#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pux n MET 2 N 0.00 2.50 -3.15 0.03 2.00 -1.26 -5.14 117.12 112.10 1pux n MET 2 Ca 0.00 0.00 0.05 0.00 0.00 0.00 0.00 57.70 57.75 1pux n MET 2 Cb 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 33.22 33.22 1pux n MET 2 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 175.97 175.17 1pux s ASN 3 N -0.46 -0.86 -0.30 7.83 0.01 -1.26 -5.12 114.94 114.78 1pux s ASN 3 Ca 0.00 0.17 -0.25 0.00 -0.71 0.00 0.00 52.86 52.06 1pux s ASN 3 Cb 0.00 1.57 0.19 0.00 0.41 0.00 0.00 41.25 43.43 1pux s ASN 3 CO 0.00 -0.16 1.46 -0.70 -1.51 0.00 0.00 177.10 176.19 1pux s GLU 4 N 2.91 0.03 0.07 -0.60 2.12 -1.26 -5.11 118.70 116.86 1pux s GLU 4 Ca 0.18 0.04 -0.01 0.00 0.36 0.00 0.00 54.97 55.54 1pux s GLU 4 Cb -0.06 0.02 -0.04 0.00 0.26 0.00 0.00 34.13 34.31 1pux s GLU 4 CO -0.22 -0.00 -0.00 0.15 -0.54 0.00 0.00 175.26 174.64 1pux s LYS 5 N -0.11 0.68 0.03 4.30 -0.14 -1.26 -3.47 119.74 119.77 1pux s LYS 5 Ca 0.08 -1.26 -0.27 0.00 -1.36 0.00 0.00 55.97 53.16 1pux s LYS 5 Cb -0.05 0.22 0.09 0.00 -1.68 0.00 0.00 37.83 36.42 1pux s LYS 5 CO -0.15 -0.15 0.77 0.42 -0.76 0.00 0.00 175.35 175.48 1pux s ILE 6 N -3.94 0.00 0.03 2.17 1.01 -1.20 -1.81 121.20 117.44 1pux s ILE 6 Ca 0.10 0.00 0.03 0.00 0.00 0.00 0.00 60.65 60.79 1pux s ILE 6 Cb 0.08 -1.00 -0.02 0.00 0.01 0.00 0.00 42.46 41.53 1pux s ILE 6 CO -0.08 0.00 -0.10 -0.22 0.00 0.00 0.00 174.94 174.54 1pux s LEU 7 N -2.24 2.14 -0.27 2.97 2.96 0.11 -2.89 118.68 121.46 1pux s LEU 7 Ca 0.01 -0.37 0.01 0.00 -0.22 0.00 0.00 54.13 53.56 1pux s LEU 7 Cb -0.01 -0.41 0.08 0.00 0.50 0.00 0.00 46.19 46.35 1pux s LEU 7 CO -0.07 -0.01 -0.00 -0.63 -1.32 0.00 0.00 176.35 174.32 1pux s ILE 8 N -0.76 1.55 -0.18 6.68 1.01 0.73 0.02 121.20 130.25 1pux s ILE 8 Ca -0.01 -1.47 -0.06 0.00 0.00 0.00 0.00 60.65 59.11 1pux s ILE 8 Cb -0.07 -1.94 -0.03 0.00 0.01 0.00 0.00 42.46 40.43 1pux s ILE 8 CO 0.01 -0.31 0.02 -0.69 0.00 0.00 0.00 174.94 173.97 1pux s VAL 9 N 1.34 4.38 0.10 2.92 1.01 0.55 -1.63 120.40 129.07 1pux s VAL 9 Ca 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 61.98 61.81 1pux s VAL 9 Cb -0.19 -2.96 0.00 0.00 0.00 0.00 0.00 36.38 33.23 1pux s VAL 9 CO -0.10 0.46 0.00 0.47 0.00 0.00 0.00 175.10 175.93 1pux n ASP 10 N 3.70 -3.31 0.00 3.32 8.00 -1.00 -3.34 116.55 123.91 1pux n ASP 10 Ca -0.17 0.47 0.00 0.00 0.71 0.00 0.00 54.79 55.80 1pux n ASP 10 Cb 0.52 -1.54 0.00 0.00 -0.02 0.00 0.00 41.12 40.09 1pux n ASP 10 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1pux n ASP 11 N -4.18 -3.59 -4.62 -2.24 2.03 -1.26 -4.63 116.55 98.05 1pux n ASP 11 Ca 0.00 0.00 -0.43 0.00 0.52 0.00 0.00 54.79 54.88 1pux n ASP 11 Cb 0.20 -1.94 -0.02 0.00 -0.72 0.00 0.00 41.12 38.64 1pux n ASP 11 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1pux s GLN 12 N -0.95 3.75 0.00 -0.67 -2.07 -1.26 -4.57 119.66 113.88 1pux s GLN 12 Ca 0.00 1.14 0.02 0.00 -1.82 0.00 0.00 55.36 54.70 1pux s GLN 12 Cb 0.00 -3.96 0.03 0.00 -1.09 0.00 0.00 33.01 27.99 1pux s GLN 12 CO 0.00 -1.34 0.92 0.98 -1.32 0.00 0.00 175.29 174.53 1pux n TYR 13 N 8.25 0.00 0.00 9.60 4.19 -1.26 -4.95 117.16 132.99 1pux n TYR 13 Ca 0.16 -0.40 0.00 0.00 3.31 0.00 0.00 57.90 60.97 1pux n TYR 13 Cb 0.47 0.41 0.00 0.00 0.49 0.00 0.00 39.34 40.71 1pux n TYR 13 CO 0.00 0.00 0.00 0.41 0.91 0.00 0.00 176.86 178.18 1pux n GLY 14 N 0.03 0.57 0.13 2.98 0.00 -1.26 -4.93 105.19 102.71 1pux n GLY 14 Ca -0.20 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.63 1pux n GLY 14 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1pux n ILE 15 N -1.32 1.74 -0.29 -0.61 -0.00 -1.26 -3.53 119.36 114.07 1pux n ILE 15 Ca 0.00 -0.68 0.11 0.00 -0.00 0.00 0.00 62.75 62.17 1pux n ILE 15 Cb 0.00 -1.57 0.34 0.00 -0.00 0.00 0.00 39.64 38.41 1pux n ILE 15 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 176.55 176.63 1pux h ARG 16 N 0.05 0.75 -0.24 0.38 0.11 -1.92 -0.22 114.38 113.30 1pux h ARG 16 Ca -0.41 -0.05 -0.11 0.00 0.10 0.00 0.00 59.98 59.52 1pux h ARG 16 Cb 2.03 -0.17 -0.00 0.00 1.11 0.00 0.00 29.97 32.94 1pux h ARG 16 CO 0.08 0.50 -0.28 0.82 0.10 0.00 0.00 179.97 181.19 1pux h ILE 17 N 0.77 1.32 -0.66 0.08 2.04 -1.98 -0.41 117.51 118.68 1pux h ILE 17 Ca 0.46 -1.46 0.08 0.00 1.00 0.00 0.00 64.86 64.94 1pux h ILE 17 Cb 0.65 1.72 -0.11 0.00 -0.74 0.00 0.00 36.82 38.34 1pux h ILE 17 CO -0.22 0.46 -0.49 0.25 0.00 0.00 0.00 178.15 178.14 1pux h LEU 18 N 0.31 -1.72 -1.12 1.44 5.85 -1.09 1.47 115.31 120.45 1pux h LEU 18 Ca 0.03 0.27 -0.03 0.00 0.84 0.00 0.00 57.88 58.99 1pux h LEU 18 Cb 0.85 0.76 -0.00 0.00 0.37 0.00 0.00 40.66 42.64 1pux h LEU 18 CO 0.07 -0.33 -0.13 0.17 -0.34 0.00 0.00 178.44 177.88 1pux h LEU 19 N -0.20 0.00 0.60 2.25 -0.00 -1.47 -3.17 115.31 113.32 1pux h LEU 19 Ca 0.17 0.00 -0.03 0.00 -0.00 0.00 0.00 57.88 58.02 1pux h LEU 19 Cb 0.54 0.00 0.01 0.00 -0.00 0.00 0.00 40.66 41.21 1pux h LEU 19 CO -0.74 0.13 -0.29 -1.13 -0.00 0.00 0.00 178.44 176.41 1pux h ASN 20 N 0.00 -0.68 -0.22 0.17 -1.24 0.31 -1.20 115.58 112.72 1pux h ASN 20 Ca -0.00 -0.02 0.06 0.00 0.71 0.00 0.00 56.30 57.05 1pux h ASN 20 Cb 0.70 0.18 -0.01 0.00 0.73 0.00 0.00 38.32 39.92 1pux h ASN 20 CO 0.02 -0.30 0.55 -0.08 -1.29 0.00 0.00 177.43 176.33 1pux h GLU 21 N -1.13 0.00 0.06 6.67 4.81 0.15 1.85 114.58 126.98 1pux h GLU 21 Ca -0.08 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.14 1pux h GLU 21 Cb 0.66 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.04 1pux h GLU 21 CO 0.14 0.00 -0.03 0.28 -0.73 0.00 0.00 179.01 178.67 1pux h VAL 22 N 0.00 0.00 -0.32 0.32 2.07 -1.45 -1.70 116.25 115.17 1pux h VAL 22 Ca 0.10 -0.80 -0.06 0.00 0.82 0.00 0.00 66.70 66.76 1pux h VAL 22 Cb 1.21 0.00 -0.02 0.00 -1.52 0.00 0.00 31.29 30.96 1pux h VAL 22 CO -0.00 0.00 -0.07 -0.26 0.02 0.00 0.00 177.57 177.26 1pux h PHE 23 N -0.88 0.55 -0.20 1.57 0.04 0.13 -2.29 116.94 115.86 1pux h PHE 23 Ca -0.01 -0.07 -0.14 0.00 2.80 0.00 0.00 57.97 60.55 1pux h PHE 23 Cb 0.06 -0.15 -0.01 0.00 2.20 0.00 0.00 35.95 38.05 1pux h PHE 23 CO 0.00 0.59 -0.45 -0.97 -0.60 0.00 0.00 178.31 176.88 1pux h ASN 24 N 0.49 0.53 -0.18 2.17 -1.24 0.26 -2.17 115.58 115.45 1pux h ASN 24 Ca 0.10 -0.25 0.05 0.00 0.71 0.00 0.00 56.30 56.91 1pux h ASN 24 Cb 0.43 -0.15 -0.01 0.00 0.73 0.00 0.00 38.32 39.32 1pux h ASN 24 CO 0.02 0.91 0.46 0.11 -1.29 0.00 0.00 177.43 177.64 1pux h LYS 25 N 0.40 0.00 0.00 6.67 1.57 -0.69 1.42 116.57 125.94 1pux h LYS 25 Ca 0.03 0.00 -0.08 0.00 -1.87 0.00 0.00 60.65 58.73 1pux h LYS 25 Cb 0.94 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.24 1pux h LYS 25 CO 0.08 0.00 -1.72 0.39 -0.57 0.00 0.00 179.45 177.64 1pux n GLU 26 N -3.14 0.64 0.00 3.15 -0.58 -0.92 -4.97 120.64 114.83 1pux n GLU 26 Ca 0.02 -0.03 0.00 0.00 -0.42 0.00 0.00 57.16 56.73 1pux n GLU 26 Cb 0.56 -1.64 0.00 0.00 -0.57 0.00 0.00 31.44 29.79 1pux n GLU 26 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1pux n GLY 27 N 1.33 1.09 3.75 0.62 0.00 0.49 -4.79 105.19 107.68 1pux n GLY 27 Ca -0.08 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.58 1pux n GLY 27 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1pux s TYR 28 N -2.00 2.39 -0.46 1.61 2.02 -0.86 -4.96 117.35 115.08 1pux s TYR 28 Ca 0.00 1.50 -0.22 0.00 -0.37 0.00 0.00 57.07 57.99 1pux s TYR 28 Cb 0.00 -3.51 0.03 0.00 -0.40 0.00 0.00 41.96 38.08 1pux s TYR 28 CO 0.00 -2.27 0.71 -1.14 -1.57 0.00 0.00 175.55 171.28 1pux s GLN 29 N -3.26 3.29 -0.04 -0.62 0.74 -1.23 -4.52 119.66 114.02 1pux s GLN 29 Ca 0.77 -0.37 0.05 0.00 0.05 0.00 0.00 55.36 55.86 1pux s GLN 29 Cb -0.31 -3.98 -0.02 0.00 1.10 0.00 0.00 33.01 29.79 1pux s GLN 29 CO 0.35 -1.13 -0.20 0.95 -0.55 0.00 0.00 175.29 174.71 1pux s THR 30 N 3.05 2.57 0.26 -0.34 -4.23 -1.26 -3.28 115.64 112.41 1pux s THR 30 Ca 0.24 -0.90 0.06 0.00 -1.18 0.00 0.00 61.69 59.91 1pux s THR 30 Cb -0.14 -1.96 -0.06 0.00 1.34 0.00 0.00 72.50 71.68 1pux s THR 30 CO 0.19 0.58 -0.06 0.12 -0.54 0.00 0.00 174.62 174.91 1pux s PHE 31 N -0.57 1.85 0.17 3.99 5.36 -1.14 -5.01 117.98 122.63 1pux s PHE 31 Ca 0.08 -0.73 0.10 0.00 -0.96 0.00 0.00 56.93 55.43 1pux s PHE 31 Cb -0.11 -1.04 -0.04 0.00 -0.34 0.00 0.00 43.02 41.49 1pux s PHE 31 CO 0.01 0.23 -0.23 -0.65 -1.46 0.00 0.00 175.22 173.12 1pux s GLN 32 N -3.74 1.42 0.24 10.12 -0.21 -1.26 -0.19 119.66 126.03 1pux s GLN 32 Ca 0.28 -1.45 0.02 0.00 0.02 0.00 0.00 55.36 54.24 1pux s GLN 32 Cb 0.04 -1.70 -0.05 0.00 1.00 0.00 0.00 33.01 32.30 1pux s GLN 32 CO 0.11 0.37 0.05 0.00 -2.12 0.00 0.00 175.29 173.69 1pux s ALA 33 N -1.64 1.72 -0.33 6.09 0.00 -0.65 -4.94 121.76 122.00 1pux s ALA 33 Ca 0.18 -1.80 0.13 0.00 0.00 0.00 0.00 51.96 50.47 1pux s ALA 33 Cb -0.08 0.77 0.46 0.00 0.00 0.00 0.00 23.12 24.27 1pux s ALA 33 CO 0.08 -0.36 1.08 0.00 0.00 0.00 0.00 175.76 176.55 1pux n ALA 34 N -0.42 3.99 0.00 0.00 0.00 -1.26 -2.37 120.51 120.44 1pux n ALA 34 Ca -0.03 -3.50 0.00 0.00 0.00 0.00 0.00 53.44 49.92 1pux n ALA 34 Cb 0.65 -0.70 0.00 0.00 0.00 0.00 0.00 19.45 19.40 1pux n ALA 34 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1pux n ASN 35 N -0.42 0.00 -0.08 0.00 3.02 -1.26 -4.93 115.26 111.58 1pux n ASN 35 Ca 0.23 0.00 -0.16 0.00 -0.03 0.00 0.00 54.58 54.62 1pux n ASN 35 Cb 0.80 0.00 -0.13 0.00 -0.61 0.00 0.00 39.78 39.85 1pux n ASN 35 CO 0.00 0.00 0.00 1.23 -2.62 0.00 0.00 177.26 175.87 1pux h GLY 36 N 0.00 0.01 0.73 7.41 0.00 -1.97 -3.23 103.07 106.01 1pux h GLY 36 Ca 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 47.33 47.31 1pux h GLY 36 CO 0.00 0.01 -0.28 -2.00 0.00 0.00 0.00 176.54 174.27 1pux h LEU 37 N -0.99 -0.75 -1.86 3.11 6.46 -1.95 0.31 115.31 119.64 1pux h LEU 37 Ca -0.11 0.06 0.25 0.00 -0.12 0.00 0.00 57.88 57.96 1pux h LEU 37 Cb 1.10 0.25 -0.03 0.00 -0.73 0.00 0.00 40.66 41.25 1pux h LEU 37 CO -0.06 -0.42 0.73 1.56 -0.62 0.00 0.00 178.44 179.64 1pux h GLN 38 N -0.63 0.00 0.01 1.25 4.20 -1.92 1.50 115.11 119.53 1pux h GLN 38 Ca -0.02 0.00 -0.26 0.00 0.06 0.00 0.00 58.65 58.43 1pux h GLN 38 Cb 0.56 0.00 -0.04 0.00 0.30 0.00 0.00 27.48 28.30 1pux h GLN 38 CO -0.03 0.00 -1.37 0.00 -0.67 0.00 0.00 178.83 176.75 1pux h ALA 39 N 1.33 0.53 -0.62 3.87 0.00 -1.07 -2.33 119.26 120.96 1pux h ALA 39 Ca 0.40 -1.18 -0.03 0.00 0.00 0.00 0.00 54.91 54.10 1pux h ALA 39 Cb 1.87 0.18 -0.03 0.00 0.00 0.00 0.00 17.79 19.81 1pux h ALA 39 CO -0.00 1.39 0.25 -0.07 0.00 0.00 0.00 179.25 180.82 1pux h LEU 40 N 0.01 0.85 0.14 0.00 3.38 0.57 1.43 115.31 121.69 1pux h LEU 40 Ca -0.16 -0.17 -0.01 0.00 0.09 0.00 0.00 57.88 57.64 1pux h LEU 40 Cb 1.90 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 42.44 1pux h LEU 40 CO 0.11 0.78 -0.07 -0.78 0.09 0.00 0.00 178.44 178.58 1pux h ASP 41 N 0.86 -0.16 -0.03 -0.43 3.58 -1.19 -3.14 116.42 115.91 1pux h ASP 41 Ca 0.21 -0.38 0.01 0.00 0.42 0.00 0.00 57.03 57.28 1pux h ASP 41 Cb 0.19 0.04 -0.00 0.00 1.72 0.00 0.00 39.33 41.28 1pux h ASP 41 CO -0.02 0.42 0.02 0.40 -2.88 0.00 0.00 179.24 177.19 1pux h ILE 42 N -0.87 0.68 0.04 2.25 1.08 -1.37 0.14 117.51 119.46 1pux h ILE 42 Ca -0.02 0.00 0.02 0.00 -0.39 0.00 0.00 64.86 64.48 1pux h ILE 42 Cb 0.53 0.98 -0.05 0.00 -3.07 0.00 0.00 36.82 35.21 1pux h ILE 42 CO 0.03 0.00 -0.45 0.58 -0.69 0.00 0.00 178.15 177.62 1pux h VAL 43 N 0.00 0.11 0.07 1.67 2.07 0.20 1.33 116.25 121.71 1pux h VAL 43 Ca 0.01 0.00 -0.26 0.00 0.82 0.00 0.00 66.70 67.27 1pux h VAL 43 Cb 0.06 0.11 0.01 0.00 -1.52 0.00 0.00 31.29 29.95 1pux h VAL 43 CO -0.00 0.00 -1.12 0.74 0.02 0.00 0.00 177.57 177.21 1pux h THR 44 N -0.63 1.40 -0.95 2.57 2.02 -1.46 1.23 112.91 117.08 1pux h THR 44 Ca 0.03 -2.63 0.07 0.00 0.77 0.00 0.00 66.41 64.65 1pux h THR 44 Cb 0.69 2.65 -0.07 0.00 -1.74 0.00 0.00 68.15 69.68 1pux h THR 44 CO -0.31 0.78 0.61 0.50 0.37 0.00 0.00 175.52 177.47 1pux h LYS 45 N 0.20 1.07 -0.01 6.66 3.64 -0.36 -1.71 116.57 126.05 1pux h LYS 45 Ca -0.13 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.19 1pux h LYS 45 Cb 1.79 -0.24 0.00 0.00 -0.41 0.00 0.00 32.23 33.37 1pux h LYS 45 CO 0.20 0.71 -0.50 0.39 -2.27 0.00 0.00 179.45 177.97 1pux n GLU 46 N -4.55 1.40 -3.78 1.90 -0.58 0.46 -4.99 120.64 110.49 1pux n GLU 46 Ca 0.15 -0.68 -0.12 0.00 -0.42 0.00 0.00 57.16 56.09 1pux n GLU 46 Cb 0.19 -1.36 0.00 0.00 -0.57 0.00 0.00 31.44 29.71 1pux n GLU 46 CO 0.00 0.00 0.00 2.89 -0.48 0.00 0.00 177.13 179.54 1pux n ARG 47 N -0.40 -0.83 -1.87 3.49 1.85 0.42 -4.81 116.66 114.51 1pux n ARG 47 Ca 0.07 -0.37 -0.32 0.00 -1.00 0.00 0.00 57.85 56.23 1pux n ARG 47 Cb 0.37 0.09 0.02 0.00 -1.05 0.00 0.00 32.46 31.89 1pux n ARG 47 CO 0.00 0.00 0.00 -1.25 -0.01 0.00 0.00 177.63 176.37 1pux s PRO 48 N -5.52 3.21 0.00 2.89 0.04 -1.20 -4.88 135.00 129.54 1pux s PRO 48 Ca 0.12 1.08 0.30 0.00 0.04 0.00 0.00 61.00 62.53 1pux s PRO 48 Cb -0.07 -2.02 1.41 0.00 0.04 0.00 0.00 34.50 33.86 1pux s PRO 48 CO 0.24 -0.89 1.94 -0.25 0.04 0.00 0.00 177.00 178.09 1pux n ASP 49 N -2.46 0.87 -3.57 6.66 9.92 -0.75 -4.84 116.55 122.37 1pux n ASP 49 Ca 0.08 -1.29 -0.12 0.00 -0.53 0.00 0.00 54.79 52.92 1pux n ASP 49 Cb 0.53 -0.00 -0.05 0.00 -0.64 0.00 0.00 41.12 40.96 1pux n ASP 49 CO 0.00 0.00 0.00 -0.22 0.13 0.00 0.00 177.20 177.11 1pux s LEU 50 N -1.99 -0.45 0.01 0.64 2.96 -1.21 -4.30 118.68 114.34 1pux s LEU 50 Ca 0.42 0.52 0.02 0.00 -0.22 0.00 0.00 54.13 54.87 1pux s LEU 50 Cb 0.21 2.04 -0.01 0.00 0.50 0.00 0.00 46.19 48.93 1pux s LEU 50 CO 0.35 -0.40 -0.06 -0.69 -1.32 0.00 0.00 176.35 174.23 1pux s VAL 51 N -1.03 0.48 -0.17 1.68 1.01 -1.20 0.04 120.40 121.21 1pux s VAL 51 Ca -0.04 -0.54 0.01 0.00 0.00 0.00 0.00 61.98 61.41 1pux s VAL 51 Cb -0.01 -0.46 0.02 0.00 0.00 0.00 0.00 36.38 35.94 1pux s VAL 51 CO 0.03 -0.06 -0.18 -0.22 0.00 0.00 0.00 175.10 174.68 1pux s LEU 52 N -0.65 2.02 0.00 3.92 0.20 0.10 -2.35 118.68 121.92 1pux s LEU 52 Ca -0.02 -0.62 0.04 0.00 0.69 0.00 0.00 54.13 54.21 1pux s LEU 52 Cb -0.05 -1.38 -0.01 0.00 -0.43 0.00 0.00 46.19 44.32 1pux s LEU 52 CO 0.00 -0.03 -0.11 -0.22 -0.29 0.00 0.00 176.35 175.70 1pux s LEU 53 N 1.35 2.05 0.01 -0.68 1.98 -1.04 0.20 118.68 122.56 1pux s LEU 53 Ca 0.05 -0.25 0.01 0.00 -2.89 0.00 0.00 54.13 51.04 1pux s LEU 53 Cb -0.13 -0.56 -0.04 0.00 0.66 0.00 0.00 46.19 46.12 1pux s LEU 53 CO -0.12 0.11 0.03 -0.62 -1.89 0.00 0.00 176.35 173.86 1pux s ASP 54 N -0.44 5.34 0.06 3.68 2.15 -1.21 -3.47 116.67 122.78 1pux s ASP 54 Ca 0.03 0.04 -0.30 0.00 0.43 0.00 0.00 52.55 52.75 1pux s ASP 54 Cb -0.05 -1.44 -0.18 0.00 -0.30 0.00 0.00 42.92 40.95 1pux s ASP 54 CO -0.00 0.27 1.59 0.24 -0.17 0.00 0.00 175.17 177.09 1pux h MET 55 N 4.14 -0.70 -6.93 4.34 2.86 -1.92 -3.43 114.93 113.29 1pux h MET 55 Ca -0.49 0.05 -0.53 0.00 -2.06 0.00 0.00 59.70 56.67 1pux h MET 55 Cb 1.18 0.16 0.09 0.00 0.06 0.00 0.00 31.60 33.09 1pux h MET 55 CO 0.60 -0.44 0.70 0.15 1.06 0.00 0.00 176.91 178.97 1pux s LYS 56 N -5.88 4.09 0.06 1.72 3.01 -1.26 -1.76 119.74 119.72 1pux s LYS 56 Ca -0.16 2.38 -0.27 0.00 -1.01 0.00 0.00 55.97 56.90 1pux s LYS 56 Cb 0.04 -2.92 0.09 0.00 -1.01 0.00 0.00 37.83 34.03 1pux s LYS 56 CO 0.61 -0.47 0.90 0.96 0.51 0.00 0.00 175.35 177.86 1pux s ILE 57 N -1.16 0.00 -0.03 2.17 -4.36 -1.26 -4.74 121.20 111.81 1pux s ILE 57 Ca 0.54 -0.24 -0.30 0.00 -0.26 0.00 0.00 60.65 60.39 1pux s ILE 57 Cb -0.43 -1.36 -0.04 0.00 1.25 0.00 0.00 42.46 41.89 1pux s ILE 57 CO 0.57 0.00 1.21 -2.16 0.24 0.00 0.00 174.94 174.80 1pux s PRO 58 N -3.22 4.36 0.01 0.37 0.04 -1.26 -4.53 135.00 130.77 1pux s PRO 58 Ca 0.07 1.71 -0.00 0.00 0.04 0.00 0.00 61.00 62.82 1pux s PRO 58 Cb -0.01 -3.52 0.00 0.00 0.04 0.00 0.00 34.50 31.01 1pux s PRO 58 CO -0.05 -0.42 0.01 0.41 0.04 0.00 0.00 177.00 176.99 1pux n GLY 59 N 3.35 -4.30 1.25 0.56 0.00 -1.26 -4.90 105.19 99.89 1pux n GLY 59 Ca 0.11 0.11 0.00 0.00 0.00 0.00 0.00 46.02 46.24 1pux n GLY 59 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 1pux n MET 60 N 1.90 -2.94 -1.64 1.61 0.00 -1.26 -5.00 117.12 109.78 1pux n MET 60 Ca -0.01 2.27 -0.29 0.00 -0.00 0.00 0.00 57.70 59.67 1pux n MET 60 Cb 0.02 -2.26 0.13 0.00 0.00 0.00 0.00 33.22 31.10 1pux n MET 60 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 175.97 176.13 1pux s ASP 61 N -0.59 3.68 -0.25 6.12 1.47 -1.26 -4.62 116.67 121.22 1pux s ASP 61 Ca 0.00 0.87 -0.01 0.00 1.18 0.00 0.00 52.55 54.59 1pux s ASP 61 Cb 0.00 -1.39 0.12 0.00 -0.34 0.00 0.00 42.92 41.31 1pux s ASP 61 CO 0.00 -2.43 2.22 0.61 0.68 0.00 0.00 175.17 176.25 1pux n GLY 62 N -2.54 3.76 0.11 2.12 0.00 -0.72 -4.18 105.19 103.73 1pux n GLY 62 Ca 0.07 -1.00 -0.20 0.00 0.00 0.00 0.00 46.02 44.89 1pux n GLY 62 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1pux h ILE 63 N 1.20 1.14 0.00 -0.61 1.08 -1.91 -3.22 117.51 115.20 1pux h ILE 63 Ca 0.24 -2.35 -0.18 0.00 -0.39 0.00 0.00 64.86 62.18 1pux h ILE 63 Cb 0.94 2.73 -0.03 0.00 -3.07 0.00 0.00 36.82 37.39 1pux h ILE 63 CO 0.60 0.61 -1.17 -0.33 -0.69 0.00 0.00 178.15 177.16 1pux h GLU 64 N -0.56 0.00 0.81 2.37 4.39 -1.99 -3.03 114.58 116.56 1pux h GLU 64 Ca -0.26 0.00 -0.04 0.00 0.34 0.00 0.00 59.36 59.40 1pux h GLU 64 Cb 1.54 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 30.20 1pux h GLU 64 CO -0.00 0.47 -0.39 0.82 -1.16 0.00 0.00 179.01 178.75 1pux h ILE 65 N 0.00 0.00 -0.44 3.13 1.08 -1.78 0.55 117.51 120.05 1pux h ILE 65 Ca -0.12 -0.04 0.02 0.00 -0.39 0.00 0.00 64.86 64.32 1pux h ILE 65 Cb 1.63 0.00 -0.02 0.00 -3.07 0.00 0.00 36.82 35.36 1pux h ILE 65 CO 0.07 0.00 0.29 -0.07 -0.69 0.00 0.00 178.15 177.75 1pux h LEU 66 N -1.13 0.46 0.50 1.44 -0.00 -1.71 0.22 115.31 115.09 1pux h LEU 66 Ca -0.11 -0.01 -0.02 0.00 -0.00 0.00 0.00 57.88 57.74 1pux h LEU 66 Cb 0.83 -0.11 0.00 0.00 -0.00 0.00 0.00 40.66 41.38 1pux h LEU 66 CO 0.18 0.33 -0.24 0.11 -0.00 0.00 0.00 178.44 178.82 1pux h LYS 67 N 0.54 -0.64 -0.30 1.13 1.57 -1.36 -0.63 116.57 116.89 1pux h LYS 67 Ca 0.17 0.04 0.09 0.00 -1.87 0.00 0.00 60.65 59.08 1pux h LYS 67 Cb 0.01 0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.45 1pux h LYS 67 CO -0.04 -0.43 0.27 0.00 -0.57 0.00 0.00 179.45 178.68 1pux h ARG 68 N -0.72 0.00 0.06 3.15 3.08 0.34 0.76 114.38 121.04 1pux h ARG 68 Ca -0.07 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 59.98 1pux h ARG 68 Cb 0.51 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.56 1pux h ARG 68 CO 0.11 0.00 -0.03 0.52 -1.07 0.00 0.00 179.97 179.51 1pux h MET 69 N 0.00 -0.07 0.03 0.04 2.86 -0.23 0.32 114.93 117.88 1pux h MET 69 Ca 0.14 0.00 -0.28 0.00 -2.06 0.00 0.00 59.70 57.51 1pux h MET 69 Cb 0.67 0.02 0.02 0.00 0.06 0.00 0.00 31.60 32.37 1pux h MET 69 CO -0.00 0.18 -1.10 1.57 1.06 0.00 0.00 176.91 178.62 1pux h LYS 70 N -0.32 0.68 0.00 1.72 5.09 0.04 -2.49 116.57 121.30 1pux h LYS 70 Ca -0.01 -0.78 -0.02 0.00 0.09 0.00 0.00 60.65 59.94 1pux h LYS 70 Cb 0.28 0.23 -0.00 0.00 0.10 0.00 0.00 32.23 32.84 1pux h LYS 70 CO 0.01 1.34 -0.09 0.28 -2.09 0.00 0.00 179.45 178.91 1pux h VAL 71 N 0.37 0.96 -0.05 0.07 2.07 0.48 -1.72 116.25 118.41 1pux h VAL 71 Ca -0.15 -0.31 -0.19 0.00 0.82 0.00 0.00 66.70 66.87 1pux h VAL 71 Cb 1.76 1.17 0.01 0.00 -1.52 0.00 0.00 31.29 32.71 1pux h VAL 71 CO 0.21 0.09 -0.72 0.40 0.02 0.00 0.00 177.57 177.57 1pux h ILE 72 N 0.00 1.35 -3.20 4.57 1.08 -0.27 -3.47 117.51 117.56 1pux h ILE 72 Ca -0.00 -2.03 -0.05 0.00 -0.39 0.00 0.00 64.86 62.39 1pux h ILE 72 Cb 0.17 2.33 -0.13 0.00 -3.07 0.00 0.00 36.82 36.11 1pux h ILE 72 CO 0.01 0.62 -0.00 -1.81 -0.69 0.00 0.00 178.15 176.28 1pux s ASP 73 N -6.93 -0.34 -0.00 1.72 1.01 -0.65 -5.04 116.67 106.44 1pux s ASP 73 Ca -0.12 -0.16 0.13 0.00 0.71 0.00 0.00 52.55 53.12 1pux s ASP 73 Cb 0.06 0.50 -0.16 0.00 1.01 0.00 0.00 42.92 44.33 1pux s ASP 73 CO 0.86 -0.85 0.51 -1.84 0.21 0.00 0.00 175.17 174.07 1pux n GLU 74 N -0.12 2.09 0.15 8.23 0.28 -1.25 -3.91 120.64 126.12 1pux n GLU 74 Ca -0.17 -0.03 0.13 0.00 -0.16 0.00 0.00 57.16 56.94 1pux n GLU 74 Cb 0.63 -1.18 0.47 0.00 1.43 0.00 0.00 31.44 32.79 1pux n GLU 74 CO 0.00 0.00 0.00 -2.95 -0.16 0.00 0.00 177.13 174.02 1pux h ASN 75 N 0.00 0.00 -2.86 -1.84 7.08 -1.94 -3.44 115.58 112.58 1pux h ASN 75 Ca 0.00 0.00 -0.53 0.00 -3.08 0.00 0.00 56.30 52.69 1pux h ASN 75 Cb 0.39 0.00 0.03 0.00 -2.08 0.00 0.00 38.32 36.65 1pux h ASN 75 CO 0.00 0.00 0.85 -0.51 -2.08 0.00 0.00 177.43 175.69 1pux s ILE 76 N -3.30 3.05 -0.25 6.14 2.07 -1.26 -4.99 121.20 122.66 1pux s ILE 76 Ca 0.06 0.68 0.03 0.00 -1.41 0.00 0.00 60.65 60.01 1pux s ILE 76 Cb 0.10 -3.44 0.06 0.00 0.13 0.00 0.00 42.46 39.31 1pux s ILE 76 CO 0.51 0.04 -0.10 -0.60 -1.91 0.00 0.00 174.94 172.87 1pux s ARG 77 N 1.59 2.13 0.04 3.50 3.52 -1.26 -4.94 118.95 123.52 1pux s ARG 77 Ca 0.68 -1.28 -0.04 0.00 -0.13 0.00 0.00 55.73 54.97 1pux s ARG 77 Cb -0.39 -2.83 -0.02 0.00 -1.56 0.00 0.00 34.95 30.15 1pux s ARG 77 CO 0.31 -0.57 0.05 0.54 -0.81 0.00 0.00 175.30 174.81 1pux s VAL 78 N 1.16 0.15 0.03 7.11 0.11 -1.26 -3.27 120.40 124.42 1pux s VAL 78 Ca -0.08 -1.23 0.08 0.00 -2.93 0.00 0.00 61.98 57.81 1pux s VAL 78 Cb -0.20 -0.95 -0.03 0.00 -1.53 0.00 0.00 36.38 33.68 1pux s VAL 78 CO -0.05 -0.68 -0.22 -0.63 -3.33 0.00 0.00 175.10 170.19 1pux s ILE 79 N -2.77 2.49 0.18 7.04 1.01 -0.99 -2.81 121.20 125.36 1pux s ILE 79 Ca -0.04 -1.21 0.04 0.00 0.00 0.00 0.00 60.65 59.44 1pux s ILE 79 Cb -0.00 -1.99 -0.04 0.00 0.01 0.00 0.00 42.46 40.44 1pux s ILE 79 CO -0.05 0.40 0.24 0.27 0.00 0.00 0.00 174.94 175.79 1pux s ILE 80 N -0.83 4.91 -0.03 2.92 -5.25 -1.24 -2.49 121.20 119.19 1pux s ILE 80 Ca 0.13 -0.97 -0.01 0.00 -0.99 0.00 0.00 60.65 58.81 1pux s ILE 80 Cb -0.10 -3.56 0.03 0.00 2.95 0.00 0.00 42.46 41.77 1pux s ILE 80 CO 0.03 -0.18 0.03 0.00 -1.79 0.00 0.00 174.94 173.04 1pux s MET 81 N -3.41 0.07 -0.25 0.37 0.23 -1.23 -2.15 119.30 112.94 1pux s MET 81 Ca 0.33 0.23 -0.27 0.00 -1.03 0.00 0.00 55.69 54.95 1pux s MET 81 Cb -0.10 -0.45 0.14 0.00 -1.53 0.00 0.00 34.83 32.89 1pux s MET 81 CO 0.26 -0.23 1.13 -0.08 -2.03 0.00 0.00 175.02 174.07 1pux s THR 82 N 1.53 0.00 0.85 3.16 -1.32 -0.32 -3.68 115.64 115.86 1pux s THR 82 Ca -0.03 0.00 -0.13 0.00 -1.21 0.00 0.00 61.69 60.32 1pux s THR 82 Cb -0.13 -1.00 0.06 0.00 -1.51 0.00 0.00 72.50 69.92 1pux s THR 82 CO -0.03 0.00 0.86 0.00 -2.21 0.00 0.00 174.62 173.24 1pux n ALA 83 N 1.55 -1.13 -0.73 11.08 0.00 -1.26 -3.79 120.51 126.22 1pux n ALA 83 Ca -0.10 -0.43 -0.15 0.00 0.00 0.00 0.00 53.44 52.75 1pux n ALA 83 Cb 0.57 -2.05 -0.07 0.00 0.00 0.00 0.00 19.45 17.90 1pux n ALA 83 CO 0.00 0.00 0.00 2.48 0.00 0.00 0.00 177.50 179.98 1pux n TYR 84 N -3.41 0.70 -0.01 0.00 4.11 -1.26 -3.53 117.16 113.76 1pux n TYR 84 Ca 0.11 -1.51 -0.01 0.00 -0.00 0.00 0.00 57.90 56.49 1pux n TYR 84 Cb 0.51 -1.46 -0.01 0.00 -0.00 0.00 0.00 39.34 38.38 1pux n TYR 84 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.86 177.27 1pux n GLY 85 N 3.15 -0.02 2.71 -7.48 0.00 -1.26 -4.74 105.19 97.54 1pux n GLY 85 Ca 0.38 -0.01 -0.37 0.00 0.00 0.00 0.00 46.02 46.02 1pux n GLY 85 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1pux n GLU 86 N -2.79 2.67 -0.34 1.61 0.28 -1.23 -4.69 120.64 116.15 1pux n GLU 86 Ca -0.03 -3.28 0.21 0.00 -0.16 0.00 0.00 57.16 53.90 1pux n GLU 86 Cb 0.52 -2.24 0.44 0.00 1.43 0.00 0.00 31.44 31.59 1pux n GLU 86 CO 0.00 0.00 0.00 -0.07 -0.16 0.00 0.00 177.13 176.90 1pux h LEU 87 N 2.86 0.58 -0.81 -1.84 3.38 -1.85 0.40 115.31 118.03 1pux h LEU 87 Ca 0.55 0.13 0.19 0.00 0.09 0.00 0.00 57.88 58.84 1pux h LEU 87 Cb 0.30 0.05 -0.14 0.00 0.09 0.00 0.00 40.66 40.96 1pux h LEU 87 CO 1.39 0.05 -0.01 -0.78 0.09 0.00 0.00 178.44 179.18 1pux h ASP 88 N 0.48 -0.41 0.38 -0.43 3.58 -2.00 0.49 116.42 118.51 1pux h ASP 88 Ca 0.66 0.22 -0.02 0.00 0.42 0.00 0.00 57.03 58.30 1pux h ASP 88 Cb 1.42 0.39 0.00 0.00 1.72 0.00 0.00 39.33 42.86 1pux h ASP 88 CO -0.46 -0.22 -0.18 -0.03 -2.88 0.00 0.00 179.24 175.47 1pux h MET 89 N 0.08 -0.49 -0.83 0.28 4.05 -0.61 -2.69 114.93 114.72 1pux h MET 89 Ca 0.44 0.03 0.20 0.00 -0.28 0.00 0.00 59.70 60.10 1pux h MET 89 Cb 0.80 0.11 -0.15 0.00 -0.80 0.00 0.00 31.60 31.57 1pux h MET 89 CO -0.73 -0.18 0.01 0.82 0.23 0.00 0.00 176.91 177.06 1pux h ILE 90 N -0.88 0.25 0.14 1.77 2.04 -0.77 0.29 117.51 120.35 1pux h ILE 90 Ca -0.05 -0.03 0.02 0.00 1.00 0.00 0.00 64.86 65.80 1pux h ILE 90 Cb 0.54 0.16 -0.04 0.00 -0.74 0.00 0.00 36.82 36.74 1pux h ILE 90 CO 0.09 0.02 -0.38 1.56 0.00 0.00 0.00 178.15 179.43 1pux h GLN 91 N 0.09 -0.61 -0.19 2.37 1.08 -0.04 0.11 115.11 117.92 1pux h GLN 91 Ca 0.47 0.04 0.05 0.00 -1.45 0.00 0.00 58.65 57.76 1pux h GLN 91 Cb 0.86 0.14 -0.01 0.00 -0.05 0.00 0.00 27.48 28.42 1pux h GLN 91 CO -0.74 -0.40 0.18 0.93 -0.95 0.00 0.00 178.83 177.84 1pux h GLU 92 N -0.63 0.00 0.03 1.46 3.07 -0.42 -1.30 114.58 116.79 1pux h GLU 92 Ca 0.02 0.00 -0.00 0.00 -0.50 0.00 0.00 59.36 58.88 1pux h GLU 92 Cb 0.65 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.56 1pux h GLU 92 CO -0.21 0.00 -0.02 0.66 -1.40 0.00 0.00 179.01 178.04 1pux h SER 93 N 0.00 -0.04 -0.62 1.42 4.64 0.18 0.61 113.55 119.74 1pux h SER 93 Ca 0.09 -0.43 0.08 0.00 -0.47 0.00 0.00 61.79 61.06 1pux h SER 93 Cb 0.44 0.01 -0.06 0.00 -0.31 0.00 0.00 62.40 62.47 1pux h SER 93 CO -0.00 0.42 0.27 0.50 -0.87 0.00 0.00 176.83 177.15 1pux h LYS 94 N -0.50 0.48 0.00 4.77 3.64 0.17 0.29 116.57 125.43 1pux h LYS 94 Ca -0.00 -0.03 -0.02 0.00 -1.27 0.00 0.00 60.65 59.33 1pux h LYS 94 Cb 0.46 -0.11 -0.00 0.00 -0.41 0.00 0.00 32.23 32.17 1pux h LYS 94 CO 0.01 0.32 -0.08 1.05 -2.27 0.00 0.00 179.45 178.47 1pux h GLU 95 N 0.49 0.00 0.00 1.90 -0.00 -1.32 -1.97 114.58 113.68 1pux h GLU 95 Ca 0.30 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.66 1pux h GLU 95 Cb 0.31 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.06 1pux h GLU 95 CO -0.26 0.08 0.00 -0.07 -0.00 0.00 0.00 179.01 178.76 1pux h LEU 96 N 0.00 0.00 0.00 3.06 4.07 0.20 -3.45 115.31 119.19 1pux h LEU 96 Ca -0.00 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.96 1pux h LEU 96 Cb 0.58 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.32 1pux h LEU 96 CO 0.01 0.00 0.00 0.61 -1.08 0.00 0.00 178.44 177.98 1pux n GLY 97 N -0.15 1.34 3.78 0.83 0.00 -0.74 -4.70 105.19 105.56 1pux n GLY 97 Ca 0.01 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.68 1pux n GLY 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pux s ALA 98 N -2.00 2.68 0.10 4.61 0.00 -0.99 -4.86 121.76 121.30 1pux s ALA 98 Ca 0.00 0.68 -0.20 0.00 0.00 0.00 0.00 51.96 52.44 1pux s ALA 98 Cb 0.00 -3.32 -0.09 0.00 0.00 0.00 0.00 23.12 19.71 1pux s ALA 98 CO 0.00 -0.81 1.68 -0.07 0.00 0.00 0.00 175.76 176.56 1pux h LEU 99 N 0.92 0.23 0.00 0.00 -0.00 -1.87 -3.44 115.31 111.14 1pux h LEU 99 Ca -0.49 -0.10 0.00 0.00 -0.00 0.00 0.00 57.88 57.29 1pux h LEU 99 Cb 1.25 -0.06 0.00 0.00 -0.00 0.00 0.00 40.66 41.85 1pux h LEU 99 CO 0.57 0.26 0.00 1.07 -0.00 0.00 0.00 178.44 180.34 1pux n THR 100 N -4.90 0.00 -3.67 0.22 5.66 -1.26 -5.06 114.28 105.26 1pux n THR 100 Ca -0.04 0.00 -0.14 0.00 -3.05 0.00 0.00 64.05 60.82 1pux n THR 100 Cb 0.08 0.00 -0.14 0.00 -1.55 0.00 0.00 70.33 68.72 1pux n THR 100 CO 0.00 0.00 0.00 -1.38 -3.05 0.00 0.00 175.07 170.64 1pux s HIS 101 N -4.23 -0.32 0.20 1.09 -3.43 -1.26 -3.68 115.29 103.66 1pux s HIS 101 Ca 0.00 0.82 0.06 0.00 -0.80 0.00 0.00 55.06 55.13 1pux s HIS 101 Cb 0.00 -0.10 -0.04 0.00 -1.43 0.00 0.00 32.58 31.01 1pux s HIS 101 CO 0.00 -0.31 0.16 -0.06 -2.00 0.00 0.00 174.74 172.53 1pux s PHE 102 N 2.20 3.13 -0.00 0.38 0.08 -0.91 -5.02 117.98 117.84 1pux s PHE 102 Ca 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 56.93 57.00 1pux s PHE 102 Cb -0.12 -1.47 -0.04 0.00 -0.57 0.00 0.00 43.02 40.83 1pux s PHE 102 CO -0.07 0.52 0.06 0.00 -0.10 0.00 0.00 175.22 175.63 1pux s ALA 103 N -1.90 3.52 0.09 5.36 0.00 -1.25 -1.17 121.76 126.40 1pux s ALA 103 Ca 0.32 -0.89 -0.14 0.00 0.00 0.00 0.00 51.96 51.24 1pux s ALA 103 Cb -0.09 -1.52 -0.00 0.00 0.00 0.00 0.00 23.12 21.50 1pux s ALA 103 CO 0.24 0.68 0.77 1.63 0.00 0.00 0.00 175.76 179.08 1pux n LYS 104 N 1.20 -0.20 -2.30 0.00 5.02 -1.25 -2.81 118.16 117.83 1pux n LYS 104 Ca -0.13 0.75 -0.36 0.00 -2.02 0.00 0.00 58.31 56.55 1pux n LYS 104 Cb 0.53 -1.11 -0.04 0.00 -0.02 0.00 0.00 35.03 34.39 1pux n LYS 104 CO 0.00 0.00 0.00 -1.25 -0.52 0.00 0.00 177.40 175.63 1pux s PRO 105 N -5.29 3.01 0.13 1.97 0.04 -1.26 -4.94 135.00 128.66 1pux s PRO 105 Ca -0.06 -0.37 0.07 0.00 0.04 0.00 0.00 61.00 60.68 1pux s PRO 105 Cb 0.06 -4.85 -0.04 0.00 0.04 0.00 0.00 34.50 29.71 1pux s PRO 105 CO 0.32 -2.65 -0.15 -0.59 0.04 0.00 0.00 177.00 173.96 1pux s PHE 106 N 7.46 1.54 -0.02 0.56 -0.12 -1.12 -5.15 117.98 121.14 1pux s PHE 106 Ca 0.55 -0.53 0.04 0.00 -0.05 0.00 0.00 56.93 56.95 1pux s PHE 106 Cb -0.06 -0.79 -0.03 0.00 -0.63 0.00 0.00 43.02 41.51 1pux s PHE 106 CO 0.04 0.20 -0.13 0.34 -0.05 0.00 0.00 175.22 175.61 1pux s ASP 107 N -2.51 4.13 0.26 1.98 2.15 -1.26 -5.01 116.67 116.41 1pux s ASP 107 Ca 0.11 -0.23 0.00 0.00 0.43 0.00 0.00 52.55 52.86 1pux s ASP 107 Cb -0.05 -0.85 0.34 0.00 -0.30 0.00 0.00 42.92 42.05 1pux s ASP 107 CO 0.04 0.31 1.70 0.40 -0.17 0.00 0.00 175.17 177.45 1pux h ILE 108 N 4.10 1.27 -0.86 4.11 1.08 -2.01 0.75 117.51 125.95 1pux h ILE 108 Ca -0.47 -1.27 -0.00 0.00 -0.39 0.00 0.00 64.86 62.73 1pux h ILE 108 Cb 1.16 1.28 -0.04 0.00 -3.07 0.00 0.00 36.82 36.14 1pux h ILE 108 CO 0.50 0.41 0.53 0.44 -0.69 0.00 0.00 178.15 179.35 1pux h ASP 109 N 0.52 1.03 1.17 1.72 3.32 -1.99 0.75 116.42 122.94 1pux h ASP 109 Ca 0.08 -0.06 -0.12 0.00 0.02 0.00 0.00 57.03 56.95 1pux h ASP 109 Cb 0.67 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.95 1pux h ASP 109 CO 0.05 0.78 -0.55 1.05 -1.72 0.00 0.00 179.24 178.85 1pux h GLU 110 N 1.18 0.00 0.00 3.56 4.11 -1.88 -3.00 114.58 118.55 1pux h GLU 110 Ca 0.31 0.00 -0.06 0.00 0.07 0.00 0.00 59.36 59.68 1pux h GLU 110 Cb -0.07 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.17 1pux h GLU 110 CO -0.06 0.55 -0.28 0.82 0.07 0.00 0.00 179.01 180.10 1pux h ILE 111 N 0.00 0.46 0.00 -1.06 2.04 0.22 -3.01 117.51 116.16 1pux h ILE 111 Ca -0.01 -1.66 -0.04 0.00 1.00 0.00 0.00 64.86 64.16 1pux h ILE 111 Cb 1.28 2.22 -0.01 0.00 -0.74 0.00 0.00 36.82 39.58 1pux h ILE 111 CO 0.07 0.26 -0.18 0.03 0.00 0.00 0.00 178.15 178.33 1pux h ARG 112 N 0.00 0.00 0.10 2.37 3.08 0.63 0.65 114.38 121.21 1pux h ARG 112 Ca -0.00 0.00 -0.26 0.00 0.07 0.00 0.00 59.98 59.79 1pux h ARG 112 Cb 1.21 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 31.26 1pux h ARG 112 CO 0.03 0.18 -1.30 0.22 -1.07 0.00 0.00 179.97 178.04 1pux h ASP 113 N 0.00 0.34 1.02 7.04 3.58 -1.60 -3.25 116.42 123.55 1pux h ASP 113 Ca -0.00 -0.84 -0.02 0.00 0.42 0.00 0.00 57.03 56.59 1pux h ASP 113 Cb 0.50 -0.11 -0.00 0.00 1.72 0.00 0.00 39.33 41.44 1pux h ASP 113 CO 0.02 1.57 -0.09 0.00 -2.88 0.00 0.00 179.24 177.86 1pux h ALA 114 N -0.07 1.01 0.00 -0.78 0.00 -1.38 -2.18 119.26 115.87 1pux h ALA 114 Ca -0.28 -0.09 -0.09 0.00 0.00 0.00 0.00 54.91 54.45 1pux h ALA 114 Cb 1.69 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.45 1pux h ALA 114 CO 0.04 0.12 -0.44 0.28 0.00 0.00 0.00 179.25 179.25 1pux h VAL 115 N 0.00 1.06 -0.03 0.00 2.07 0.22 1.76 116.25 121.33 1pux h VAL 115 Ca -0.00 -1.65 -0.13 0.00 0.82 0.00 0.00 66.70 65.73 1pux h VAL 115 Cb 0.63 1.96 -0.02 0.00 -1.52 0.00 0.00 31.29 32.34 1pux h VAL 115 CO 0.01 0.43 -0.60 0.50 0.02 0.00 0.00 177.57 177.94 1pux h LYS 116 N 0.00 0.09 0.08 1.57 3.11 -1.42 0.70 116.57 120.71 1pux h LYS 116 Ca -0.00 -0.06 -0.37 0.00 -2.81 0.00 0.00 60.65 57.40 1pux h LYS 116 Cb 0.93 0.01 -0.04 0.00 -1.00 0.00 0.00 32.23 32.13 1pux h LYS 116 CO 0.06 0.66 -2.17 0.36 -2.81 0.00 0.00 179.45 175.55 1pux n LYS 117 N -3.85 0.72 -0.10 1.90 2.85 -0.98 -4.34 118.16 114.36 1pux n LYS 117 Ca -0.02 0.22 -0.10 0.00 -1.05 0.00 0.00 58.31 57.37 1pux n LYS 117 Cb 0.60 -1.64 -0.02 0.00 -0.65 0.00 0.00 35.03 33.32 1pux n LYS 117 CO 0.00 0.00 0.00 -0.92 -0.05 0.00 0.00 177.40 176.43 1pux h TYR 118 N 0.05 0.46 -3.63 5.58 3.20 0.26 -3.43 116.97 119.46 1pux h TYR 118 Ca -0.48 -0.03 -0.51 0.00 3.14 0.00 0.00 58.73 60.86 1pux h TYR 118 Cb 1.99 -0.14 -0.03 0.00 1.54 0.00 0.00 36.73 40.09 1pux h TYR 118 CO 0.06 0.42 0.15 -1.17 -1.64 0.00 0.00 178.16 175.98 1pux s LEU 119 N -9.87 4.34 -0.84 2.82 0.20 0.24 -4.93 118.68 110.63 1pux s LEU 119 Ca -0.13 1.50 -0.07 0.00 0.69 0.00 0.00 54.13 56.12 1pux s LEU 119 Cb 0.09 -3.67 -0.11 0.00 -0.43 0.00 0.00 46.19 42.07 1pux s LEU 119 CO 0.73 0.01 2.60 -0.81 -0.29 0.00 0.00 176.35 178.59 1pux n PRO 120 N 0.68 2.39 -2.79 0.98 -0.04 -1.26 -4.73 135.00 130.23 1pux n PRO 120 Ca -0.01 -1.46 -0.23 0.00 -0.04 0.00 0.00 63.50 61.76 1pux n PRO 120 Cb 0.51 -2.37 0.02 0.00 -0.04 0.00 0.00 33.50 31.62 1pux n PRO 120 CO 0.00 0.00 0.00 -1.17 -0.04 0.00 0.00 175.50 174.29 1pux s LEU 121 N 0.09 3.47 -0.96 1.53 2.96 -1.26 -4.90 118.68 119.61 1pux s LEU 121 Ca 0.52 0.31 -0.30 0.00 -0.22 0.00 0.00 54.13 54.44 1pux s LEU 121 Cb 0.17 -3.17 -0.21 0.00 0.50 0.00 0.00 46.19 43.47 1pux s LEU 121 CO -0.03 -0.88 2.65 1.17 -1.32 0.00 0.00 176.35 177.94 1pux n LYS 122 N -2.25 0.08 -1.82 1.98 0.00 -1.26 -4.79 118.16 110.10 1pux n LYS 122 Ca 0.03 -0.00 -0.40 0.00 0.00 0.00 0.00 58.31 57.94 1pux n LYS 122 Cb 0.58 -1.62 0.01 0.00 0.00 0.00 0.00 35.03 33.99 1pux n LYS 122 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.40 176.28 1pux s SER 123 N 8.82 6.17 0.00 3.14 0.01 -1.26 -5.10 113.70 125.49 1pux s SER 123 Ca 1.33 2.98 0.04 0.00 1.31 0.00 0.00 55.95 61.61 1pux s SER 123 Cb -1.16 -2.66 0.26 0.00 0.21 0.00 0.00 66.02 62.66 1pux s SER 123 CO 0.48 -0.98 0.73 -3.20 0.41 0.00 0.00 173.24 170.68