1.00 0.00 0.00 59.36 57.99 3ixf h GLU 45 Cb 0.68 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.90 3ixf h GLU 45 CO 0.05 0.96 -0.22 -0.07 -1.00 0.00 0.00 179.01 178.73 3ixf h LEU 46 N 0.66 0.39 -0.46 1.33 3.38 -0.67 -1.70 115.31 118.24 3ixf h LEU 46 Ca 0.08 -0.12 0.00 0.00 0.09 0.00 0.00 57.88 57.93 3ixf h LEU 46 Cb 0.80 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.45 3ixf h LEU 46 CO 0.07 0.62 0.00 0.29 0.09 0.00 0.00 178.44 179.51 3ixf n LYS 47 N -4.15 0.11 -0.33 1.13 5.02 -0.53 -1.46 118.16 117.94 3ixf n LYS 47 Ca -0.00 0.39 0.08 0.00 -2.02 0.00 0.00 58.31 56.75 3ixf n LYS 47 Cb 0.37 -1.72 0.20 0.00 -0.02 0.00 0.00 35.03 33.86 3ixf n LYS 47 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 3ixf n SER 48 N -1.92 2.98 -4.47 4.39 2.88 -0.66 -4.91 113.62 111.91 3ixf n SER 48 Ca 0.02 -3.18 -0.37 0.00 -1.33 0.00 0.00 58.87 54.01 3ixf n SER 48 Cb 0.17 -0.51 -0.12 0.00 -0.75 0.00 0.00 64.21 63.01 3ixf n SER 48 CO 0.00 0.00 0.00 -0.04 -1.23 0.00 0.00 175.04 173.77 3ixf s MET 49 N -2.92 3.62 0.22 -1.46 -1.94 -0.53 -5.01 119.30 111.27 3ixf s MET 49 Ca 0.38 -0.52 -0.08 0.00 -1.71 0.00 0.00 55.69 53.76 3ixf s MET 49 Cb 0.32 -3.46 0.31 0.00 2.01 0.00 0.00 34.83 34.02 3ixf s MET 49 CO 0.05 -0.25 1.76 0.00 -0.01 0.00 0.00 175.02 176.57 3ixf h ALA 50 N 8.29 0.89 -0.66 3.03 0.00 -1.92 -1.50 119.26 127.39 3ixf h ALA 50 Ca -0.36 0.07 0.03 0.00 0.00 0.00 0.00 54.91 54.65 3ixf h ALA 50 Cb 1.17 -0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.91 3ixf h ALA 50 CO 0.58 -0.11 0.40 0.87 0.00 0.00 0.00 179.25 180.99 3ixf h LYS 51 N 0.51 0.76 -0.21 0.00 1.57 -1.95 -1.37 116.57 115.89 3ixf h LYS 51 Ca 0.33 -0.05 0.03 0.00 -1.87 0.00 0.00 60.65 59.09 3ixf h LYS 51 Cb 0.37 -0.17 -0.03 0.00 0.08 0.00 0.00 32.23 32.48 3ixf h LYS 51 CO -0.28 0.50 0.03 0.35 -0.57 0.00 0.00 179.45 179.48 3ixf h PHE 52 N 0.78 0.05 -0.21 -1.35 3.57 -1.55 0.29 116.94 118.52 3ixf h PHE 52 Ca 0.27 0.01 -0.09 0.00 3.53 0.00 0.00 57.97 61.69 3ixf h PHE 52 Cb 0.05 0.01 -0.00 0.00 2.79 0.00 0.00 35.95 38.80 3ixf h PHE 52 CO -0.05 0.01 -0.22 0.78 -2.23 0.00 0.00 178.31 176.59 3ixf h GLY 53 N 0.11 0.57 0.78 2.40 0.00 -1.31 -1.60 103.07 104.01 3ixf h GLY 53 Ca 0.10 -0.59 -0.09 0.00 0.00 0.00 0.00 47.33 46.74 3ixf h GLY 53 CO -0.14 0.53 -0.26 -0.55 0.00 0.00 0.00 176.54 176.13 3ixf h ASP 54 N 0.20 0.47 -0.53 0.19 3.32 -1.19 -1.10 116.42 117.78 3ixf h ASP 54 Ca 0.03 -0.55 -0.07 0.00 0.02 0.00 0.00 57.03 56.46 3ixf h ASP 54 Cb 0.78 -0.14 -0.02 0.00 0.22 0.00 0.00 39.33 40.17 3ixf h ASP 54 CO 0.05 0.93 0.06 0.45 -1.72 0.00 0.00 179.24 179.01 3ixf h HIS 55 N 0.03 0.96 -0.45 4.55 3.86 -1.02 -1.82 115.15 121.27 3ixf h HIS 55 Ca 0.01 -0.15 -0.12 0.00 -1.16 0.00 0.00 60.37 58.95 3ixf h HIS 55 Cb 0.85 -0.26 -0.01 0.00 1.06 0.00 0.00 27.41 29.04 3ixf h HIS 55 CO 0.10 0.87 -0.20 1.79 0.86 0.00 0.00 177.93 181.35 3ixf h THR 56 N 0.78 1.27 -0.49 2.45 1.35 -1.26 0.36 112.91 117.37 3ixf h THR 56 Ca 0.16 -1.34 -0.00 0.00 -0.55 0.00 0.00 66.41 64.67 3ixf h THR 56 Cb 0.45 1.14 -0.02 0.00 -1.73 0.00 0.00 68.15 67.98 3ixf h THR 56 CO 0.02 0.46 0.30 -0.08 -0.25 0.00 0.00 175.52 175.96 3ixf h GLU 57 N 0.78 0.67 -0.83 4.72 4.81 -1.11 -1.88 114.58 121.74 3ixf h GLU 57 Ca 0.11 -0.06 -0.01 0.00 -0.13 0.00 0.00 59.36 59.27 3ixf h GLU 57 Cb 0.75 -0.14 -0.04 0.00 0.63 0.00 0.00 28.75 29.95 3ixf h GLU 57 CO 0.06 0.49 0.47 0.87 -0.73 0.00 0.00 179.01 180.17 3ixf h LYS 58 N 0.66 1.14 -0.17 1.92 1.57 -0.53 0.31 116.57 121.47 3ixf h LYS 58 Ca 0.18 -0.12 0.02 0.00 -1.87 0.00 0.00 60.65 58.86 3ixf h LYS 58 Cb -0.01 -0.23 -0.02 0.00 0.08 0.00 0.00 32.23 32.05 3ixf h LYS 58 CO -0.03 0.82 0.03 0.28 -0.57 0.00 0.00 179.45 179.98 3ixf h VAL 59 N 1.16 0.92 -0.00 0.50 2.07 -0.56 -2.26 116.25 118.08 3ixf h VAL 59 Ca 0.30 -0.03 -0.13 0.00 0.82 0.00 0.00 66.70 67.65 3ixf h VAL 59 Cb -0.00 0.82 -0.02 0.00 -1.52 0.00 0.00 31.29 30.56 3ixf h VAL 59 CO -0.05 0.02 -0.62 -0.26 0.02 0.00 0.00 177.57 176.67 3ixf h PHE 60 N 0.10 0.00 -0.36 1.57 0.04 -0.87 -0.41 116.94 117.01 3ixf h PHE 60 Ca 0.07 -0.00 0.02 0.00 2.80 0.00 0.00 57.97 60.87 3ixf h PHE 60 Cb 0.07 -0.00 -0.03 0.00 2.20 0.00 0.00 35.95 38.19 3ixf h PHE 60 CO -0.13 0.63 0.19 -0.91 -0.60 0.00 0.00 178.31 177.48 3ixf h ASN 61 N 0.00 0.28 -0.15 2.17 2.35 -0.22 -0.12 115.58 119.89 3ixf h ASN 61 Ca -0.01 0.02 -0.21 0.00 -0.55 0.00 0.00 56.30 55.55 3ixf h ASN 61 Cb 1.10 -0.04 0.01 0.00 0.05 0.00 0.00 38.32 39.44 3ixf h ASN 61 CO 0.08 0.20 -0.73 0.25 -1.65 0.00 0.00 177.43 175.59 3ixf h LEU 62 N 0.38 0.92 -0.86 1.61 5.85 -1.23 -2.66 115.31 119.32 3ixf h LEU 62 Ca 0.15 -0.58 0.10 0.00 0.84 0.00 0.00 57.88 58.40 3ixf h LEU 62 Cb 0.05 -0.27 -0.08 0.00 0.37 0.00 0.00 40.66 40.74 3ixf h LEU 62 CO -0.10 1.38 0.50 -0.03 -0.34 0.00 0.00 178.44 179.85 3ixf h MET 63 N 0.55 0.79 -0.09 1.25 4.05 -0.80 0.45 114.93 121.14 3ixf h MET 63 Ca -0.04 -0.05 -0.13 0.00 -0.28 0.00 0.00 59.70 59.21 3ixf h MET 63 Cb 1.35 -0.18 -0.01 0.00 -0.80 0.00 0.00 31.60 31.96 3ixf h MET 63 CO 0.15 0.53 -0.50 0.52 0.23 0.00 0.00 176.91 177.83 3ixf h MET 64 N 0.82 0.23 -0.51 0.39 2.86 -0.91 -0.02 114.93 117.79 3ixf h MET 64 Ca 0.42 -0.13 -0.05 0.00 -2.06 0.00 0.00 59.70 57.87 3ixf h MET 64 Cb 0.41 0.01 -0.02 0.00 0.06 0.00 0.00 31.60 32.06 3ixf h MET 64 CO -0.26 0.69 0.11 0.93 1.06 0.00 0.00 176.91 179.43 3ixf h GLU 65 N 0.19 0.82 -0.69 1.72 5.08 -0.89 0.15 114.58 120.97 3ixf h GLU 65 Ca 0.01 -0.21 -0.01 0.00 -1.00 0.00 0.00 59.36 58.15 3ixf h GLU 65 Cb 0.95 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 30.07 3ixf h GLU 65 CO 0.08 0.80 0.37 0.28 -1.00 0.00 0.00 179.01 179.54 3ixf h VAL 66 N 0.71 1.21 -0.48 3.13 2.07 -0.60 -0.39 116.25 121.90 3ixf h VAL 66 Ca 0.16 -0.54 -0.06 0.00 0.82 0.00 0.00 66.70 67.08 3ixf h VAL 66 Cb 0.36 0.32 -0.02 0.00 -1.52 0.00 0.00 31.29 30.43 3ixf h VAL 66 CO 0.00 0.23 0.07 0.00 0.02 0.00 0.00 177.57 177.90 3ixf h ALA 67 N 1.19 0.64 -0.65 1.67 0.00 -0.73 -2.42 119.26 118.95 3ixf h ALA 67 Ca 0.24 -0.23 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 3ixf h ALA 67 Cb 0.04 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.62 3ixf h ALA 67 CO -0.04 0.37 0.38 0.22 0.00 0.00 0.00 179.25 180.18 3ixf h ASP 68 N 0.67 0.78 0.78 0.00 1.82 -0.28 -2.46 116.42 117.72 3ixf h ASP 68 Ca 0.15 -0.05 0.00 0.00 -0.39 0.00 0.00 57.03 56.74 3ixf h ASP 68 Cb 0.40 -0.20 0.00 0.00 0.68 0.00 0.00 39.33 40.21 3ixf h ASP 68 CO 0.01 0.61 -0.08 0.54 -1.61 0.00 0.00 179.24 178.71 3ixf n ARG 69 N -4.40 0.16 -1.29 0.28 1.74 -0.19 -4.89 116.66 108.06 3ixf n ARG 69 Ca 0.06 -0.03 -0.31 0.00 -0.77 0.00 0.00 57.85 56.81 3ixf n ARG 69 Cb 0.08 -1.50 0.09 0.00 -1.02 0.00 0.00 32.46 30.11 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 -2.86 2.18 -0.14 7.54 0.00 -0.93 -4.51 121.76 123.04 3ixf s ALA 70 Ca 0.18 0.17 0.02 0.00 0.00 0.00 0.00 51.96 52.34 3ixf s ALA 70 Cb 0.19 -3.24 0.01 0.00 0.00 0.00 0.00 23.12 20.08 3ixf s ALA 70 CO 0.53 -1.81 -0.22 0.99 0.00 0.00 0.00 175.76 175.26 3ixf s THR 71 N -2.93 2.08 -1.59 0.00 2.01 -0.54 -4.70 115.64 109.97 3ixf s THR 71 Ca 0.61 -0.97 -0.09 0.00 0.31 0.00 0.00 61.69 61.55 3ixf s THR 71 Cb -0.17 -1.83 0.08 0.00 0.01 0.00 0.00 72.50 70.59 3ixf s THR 71 CO 0.56 0.55 0.52 0.47 -0.69 0.00 0.00 174.62 176.03 3ixf n ASP 72 N 4.10 -1.48 -1.00 3.53 9.92 -1.26 -0.53 116.55 129.83 3ixf n ASP 72 Ca -0.20 -1.07 -0.13 0.00 -0.53 0.00 0.00 54.79 52.86 3ixf n ASP 72 Cb 0.51 -2.62 -0.06 0.00 -0.64 0.00 0.00 41.12 38.32 3ixf n ASP 72 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 3ixf s VAL 74 N -2.41 3.72 0.74 0.00 1.01 0.31 -4.17 120.40 119.60 3ixf s VAL 74 Ca 0.00 -0.81 -0.11 0.00 0.00 0.00 0.00 61.98 61.05 3ixf s VAL 74 Cb 0.00 -2.94 0.04 0.00 0.00 0.00 0.00 36.38 33.48 3ixf s VAL 74 CO 0.00 0.07 1.09 -2.16 0.00 0.00 0.00 175.10 174.10 3ixf s PRO 75 N 1.45 2.49 0.52 2.72 0.04 -1.26 -1.47 135.00 139.49 3ixf s PRO 75 Ca 0.02 1.15 -0.22 0.00 0.04 0.00 0.00 61.00 61.98 3ixf s PRO 75 Cb -0.17 -1.93 -0.06 0.00 0.04 0.00 0.00 34.50 32.38 3ixf s PRO 75 CO 0.01 -1.46 1.34 -0.51 0.04 0.00 0.00 177.00 176.42 3ixf s LEU 76 N -5.68 3.91 0.37 -3.56 1.43 -1.26 -4.91 118.68 108.97 3ixf s LEU 76 Ca 0.61 2.71 0.06 0.00 -1.03 0.00 0.00 54.13 56.49 3ixf s LEU 76 Cb -0.17 -4.23 0.71 0.00 0.03 0.00 0.00 46.19 42.54 3ixf s LEU 76 CO 0.54 -1.42 1.94 0.00 0.23 0.00 0.00 176.35 177.63 3ixf h ALA 77 N 1.66 1.50 -0.38 4.21 0.00 -1.97 -1.76 119.26 122.52 3ixf h ALA 77 Ca -0.51 -0.15 -0.04 0.00 0.00 0.00 0.00 54.91 54.21 3ixf h ALA 77 Cb 1.29 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.92 3ixf h ALA 77 CO 0.58 0.37 0.05 0.66 0.00 0.00 0.00 179.25 180.91 3ixf h SER 78 N 0.47 0.53 -0.25 0.00 4.64 -1.99 0.52 113.55 117.47 3ixf h SER 78 Ca 0.11 -0.09 -0.14 0.00 -0.47 0.00 0.00 61.79 61.20 3ixf h SER 78 Cb 0.21 -0.14 -0.00 0.00 -0.31 0.00 0.00 62.40 62.16 3ixf h SER 78 CO -0.00 0.57 -0.39 0.44 -0.87 0.00 0.00 176.83 176.57 3ixf h ASP 79 N 0.55 0.78 -0.60 4.97 3.45 -1.72 -1.63 116.42 122.22 3ixf h ASP 79 Ca 0.12 -0.52 -0.01 0.00 0.43 0.00 0.00 57.03 57.06 3ixf h ASP 79 Cb 0.29 -0.22 -0.03 0.00 -0.56 0.00 0.00 39.33 38.80 3ixf h ASP 79 CO 0.00 1.15 0.35 0.00 -1.57 0.00 0.00 179.24 179.17 3ixf h ALA 80 N 0.65 0.76 -0.34 3.45 0.00 -0.91 -1.99 119.26 120.88 3ixf h ALA 80 Ca 0.02 -0.08 0.06 0.00 0.00 0.00 0.00 54.91 54.91 3ixf h ALA 80 Cb 0.99 -0.24 -0.05 0.00 0.00 0.00 0.00 17.79 18.48 3ixf h ALA 80 CO 0.09 0.25 0.00 1.03 0.00 0.00 0.00 179.25 180.63 3ixf h SER 81 N 0.81 -0.13 -0.86 0.00 0.87 -0.81 -1.26 113.55 112.16 3ixf h SER 81 Ca 0.21 0.08 0.15 0.00 -1.23 0.00 0.00 61.79 61.00 3ixf h SER 81 Cb -0.00 0.14 -0.10 0.00 -0.44 0.00 0.00 62.40 62.00 3ixf h SER 81 CO -0.04 -0.03 0.45 0.74 -0.53 0.00 0.00 176.83 177.42 3ixf h THR 82 N 0.10 0.72 -0.01 2.23 2.02 -0.96 0.24 112.91 117.25 3ixf h THR 82 Ca 0.16 -0.22 -0.16 0.00 0.77 0.00 0.00 66.41 66.97 3ixf h THR 82 Cb 0.22 0.04 -0.02 0.00 -1.74 0.00 0.00 68.15 66.65 3ixf h THR 82 CO -0.27 0.11 -0.74 -0.07 0.37 0.00 0.00 175.52 174.92 3ixf h LEU 83 N 0.63 0.13 -0.37 2.58 3.38 -0.71 -1.85 115.31 119.09 3ixf h LEU 83 Ca 0.48 -0.09 -0.17 0.00 0.09 0.00 0.00 57.88 58.18 3ixf h LEU 83 Cb 0.68 -0.04 -0.00 0.00 0.09 0.00 0.00 40.66 41.39 3ixf h LEU 83 CO -0.37 0.82 -0.48 0.58 0.09 0.00 0.00 178.44 179.08 3ixf h VAL 84 N 0.07 1.28 0.00 1.22 2.07 -0.16 -3.30 116.25 117.42 3ixf h VAL 84 Ca -0.02 -1.67 0.00 0.00 0.82 0.00 0.00 66.70 65.84 3ixf h VAL 84 Cb 1.30 1.54 0.00 0.00 -1.52 0.00 0.00 31.29 32.61 3ixf h VAL 84 CO 0.10 0.55 -0.46 0.00 0.02 0.00 0.00 177.57 177.78 3ixf n GLN 85 N -4.02 0.17 -1.71 1.57 1.13 -0.03 -4.72 117.38 109.77 3ixf n GLN 85 Ca -0.03 0.06 -0.43 0.00 -1.94 0.00 0.00 57.00 54.66 3ixf n GLN 85 Cb 0.59 -1.62 -0.03 0.00 0.11 0.00 0.00 30.24 29.29 3ixf n GLN 85 CO 0.00 0.00 0.00 -1.33 -1.44 0.00 0.00 177.06 174.29 3ixf n MET 86 N -1.88 2.53 -0.36 -1.09 2.81 -0.72 -4.87 117.12 113.55 3ixf n MET 86 Ca 0.05 0.91 0.08 0.00 -1.81 0.00 0.00 57.70 56.93 3ixf n MET 86 Cb 0.40 -2.71 0.25 0.00 -0.71 0.00 0.00 33.22 30.45 3ixf n MET 86 CO 0.00 0.00 0.00 -0.22 1.51 0.00 0.00 175.97 177.26 3ixf h LYS 87 N 5.97 0.93 0.00 0.03 3.64 -1.92 -0.17 116.57 125.05 3ixf h LYS 87 Ca -0.44 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 58.88 3ixf h LYS 87 Cb 1.23 -0.21 0.00 0.00 -0.41 0.00 0.00 32.23 32.84 3ixf h LYS 87 CO 0.89 0.62 0.00 1.96 -2.27 0.00 0.00 179.45 180.65 3ixf h GLN 88 N 0.96 0.00 -0.49 1.90 7.50 -1.97 -2.30 115.11 120.72 3ixf h GLN 88 Ca 0.51 0.00 0.00 0.00 0.50 0.00 0.00 58.65 59.66 3ixf h GLN 88 Cb 0.56 0.00 0.00 0.00 0.05 0.00 0.00 27.48 28.09 3ixf h GLN 88 CO -0.29 0.00 0.00 0.72 -1.50 0.00 0.00 178.83 177.76 3ixf n HIS 89 N -2.60 0.74 -0.29 2.96 8.25 -0.08 -4.72 115.22 119.47 3ixf n HIS 89 Ca -0.01 -0.53 0.07 0.00 -0.26 0.00 0.00 57.72 56.99 3ixf n HIS 89 Cb 0.12 -0.06 0.23 0.00 1.12 0.00 0.00 29.99 31.40 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 2.88 0.46 -0.40 0.41 4.64 -1.34 -2.22 113.55 117.98 3ixf h SER 90 Ca 0.00 0.10 -0.09 0.00 -0.47 0.00 0.00 61.79 61.34 3ixf h SER 90 Cb 0.92 0.04 -0.05 0.00 -0.31 0.00 0.00 62.40 62.99 3ixf h SER 90 CO 0.03 0.18 0.11 0.61 -0.87 0.00 0.00 176.83 176.89 3ixf n GLY 91 N -1.33 2.66 3.61 -0.77 0.00 -1.26 -4.96 105.19 103.15 3ixf n GLY 91 Ca 0.17 -0.56 -0.29 0.00 0.00 0.00 0.00 46.02 45.34 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 -1.67 3.17 0.39 0.99 1.43 -0.84 -5.12 118.68 117.04 3ixf s LEU 92 Ca 0.32 -0.35 0.08 0.00 -1.03 0.00 0.00 54.13 53.14 3ixf s LEU 92 Cb 0.25 -1.93 -0.07 0.00 0.03 0.00 0.00 46.19 44.47 3ixf s LEU 92 CO 0.08 0.16 -0.00 0.28 0.23 0.00 0.00 176.35 177.10 3ixf s THR 93 N -1.33 2.13 0.46 5.49 -1.32 -1.26 -4.49 115.64 115.31 3ixf s THR 93 Ca 0.23 -2.02 0.24 0.00 -1.21 0.00 0.00 61.69 58.93 3ixf s THR 93 Cb -0.11 -2.90 0.27 0.00 -1.51 0.00 0.00 72.50 68.25 3ixf s THR 93 CO 0.15 -0.06 2.08 0.71 -2.21 0.00 0.00 174.62 175.29 3ixf h THR 94 N 1.81 0.74 -0.87 5.08 1.35 -1.87 -2.27 112.91 116.88 3ixf h THR 94 Ca -0.43 -0.46 0.19 0.00 -0.55 0.00 0.00 66.41 65.15 3ixf h THR 94 Cb 1.24 1.28 -0.06 0.00 -1.73 0.00 0.00 68.15 68.88 3ixf h THR 94 CO 0.77 0.11 0.58 1.23 -0.25 0.00 0.00 175.52 177.96 3ixf h GLY 95 N 0.60 0.87 0.98 5.82 0.00 -1.96 -0.60 103.07 108.79 3ixf h GLY 95 Ca -0.00 -0.20 -0.01 0.00 0.00 0.00 0.00 47.33 47.12 3ixf h GLY 95 CO 0.02 0.02 0.29 3.43 0.00 0.00 0.00 176.54 180.29 3ixf h ASN 96 N 0.44 0.69 -0.31 0.19 4.21 -1.83 -1.84 115.58 117.14 3ixf h ASN 96 Ca 0.45 -0.10 -0.18 0.00 1.21 0.00 0.00 56.30 57.68 3ixf h ASN 96 Cb 1.06 -0.18 -0.00 0.00 -1.12 0.00 0.00 38.32 38.08 3ixf h ASN 96 CO -0.17 0.60 -0.50 -0.26 -1.29 0.00 0.00 177.43 175.81 3ixf h PHE 97 N 0.73 1.10 -0.48 1.19 0.04 -1.33 -2.14 116.94 116.04 3ixf h PHE 97 Ca 0.19 -0.37 0.10 0.00 2.80 0.00 0.00 57.97 60.69 3ixf h PHE 97 Cb 0.07 -0.21 -0.09 0.00 2.20 0.00 0.00 35.95 37.91 3ixf h PHE 97 CO -0.01 1.20 -0.14 1.49 -0.60 0.00 0.00 178.31 180.25 3ixf h GLU 98 N 0.70 -0.02 -0.09 1.51 4.22 -0.99 -1.54 114.58 118.36 3ixf h GLU 98 Ca 0.03 0.00 -0.16 0.00 0.08 0.00 0.00 59.36 59.32 3ixf h GLU 98 Cb 1.10 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 30.34 3ixf h GLU 98 CO 0.11 -0.01 -0.62 0.87 -2.18 0.00 0.00 179.01 177.18 3ixf h LYS 99 N -0.02 0.32 -0.40 1.92 1.57 -1.27 -1.49 116.57 117.19 3ixf h LYS 99 Ca 0.23 -0.22 -0.01 0.00 -1.87 0.00 0.00 60.65 58.78 3ixf h LYS 99 Cb 0.38 0.04 -0.02 0.00 0.08 0.00 0.00 32.23 32.70 3ixf h LYS 99 CO -0.51 0.84 0.21 1.25 -0.57 0.00 0.00 179.45 180.67 3ixf h LEU 100 N 0.23 0.51 -1.12 2.94 5.85 -0.90 -1.59 115.31 121.24 3ixf h LEU 100 Ca -0.01 -0.10 -0.09 0.00 0.84 0.00 0.00 57.88 58.52 3ixf h LEU 100 Cb 1.15 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 42.03 3ixf h LEU 100 CO 0.10 0.47 -0.40 -0.26 -0.34 0.00 0.00 178.44 178.01 3ixf h PHE 101 N 0.52 0.09 -0.30 1.25 -1.00 -0.99 -0.38 116.94 116.13 3ixf h PHE 101 Ca 0.14 -0.02 0.03 0.00 2.81 0.00 0.00 57.97 60.93 3ixf h PHE 101 Cb 0.07 -0.02 -0.03 0.00 3.61 0.00 0.00 35.95 39.58 3ixf h PHE 101 CO -0.02 0.47 0.10 0.28 -1.61 0.00 0.00 178.31 177.53 3ixf h VAL 102 N 0.06 0.92 -0.54 -0.55 2.07 -1.03 -0.35 116.25 116.84 3ixf h VAL 102 Ca 0.00 -0.08 -0.12 0.00 0.82 0.00 0.00 66.70 67.33 3ixf h VAL 102 Cb 0.74 0.67 -0.02 0.00 -1.52 0.00 0.00 31.29 31.16 3ixf h VAL 102 CO 0.06 0.04 -0.12 0.00 0.02 0.00 0.00 177.57 177.57 3ixf h ALA 103 N 1.19 0.77 -0.51 1.67 0.00 -0.91 -0.81 119.26 120.66 3ixf h ALA 103 Ca 0.13 -0.36 -0.04 0.00 0.00 0.00 0.00 54.91 54.64 3ixf h ALA 103 Cb 0.10 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 3ixf h ALA 103 CO -0.14 0.67 0.16 1.25 0.00 0.00 0.00 179.25 181.19 3ixf h LEU 104 N 0.91 0.74 -0.55 0.00 6.46 -0.84 0.26 115.31 122.29 3ixf h LEU 104 Ca 0.14 -0.21 -0.05 0.00 -0.12 0.00 0.00 57.88 57.64 3ixf h LEU 104 Cb 0.69 -0.20 -0.02 0.00 -0.73 0.00 0.00 40.66 40.40 3ixf h LEU 104 CO 0.05 0.75 0.16 0.58 -0.62 0.00 0.00 178.44 179.36 3ixf h VAL 105 N 0.70 1.24 -0.74 1.05 2.07 -0.92 -0.32 116.25 119.32 3ixf h VAL 105 Ca 0.16 -0.83 -0.06 0.00 0.82 0.00 0.00 66.70 66.79 3ixf h VAL 105 Cb 0.28 0.73 -0.03 0.00 -1.52 0.00 0.00 31.29 30.75 3ixf h VAL 105 CO -0.00 0.31 0.21 -0.08 0.02 0.00 0.00 177.57 178.02 3ixf h GLU 106 N 0.77 1.16 -0.63 1.57 4.81 -0.98 -1.10 114.58 120.18 3ixf h GLU 106 Ca 0.18 -0.26 -0.00 0.00 -0.13 0.00 0.00 59.36 59.14 3ixf h GLU 106 Cb 0.31 -0.16 -0.03 0.00 0.63 0.00 0.00 28.75 29.49 3ixf h GLU 106 CO -0.00 1.00 0.39 -0.92 -0.73 0.00 0.00 179.01 178.75 3ixf h TYR 107 N 1.11 0.82 -0.50 0.92 3.20 -0.65 -0.96 116.97 120.92 3ixf h TYR 107 Ca 0.24 0.01 0.01 0.00 3.14 0.00 0.00 58.73 62.12 3ixf h TYR 107 Cb 0.34 -0.27 -0.03 0.00 1.54 0.00 0.00 36.73 38.31 3ixf h TYR 107 CO 0.03 0.54 0.32 0.52 -1.64 0.00 0.00 178.16 177.93 3ixf h MET 108 N 0.86 0.64 -0.30 1.82 2.86 -0.47 -1.76 114.93 118.57 3ixf h MET 108 Ca 0.23 -0.04 -0.09 0.00 -2.06 0.00 0.00 59.70 57.74 3ixf h MET 108 Cb -0.05 -0.14 -0.02 0.00 0.06 0.00 0.00 31.60 31.45 3ixf h MET 108 CO -0.05 0.42 -0.18 0.00 1.06 0.00 0.00 176.91 178.17 3ixf h ARG 109 N 0.66 0.54 0.00 1.72 3.08 -0.98 -2.69 114.38 116.71 3ixf h ARG 109 Ca 0.18 -0.18 0.00 0.00 0.07 0.00 0.00 59.98 60.06 3ixf h ARG 109 Cb -0.06 -0.04 0.00 0.00 0.08 0.00 0.00 29.97 29.94 3ixf h ARG 109 CO -0.05 0.69 0.00 0.00 -1.07 0.00 0.00 179.97 179.55 3ixf h ALA 110 N 1.33 1.00 -2.34 0.04 0.00 -0.76 -3.47 119.26 115.05 3ixf h ALA 110 Ca 0.08 0.00 -0.49 0.00 0.00 0.00 0.00 54.91 54.50 3ixf h ALA 110 Cb 0.59 0.00 0.13 0.00 0.00 0.00 0.00 17.79 18.51 3ixf h ALA 110 CO 0.04 0.00 0.29 0.45 0.00 0.00 0.00 179.25 180.03 3ixf s SER 111 N -4.62 4.01 -0.37 0.00 0.15 -0.70 -4.97 113.70 107.21 3ixf s SER 111 Ca 0.10 1.54 0.03 0.00 0.70 0.00 0.00 55.95 58.32 3ixf s SER 111 Cb 0.12 -2.24 0.55 0.00 -1.71 0.00 0.00 66.02 62.74 3ixf s SER 111 CO 0.59 -2.31 1.76 0.61 1.20 0.00 0.00 173.24 175.10 3ixf n GLY 112 N -1.38 4.08 3.26 9.45 0.00 -1.26 -4.85 105.19 114.49 3ixf n GLY 112 Ca 0.07 -0.91 -0.31 0.00 0.00 0.00 0.00 46.02 44.87 3ixf n GLY 112 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3ixf s GLN 113 N -2.73 2.54 -0.21 1.61 2.00 -1.26 -5.10 119.66 116.51 3ixf s GLN 113 Ca 0.47 -0.90 -0.03 0.00 -2.00 0.00 0.00 55.36 52.90 3ixf s GLN 113 Cb 0.40 -2.15 -0.08 0.00 0.80 0.00 0.00 33.01 31.98 3ixf s GLN 113 CO 0.09 0.38 1.68 0.45 -0.50 0.00 0.00 175.29 177.39 3ixf n SER 114 N 2.96 2.40 -4.84 6.67 2.88 -1.26 -4.95 113.62 117.49 3ixf n SER 114 Ca -0.17 -1.99 -0.32 0.00 -1.33 0.00 0.00 58.87 55.06 3ixf n SER 114 Cb 0.52 -0.66 -0.01 0.00 -0.75 0.00 0.00 64.21 63.32 3ixf n SER 114 CO 0.00 0.00 0.00 -0.36 -1.23 0.00 0.00 175.04 173.45 3ixf s PHE 115 N 2.86 3.34 -1.19 0.66 0.40 -1.26 -4.87 117.98 117.92 3ixf s PHE 115 Ca 0.25 1.44 -0.15 0.00 -0.60 0.00 0.00 56.93 57.87 3ixf s PHE 115 Cb 0.10 -2.84 0.16 0.00 0.51 0.00 0.00 43.02 40.95 3ixf s PHE 115 CO -0.01 -0.70 1.44 0.34 0.70 0.00 0.00 175.22 176.99 3ixf s ASP 116 N -3.32 7.00 0.39 1.36 3.68 -1.26 -4.83 116.67 119.70 3ixf s ASP 116 Ca 0.59 -2.84 0.09 0.00 2.13 0.00 0.00 52.55 52.52 3ixf s ASP 116 Cb -0.12 -2.42 0.79 0.00 -1.45 0.00 0.00 42.92 39.72 3ixf s ASP 116 CO 0.40 -0.82 1.93 0.28 0.13 0.00 0.00 175.17 177.09 3ixf h SER 117 N 7.37 0.26 -0.76 -0.34 0.02 -1.94 -1.52 113.55 116.66 3ixf h SER 117 Ca 0.31 -0.05 -0.02 0.00 -0.84 0.00 0.00 61.79 61.20 3ixf h SER 117 Cb 0.89 -0.07 -0.04 0.00 0.14 0.00 0.00 62.40 63.32 3ixf h SER 117 CO 1.26 0.38 0.40 1.56 -1.14 0.00 0.00 176.83 179.29 3ixf h GLN 118 N 0.27 1.07 -0.29 3.45 4.20 -1.98 -0.98 115.11 120.86 3ixf h GLN 118 Ca 0.06 -0.13 -0.16 0.00 0.06 0.00 0.00 58.65 58.48 3ixf h GLN 118 Cb 0.32 -0.21 -0.01 0.00 0.30 0.00 0.00 27.48 27.89 3ixf h GLN 118 CO 0.02 0.80 -0.46 0.77 -0.67 0.00 0.00 178.83 179.29 3ixf h SER 119 N 1.08 0.82 -0.07 1.46 0.02 -1.69 -1.84 113.55 113.32 3ixf h SER 119 Ca 0.27 -0.40 -0.08 0.00 -0.84 0.00 0.00 61.79 60.74 3ixf h SER 119 Cb 0.05 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.34 3ixf h SER 119 CO -0.04 1.15 -0.20 -0.50 -1.14 0.00 0.00 176.83 176.10 3ixf h TRP 120 N 0.60 0.51 -0.38 3.45 4.06 -1.20 0.12 115.95 123.12 3ixf h TRP 120 Ca 0.04 -0.09 -0.05 0.00 2.06 0.00 0.00 58.89 60.84 3ixf h TRP 120 Cb 1.02 -0.13 -0.01 0.00 -1.00 0.00 0.00 29.16 29.04 3ixf h TRP 120 CO 0.05 0.64 0.04 0.22 -3.56 0.00 0.00 178.44 175.83 3ixf h ASP 121 N 0.42 0.62 -0.49 -3.49 3.58 -0.93 0.06 116.42 116.19 3ixf h ASP 121 Ca 0.07 -0.28 -0.01 0.00 0.42 0.00 0.00 57.03 57.23 3ixf h ASP 121 Cb 0.59 -0.16 -0.02 0.00 1.72 0.00 0.00 39.33 41.45 3ixf h ASP 121 CO 0.04 0.74 0.28 0.03 -2.88 0.00 0.00 179.24 177.46 3ixf h ARG 122 N 0.47 0.67 -0.47 0.28 2.47 -1.12 -1.91 114.38 114.76 3ixf h ARG 122 Ca 0.11 -0.07 0.04 0.00 -1.26 0.00 0.00 59.98 58.80 3ixf h ARG 122 Cb 0.40 -0.14 -0.04 0.00 -1.65 0.00 0.00 29.97 28.55 3ixf h ARG 122 CO 0.01 0.50 0.24 0.35 0.56 0.00 0.00 179.97 181.63 3ixf h PHE 123 N 0.65 0.44 -0.67 3.04 3.04 -0.45 0.12 116.94 123.11 3ixf h PHE 123 Ca 0.17 0.02 0.10 0.00 3.98 0.00 0.00 57.97 62.24 3ixf h PHE 123 Cb 0.02 -0.13 -0.07 0.00 2.56 0.00 0.00 35.95 38.33 3ixf h PHE 123 CO -0.02 0.22 0.30 0.78 -2.02 0.00 0.00 178.31 177.56 3ixf h GLY 124 N 0.47 0.98 0.89 2.40 0.00 -0.65 0.23 103.07 107.38 3ixf h GLY 124 Ca 0.21 -0.17 -0.04 0.00 0.00 0.00 0.00 47.33 47.32 3ixf h GLY 124 CO -0.15 0.01 0.02 0.50 0.00 0.00 0.00 176.54 176.93 3ixf h LYS 125 N 0.51 0.53 -0.01 4.80 1.57 -0.87 -1.33 116.57 121.77 3ixf h LYS 125 Ca 0.34 -0.16 -0.12 0.00 -1.87 0.00 0.00 60.65 58.84 3ixf h LYS 125 Cb 0.39 -0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.63 3ixf h LYS 125 CO -0.29 0.66 -0.56 -0.91 -0.57 0.00 0.00 179.45 177.77 3ixf h ASN 126 N 0.34 0.04 -0.25 0.86 2.35 -0.51 -0.54 115.58 117.86 3ixf h ASN 126 Ca 0.09 -0.02 -0.04 0.00 -0.55 0.00 0.00 56.30 55.78 3ixf h ASN 126 Cb 0.40 -0.01 -0.01 0.00 0.05 0.00 0.00 38.32 38.75 3ixf h ASN 126 CO 0.01 0.59 -0.01 0.25 -1.65 0.00 0.00 177.43 176.63 3ixf h LEU 127 N 0.03 0.44 -0.81 1.61 5.85 -0.41 -0.64 115.31 121.38 3ixf h LEU 127 Ca -0.00 -0.31 0.02 0.00 0.84 0.00 0.00 57.88 58.42 3ixf h LEU 127 Cb 1.00 -0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.87 3ixf h LEU 127 CO 0.08 0.65 0.53 0.58 -0.34 0.00 0.00 178.44 179.94 3ixf h VAL 128 N 0.23 1.18 -0.40 1.05 2.07 -0.91 0.13 116.25 119.59 3ixf h VAL 128 Ca 0.07 -0.37 0.07 0.00 0.82 0.00 0.00 66.70 67.30 3ixf h VAL 128 Cb 0.43 0.01 -0.06 0.00 -1.52 0.00 0.00 31.29 30.15 3ixf h VAL 128 CO 0.01 0.20 0.00 0.28 0.02 0.00 0.00 177.57 178.08 3ixf h SER 129 N 1.07 -0.16 0.05 0.57 0.02 -0.87 -0.85 113.55 113.38 3ixf h SER 129 Ca 0.31 0.09 -0.15 0.00 -0.84 0.00 0.00 61.79 61.20 3ixf h SER 129 Cb -0.08 0.16 -0.01 0.00 0.14 0.00 0.00 62.40 62.61 3ixf h SER 129 CO -0.08 -0.04 -0.49 0.00 -1.14 0.00 0.00 176.83 175.07 3ixf h ALA 130 N 1.35 0.79 -0.32 3.77 0.00 -0.35 -1.10 119.26 123.41 3ixf h ALA 130 Ca 0.20 -0.48 -0.01 0.00 0.00 0.00 0.00 54.91 54.62 3ixf h ALA 130 Cb 0.28 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 3ixf h ALA 130 CO -0.33 0.67 0.16 -0.07 0.00 0.00 0.00 179.25 179.69 3ixf h LEU 131 N 0.40 0.40 -0.81 0.00 3.38 -0.42 -0.73 115.31 117.53 3ixf h LEU 131 Ca 0.02 -0.10 -0.02 0.00 0.09 0.00 0.00 57.88 57.87 3ixf h LEU 131 Cb 1.01 -0.10 -0.04 0.00 0.09 0.00 0.00 40.66 41.62 3ixf h LEU 131 CO 0.09 0.39 0.45 0.28 0.09 0.00 0.00 178.44 179.74 3ixf h SER 132 N 0.38 1.01 0.27 -0.43 0.02 -0.97 -0.72 113.55 113.11 3ixf h SER 132 Ca 0.11 -0.10 -0.07 0.00 -0.84 0.00 0.00 61.79 60.89 3ixf h SER 132 Cb 0.09 -0.26 -0.01 0.00 0.14 0.00 0.00 62.40 62.36 3ixf h SER 132 CO -0.02 0.81 -0.31 0.28 -1.14 0.00 0.00 176.83 176.45 3ixf h SER 133 N 1.12 0.07 -0.03 3.07 0.02 -0.90 -2.05 113.55 114.86 3ixf h SER 133 Ca 0.28 -0.02 0.00 0.00 -0.84 0.00 0.00 61.79 61.21 3ixf h SER 133 Cb 0.03 -0.02 0.00 0.00 0.14 0.00 0.00 62.40 62.55 3ixf h SER 133 CO -0.05 0.38 0.00 0.00 -1.14 0.00 0.00 176.83 176.03 3ixf n ALA 134 N -2.48 2.61 0.00 3.77 0.00 -0.31 -4.90 120.51 119.20 3ixf n ALA 134 Ca -0.02 -0.33 0.00 0.00 0.00 0.00 0.00 53.44 53.09 3ixf n ALA 134 Cb 0.37 -1.30 0.00 0.00 0.00 0.00 0.00 19.45 18.52 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 1.07 1.14 3.75 0.00 0.00 -0.77 -4.91 105.19 105.47 3ixf n GLY 135 Ca 0.20 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.81 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 -0.70 4.45 0.00 1.61 0.00 -0.33 -5.00 119.30 119.33 3ixf s MET 136 Ca 0.00 2.03 0.31 0.00 0.00 0.00 0.00 55.69 58.03 3ixf s MET 136 Cb 0.00 -3.16 1.86 0.00 0.00 0.00 0.00 34.83 33.53 3ixf s MET 136 CO 0.00 -0.11 2.19 1.17 0.00 0.00 0.00 175.02 178.27