#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 0.43 -4.09 0.03 -0.00 -1.26 -5.14 117.12 107.09 1pux n MET 2 Ca 0.00 -1.31 -0.23 0.00 -0.00 0.00 0.00 57.70 56.16 1pux n MET 2 Cb 0.00 0.92 -0.06 0.00 -0.00 0.00 0.00 33.22 34.07 1pux n MET 2 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 175.97 177.18 1pux s ASN 3 N -1.93 4.65 0.55 3.17 3.84 -1.26 -4.98 114.94 118.98 1pux s ASN 3 Ca 0.12 -0.81 0.00 0.00 0.21 0.00 0.00 52.86 52.38 1pux s ASN 3 Cb 0.01 -0.69 0.00 0.00 -0.55 0.00 0.00 41.25 40.01 1pux s ASN 3 CO 0.09 -0.33 0.00 1.21 -2.79 0.00 0.00 177.10 175.27 1pux n GLU 4 N -1.17 -4.71 -4.09 0.43 2.13 -1.26 -3.89 120.64 108.08 1pux n GLU 4 Ca -0.03 3.52 -0.08 0.00 0.66 0.00 0.00 57.16 61.23 1pux n GLU 4 Cb 0.62 -3.99 -0.10 0.00 0.27 0.00 0.00 31.44 28.24 1pux n GLU 4 CO 0.00 0.00 0.00 0.15 -0.41 0.00 0.00 177.13 176.87 1pux s LYS 5 N -3.83 0.62 -0.10 5.31 -0.14 -1.26 -3.65 119.74 116.69 1pux s LYS 5 Ca 0.00 -1.18 -0.30 0.00 -1.36 0.00 0.00 55.97 53.13 1pux s LYS 5 Cb 0.00 0.13 0.11 0.00 -1.68 0.00 0.00 37.83 36.39 1pux s LYS 5 CO 0.00 -0.09 0.93 0.42 -0.76 0.00 0.00 175.35 175.85 1pux s ILE 6 N -3.62 0.00 0.03 2.17 1.01 -1.11 -1.37 121.20 118.30 1pux s ILE 6 Ca 0.06 0.00 0.03 0.00 0.00 0.00 0.00 60.65 60.74 1pux s ILE 6 Cb 0.06 -1.00 -0.02 0.00 0.01 0.00 0.00 42.46 41.51 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 -1.58 2.15 -0.29 2.97 2.96 -0.10 -3.14 118.68 121.65 1pux s LEU 7 Ca -0.00 -0.38 0.03 0.00 -0.22 0.00 0.00 54.13 53.56 1pux s LEU 7 Cb -0.01 -0.37 0.08 0.00 0.50 0.00 0.00 46.19 46.39 1pux s LEU 7 CO -0.01 -0.03 -0.04 -0.63 -1.32 0.00 0.00 176.35 174.31 1pux s ILE 8 N -0.81 2.17 -0.17 6.68 1.01 0.16 -0.18 121.20 130.06 1pux s ILE 8 Ca -0.02 -1.90 -0.13 0.00 0.00 0.00 0.00 60.65 58.60 1pux s ILE 8 Cb -0.07 -2.41 -0.05 0.00 0.01 0.00 0.00 42.46 39.94 1pux s ILE 8 CO 0.01 -0.26 0.28 -0.69 0.00 0.00 0.00 174.94 174.27 1pux s VAL 9 N 1.04 5.31 0.00 2.92 1.01 0.58 -2.22 120.40 129.04 1pux s VAL 9 Ca -0.01 0.50 0.00 0.00 0.00 0.00 0.00 61.98 62.48 1pux s VAL 9 Cb -0.20 -3.62 0.00 0.00 0.00 0.00 0.00 36.38 32.57 1pux s VAL 9 CO -0.06 0.38 0.00 0.47 0.00 0.00 0.00 175.10 175.89 1pux n ASP 10 N 3.69 -0.44 -0.34 3.32 9.92 -0.82 -3.60 116.55 128.28 1pux n ASP 10 Ca -0.12 0.00 -0.04 0.00 -0.53 0.00 0.00 54.79 54.09 1pux n ASP 10 Cb 0.52 0.00 -0.02 0.00 -0.64 0.00 0.00 41.12 40.98 1pux n ASP 10 CO 0.00 0.00 0.00 -0.67 0.13 0.00 0.00 177.20 176.66 1pux n ASP 11 N -3.90 -5.69 -4.56 -2.24 2.03 -1.26 -4.75 116.55 96.16 1pux n ASP 11 Ca 0.00 0.11 -0.43 0.00 0.52 0.00 0.00 54.79 54.99 1pux n ASP 11 Cb 0.00 -3.59 -0.04 0.00 -0.72 0.00 0.00 41.12 36.78 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 -2.27 3.52 0.00 -0.67 -2.07 -1.26 -4.53 119.66 112.38 1pux s GLN 12 Ca 0.00 0.15 0.07 0.00 -1.82 0.00 0.00 55.36 53.76 1pux s GLN 12 Cb 0.00 -3.96 0.12 0.00 -1.09 0.00 0.00 33.01 28.08 1pux s GLN 12 CO 0.00 -1.37 0.95 0.98 -1.32 0.00 0.00 175.29 174.53 1pux n TYR 13 N 7.51 0.00 0.00 9.60 4.19 -1.26 -4.95 117.16 132.26 1pux n TYR 13 Ca 0.07 -0.31 0.00 0.00 3.31 0.00 0.00 57.90 60.96 1pux n TYR 13 Cb 0.48 0.17 0.00 0.00 0.49 0.00 0.00 39.34 40.48 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 0.14 0.65 0.12 2.98 0.00 -1.26 -4.93 105.19 102.89 1pux n GLY 14 Ca -0.08 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.77 1pux n GLY 14 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1pux h ILE 15 N 0.00 0.93 -0.90 -0.61 5.03 -1.92 -3.27 117.51 116.77 1pux h ILE 15 Ca 0.00 -2.63 0.16 0.00 -0.12 0.00 0.00 64.86 62.27 1pux h ILE 15 Cb 0.00 2.63 -0.07 0.00 -3.03 0.00 0.00 36.82 36.35 1pux h ILE 15 CO 0.00 0.79 0.58 0.08 -0.68 0.00 0.00 178.15 178.92 1pux h ARG 16 N 0.06 0.62 0.00 2.37 0.11 -1.92 0.57 114.38 116.19 1pux h ARG 16 Ca -0.31 -0.04 -0.12 0.00 0.10 0.00 0.00 59.98 59.62 1pux h ARG 16 Cb 2.03 -0.14 -0.02 0.00 1.11 0.00 0.00 29.97 32.95 1pux h ARG 16 CO 0.13 0.41 -0.55 0.82 0.10 0.00 0.00 179.97 180.88 1pux h ILE 17 N 0.64 1.17 0.61 0.08 2.04 -1.98 -0.53 117.51 119.55 1pux h ILE 17 Ca 0.46 -2.05 -0.03 0.00 1.00 0.00 0.00 64.86 64.24 1pux h ILE 17 Cb 0.82 2.18 0.01 0.00 -0.74 0.00 0.00 36.82 39.08 1pux h ILE 17 CO -0.21 0.54 -0.29 0.25 0.00 0.00 0.00 178.15 178.43 1pux h LEU 18 N 0.00 -0.69 -1.87 1.44 5.85 0.07 -0.05 115.31 120.05 1pux h LEU 18 Ca -0.01 0.02 -0.01 0.00 0.84 0.00 0.00 57.88 58.73 1pux h LEU 18 Cb 1.13 0.18 -0.00 0.00 0.37 0.00 0.00 40.66 42.34 1pux h LEU 18 CO 0.07 -0.48 -0.03 0.17 -0.34 0.00 0.00 178.44 177.83 1pux h LEU 19 N -0.85 0.00 0.72 2.25 -0.00 -1.44 -3.03 115.31 112.97 1pux h LEU 19 Ca -0.08 0.00 -0.04 0.00 -0.00 0.00 0.00 57.88 57.76 1pux h LEU 19 Cb 0.63 0.00 0.01 0.00 -0.00 0.00 0.00 40.66 41.29 1pux h LEU 19 CO 0.14 0.03 -0.35 -1.13 -0.00 0.00 0.00 178.44 177.13 1pux h ASN 20 N 0.00 -0.82 -1.02 0.17 -1.24 -0.71 -2.37 115.58 109.59 1pux h ASN 20 Ca -0.00 0.03 0.27 0.00 0.71 0.00 0.00 56.30 57.31 1pux h ASN 20 Cb 0.38 0.21 -0.13 0.00 0.73 0.00 0.00 38.32 39.51 1pux h ASN 20 CO 0.00 -0.52 0.60 -0.08 -1.29 0.00 0.00 177.43 176.14 1pux h GLU 21 N -1.09 0.47 0.35 6.67 4.81 -0.89 2.76 114.58 127.66 1pux h GLU 21 Ca -0.10 -0.03 -0.00 0.00 -0.13 0.00 0.00 59.36 59.10 1pux h GLU 21 Cb 0.74 -0.11 -0.03 0.00 0.63 0.00 0.00 28.75 29.98 1pux h GLU 21 CO 0.16 0.31 -0.49 0.28 -0.73 0.00 0.00 179.01 178.55 1pux h VAL 22 N 0.48 0.05 -0.10 0.32 2.07 -1.44 -1.37 116.25 116.26 1pux h VAL 22 Ca 0.67 0.00 -0.22 0.00 0.82 0.00 0.00 66.70 67.97 1pux h VAL 22 Cb 1.41 0.05 0.01 0.00 -1.52 0.00 0.00 31.29 31.24 1pux h VAL 22 CO -0.49 0.00 -0.81 -0.26 0.02 0.00 0.00 177.57 176.03 1pux h PHE 23 N -0.88 0.88 -1.21 1.57 -1.00 -0.43 -3.05 116.94 112.82 1pux h PHE 23 Ca -0.03 -0.40 0.35 0.00 2.81 0.00 0.00 57.97 60.69 1pux h PHE 23 Cb 0.81 -0.13 -0.05 0.00 3.61 0.00 0.00 35.95 40.19 1pux h PHE 23 CO -0.31 1.21 0.87 -0.97 -1.61 0.00 0.00 178.31 177.50 1pux h ASN 24 N 0.42 0.00 0.00 2.17 -1.24 0.50 1.30 115.58 118.74 1pux h ASN 24 Ca -0.06 0.00 0.00 0.00 0.71 0.00 0.00 56.30 56.95 1pux h ASN 24 Cb 1.42 0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.47 1pux h ASN 24 CO 0.16 0.00 0.37 0.11 -1.29 0.00 0.00 177.43 176.77 1pux h LYS 25 N 0.00 0.00 0.00 6.67 1.57 -1.13 1.62 116.57 125.30 1pux h LYS 25 Ca 0.58 0.00 -0.05 0.00 -1.87 0.00 0.00 60.65 59.31 1pux h LYS 25 Cb 2.31 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 34.62 1pux h LYS 25 CO -0.01 0.00 -1.43 0.39 -0.57 0.00 0.00 179.45 177.83 1pux n GLU 26 N -2.82 0.63 -0.54 3.15 1.02 0.45 -4.96 120.64 117.56 1pux n GLU 26 Ca -0.02 0.04 0.00 0.00 -0.02 0.00 0.00 57.16 57.16 1pux n GLU 26 Cb 0.41 -1.72 0.00 0.00 -0.02 0.00 0.00 31.44 30.11 1pux n GLU 26 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1pux n GLY 27 N 1.27 0.71 3.75 0.62 0.00 0.55 -4.74 105.19 107.35 1pux n GLY 27 Ca -0.04 -0.21 -0.36 0.00 0.00 0.00 0.00 46.02 45.40 1pux n GLY 27 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 1pux s TYR 28 N -2.00 2.43 0.06 1.61 1.13 -1.25 -4.72 117.35 114.61 1pux s TYR 28 Ca 0.00 1.50 -0.28 0.00 -1.41 0.00 0.00 57.07 56.87 1pux s TYR 28 Cb 0.00 -3.52 -0.05 0.00 -1.10 0.00 0.00 41.96 37.29 1pux s TYR 28 CO 0.00 -2.24 0.89 -1.14 -2.51 0.00 0.00 175.55 170.55 1pux s GLN 29 N -3.18 4.60 0.08 -3.49 0.74 -1.24 -4.78 119.66 112.38 1pux s GLN 29 Ca 0.75 1.29 0.07 0.00 0.05 0.00 0.00 55.36 57.53 1pux s GLN 29 Cb -0.32 -3.39 -0.03 0.00 1.10 0.00 0.00 33.01 30.37 1pux s GLN 29 CO 0.36 0.18 -0.20 0.95 -0.55 0.00 0.00 175.29 176.03 1pux s THR 30 N 0.21 1.59 0.04 -0.34 -4.23 -1.26 -2.75 115.64 108.90 1pux s THR 30 Ca 0.45 -1.37 0.02 0.00 -1.18 0.00 0.00 61.69 59.60 1pux s THR 30 Cb -0.22 -1.43 -0.03 0.00 1.34 0.00 0.00 72.50 72.17 1pux s THR 30 CO 0.27 0.01 -0.07 0.12 -0.54 0.00 0.00 174.62 174.41 1pux s PHE 31 N -1.04 0.62 0.13 3.99 2.19 -1.19 -5.01 117.98 117.68 1pux s PHE 31 Ca 0.05 -0.55 0.07 0.00 0.33 0.00 0.00 56.93 56.83 1pux s PHE 31 Cb -0.09 -0.38 -0.04 0.00 -1.31 0.00 0.00 43.02 41.20 1pux s PHE 31 CO 0.03 -0.11 -0.06 -0.65 1.83 0.00 0.00 175.22 176.25 1pux s GLN 32 N -1.81 2.23 0.22 10.12 1.11 -1.26 0.36 119.66 130.64 1pux s GLN 32 Ca -0.09 -1.06 0.01 0.00 0.01 0.00 0.00 55.36 54.24 1pux s GLN 32 Cb -0.08 -2.32 -0.05 0.00 -1.01 0.00 0.00 33.01 29.54 1pux s GLN 32 CO -0.00 0.49 0.08 0.00 0.01 0.00 0.00 175.29 175.86 1pux s ALA 33 N -1.42 1.53 -0.35 6.09 0.00 -0.94 -4.96 121.76 121.71 1pux s ALA 33 Ca 0.24 -1.76 0.12 0.00 0.00 0.00 0.00 51.96 50.56 1pux s ALA 33 Cb -0.10 0.96 0.45 0.00 0.00 0.00 0.00 23.12 24.43 1pux s ALA 33 CO 0.16 -0.44 1.07 0.00 0.00 0.00 0.00 175.76 176.54 1pux n ALA 34 N -0.37 4.12 0.00 0.00 0.00 -1.26 -1.94 120.51 121.06 1pux n ALA 34 Ca -0.02 -3.60 0.00 0.00 0.00 0.00 0.00 53.44 49.83 1pux n ALA 34 Cb 0.65 -0.69 0.00 0.00 0.00 0.00 0.00 19.45 19.41 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 -0.39 0.00 -0.01 0.00 3.02 -1.26 -4.93 115.26 111.68 1pux n ASN 35 Ca 0.25 0.00 -0.21 0.00 -0.03 0.00 0.00 54.58 54.58 1pux n ASN 35 Cb 0.79 0.00 -0.13 0.00 -0.61 0.00 0.00 39.78 39.82 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 0.24 0.94 7.41 0.00 -1.94 -3.30 103.07 106.42 1pux h GLY 36 Ca 0.00 -0.61 -0.02 0.00 0.00 0.00 0.00 47.33 46.70 1pux h GLY 36 CO 0.00 0.53 -0.21 -2.00 0.00 0.00 0.00 176.54 174.86 1pux h LEU 37 N -0.34 -0.52 -1.94 3.11 6.46 -1.98 0.24 115.31 120.34 1pux h LEU 37 Ca -0.33 0.03 0.26 0.00 -0.12 0.00 0.00 57.88 57.71 1pux h LEU 37 Cb 1.74 0.15 -0.04 0.00 -0.73 0.00 0.00 40.66 41.78 1pux h LEU 37 CO 0.02 -0.35 0.71 1.56 -0.62 0.00 0.00 178.44 179.76 1pux h GLN 38 N -0.56 0.00 0.00 1.25 4.20 -1.92 1.54 115.11 119.62 1pux h GLN 38 Ca -0.05 0.00 -0.18 0.00 0.06 0.00 0.00 58.65 58.48 1pux h GLN 38 Cb 0.45 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 28.20 1pux h GLN 38 CO 0.06 0.00 -1.11 0.00 -0.67 0.00 0.00 178.83 177.11 1pux h ALA 39 N 1.43 0.61 -0.63 3.87 0.00 -1.30 -2.35 119.26 120.89 1pux h ALA 39 Ca 0.43 -0.86 -0.06 0.00 0.00 0.00 0.00 54.91 54.42 1pux h ALA 39 Cb 1.84 0.11 -0.03 0.00 0.00 0.00 0.00 17.79 19.72 1pux h ALA 39 CO -0.00 1.03 0.17 -0.07 0.00 0.00 0.00 179.25 180.37 1pux h LEU 40 N 0.00 0.93 0.02 0.00 3.38 0.54 1.42 115.31 121.61 1pux h LEU 40 Ca -0.10 -0.22 -0.00 0.00 0.09 0.00 0.00 57.88 57.64 1pux h LEU 40 Cb 1.65 -0.25 0.00 0.00 0.09 0.00 0.00 40.66 42.15 1pux h LEU 40 CO 0.08 0.91 -0.01 -0.78 0.09 0.00 0.00 178.44 178.73 1pux h ASP 41 N 0.91 -0.03 0.24 -0.43 3.58 -1.29 -3.18 116.42 116.23 1pux h ASP 41 Ca 0.20 -0.71 -0.01 0.00 0.42 0.00 0.00 57.03 56.92 1pux h ASP 41 Cb 0.33 0.01 -0.00 0.00 1.72 0.00 0.00 39.33 41.39 1pux h ASP 41 CO -0.00 0.74 -0.06 0.40 -2.88 0.00 0.00 179.24 177.44 1pux h ILE 42 N -0.84 0.42 0.06 2.25 2.04 -1.38 -0.51 117.51 119.55 1pux h ILE 42 Ca -0.00 -0.29 0.03 0.00 1.00 0.00 0.00 64.86 65.60 1pux h ILE 42 Cb 0.74 1.20 -0.05 0.00 -0.74 0.00 0.00 36.82 37.96 1pux h ILE 42 CO 0.01 0.06 -0.41 0.58 0.00 0.00 0.00 178.15 178.38 1pux h VAL 43 N 0.00 0.17 0.07 1.67 2.07 0.20 1.39 116.25 121.82 1pux h VAL 43 Ca -0.00 0.00 -0.26 0.00 0.82 0.00 0.00 66.70 67.26 1pux h VAL 43 Cb 0.19 0.17 0.01 0.00 -1.52 0.00 0.00 31.29 30.14 1pux h VAL 43 CO 0.01 0.00 -1.11 0.74 0.02 0.00 0.00 177.57 177.22 1pux h THR 44 N -0.60 1.42 -1.00 2.57 2.02 -1.56 1.44 112.91 117.20 1pux h THR 44 Ca 0.04 -2.69 0.04 0.00 0.77 0.00 0.00 66.41 64.57 1pux h THR 44 Cb 0.66 2.68 -0.06 0.00 -1.74 0.00 0.00 68.15 69.68 1pux h THR 44 CO -0.28 0.80 0.66 0.50 0.37 0.00 0.00 175.52 177.57 1pux h LYS 45 N 0.17 1.22 -0.01 6.66 3.64 -0.73 -2.05 116.57 125.47 1pux h LYS 45 Ca -0.12 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.19 1pux h LYS 45 Cb 1.79 -0.27 0.00 0.00 -0.41 0.00 0.00 32.23 33.34 1pux h LYS 45 CO 0.19 0.80 -0.63 0.39 -2.27 0.00 0.00 179.45 177.93 1pux n GLU 46 N -4.45 1.31 -3.84 1.90 -0.58 0.47 -4.99 120.64 110.46 1pux n GLU 46 Ca 0.14 -0.41 -0.17 0.00 -0.42 0.00 0.00 57.16 56.30 1pux n GLU 46 Cb 0.11 -1.35 0.01 0.00 -0.57 0.00 0.00 31.44 29.64 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 -0.81 -0.75 -2.44 3.49 1.85 0.49 -4.81 116.66 113.68 1pux n ARG 47 Ca 0.05 -0.30 -0.34 0.00 -1.00 0.00 0.00 57.85 56.26 1pux n ARG 47 Cb 0.33 -0.33 -0.03 0.00 -1.05 0.00 0.00 32.46 31.38 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 -5.88 3.71 0.00 2.89 0.04 -1.19 -4.83 135.00 129.74 1pux s PRO 48 Ca 0.18 1.32 0.31 0.00 0.04 0.00 0.00 61.00 62.84 1pux s PRO 48 Cb -0.10 -2.08 1.59 0.00 0.04 0.00 0.00 34.50 33.95 1pux s PRO 48 CO 0.36 -0.50 2.08 -0.25 0.04 0.00 0.00 177.00 178.73 1pux n ASP 49 N -1.19 0.03 -3.56 6.66 8.00 -0.47 -4.81 116.55 121.20 1pux n ASP 49 Ca 0.09 -0.35 -0.13 0.00 0.71 0.00 0.00 54.79 55.11 1pux n ASP 49 Cb 0.53 -0.21 -0.05 0.00 -0.02 0.00 0.00 41.12 41.36 1pux n ASP 49 CO 0.00 0.00 0.00 -0.22 -0.39 0.00 0.00 177.20 176.59 1pux s LEU 50 N -2.44 -0.45 0.01 0.64 2.96 -1.22 -4.93 118.68 113.25 1pux s LEU 50 Ca 0.33 0.48 0.02 0.00 -0.22 0.00 0.00 54.13 54.74 1pux s LEU 50 Cb 0.21 2.06 -0.01 0.00 0.50 0.00 0.00 46.19 48.95 1pux s LEU 50 CO 0.44 -0.43 -0.06 -0.69 -1.32 0.00 0.00 176.35 174.29 1pux s VAL 51 N -1.18 0.47 -0.28 1.68 1.01 -1.25 -0.93 120.40 119.92 1pux s VAL 51 Ca -0.04 -0.51 0.02 0.00 0.00 0.00 0.00 61.98 61.45 1pux s VAL 51 Cb -0.00 -0.45 0.06 0.00 0.00 0.00 0.00 36.38 35.99 1pux s VAL 51 CO 0.04 -0.04 -0.06 -0.22 0.00 0.00 0.00 175.10 174.82 1pux s LEU 52 N -0.59 3.75 0.04 3.92 0.20 0.75 -2.11 118.68 124.63 1pux s LEU 52 Ca -0.02 -1.45 0.08 0.00 0.69 0.00 0.00 54.13 53.43 1pux s LEU 52 Cb -0.05 -1.61 -0.03 0.00 -0.43 0.00 0.00 46.19 44.08 1pux s LEU 52 CO 0.00 -0.24 -0.24 -0.22 -0.29 0.00 0.00 176.35 175.36 1pux s LEU 53 N 1.12 2.16 -0.25 -0.68 0.20 -1.20 0.21 118.68 120.24 1pux s LEU 53 Ca -0.06 -0.55 -0.10 0.00 0.69 0.00 0.00 54.13 54.12 1pux s LEU 53 Cb -0.20 -1.16 -0.05 0.00 -0.43 0.00 0.00 46.19 44.36 1pux s LEU 53 CO -0.04 0.22 0.14 -0.62 -0.29 0.00 0.00 176.35 175.77 1pux s ASP 54 N -1.15 5.84 0.11 3.68 2.15 -1.24 -3.36 116.67 122.70 1pux s ASP 54 Ca 0.10 0.00 -0.28 0.00 0.43 0.00 0.00 52.55 52.80 1pux s ASP 54 Cb -0.09 -2.06 -0.09 0.00 -0.30 0.00 0.00 42.92 40.38 1pux s ASP 54 CO 0.02 0.01 1.62 0.24 -0.17 0.00 0.00 175.17 176.89 1pux h MET 55 N 7.89 -0.53 -6.09 4.34 2.86 -1.88 -3.39 114.93 118.14 1pux h MET 55 Ca -0.37 0.04 -0.56 0.00 -2.06 0.00 0.00 59.70 56.75 1pux h MET 55 Cb 1.18 0.12 -0.02 0.00 0.06 0.00 0.00 31.60 32.94 1pux h MET 55 CO 0.61 -0.35 1.39 0.15 1.06 0.00 0.00 176.91 179.76 1pux s LYS 56 N -6.02 3.08 -0.03 1.72 1.02 -1.26 -0.94 119.74 117.31 1pux s LYS 56 Ca -0.16 1.54 0.01 0.00 0.02 0.00 0.00 55.97 57.38 1pux s LYS 56 Cb 0.08 -4.31 0.02 0.00 -0.52 0.00 0.00 37.83 33.10 1pux s LYS 56 CO 0.64 -2.16 -0.02 0.42 -0.92 0.00 0.00 175.35 173.31 1pux s ILE 57 N 8.09 0.30 0.22 2.17 -1.09 -1.26 -4.95 121.20 124.69 1pux s ILE 57 Ca 0.87 0.00 -0.30 0.00 -2.23 0.00 0.00 60.65 58.99 1pux s ILE 57 Cb -0.24 -0.37 -0.09 0.00 -1.58 0.00 0.00 42.46 40.18 1pux s ILE 57 CO 0.32 0.17 1.10 -2.16 -1.23 0.00 0.00 174.94 173.14 1pux s PRO 58 N 0.91 4.62 0.00 2.79 0.04 -1.26 -2.35 135.00 139.75 1pux s PRO 58 Ca -0.10 1.76 0.00 0.00 0.04 0.00 0.00 61.00 62.70 1pux s PRO 58 Cb -0.13 -3.24 0.00 0.00 0.04 0.00 0.00 34.50 31.17 1pux s PRO 58 CO -0.01 0.14 0.00 0.41 0.04 0.00 0.00 177.00 177.58 1pux n GLY 59 N 1.68 3.07 0.00 0.56 0.00 -1.26 -4.82 105.19 104.43 1pux n GLY 59 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 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 -2.00 0.00 -0.55 1.61 0.00 -1.14 -5.17 117.12 109.87 1pux n MET 60 Ca 0.00 0.00 -0.24 0.00 -0.00 0.00 0.00 57.70 57.46 1pux n MET 60 Cb 0.00 0.00 0.22 0.00 0.00 0.00 0.00 33.22 33.44 1pux n MET 60 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 175.97 175.57 1pux n ASP 61 N 0.00 -2.73 -2.31 6.12 5.68 -0.99 -4.45 116.55 117.87 1pux n ASP 61 Ca 0.00 -0.89 -0.27 0.00 -0.50 0.00 0.00 54.79 53.13 1pux n ASP 61 Cb 0.00 -0.81 0.02 0.00 -1.14 0.00 0.00 41.12 39.19 1pux n ASP 61 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1pux n GLY 62 N -3.97 6.13 0.12 6.12 0.00 -0.11 -4.68 105.19 108.80 1pux n GLY 62 Ca 0.12 -2.68 -0.21 0.00 0.00 0.00 0.00 46.02 43.25 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 2.27 1.08 0.00 -0.61 2.04 -1.93 -3.20 117.51 117.16 1pux h ILE 63 Ca 0.37 -2.36 -0.26 0.00 1.00 0.00 0.00 64.86 63.61 1pux h ILE 63 Cb 1.11 2.70 -0.04 0.00 -0.74 0.00 0.00 36.82 39.84 1pux h ILE 63 CO 0.90 0.63 -1.47 1.05 0.00 0.00 0.00 178.15 179.27 1pux h GLU 64 N -0.48 0.00 0.78 2.37 -0.00 -1.98 -3.08 114.58 112.19 1pux h GLU 64 Ca -0.28 0.00 -0.04 0.00 -0.00 0.00 0.00 59.36 59.04 1pux h GLU 64 Cb 1.62 0.00 0.01 0.00 -0.00 0.00 0.00 28.75 30.38 1pux h GLU 64 CO 0.01 0.66 -0.37 0.82 -0.00 0.00 0.00 179.01 180.12 1pux h ILE 65 N 0.00 0.00 -0.40 -1.06 2.04 -1.84 0.25 117.51 116.51 1pux h ILE 65 Ca -0.19 -0.02 0.07 0.00 1.00 0.00 0.00 64.86 65.71 1pux h ILE 65 Cb 1.93 0.00 -0.02 0.00 -0.74 0.00 0.00 36.82 37.99 1pux h ILE 65 CO 0.10 0.00 0.27 -0.07 0.00 0.00 0.00 178.15 178.45 1pux h LEU 66 N -1.07 0.22 0.61 1.44 -0.00 -1.72 -0.38 115.31 114.41 1pux h LEU 66 Ca -0.11 0.00 -0.03 0.00 -0.00 0.00 0.00 57.88 57.74 1pux h LEU 66 Cb 0.80 -0.05 0.01 0.00 -0.00 0.00 0.00 40.66 41.42 1pux h LEU 66 CO 0.18 0.14 -0.29 0.11 -0.00 0.00 0.00 178.44 178.58 1pux h LYS 67 N 0.25 -0.79 -0.66 1.13 1.57 -1.36 -2.17 116.57 114.55 1pux h LYS 67 Ca 0.18 0.05 0.19 0.00 -1.87 0.00 0.00 60.65 59.20 1pux h LYS 67 Cb 0.39 0.18 -0.03 0.00 0.08 0.00 0.00 32.23 32.85 1pux h LYS 67 CO -0.03 -0.53 0.48 0.00 -0.57 0.00 0.00 179.45 178.80 1pux h ARG 68 N -0.87 0.00 0.48 3.15 3.08 -0.08 0.30 114.38 120.44 1pux h ARG 68 Ca -0.08 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 59.95 1pux h ARG 68 Cb 0.63 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.68 1pux h ARG 68 CO 0.14 0.00 -0.27 1.98 -1.07 0.00 0.00 179.97 180.75 1pux h MET 69 N 0.00 -0.68 -0.27 0.04 4.05 -0.68 0.74 114.93 118.14 1pux h MET 69 Ca 0.31 0.05 -0.18 0.00 -0.28 0.00 0.00 59.70 59.60 1pux h MET 69 Cb 1.28 0.15 0.00 0.00 -0.80 0.00 0.00 31.60 32.23 1pux h MET 69 CO -0.00 -0.45 -0.54 1.57 0.23 0.00 0.00 176.91 177.72 1pux h LYS 70 N -0.70 0.84 -0.18 0.39 5.09 -0.61 -2.40 116.57 119.00 1pux h LYS 70 Ca -0.06 -0.54 0.01 0.00 0.09 0.00 0.00 60.65 60.15 1pux h LYS 70 Cb 0.56 0.07 -0.01 0.00 0.10 0.00 0.00 32.23 32.95 1pux h LYS 70 CO 0.08 1.17 0.12 0.28 -2.09 0.00 0.00 179.45 179.01 1pux h VAL 71 N 0.61 1.03 -0.27 0.07 2.07 -0.34 -0.80 116.25 118.62 1pux h VAL 71 Ca 0.01 -0.07 -0.19 0.00 0.82 0.00 0.00 66.70 67.27 1pux h VAL 71 Cb 1.15 0.80 0.00 0.00 -1.52 0.00 0.00 31.29 31.72 1pux h VAL 71 CO 0.12 0.04 -0.56 0.40 0.02 0.00 0.00 177.57 177.59 1pux h ILE 72 N 0.21 1.28 -2.70 4.57 1.08 0.75 -3.47 117.51 119.23 1pux h ILE 72 Ca 0.07 -1.75 -0.02 0.00 -0.39 0.00 0.00 64.86 62.77 1pux h ILE 72 Cb 0.02 1.69 -0.14 0.00 -3.07 0.00 0.00 36.82 35.32 1pux h ILE 72 CO -0.01 0.57 0.23 -1.81 -0.69 0.00 0.00 178.15 176.44 1pux s ASP 73 N -6.94 -0.57 -0.01 1.72 1.01 -0.31 -5.04 116.67 106.53 1pux s ASP 73 Ca -0.11 0.17 0.15 0.00 0.71 0.00 0.00 52.55 53.47 1pux s ASP 73 Cb 0.10 0.57 -0.19 0.00 1.01 0.00 0.00 42.92 44.40 1pux s ASP 73 CO 0.89 -0.85 0.51 -1.84 0.21 0.00 0.00 175.17 174.09 1pux n GLU 74 N -0.07 1.48 0.17 8.23 0.28 -1.24 -3.91 120.64 125.58 1pux n GLU 74 Ca -0.17 -0.05 0.14 0.00 -0.16 0.00 0.00 57.16 56.91 1pux n GLU 74 Cb 0.63 -1.26 0.50 0.00 1.43 0.00 0.00 31.44 32.74 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 -3.38 -1.84 7.08 -1.95 -3.44 115.58 112.05 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 0.48 0.00 0.05 0.00 -2.08 0.00 0.00 38.32 36.77 1pux h ASN 75 CO 0.00 0.00 0.73 -0.51 -2.08 0.00 0.00 177.43 175.57 1pux s ILE 76 N -3.37 2.82 -0.27 6.14 2.07 -1.26 -5.00 121.20 122.34 1pux s ILE 76 Ca 0.05 0.69 0.03 0.00 -1.41 0.00 0.00 60.65 60.00 1pux s ILE 76 Cb 0.09 -3.44 0.07 0.00 0.13 0.00 0.00 42.46 39.31 1pux s ILE 76 CO 0.49 0.11 -0.07 -0.60 -1.91 0.00 0.00 174.94 172.96 1pux s ARG 77 N -0.31 2.00 0.01 3.50 3.52 -1.26 -4.96 118.95 121.45 1pux s ARG 77 Ca 0.58 -1.35 -0.01 0.00 -0.13 0.00 0.00 55.73 54.82 1pux s ARG 77 Cb -0.40 -2.87 -0.01 0.00 -1.56 0.00 0.00 34.95 30.11 1pux s ARG 77 CO 0.42 -0.63 0.01 0.54 -0.81 0.00 0.00 175.30 174.82 1pux s VAL 78 N 1.13 0.09 -0.01 7.11 0.11 -1.26 -3.81 120.40 123.76 1pux s VAL 78 Ca -0.05 -0.76 0.04 0.00 -2.93 0.00 0.00 61.98 58.27 1pux s VAL 78 Cb -0.20 -0.27 -0.03 0.00 -1.53 0.00 0.00 36.38 34.36 1pux s VAL 78 CO -0.06 -0.42 -0.12 -0.63 -3.33 0.00 0.00 175.10 170.54 1pux s ILE 79 N -1.27 3.25 0.17 7.04 1.01 -0.90 -3.32 121.20 127.18 1pux s ILE 79 Ca -0.14 -0.82 0.05 0.00 0.00 0.00 0.00 60.65 59.74 1pux s ILE 79 Cb -0.08 -2.35 -0.04 0.00 0.01 0.00 0.00 42.46 40.00 1pux s ILE 79 CO -0.00 0.47 0.11 0.27 0.00 0.00 0.00 174.94 175.79 1pux s ILE 80 N -0.87 4.34 -0.02 2.92 -5.25 -1.23 -3.25 121.20 117.84 1pux s ILE 80 Ca 0.14 -1.15 -0.00 0.00 -0.99 0.00 0.00 60.65 58.64 1pux s ILE 80 Cb -0.11 -3.21 0.03 0.00 2.95 0.00 0.00 42.46 42.12 1pux s ILE 80 CO 0.04 -0.12 0.03 0.00 -1.79 0.00 0.00 174.94 173.11 1pux s MET 81 N -3.09 -0.03 -0.27 0.37 0.23 -1.22 -1.60 119.30 113.69 1pux s MET 81 Ca 0.30 0.22 -0.27 0.00 -1.03 0.00 0.00 55.69 54.92 1pux s MET 81 Cb -0.10 -0.32 0.17 0.00 -1.53 0.00 0.00 34.83 33.05 1pux s MET 81 CO 0.23 -0.20 1.28 -0.08 -2.03 0.00 0.00 175.02 174.22 1pux s THR 82 N 1.31 0.00 0.86 3.16 -1.32 0.21 -3.63 115.64 116.23 1pux s THR 82 Ca -0.06 0.00 -0.13 0.00 -1.21 0.00 0.00 61.69 60.29 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 0.80 0.00 -2.21 0.00 0.00 174.62 173.18 1pux n ALA 83 N 1.28 -1.31 -0.86 11.08 0.00 -1.26 -3.75 120.51 125.70 1pux n ALA 83 Ca -0.08 -0.45 -0.09 0.00 0.00 0.00 0.00 53.44 52.82 1pux n ALA 83 Cb 0.57 -2.02 -0.12 0.00 0.00 0.00 0.00 19.45 17.88 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 0.00 -0.06 0.00 4.11 -1.26 -3.73 117.16 112.81 1pux n TYR 84 Ca 0.10 -1.35 -0.04 0.00 -0.00 0.00 0.00 57.90 56.62 1pux n TYR 84 Cb 0.52 -1.30 -0.12 0.00 -0.00 0.00 0.00 39.34 38.44 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 2.26 -0.71 2.48 -7.48 0.00 -1.26 -4.59 105.19 95.88 1pux n GLY 85 Ca 0.31 -0.27 -0.27 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.44 3.40 -0.35 1.61 0.28 -1.24 -4.84 120.64 117.05 1pux n GLU 86 Ca -0.19 -4.49 0.26 0.00 -0.16 0.00 0.00 57.16 52.58 1pux n GLU 86 Cb 0.86 -2.24 0.51 0.00 1.43 0.00 0.00 31.44 32.00 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 2.58 0.46 -1.22 -1.84 3.38 -1.83 1.45 115.31 118.29 1pux h LEU 87 Ca 0.29 0.16 0.27 0.00 0.09 0.00 0.00 57.88 58.70 1pux h LEU 87 Cb 0.93 0.12 -0.11 0.00 0.09 0.00 0.00 40.66 41.68 1pux h LEU 87 CO 0.84 -0.11 0.65 -0.78 0.09 0.00 0.00 178.44 179.14 1pux h ASP 88 N 0.30 0.52 0.11 -0.43 3.58 -1.98 1.49 116.42 120.00 1pux h ASP 88 Ca 0.73 0.11 -0.19 0.00 0.42 0.00 0.00 57.03 58.10 1pux h ASP 88 Cb 1.81 0.03 0.01 0.00 1.72 0.00 0.00 39.33 42.90 1pux h ASP 88 CO -0.53 0.06 -0.90 -0.03 -2.88 0.00 0.00 179.24 174.97 1pux h MET 89 N 0.43 0.23 -0.75 0.28 4.05 0.16 -3.20 114.93 116.14 1pux h MET 89 Ca 0.64 -0.40 0.04 0.00 -0.28 0.00 0.00 59.70 59.70 1pux h MET 89 Cb 1.49 0.15 -0.05 0.00 -0.80 0.00 0.00 31.60 32.39 1pux h MET 89 CO -0.39 1.19 0.46 0.82 0.23 0.00 0.00 176.91 179.23 1pux h ILE 90 N -0.46 1.08 -0.29 1.77 2.04 -0.07 -1.48 117.51 120.10 1pux h ILE 90 Ca -0.18 -0.31 0.06 0.00 1.00 0.00 0.00 64.86 65.43 1pux h ILE 90 Cb 1.58 0.11 -0.05 0.00 -0.74 0.00 0.00 36.82 37.72 1pux h ILE 90 CO 0.09 0.16 -0.05 1.56 0.00 0.00 0.00 178.15 179.91 1pux h GLN 91 N 0.89 0.03 -0.10 2.37 1.08 0.19 0.40 115.11 119.97 1pux h GLN 91 Ca 0.31 -0.00 0.03 0.00 -1.45 0.00 0.00 58.65 57.54 1pux h GLN 91 Cb 0.06 -0.01 -0.03 0.00 -0.05 0.00 0.00 27.48 27.45 1pux h GLN 91 CO -0.13 0.02 -0.09 0.93 -0.95 0.00 0.00 178.83 178.61 1pux h GLU 92 N 0.03 -0.11 -0.73 1.46 5.08 -1.37 0.18 114.58 119.11 1pux h GLU 92 Ca 0.14 0.01 0.13 0.00 -1.00 0.00 0.00 59.36 58.64 1pux h GLU 92 Cb 0.21 0.02 -0.05 0.00 0.50 0.00 0.00 28.75 29.43 1pux h GLU 92 CO -0.28 -0.07 0.49 0.66 -1.00 0.00 0.00 179.01 178.80 1pux h SER 93 N -0.11 0.44 0.04 1.42 4.64 -0.67 1.30 113.55 120.60 1pux h SER 93 Ca 0.07 0.02 -0.00 0.00 -0.47 0.00 0.00 61.79 61.41 1pux h SER 93 Cb 0.21 -0.07 0.00 0.00 -0.31 0.00 0.00 62.40 62.23 1pux h SER 93 CO -0.17 0.24 -0.02 0.50 -0.87 0.00 0.00 176.83 176.52 1pux h LYS 94 N 0.48 -0.05 0.00 4.77 3.11 0.57 -2.66 116.57 122.80 1pux h LYS 94 Ca 0.35 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 58.19 1pux h LYS 94 Cb 0.70 0.01 0.00 0.00 -1.00 0.00 0.00 32.23 31.94 1pux h LYS 94 CO -0.12 0.41 0.00 0.39 -2.81 0.00 0.00 179.45 177.32 1pux n GLU 95 N -4.89 0.07 0.22 1.90 -0.58 0.48 -2.02 120.64 115.82 1pux n GLU 95 Ca -0.08 0.26 0.15 0.00 -0.42 0.00 0.00 57.16 57.06 1pux n GLU 95 Cb 0.24 -1.63 0.53 0.00 -0.57 0.00 0.00 31.44 30.02 1pux n GLU 95 CO 0.00 0.00 0.00 -0.07 -0.48 0.00 0.00 177.13 176.58 1pux h LEU 96 N 0.00 0.00 0.00 -4.62 4.07 0.19 -3.46 115.31 111.49 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 0.36 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.10 1pux h LEU 96 CO 0.00 0.00 0.00 0.61 -1.08 0.00 0.00 178.44 177.97 1pux n GLY 97 N 0.30 1.80 3.80 0.83 0.00 -0.86 -4.71 105.19 106.36 1pux n GLY 97 Ca 0.02 0.00 -0.36 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 3.32 0.16 4.61 0.00 -1.03 -4.84 121.76 121.98 1pux s ALA 98 Ca 0.00 0.32 -0.20 0.00 0.00 0.00 0.00 51.96 52.07 1pux s ALA 98 Cb 0.00 -2.98 0.06 0.00 0.00 0.00 0.00 23.12 20.20 1pux s ALA 98 CO 0.00 0.26 1.64 -0.07 0.00 0.00 0.00 175.76 177.59 1pux h LEU 99 N 3.29 -0.64 0.00 0.00 -0.00 -1.88 -3.46 115.31 112.62 1pux h LEU 99 Ca -0.47 0.14 0.04 0.00 -0.00 0.00 0.00 57.88 57.58 1pux h LEU 99 Cb 1.19 0.33 -0.00 0.00 -0.00 0.00 0.00 40.66 42.18 1pux h LEU 99 CO 0.65 -0.23 0.29 1.07 -0.00 0.00 0.00 178.44 180.22 1pux n THR 100 N -5.36 0.00 -3.85 0.22 5.66 -1.26 -5.12 114.28 104.56 1pux n THR 100 Ca 0.00 -0.57 -0.24 0.00 -3.05 0.00 0.00 64.05 60.20 1pux n THR 100 Cb 0.27 0.63 -0.17 0.00 -1.55 0.00 0.00 70.33 69.51 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 -3.81 0.96 0.20 1.09 -3.43 -1.26 -3.47 115.29 105.57 1pux s HIS 101 Ca 0.13 -0.37 0.06 0.00 -0.80 0.00 0.00 55.06 54.08 1pux s HIS 101 Cb -0.03 -0.94 -0.04 0.00 -1.43 0.00 0.00 32.58 30.14 1pux s HIS 101 CO 0.06 -0.38 0.15 -0.06 -2.00 0.00 0.00 174.74 172.51 1pux s PHE 102 N 1.79 3.11 0.07 0.38 0.08 -0.63 -5.00 117.98 117.79 1pux s PHE 102 Ca 0.04 -0.06 0.07 0.00 0.12 0.00 0.00 56.93 57.09 1pux s PHE 102 Cb -0.13 -1.45 -0.04 0.00 -0.57 0.00 0.00 43.02 40.83 1pux s PHE 102 CO -0.06 0.52 -0.14 0.00 -0.10 0.00 0.00 175.22 175.45 1pux s ALA 103 N -1.91 2.80 0.04 5.36 0.00 -1.25 0.66 121.76 127.46 1pux s ALA 103 Ca 0.32 -1.22 -0.07 0.00 0.00 0.00 0.00 51.96 50.98 1pux s ALA 103 Cb -0.09 -0.83 -0.01 0.00 0.00 0.00 0.00 23.12 22.19 1pux s ALA 103 CO 0.24 0.61 0.38 1.63 0.00 0.00 0.00 175.76 178.61 1pux n LYS 104 N 1.11 -0.11 -2.31 0.00 5.02 -1.26 -2.52 118.16 118.10 1pux n LYS 104 Ca -0.15 0.37 -0.36 0.00 -2.02 0.00 0.00 58.31 56.15 1pux n LYS 104 Cb 0.52 -0.54 -0.04 0.00 -0.02 0.00 0.00 35.03 34.95 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 -5.13 3.04 0.12 1.97 0.04 -1.26 -4.94 135.00 128.84 1pux s PRO 105 Ca -0.03 -0.45 0.06 0.00 0.04 0.00 0.00 61.00 60.62 1pux s PRO 105 Cb 0.03 -4.93 -0.04 0.00 0.04 0.00 0.00 34.50 29.60 1pux s PRO 105 CO 0.15 -2.67 -0.14 -0.59 0.04 0.00 0.00 177.00 173.79 1pux s PHE 106 N 7.43 1.39 0.00 0.56 -0.12 -1.05 -5.14 117.98 121.05 1pux s PHE 106 Ca 0.56 -0.57 0.05 0.00 -0.05 0.00 0.00 56.93 56.91 1pux s PHE 106 Cb -0.05 -0.73 -0.03 0.00 -0.63 0.00 0.00 43.02 41.58 1pux s PHE 106 CO 0.02 0.14 -0.12 0.34 -0.05 0.00 0.00 175.22 175.54 1pux s ASP 107 N -2.51 4.19 0.25 1.98 2.15 -1.26 -5.01 116.67 116.47 1pux s ASP 107 Ca 0.09 -0.25 0.08 0.00 0.43 0.00 0.00 52.55 52.90 1pux s ASP 107 Cb -0.04 -0.86 0.29 0.00 -0.30 0.00 0.00 42.92 42.01 1pux s ASP 107 CO 0.03 0.29 1.58 0.40 -0.17 0.00 0.00 175.17 177.30 1pux h ILE 108 N 3.96 1.42 -0.75 4.11 1.08 -2.01 -1.66 117.51 123.66 1pux h ILE 108 Ca -0.48 -2.09 -0.04 0.00 -0.39 0.00 0.00 64.86 61.86 1pux h ILE 108 Cb 1.16 2.10 -0.03 0.00 -3.07 0.00 0.00 36.82 36.98 1pux h ILE 108 CO 0.51 0.61 0.30 -0.78 -0.69 0.00 0.00 178.15 178.09 1pux h ASP 109 N 0.08 1.04 1.11 1.72 3.58 -1.99 0.18 116.42 122.14 1pux h ASP 109 Ca -0.01 -0.18 -0.10 0.00 0.42 0.00 0.00 57.03 57.17 1pux h ASP 109 Cb 1.12 -0.27 -0.01 0.00 1.72 0.00 0.00 39.33 41.89 1pux h ASP 109 CO 0.09 0.93 -0.46 1.05 -2.88 0.00 0.00 179.24 177.97 1pux h GLU 110 N 1.09 0.00 0.00 0.28 4.11 -1.94 -2.87 114.58 115.25 1pux h GLU 110 Ca 0.25 0.00 -0.06 0.00 0.07 0.00 0.00 59.36 59.62 1pux h GLU 110 Cb 0.22 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.46 1pux h GLU 110 CO -0.02 0.46 -0.28 0.82 0.07 0.00 0.00 179.01 180.06 1pux h ILE 111 N 0.00 0.51 0.00 -1.06 2.04 -0.51 -2.96 117.51 115.53 1pux h ILE 111 Ca -0.00 -1.60 0.00 0.00 1.00 0.00 0.00 64.86 64.26 1pux h ILE 111 Cb 1.14 2.15 0.00 0.00 -0.74 0.00 0.00 36.82 39.37 1pux h ILE 111 CO 0.06 0.28 0.00 0.03 0.00 0.00 0.00 178.15 178.52 1pux h ARG 112 N 0.00 0.00 0.00 2.37 3.08 -0.43 -0.77 114.38 118.63 1pux h ARG 112 Ca -0.00 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 60.02 1pux h ARG 112 Cb 1.13 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 31.18 1pux h ARG 112 CO 0.04 0.00 -0.16 0.22 -1.07 0.00 0.00 179.97 178.99 1pux h ASP 113 N 0.00 0.00 0.08 7.04 3.58 -1.57 -3.21 116.42 122.34 1pux h ASP 113 Ca 0.00 -0.49 -0.01 0.00 0.42 0.00 0.00 57.03 56.95 1pux h ASP 113 Cb 0.54 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.59 1pux h ASP 113 CO 0.00 0.84 -0.03 0.00 -2.88 0.00 0.00 179.24 177.17 1pux h ALA 114 N -0.51 1.49 0.00 -0.78 0.00 -1.52 0.27 119.26 118.21 1pux h ALA 114 Ca -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.83 1pux h ALA 114 Cb 0.61 -0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.39 1pux h ALA 114 CO -0.02 0.04 -0.10 0.28 0.00 0.00 0.00 179.25 179.44 1pux h VAL 115 N 0.00 0.28 0.00 0.00 2.07 -1.22 0.50 116.25 117.89 1pux h VAL 115 Ca -0.00 -0.75 0.00 0.00 0.82 0.00 0.00 66.70 66.77 1pux h VAL 115 Cb 0.08 1.58 0.00 0.00 -1.52 0.00 0.00 31.29 31.43 1pux h VAL 115 CO 0.00 0.10 0.00 1.17 0.02 0.00 0.00 177.57 178.87 1pux n LYS 116 N -3.27 0.21 -0.03 1.57 4.81 0.96 -0.96 118.16 121.46 1pux n LYS 116 Ca 0.00 0.27 -0.01 0.00 -0.87 0.00 0.00 58.31 57.70 1pux n LYS 116 Cb 0.34 -1.80 -0.08 0.00 0.02 0.00 0.00 35.03 33.52 1pux n LYS 116 CO 0.00 0.00 0.00 0.36 1.17 0.00 0.00 177.40 178.93 1pux n LYS 117 N -2.18 1.57 -0.03 1.64 2.85 -0.49 -4.64 118.16 116.87 1pux n LYS 117 Ca 0.05 -0.04 -0.15 0.00 -1.05 0.00 0.00 58.31 57.11 1pux n LYS 117 Cb 0.35 -1.24 -0.13 0.00 -0.65 0.00 0.00 35.03 33.36 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 0.00 0.16 -3.94 5.58 3.20 0.02 -3.47 116.97 118.52 1pux h TYR 118 Ca -0.15 -0.11 -0.30 0.00 3.14 0.00 0.00 58.73 61.31 1pux h TYR 118 Cb 1.12 -0.01 -0.25 0.00 1.54 0.00 0.00 36.73 39.13 1pux h TYR 118 CO 0.00 1.03 -0.74 -1.17 -1.64 0.00 0.00 178.16 175.64 1pux s LEU 119 N -8.24 2.14 -0.68 2.82 1.98 -0.13 -5.04 118.68 111.54 1pux s LEU 119 Ca -0.17 -0.34 -0.06 0.00 -2.89 0.00 0.00 54.13 50.66 1pux s LEU 119 Cb -0.01 -0.22 -0.13 0.00 0.66 0.00 0.00 46.19 46.49 1pux s LEU 119 CO 0.73 -0.08 2.64 -0.81 -1.89 0.00 0.00 176.35 176.94 1pux n PRO 120 N 2.14 2.21 -2.70 0.98 -0.04 -1.26 -4.11 135.00 132.22 1pux n PRO 120 Ca -0.18 -1.32 -0.24 0.00 -0.04 0.00 0.00 63.50 61.73 1pux n PRO 120 Cb 0.56 -2.28 0.03 0.00 -0.04 0.00 0.00 33.50 31.77 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 0.07 3.40 0.31 1.53 2.96 -1.26 -5.01 118.68 120.67 1pux s LEU 121 Ca 0.51 0.33 -0.27 0.00 -0.22 0.00 0.00 54.13 54.49 1pux s LEU 121 Cb 0.18 -3.18 -0.14 0.00 0.50 0.00 0.00 46.19 43.55 1pux s LEU 121 CO -0.02 -0.96 0.87 1.17 -1.32 0.00 0.00 176.35 176.09 1pux n LYS 122 N -2.33 1.04 -2.99 1.98 0.00 -1.26 -4.87 118.16 109.74 1pux n LYS 122 Ca 0.04 0.37 -0.40 0.00 0.00 0.00 0.00 58.31 58.32 1pux n LYS 122 Cb 0.58 -1.69 -0.05 0.00 0.00 0.00 0.00 35.03 33.88 1pux n LYS 122 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.40 175.86 1pux s SER 123 N -0.70 7.12 0.00 3.14 1.04 -1.26 -4.92 113.70 118.12 1pux s SER 123 Ca 0.60 1.34 0.00 0.00 0.48 0.00 0.00 55.95 58.38 1pux s SER 123 Cb -0.71 -2.45 0.00 0.00 0.10 0.00 0.00 66.02 62.96 1pux s SER 123 CO 0.59 -0.08 0.12 -3.20 0.98 0.00 0.00 173.24 171.65