#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2bux s LEU 5 N 0.00 4.31 0.09 4.31 1.02 -1.26 -5.10 118.68 122.05 2bux s LEU 5 Ca 0.00 0.15 -0.11 0.00 0.02 0.00 0.00 54.13 54.19 2bux s LEU 5 Cb 0.00 -2.92 -0.06 0.00 0.02 0.00 0.00 46.19 43.23 2bux s LEU 5 CO 0.00 -0.03 0.43 -0.54 0.02 0.00 0.00 176.35 176.23 2bux s LYS 6 N -3.64 3.82 0.33 1.70 1.02 -1.26 -5.04 119.74 116.67 2bux s LYS 6 Ca 0.35 0.26 -0.29 0.00 0.02 0.00 0.00 55.97 56.31 2bux s LYS 6 Cb -0.10 -3.00 -0.12 0.00 -0.52 0.00 0.00 37.83 34.08 2bux s LYS 6 CO 0.29 0.56 1.37 -1.91 -0.92 0.00 0.00 175.35 174.73 2bux n GLU 7 N 0.97 2.26 -1.67 1.68 2.13 -1.26 -4.90 120.64 119.84 2bux n GLU 7 Ca -0.08 0.79 -0.46 0.00 0.66 0.00 0.00 57.16 58.08 2bux n GLU 7 Cb 0.52 -2.43 -0.04 0.00 0.27 0.00 0.00 31.44 29.77 2bux n GLU 7 CO 0.00 0.00 0.00 2.41 -0.41 0.00 0.00 177.13 179.13 2bux n THR 8 N 0.72 0.30 -2.06 6.31 -1.04 -1.26 -4.91 114.28 112.34 2bux n THR 8 Ca 0.05 -0.08 -0.41 0.00 -2.04 0.00 0.00 64.05 61.58 2bux n THR 8 Cb 0.36 -1.52 -0.02 0.00 -1.82 0.00 0.00 70.33 67.33 2bux n THR 8 CO 0.00 0.00 0.00 -2.16 -0.64 0.00 0.00 175.07 172.27 2bux s PRO 9 N 0.48 4.31 0.66 -2.82 0.04 -1.26 -5.01 135.00 131.39 2bux s PRO 9 Ca 0.75 2.27 -0.15 0.00 0.04 0.00 0.00 61.00 63.91 2bux s PRO 9 Cb -0.67 -3.08 -0.00 0.00 0.04 0.00 0.00 34.50 30.79 2bux s PRO 9 CO 0.42 -0.29 1.10 0.45 0.04 0.00 0.00 177.00 178.72 2bux s SER 10 N -0.16 5.15 0.03 6.66 0.15 -1.26 -5.08 113.70 119.20 2bux s SER 10 Ca 0.53 1.96 -0.04 0.00 0.70 0.00 0.00 55.95 59.10 2bux s SER 10 Cb -0.41 -2.55 -0.01 0.00 -1.71 0.00 0.00 66.02 61.34 2bux s SER 10 CO 0.50 -1.60 0.06 -1.10 1.20 0.00 0.00 173.24 172.30 2bux s GLN 11 N -4.15 0.49 0.71 5.44 -1.52 -1.20 -4.93 119.66 114.50 2bux s GLN 11 Ca 0.66 -0.69 -0.16 0.00 -1.95 0.00 0.00 55.36 53.21 2bux s GLN 11 Cb -0.20 0.19 -0.02 0.00 -0.22 0.00 0.00 33.01 32.77 2bux s GLN 11 CO 0.42 -0.11 0.77 -2.37 -0.25 0.00 0.00 175.29 173.74 2bux n THR 12 N 1.06 2.36 0.22 -0.19 5.66 -1.20 -4.75 114.28 117.45 2bux n THR 12 Ca -0.21 -0.39 0.11 0.00 -3.05 0.00 0.00 64.05 60.51 2bux n THR 12 Cb 0.57 -0.93 0.44 0.00 -1.55 0.00 0.00 70.33 68.86 2bux n THR 12 CO 0.00 0.00 0.00 1.23 -3.05 0.00 0.00 175.07 173.25 2bux h GLY 13 N -0.27 0.00 0.00 1.09 0.00 -1.74 -3.49 103.07 98.65 2bux h GLY 13 Ca -0.46 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.87 2bux h GLY 13 CO 0.45 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.60 2bux n GLY 14 N 0.29 -1.22 0.29 4.60 0.00 -1.26 -3.86 105.19 104.03 2bux n GLY 14 Ca 0.01 -1.61 0.19 0.00 0.00 0.00 0.00 46.02 44.61 2bux n GLY 14 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2bux h PRO 15 N 0.00 0.00 -0.11 1.61 0.13 -1.93 -2.86 132.00 128.84 2bux h PRO 15 Ca 0.00 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.13 2bux h PRO 15 Cb 0.00 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.13 2bux h PRO 15 CO 0.00 0.00 -0.01 0.66 -0.23 0.00 0.00 178.00 178.42 2bux n TYR 16 N -2.84 0.39 -0.15 1.56 4.01 -1.26 -4.71 117.16 114.15 2bux n TYR 16 Ca -0.02 -0.96 0.05 0.00 -0.16 0.00 0.00 57.90 56.80 2bux n TYR 16 Cb 0.09 -0.22 0.35 0.00 -0.31 0.00 0.00 39.34 39.25 2bux n TYR 16 CO 0.00 0.00 0.00 -0.24 -0.46 0.00 0.00 176.86 176.16 2bux h VAL 17 N 0.74 1.08 0.00 -0.72 3.04 -1.61 0.13 116.25 118.91 2bux h VAL 17 Ca 0.00 -0.26 0.00 0.00 -1.01 0.00 0.00 66.70 65.43 2bux h VAL 17 Cb 1.19 0.25 0.00 0.00 -2.01 0.00 0.00 31.29 30.71 2bux h VAL 17 CO 0.09 0.14 0.00 0.00 -1.01 0.00 0.00 177.57 176.79 2bux n HIS 18 N -4.46 0.00 -0.12 3.17 1.44 -1.26 -2.05 115.22 111.94 2bux n HIS 18 Ca 0.08 0.00 -0.22 0.00 -2.01 0.00 0.00 57.72 55.58 2bux n HIS 18 Cb 0.14 -0.24 -0.09 0.00 0.12 0.00 0.00 29.99 29.92 2bux n HIS 18 CO 0.00 0.00 0.00 -0.89 -2.81 0.00 0.00 176.34 172.64 2bux n ILE 19 N -1.24 1.31 0.19 0.61 5.41 -0.41 -4.05 119.36 121.18 2bux n ILE 19 Ca 0.16 -0.40 0.05 0.00 1.00 0.00 0.00 62.75 63.56 2bux n ILE 19 Cb 0.22 -1.61 0.48 0.00 -0.71 0.00 0.00 39.64 38.02 2bux n ILE 19 CO 0.00 0.00 0.00 1.23 0.00 0.00 0.00 176.55 177.78 2bux h GLY 20 N 0.20 0.10 -0.68 7.39 0.00 -0.84 -2.24 103.07 107.00 2bux h GLY 20 Ca -0.57 -0.06 0.00 0.00 0.00 0.00 0.00 47.33 46.71 2bux h GLY 20 CO -0.25 0.05 -0.37 1.04 0.00 0.00 0.00 176.54 177.01 2bux n LEU 21 N -4.35 1.78 -3.18 3.11 4.77 -0.87 -4.39 117.00 113.87 2bux n LEU 21 Ca -0.02 -0.62 -0.18 0.00 -0.03 0.00 0.00 56.01 55.16 2bux n LEU 21 Cb 0.22 -0.04 -0.03 0.00 -2.33 0.00 0.00 43.42 41.25 2bux n LEU 21 CO 0.36 0.33 -0.22 0.18 -1.33 0.00 0.00 177.39 176.71 2bux n LEU 22 N -0.12 0.72 -0.23 2.23 4.77 -1.12 -4.94 117.00 118.31 2bux n LEU 22 Ca 0.11 -4.96 -0.02 0.00 -0.03 0.00 0.00 56.01 51.11 2bux n LEU 22 Cb 0.44 0.72 0.10 0.00 -2.33 0.00 0.00 43.42 42.34 2bux n LEU 22 CO 0.27 2.27 1.10 1.55 -1.33 0.00 0.00 177.39 181.25 2bux h PRO 23 N 3.05 0.69 -0.66 3.23 0.13 -1.61 -2.55 132.00 134.27 2bux h PRO 23 Ca 0.09 -0.04 0.14 0.00 -0.87 0.00 0.00 66.00 65.32 2bux h PRO 23 Cb 0.97 -0.15 -0.12 0.00 0.13 0.00 0.00 31.00 31.82 2bux h PRO 23 CO 0.49 0.45 -0.09 -0.22 -0.23 0.00 0.00 178.00 178.41 2bux h LYS 24 N 0.71 0.05 0.00 0.86 3.11 -1.87 0.43 116.57 119.86 2bux h LYS 24 Ca 0.30 -0.00 0.00 0.00 -2.81 0.00 0.00 60.65 58.13 2bux h LYS 24 Cb 0.16 -0.01 0.00 0.00 -1.00 0.00 0.00 32.23 31.38 2bux h LYS 24 CO -0.17 0.03 0.00 1.96 -2.81 0.00 0.00 179.45 178.46 2bux h GLN 25 N 0.05 0.00 -0.54 1.90 4.20 -1.79 -1.25 115.11 117.68 2bux h GLN 25 Ca 0.34 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.05 2bux h GLN 25 Cb 0.54 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.32 2bux h GLN 25 CO -0.63 0.00 0.00 0.00 -0.67 0.00 0.00 178.83 177.53 2bux n ALA 26 N -1.85 3.60 -2.68 3.87 0.00 0.14 -4.92 120.51 118.65 2bux n ALA 26 Ca 0.01 -1.93 -0.19 0.00 0.00 0.00 0.00 53.44 51.33 2bux n ALA 26 Cb 0.22 -1.03 0.01 0.00 0.00 0.00 0.00 19.45 18.65 2bux n ALA 26 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 2bux n ASN 27 N 0.53 -5.54 -4.18 0.00 3.02 -0.47 -4.96 115.26 103.65 2bux n ASN 27 Ca 0.26 -0.15 -0.40 0.00 -0.03 0.00 0.00 54.58 54.26 2bux n ASN 27 Cb 1.09 -4.47 -0.09 0.00 -0.61 0.00 0.00 39.78 35.71 2bux n ASN 27 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 2bux s ILE 28 N -3.03 4.07 -1.35 2.41 1.01 -0.27 -4.99 121.20 119.04 2bux s ILE 28 Ca 0.15 -2.14 -0.09 0.00 0.00 0.00 0.00 60.65 58.57 2bux s ILE 28 Cb -0.07 -3.67 0.11 0.00 0.01 0.00 0.00 42.46 38.84 2bux s ILE 28 CO 0.19 -0.81 2.14 -0.62 0.00 0.00 0.00 174.94 175.85 2bux n GLU 29 N 4.48 3.68 0.05 2.79 1.02 -1.26 -3.51 120.64 127.89 2bux n GLU 29 Ca -0.02 -3.22 0.01 0.00 -0.02 0.00 0.00 57.16 53.91 2bux n GLU 29 Cb 0.41 -2.92 -0.06 0.00 -0.02 0.00 0.00 31.44 28.84 2bux n GLU 29 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 2bux h VAL 30 N 3.49 0.53 -3.74 2.62 2.07 -1.94 -3.48 116.25 115.81 2bux h VAL 30 Ca 0.53 -1.98 -0.68 0.00 0.82 0.00 0.00 66.70 65.39 2bux h VAL 30 Cb 0.53 2.07 -0.19 0.00 -1.52 0.00 0.00 31.29 32.18 2bux h VAL 30 CO 1.66 0.30 -0.75 -0.36 0.02 0.00 0.00 177.57 178.45 2bux s PHE 31 N -2.95 2.72 -0.08 1.57 2.99 -1.26 -5.03 117.98 115.95 2bux s PHE 31 Ca -0.02 -0.15 -0.25 0.00 0.00 0.00 0.00 56.93 56.51 2bux s PHE 31 Cb 0.09 -1.51 -0.27 0.00 0.00 0.00 0.00 43.02 41.33 2bux s PHE 31 CO 0.80 0.34 0.91 1.49 -0.00 0.00 0.00 175.22 178.76 2bux h GLU 32 N 4.33 0.17 -4.93 0.44 4.81 -2.01 -3.43 114.58 113.96 2bux h GLU 32 Ca -0.48 -0.23 -0.64 0.00 -0.13 0.00 0.00 59.36 57.87 2bux h GLU 32 Cb 1.16 0.08 -0.19 0.00 0.63 0.00 0.00 28.75 30.43 2bux h GLU 32 CO 0.51 1.05 -0.56 -1.01 -0.73 0.00 0.00 179.01 178.26 2bux s HIS 33 N -2.64 3.17 -0.02 0.92 3.76 -1.26 -5.07 115.29 114.14 2bux s HIS 33 Ca -0.16 -0.09 0.05 0.00 -0.15 0.00 0.00 55.06 54.70 2bux s HIS 33 Cb -0.00 -2.32 -0.03 0.00 1.11 0.00 0.00 32.58 31.34 2bux s HIS 33 CO 0.76 -0.23 -0.15 -0.80 -0.85 0.00 0.00 174.74 173.47 2bux s ASN 34 N 1.66 4.01 0.21 1.40 0.01 -1.26 -5.11 114.94 115.85 2bux s ASN 34 Ca 0.07 -0.25 -0.26 0.00 -0.71 0.00 0.00 52.86 51.70 2bux s ASN 34 Cb -0.15 -0.80 -0.08 0.00 0.41 0.00 0.00 41.25 40.62 2bux s ASN 34 CO 0.08 0.32 0.83 -0.76 -1.51 0.00 0.00 177.10 176.06 2bux s LEU 35 N -0.98 4.57 0.00 0.60 1.43 -1.26 -5.05 118.68 117.98 2bux s LEU 35 Ca 0.13 1.73 0.00 0.00 -1.03 0.00 0.00 54.13 54.96 2bux s LEU 35 Cb -0.11 -3.47 0.00 0.00 0.03 0.00 0.00 46.19 42.64 2bux s LEU 35 CO 0.02 0.16 0.00 -0.90 0.23 0.00 0.00 176.35 175.86 2bux n ASP 36 N 1.40 0.00 -1.47 2.29 5.68 -1.26 -4.90 116.55 118.28 2bux n ASP 36 Ca -0.04 -0.46 0.06 0.00 -0.50 0.00 0.00 54.79 53.86 2bux n ASP 36 Cb 0.49 0.00 0.30 0.00 -1.14 0.00 0.00 41.12 40.76 2bux n ASP 36 CO 0.00 0.00 0.00 -0.46 -1.33 0.00 0.00 177.20 175.41 2bux n ASN 37 N -1.05 4.34 -4.19 -1.12 6.94 -0.78 -1.72 115.26 117.67 2bux n ASN 37 Ca 0.00 -2.58 -0.36 0.00 -0.02 0.00 0.00 54.58 51.62 2bux n ASN 37 Cb 0.00 -0.60 -0.13 0.00 -2.36 0.00 0.00 39.78 36.70 2bux n ASN 37 CO 0.00 0.00 0.00 0.21 -1.03 0.00 0.00 177.26 176.44 2bux s ASN 38 N -0.67 5.12 0.00 0.53 3.04 -1.26 -1.66 114.94 120.04 2bux s ASN 38 Ca 0.41 -1.41 0.25 0.00 0.04 0.00 0.00 52.86 52.15 2bux s ASN 38 Cb 0.30 -1.79 0.53 0.00 -1.54 0.00 0.00 41.25 38.75 2bux s ASN 38 CO 0.15 -0.35 1.43 0.18 -3.04 0.00 0.00 177.10 175.46 2bux n LEU 39 N 4.68 1.16 -4.59 3.21 4.32 0.06 -4.86 117.00 120.99 2bux n LEU 39 Ca -0.10 -0.34 -0.41 0.00 -0.02 0.00 0.00 56.01 55.13 2bux n LEU 39 Cb 0.43 -0.11 -0.07 0.00 -1.62 0.00 0.00 43.42 42.06 2bux n LEU 39 CO 0.30 0.22 0.36 -0.69 -1.22 0.00 0.00 177.39 176.36 2bux s VAL 40 N -2.57 4.94 0.37 4.08 1.01 -1.24 -4.64 120.40 122.35 2bux s VAL 40 Ca 0.21 0.74 0.05 0.00 0.00 0.00 0.00 61.98 62.98 2bux s VAL 40 Cb 0.19 -4.00 -0.01 0.00 0.00 0.00 0.00 36.38 32.56 2bux s VAL 40 CO 0.57 -0.17 0.53 -1.10 0.00 0.00 0.00 175.10 174.92 2bux s GLN 41 N 2.59 3.10 0.29 2.72 -0.21 -1.26 -5.00 119.66 121.89 2bux s GLN 41 Ca 0.24 -0.85 0.03 0.00 0.02 0.00 0.00 55.36 54.79 2bux s GLN 41 Cb -0.15 -2.74 0.61 0.00 1.00 0.00 0.00 33.01 31.73 2bux s GLN 41 CO 0.12 -0.04 1.81 0.38 -2.12 0.00 0.00 175.29 175.45 2bux h ASP 42 N 0.74 0.87 -0.55 5.90 -0.00 -1.97 -2.12 116.42 119.30 2bux h ASP 42 Ca -0.46 0.07 0.00 0.00 -0.00 0.00 0.00 57.03 56.64 2bux h ASP 42 Cb 1.26 -0.10 0.00 0.00 -0.00 0.00 0.00 39.33 40.48 2bux h ASP 42 CO 0.54 0.41 0.00 0.59 -0.00 0.00 0.00 179.24 180.79 2bux n ASN 43 N -4.68 3.55 -4.77 4.15 4.13 -1.26 -4.95 115.26 111.44 2bux n ASN 43 Ca 0.20 -2.19 -0.41 0.00 1.68 0.00 0.00 54.58 53.86 2bux n ASN 43 Cb 0.43 -0.46 -0.02 0.00 -1.54 0.00 0.00 39.78 38.19 2bux n ASN 43 CO 0.00 0.00 0.00 -0.89 0.28 0.00 0.00 177.26 176.65 2bux s THR 44 N -1.52 2.60 0.28 3.41 2.01 -0.80 -4.85 115.64 116.76 2bux s THR 44 Ca 0.40 0.59 -0.03 0.00 0.31 0.00 0.00 61.69 62.96 2bux s THR 44 Cb 0.24 -3.38 -0.05 0.00 0.01 0.00 0.00 72.50 69.32 2bux s THR 44 CO 0.23 0.14 0.53 -1.10 -0.69 0.00 0.00 174.62 173.72 2bux s GLN 45 N -1.71 3.59 0.00 4.92 -0.21 -1.26 -4.94 119.66 120.04 2bux s GLN 45 Ca 0.50 -0.10 0.00 0.00 0.02 0.00 0.00 55.36 55.79 2bux s GLN 45 Cb -0.41 -2.68 0.00 0.00 1.00 0.00 0.00 33.01 30.92 2bux s GLN 45 CO 0.54 0.23 0.00 0.41 -2.12 0.00 0.00 175.29 174.35 2bux n GLY 46 N -1.02 1.38 3.70 3.09 0.00 -1.26 -4.48 105.19 106.61 2bux n GLY 46 Ca -0.03 -2.14 -0.40 0.00 0.00 0.00 0.00 46.02 43.45 2bux n GLY 46 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2bux s GLN 47 N -1.56 4.38 0.22 1.61 -2.07 -1.26 -4.94 119.66 116.03 2bux s GLN 47 Ca 0.00 0.84 -0.30 0.00 -1.82 0.00 0.00 55.36 54.08 2bux s GLN 47 Cb 0.00 -3.49 -0.09 0.00 -1.09 0.00 0.00 33.01 28.34 2bux s GLN 47 CO 0.00 -0.04 1.31 1.03 -1.32 0.00 0.00 175.29 176.27 2bux s ARG 48 N 1.17 4.38 0.05 9.60 3.00 -1.26 -1.25 118.95 134.64 2bux s ARG 48 Ca 0.36 2.08 -0.02 0.00 0.00 0.00 0.00 55.73 58.14 2bux s ARG 48 Cb -0.17 -3.18 -0.03 0.00 0.00 0.00 0.00 34.95 31.57 2bux s ARG 48 CO 0.16 -0.24 0.01 0.96 0.00 0.00 0.00 175.30 176.19 2bux s ILE 49 N -0.06 0.19 -0.11 1.52 -4.36 -0.09 -4.47 121.20 113.82 2bux s ILE 49 Ca 0.56 -1.53 0.00 0.00 -0.26 0.00 0.00 60.65 59.42 2bux s ILE 49 Cb -0.37 -1.26 -0.02 0.00 1.25 0.00 0.00 42.46 42.06 2bux s ILE 49 CO 0.40 -0.84 -0.12 -0.60 0.24 0.00 0.00 174.94 174.02 2bux s ARG 50 N -3.44 3.19 -0.18 0.37 3.52 0.38 -1.25 118.95 121.54 2bux s ARG 50 Ca 0.02 -0.66 -0.03 0.00 -0.13 0.00 0.00 55.73 54.94 2bux s ARG 50 Cb 0.04 -2.61 -0.01 0.00 -1.56 0.00 0.00 34.95 30.81 2bux s ARG 50 CO -0.08 0.34 -0.06 -1.17 -0.81 0.00 0.00 175.30 173.51 2bux s LEU 51 N 0.04 2.94 0.10 -0.88 2.96 -0.40 -0.42 118.68 123.02 2bux s LEU 51 Ca -0.04 -0.31 -0.10 0.00 -0.22 0.00 0.00 54.13 53.46 2bux s LEU 51 Cb -0.14 -1.72 0.01 0.00 0.50 0.00 0.00 46.19 44.84 2bux s LEU 51 CO 0.04 0.08 0.25 -1.83 -1.32 0.00 0.00 176.35 173.56 2bux s GLU 52 N 0.90 0.92 0.00 1.98 -1.05 -0.68 -0.85 118.70 119.92 2bux s GLU 52 Ca -0.01 -0.92 0.00 0.00 -0.15 0.00 0.00 54.97 53.89 2bux s GLU 52 Cb -0.15 0.37 0.00 0.00 -0.44 0.00 0.00 34.13 33.92 2bux s GLU 52 CO 0.01 -0.31 0.00 0.41 0.95 0.00 0.00 175.26 176.31 2bux n GLY 53 N -0.11 -1.20 3.24 -3.83 0.00 -0.92 -0.37 105.19 102.00 2bux n GLY 53 Ca -0.15 -0.91 -0.14 0.00 0.00 0.00 0.00 46.02 44.83 2bux n GLY 53 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2bux s GLN 54 N -0.59 1.03 -0.13 1.61 -0.21 -1.26 -1.18 119.66 118.94 2bux s GLN 54 Ca 0.00 -1.42 0.00 0.00 0.02 0.00 0.00 55.36 53.96 2bux s GLN 54 Cb 0.00 -0.59 -0.01 0.00 1.00 0.00 0.00 33.01 33.41 2bux s GLN 54 CO 0.00 0.07 -0.15 0.08 -2.12 0.00 0.00 175.29 173.17 2bux s VAL 55 N -3.27 2.88 -0.04 1.09 1.01 -1.26 -0.88 120.40 119.92 2bux s VAL 55 Ca 0.15 -0.72 0.03 0.00 0.00 0.00 0.00 61.98 61.44 2bux s VAL 55 Cb 0.02 -2.20 -0.03 0.00 0.00 0.00 0.00 36.38 34.17 2bux s VAL 55 CO 0.00 0.53 -0.11 -0.36 0.00 0.00 0.00 175.10 175.16 2bux s PHE 56 N 0.40 2.81 0.23 5.22 0.40 0.16 -0.12 117.98 127.09 2bux s PHE 56 Ca -0.11 -0.08 -0.03 0.00 -0.60 0.00 0.00 56.93 56.12 2bux s PHE 56 Cb -0.16 -1.65 0.05 0.00 0.51 0.00 0.00 43.02 41.77 2bux s PHE 56 CO 0.06 0.27 0.32 -0.40 0.70 0.00 0.00 175.22 176.17 2bux n ASP 57 N 2.12 0.16 0.13 1.36 5.68 0.12 -1.96 116.55 124.17 2bux n ASP 57 Ca -0.17 -1.20 0.10 0.00 -0.50 0.00 0.00 54.79 53.02 2bux n ASP 57 Cb 0.53 -0.23 0.49 0.00 -1.14 0.00 0.00 41.12 40.77 2bux n ASP 57 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 2bux n GLY 58 N 2.81 -0.99 0.71 6.12 0.00 -1.26 -1.30 105.19 111.28 2bux n GLY 58 Ca 0.04 0.13 0.08 0.00 0.00 0.00 0.00 46.02 46.27 2bux n GLY 58 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2bux n LEU 59 N -2.15 2.65 0.00 0.99 4.77 -1.26 -4.86 117.00 117.13 2bux n LEU 59 Ca 0.00 -1.38 0.00 0.00 -0.03 0.00 0.00 56.01 54.61 2bux n LEU 59 Cb 0.11 -0.12 0.00 0.00 -2.33 0.00 0.00 43.42 41.08 2bux n LEU 59 CO 0.13 0.56 0.00 0.61 -1.33 0.00 0.00 177.39 177.36 2bux n GLY 60 N 0.87 0.76 3.71 -0.72 0.00 -0.42 -5.04 105.19 104.35 2bux n GLY 60 Ca 0.12 -0.02 -0.39 0.00 0.00 0.00 0.00 46.02 45.73 2bux n GLY 60 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2bux s LEU 61 N 0.00 4.28 0.48 0.99 2.96 -1.26 -4.77 118.68 121.36 2bux s LEU 61 Ca 0.00 1.02 -0.22 0.00 -0.22 0.00 0.00 54.13 54.71 2bux s LEU 61 Cb 0.00 -2.93 -0.07 0.00 0.50 0.00 0.00 46.19 43.69 2bux s LEU 61 CO 0.00 -0.10 1.18 -2.16 -1.32 0.00 0.00 176.35 173.95 2bux s PRO 62 N 0.87 3.64 -0.02 0.98 0.04 -1.26 -0.70 135.00 138.55 2bux s PRO 62 Ca 0.33 1.79 -0.20 0.00 0.04 0.00 0.00 61.00 62.96 2bux s PRO 62 Cb -0.17 -2.33 -0.05 0.00 0.04 0.00 0.00 34.50 31.99 2bux s PRO 62 CO 0.14 -0.66 0.57 -0.51 0.04 0.00 0.00 177.00 176.59 2bux s LEU 63 N -3.19 4.40 0.00 -3.56 1.02 0.83 -4.86 118.68 113.32 2bux s LEU 63 Ca 0.66 1.10 0.11 0.00 0.02 0.00 0.00 54.13 56.02 2bux s LEU 63 Cb -0.29 -2.88 0.16 0.00 0.02 0.00 0.00 46.19 43.20 2bux s LEU 63 CO 0.35 0.09 0.99 0.54 0.02 0.00 0.00 176.35 178.34 2bux n ARG 64 N 2.85 1.35 -0.53 1.70 1.74 -1.26 -4.40 116.66 118.11 2bux n ARG 64 Ca -0.07 -1.46 0.04 0.00 -0.77 0.00 0.00 57.85 55.58 2bux n ARG 64 Cb 0.51 -1.23 0.20 0.00 -1.02 0.00 0.00 32.46 30.92 2bux n ARG 64 CO 0.00 0.00 0.00 -0.40 -1.52 0.00 0.00 177.63 175.71 2bux n ASP 65 N 0.57 2.50 -4.86 0.55 5.68 -1.26 -4.62 116.55 115.10 2bux n ASP 65 Ca 0.08 -3.53 -0.32 0.00 -0.50 0.00 0.00 54.79 50.52 2bux n ASP 65 Cb 0.33 -0.55 -0.06 0.00 -1.14 0.00 0.00 41.12 39.70 2bux n ASP 65 CO 0.00 0.00 0.00 0.54 -1.33 0.00 0.00 177.20 176.41 2bux s VAL 66 N -3.09 4.80 -0.09 2.12 0.11 -1.26 -4.52 120.40 118.47 2bux s VAL 66 Ca 0.40 0.70 0.04 0.00 -2.93 0.00 0.00 61.98 60.20 2bux s VAL 66 Cb 0.36 -3.62 -0.00 0.00 -1.53 0.00 0.00 36.38 31.59 2bux s VAL 66 CO 0.00 -0.14 -0.24 -0.22 -3.33 0.00 0.00 175.10 171.17 2bux s LEU 67 N -2.94 2.07 -0.02 2.54 2.96 -0.14 -3.65 118.68 119.50 2bux s LEU 67 Ca 0.51 -0.54 0.05 0.00 -0.22 0.00 0.00 54.13 53.93 2bux s LEU 67 Cb -0.11 -1.38 -0.01 0.00 0.50 0.00 0.00 46.19 45.19 2bux s LEU 67 CO 0.20 0.17 -0.18 -0.63 -1.32 0.00 0.00 176.35 174.59 2bux s ILE 68 N 0.24 1.42 0.11 6.68 -1.09 0.43 -1.40 121.20 127.58 2bux s ILE 68 Ca -0.15 -0.76 0.06 0.00 -2.23 0.00 0.00 60.65 57.57 2bux s ILE 68 Cb -0.17 -1.18 -0.04 0.00 -1.58 0.00 0.00 42.46 39.49 2bux s ILE 68 CO 0.08 0.40 -0.16 -1.61 -1.23 0.00 0.00 174.94 172.42 2bux s GLU 69 N -0.37 1.01 0.13 2.79 2.02 -0.63 -0.52 118.70 123.13 2bux s GLU 69 Ca 0.06 -1.17 0.06 0.00 0.02 0.00 0.00 54.97 53.93 2bux s GLU 69 Cb -0.07 -1.00 -0.04 0.00 0.10 0.00 0.00 34.13 33.11 2bux s GLU 69 CO -0.00 0.21 -0.13 0.96 0.02 0.00 0.00 175.26 176.31 2bux s ILE 70 N -1.76 1.31 -0.02 -1.63 -4.36 -0.87 -1.41 121.20 112.46 2bux s ILE 70 Ca 0.06 -1.77 -0.00 0.00 -0.26 0.00 0.00 60.65 58.68 2bux s ILE 70 Cb -0.07 -1.58 0.03 0.00 1.25 0.00 0.00 42.46 42.09 2bux s ILE 70 CO 0.03 -0.46 0.03 0.86 0.24 0.00 0.00 174.94 175.64 2bux s TRP 71 N -2.31 0.10 0.25 1.37 -0.00 -0.07 -2.65 118.94 115.63 2bux s TRP 71 Ca 0.10 0.11 -0.16 0.00 -0.00 0.00 0.00 56.10 56.16 2bux s TRP 71 Cb -0.04 -0.30 0.01 0.00 -0.00 0.00 0.00 33.47 33.13 2bux s TRP 71 CO 0.03 -0.11 0.55 1.14 -0.00 0.00 0.00 176.95 178.56 2bux s GLN 72 N 1.18 1.60 0.61 5.86 -2.07 -0.29 -1.07 119.66 125.47 2bux s GLN 72 Ca -0.08 -1.14 -0.03 0.00 -1.82 0.00 0.00 55.36 52.30 2bux s GLN 72 Cb -0.13 0.52 0.04 0.00 -1.09 0.00 0.00 33.01 32.34 2bux s GLN 72 CO -0.03 -0.69 0.87 0.00 -1.32 0.00 0.00 175.29 174.13 2bux s ALA 73 N -3.97 3.53 0.86 2.60 0.00 -1.26 -4.62 121.76 118.90 2bux s ALA 73 Ca 0.18 -1.08 0.00 0.00 0.00 0.00 0.00 51.96 51.06 2bux s ALA 73 Cb -0.02 -2.34 0.00 0.00 0.00 0.00 0.00 23.12 20.76 2bux s ALA 73 CO 0.07 -0.94 0.00 -0.40 0.00 0.00 0.00 175.76 174.49 2bux n ASP 74 N -2.57 0.00 0.30 0.00 5.68 -0.04 -4.56 116.55 115.35 2bux n ASP 74 Ca 0.07 -0.87 0.16 0.00 -0.50 0.00 0.00 54.79 53.65 2bux n ASP 74 Cb 0.60 0.00 0.94 0.00 -1.14 0.00 0.00 41.12 41.52 2bux n ASP 74 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2bux h THR 75 N -0.75 0.41 -0.71 2.12 1.03 -1.80 -0.43 112.91 112.79 2bux h THR 75 Ca 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 66.41 66.29 2bux h THR 75 Cb 0.00 1.08 0.00 0.00 -1.07 0.00 0.00 68.15 68.16 2bux h THR 75 CO 0.00 0.02 0.00 0.59 -0.01 0.00 0.00 175.52 176.12 2bux n ASN 76 N -3.63 4.01 -0.18 0.00 3.02 -1.26 -3.35 115.26 113.86 2bux n ASN 76 Ca -0.03 -2.05 -0.02 0.00 -0.03 0.00 0.00 54.58 52.45 2bux n ASN 76 Cb 0.11 -0.49 -0.00 0.00 -0.61 0.00 0.00 39.78 38.79 2bux n ASN 76 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2bux n GLY 77 N 1.53 0.39 3.53 7.41 0.00 -0.26 -4.69 105.19 113.10 2bux n GLY 77 Ca 0.24 -0.90 -0.34 0.00 0.00 0.00 0.00 46.02 45.03 2bux n GLY 77 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2bux s VAL 78 N -2.08 3.57 0.08 1.61 1.01 -1.26 -4.52 120.40 118.82 2bux s VAL 78 Ca 0.00 -0.51 -0.22 0.00 0.00 0.00 0.00 61.98 61.25 2bux s VAL 78 Cb 0.00 -2.48 -0.07 0.00 0.00 0.00 0.00 36.38 33.83 2bux s VAL 78 CO 0.00 0.57 0.67 -0.31 0.00 0.00 0.00 175.10 176.03 2bux s TYR 79 N -0.43 3.80 -1.44 5.22 1.51 -1.26 -0.87 117.35 123.89 2bux s TYR 79 Ca 0.06 1.40 -0.12 0.00 -1.01 0.00 0.00 57.07 57.40 2bux s TYR 79 Cb -0.12 -2.65 0.05 0.00 -0.11 0.00 0.00 41.96 39.13 2bux s TYR 79 CO 0.02 0.47 2.26 -0.35 -1.11 0.00 0.00 175.55 176.84 2bux n PRO 80 N 2.06 3.17 -3.81 -1.71 -0.04 -1.26 -4.73 135.00 128.68 2bux n PRO 80 Ca -0.07 -2.76 -0.12 0.00 -0.04 0.00 0.00 63.50 60.50 2bux n PRO 80 Cb 0.50 -3.13 -0.12 0.00 -0.04 0.00 0.00 33.50 30.71 2bux n PRO 80 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2bux s SER 81 N 2.50 -0.18 0.47 3.54 0.15 -1.26 -4.96 113.70 113.95 2bux s SER 81 Ca 0.49 0.35 0.32 0.00 0.70 0.00 0.00 55.95 57.81 2bux s SER 81 Cb 0.14 0.36 1.66 0.00 -1.71 0.00 0.00 66.02 66.47 2bux s SER 81 CO -0.07 -0.07 1.97 1.56 1.20 0.00 0.00 173.24 177.83 2bux h GLN 82 N 5.85 0.00 -0.00 5.44 4.20 -2.06 -0.73 115.11 127.81 2bux h GLN 82 Ca -0.25 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.46 2bux h GLN 82 Cb 1.20 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.98 2bux h GLN 82 CO 0.40 0.00 -0.07 0.00 -0.67 0.00 0.00 178.83 178.49 2bux n ALA 83 N -1.92 2.71 -2.49 3.87 0.00 -1.26 -4.77 120.51 116.65 2bux n ALA 83 Ca -0.02 -0.27 -0.43 0.00 0.00 0.00 0.00 53.44 52.73 2bux n ALA 83 Cb 0.09 -1.35 -0.02 0.00 0.00 0.00 0.00 19.45 18.16 2bux n ALA 83 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 2bux s ASP 84 N -2.34 7.02 -0.18 0.00 2.15 -0.28 -4.91 116.67 118.13 2bux s ASP 84 Ca 0.33 1.67 0.16 0.00 0.43 0.00 0.00 52.55 55.14 2bux s ASP 84 Cb 0.21 -2.55 0.66 0.00 -0.30 0.00 0.00 42.92 40.94 2bux s ASP 84 CO 0.44 -0.67 1.57 0.35 -0.17 0.00 0.00 175.17 176.69 2bux n THR 85 N 5.07 2.35 0.41 1.71 -2.24 -1.26 -4.55 114.28 115.77 2bux n THR 85 Ca 0.12 -1.56 0.13 0.00 -2.27 0.00 0.00 64.05 60.48 2bux n THR 85 Cb 0.46 -0.17 0.46 0.00 -2.10 0.00 0.00 70.33 68.97 2bux n THR 85 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 2bux h GLN 86 N 2.98 0.00 0.00 -0.78 4.20 -1.99 -3.46 115.11 116.07 2bux h GLN 86 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 2bux h GLN 86 Cb 1.62 0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.40 2bux h GLN 86 CO 0.32 0.00 0.00 0.41 -0.67 0.00 0.00 178.83 178.89 2bux n GLY 87 N 0.56 0.39 3.92 3.46 0.00 -1.26 -4.99 105.19 107.26 2bux n GLY 87 Ca 0.03 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.74 2bux n GLY 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2bux s LYS 88 N -0.60 3.49 0.15 1.61 1.02 -1.26 -5.07 119.74 119.07 2bux s LYS 88 Ca 0.00 -0.35 -0.29 0.00 0.02 0.00 0.00 55.97 55.34 2bux s LYS 88 Cb 0.00 -2.98 -0.07 0.00 -0.52 0.00 0.00 37.83 34.27 2bux s LYS 88 CO 0.00 0.56 0.93 -1.14 -0.92 0.00 0.00 175.35 174.78 2bux s GLN 88 N -2.63 4.73 0.35 1.68 0.74 -1.26 -5.04 119.66 118.24 2bux s GLN 88 Ca 0.37 1.43 -0.09 0.00 0.05 0.00 0.00 55.36 57.12 2bux s GLN 88 Cb -0.13 -3.34 -0.06 0.00 1.10 0.00 0.00 33.01 30.59 2bux s GLN 88 CO 0.27 0.34 0.68 0.54 -0.55 0.00 0.00 175.29 176.57 2bux s VAL 88 N -0.45 4.88 0.04 1.34 0.11 -1.26 -4.98 120.40 120.07 2bux s VAL 88 Ca 0.44 0.42 -0.32 0.00 -2.93 0.00 0.00 61.98 59.59 2bux s VAL 88 Cb -0.24 -3.72 -0.10 0.00 -1.53 0.00 0.00 36.38 30.78 2bux s VAL 88 CO 0.30 -0.41 1.89 -0.67 -3.33 0.00 0.00 175.10 172.88 2bux n ASP 88 N -1.07 3.93 0.00 3.54 -0.08 -1.26 -4.86 116.55 116.74 2bux n ASP 88 Ca 0.01 0.95 0.12 0.00 -1.51 0.00 0.00 54.79 54.36 2bux n ASP 88 Cb 0.54 -1.49 0.66 0.00 2.34 0.00 0.00 41.12 43.16 2bux n ASP 88 CO 0.00 0.00 0.00 -0.81 0.12 0.00 0.00 177.20 176.51 2bux n PRO 88 N 6.55 0.47 -2.15 -0.67 -0.04 -1.26 -3.56 135.00 134.35 2bux n PRO 88 Ca 0.20 0.04 -0.28 0.00 -0.04 0.00 0.00 63.50 63.41 2bux n PRO 88 Cb 0.37 -1.50 0.02 0.00 -0.04 0.00 0.00 33.50 32.35 2bux n PRO 88 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 2bux n ASN 88 N -1.21 5.41 -3.64 3.54 3.02 -1.26 -4.95 115.26 116.16 2bux n ASN 88 Ca 0.14 -3.75 -0.13 0.00 -0.03 0.00 0.00 54.58 50.80 2bux n ASN 88 Cb 0.17 -0.54 -0.13 0.00 -0.61 0.00 0.00 39.78 38.67 2bux n ASN 88 CO 0.00 0.00 0.00 0.12 -2.62 0.00 0.00 177.26 174.76 2bux s PHE 89 N -3.65 -0.45 0.07 3.10 5.36 -1.23 -4.31 117.98 116.87 2bux s PHE 89 Ca 0.51 0.95 0.04 0.00 -0.96 0.00 0.00 56.93 57.46 2bux s PHE 89 Cb 0.42 -0.04 -0.24 0.00 -0.34 0.00 0.00 43.02 42.82 2bux s PHE 89 CO -0.13 -0.39 1.11 1.25 -1.46 0.00 0.00 175.22 175.60 2bux h LEU 90 N 8.28 0.15 0.00 6.12 5.85 -1.91 -3.44 115.31 130.36 2bux h LEU 90 Ca -0.15 -0.18 0.00 0.00 0.84 0.00 0.00 57.88 58.40 2bux h LEU 90 Cb 1.12 -0.05 0.00 0.00 0.37 0.00 0.00 40.66 42.10 2bux h LEU 90 CO 0.15 1.14 0.00 0.61 -0.34 0.00 0.00 178.44 180.00 2bux n GLY 91 N 1.46 1.81 3.14 3.75 0.00 -1.26 -4.77 105.19 109.32 2bux n GLY 91 Ca -0.06 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.80 2bux n GLY 91 CO 0.00 0.00 0.00 0.86 0.00 0.00 0.00 173.32 174.18 2bux s TRP 92 N -3.56 1.02 0.24 1.61 -0.00 -1.26 -1.14 118.94 115.85 2bux s TRP 92 Ca 0.00 -0.52 -0.20 0.00 -0.00 0.00 0.00 56.10 55.37 2bux s TRP 92 Cb 0.00 -0.58 0.03 0.00 -0.00 0.00 0.00 33.47 32.92 2bux s TRP 92 CO 0.00 0.00 0.66 0.20 -0.00 0.00 0.00 176.95 177.81 2bux s GLY 93 N -1.88 -0.16 -0.01 5.86 0.00 -1.08 -4.80 107.32 105.25 2bux s GLY 93 Ca -0.02 -0.17 -0.02 0.00 0.00 0.00 0.00 44.72 44.50 2bux s GLY 93 CO 0.01 -0.09 0.04 -1.60 0.00 0.00 0.00 173.10 171.46 2bux s ARG 94 N -3.89 0.18 0.16 2.90 3.52 -0.70 -2.06 118.95 119.07 2bux s ARG 94 Ca 0.09 -0.17 -0.16 0.00 -0.13 0.00 0.00 55.73 55.37 2bux s ARG 94 Cb -0.04 0.07 0.03 0.00 -1.56 0.00 0.00 34.95 33.45 2bux s ARG 94 CO 0.02 -0.03 0.44 -0.08 -0.81 0.00 0.00 175.30 174.84 2bux s THR 95 N -0.55 0.05 0.44 4.11 -1.32 0.32 -1.86 115.64 116.84 2bux s THR 95 Ca -0.06 -0.75 0.00 0.00 -1.21 0.00 0.00 61.69 59.67 2bux s THR 95 Cb -0.04 -1.42 0.00 0.00 -1.51 0.00 0.00 72.50 69.53 2bux s THR 95 CO -0.00 -0.22 0.00 0.61 -2.21 0.00 0.00 174.62 172.80 2bux n GLY 96 N -0.28 3.64 3.88 6.08 0.00 -1.26 -0.43 105.19 116.82 2bux n GLY 96 Ca -0.12 -2.35 -0.33 0.00 0.00 0.00 0.00 46.02 43.22 2bux n GLY 96 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2bux s ALA 97 N -2.76 3.69 0.22 4.61 0.00 -1.24 -4.51 121.76 121.76 2bux s ALA 97 Ca 0.00 -0.39 -0.31 0.00 0.00 0.00 0.00 51.96 51.27 2bux s ALA 97 Cb -0.00 -2.29 -0.10 0.00 0.00 0.00 0.00 23.12 20.72 2bux s ALA 97 CO 0.00 0.58 1.51 0.34 0.00 0.00 0.00 175.76 178.19 2bux s ASP 98 N -2.17 6.59 0.42 0.00 -1.08 0.47 -4.86 116.67 116.04 2bux s ASP 98 Ca 0.41 2.68 0.09 0.00 -0.52 0.00 0.00 52.55 55.21 2bux s ASP 98 Cb -0.13 -2.61 0.93 0.00 -1.46 0.00 0.00 42.92 39.65 2bux s ASP 98 CO 0.21 -0.78 2.05 -0.26 0.52 0.00 0.00 175.17 176.91 2bux h PHE 99 N 5.74 0.46 0.00 -5.34 0.05 -1.91 0.17 116.94 116.11 2bux h PHE 99 Ca -0.45 0.01 -0.02 0.00 3.82 0.00 0.00 57.97 61.33 2bux h PHE 99 Cb 1.21 -0.15 -0.00 0.00 2.00 0.00 0.00 35.95 39.01 2bux h PHE 99 CO 0.62 0.27 -0.22 0.78 -0.18 0.00 0.00 178.31 179.58 2bux h GLY 100 N 0.48 0.00 1.22 -1.45 0.00 -1.97 -3.40 103.07 97.94 2bux h GLY 100 Ca 0.17 0.00 -0.23 0.00 0.00 0.00 0.00 47.33 47.27 2bux h GLY 100 CO -0.04 0.00 -0.83 -0.91 0.00 0.00 0.00 176.54 174.76 2bux h THR 101 N -1.00 1.28 0.00 4.70 1.35 -1.96 -3.48 112.91 113.80 2bux h THR 101 Ca -0.04 -2.04 0.00 0.00 -0.55 0.00 0.00 66.41 63.78 2bux h THR 101 Cb 0.50 2.07 0.00 0.00 -1.73 0.00 0.00 68.15 68.99 2bux h THR 101 CO -0.02 0.64 0.00 0.61 -0.25 0.00 0.00 175.52 176.50 2bux n GLY 102 N 0.77 0.71 3.78 5.82 0.00 0.60 -4.98 105.19 111.89 2bux n GLY 102 Ca -0.08 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.55 2bux n GLY 102 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2bux s PHE 103 N -2.65 3.90 0.31 1.61 0.40 -1.26 -4.46 117.98 115.84 2bux s PHE 103 Ca 0.00 1.65 0.09 0.00 -0.60 0.00 0.00 56.93 58.08 2bux s PHE 103 Cb 0.00 -2.78 -0.05 0.00 0.51 0.00 0.00 43.02 40.70 2bux s PHE 103 CO 0.00 0.50 0.01 1.67 0.70 0.00 0.00 175.22 178.10 2bux s TRP 104 N -1.17 2.59 0.12 0.36 1.48 -0.32 -0.40 118.94 121.61 2bux s TRP 104 Ca 0.37 -0.35 -0.24 0.00 -1.06 0.00 0.00 56.10 54.81 2bux s TRP 104 Cb -0.23 -1.37 0.07 0.00 -1.16 0.00 0.00 33.47 30.78 2bux s TRP 104 CO 0.26 0.52 0.69 -1.54 -4.06 0.00 0.00 176.95 172.83 2bux s SER 105 N -3.70 -0.48 0.01 -2.66 1.04 -1.26 -2.16 113.70 104.48 2bux s SER 105 Ca 0.34 -0.05 0.00 0.00 0.48 0.00 0.00 55.95 56.72 2bux s SER 105 Cb -0.03 0.55 -0.01 0.00 0.10 0.00 0.00 66.02 66.63 2bux s SER 105 CO 0.20 -0.90 -0.02 -0.36 0.98 0.00 0.00 173.24 173.14 2bux s PHE 106 N -3.58 0.14 -0.29 5.02 0.40 -0.03 -4.85 117.98 114.78 2bux s PHE 106 Ca 0.03 -0.22 -0.09 0.00 -0.60 0.00 0.00 56.93 56.05 2bux s PHE 106 Cb -0.01 -0.10 -0.02 0.00 0.51 0.00 0.00 43.02 43.40 2bux s PHE 106 CO -0.10 -0.07 0.14 -0.80 0.70 0.00 0.00 175.22 175.08 2bux s ASN 107 N -0.60 5.53 0.00 1.36 0.01 -0.67 -1.27 114.94 119.30 2bux s ASN 107 Ca -0.06 -0.33 0.00 0.00 -0.71 0.00 0.00 52.86 51.76 2bux s ASN 107 Cb -0.04 -2.01 0.00 0.00 0.41 0.00 0.00 41.25 39.61 2bux s ASN 107 CO -0.00 -0.12 0.00 1.07 -1.51 0.00 0.00 177.10 176.54 2bux n THR 108 N 4.98 0.00 -4.59 1.60 5.66 -0.38 -0.76 114.28 120.80 2bux n THR 108 Ca -0.15 0.00 -0.27 0.00 -3.05 0.00 0.00 64.05 60.58 2bux n THR 108 Cb 0.50 0.00 -0.14 0.00 -1.55 0.00 0.00 70.33 69.15 2bux n THR 108 CO 0.00 0.00 0.00 -0.63 -3.05 0.00 0.00 175.07 171.39 2bux s ILE 109 N -1.69 1.97 -0.08 1.09 1.09 -1.26 -0.91 121.20 121.40 2bux s ILE 109 Ca 0.00 -1.46 -0.30 0.00 -1.10 0.00 0.00 60.65 57.79 2bux s ILE 109 Cb 0.00 -1.72 -0.04 0.00 -1.06 0.00 0.00 42.46 39.64 2bux s ILE 109 CO 0.00 0.17 1.37 -0.75 -0.10 0.00 0.00 174.94 175.63 2bux s LYS 110 N -1.56 4.25 0.53 2.79 2.20 -0.38 -4.86 119.74 122.71 2bux s LYS 110 Ca 0.10 1.85 -0.20 0.00 -0.36 0.00 0.00 55.97 57.36 2bux s LYS 110 Cb -0.10 -3.73 -0.06 0.00 -1.51 0.00 0.00 37.83 32.43 2bux s LYS 110 CO 0.03 -0.66 1.13 -1.25 -0.36 0.00 0.00 175.35 174.24 2bux s PRO 111 N 3.14 3.44 0.68 4.03 0.04 -1.26 -4.56 135.00 140.51 2bux s PRO 111 Ca 0.61 1.63 -0.09 0.00 0.04 0.00 0.00 61.00 63.20 2bux s PRO 111 Cb -0.27 -2.08 0.03 0.00 0.04 0.00 0.00 34.50 32.22 2bux s PRO 111 CO 0.22 -0.78 1.03 0.20 0.04 0.00 0.00 177.00 177.71 2bux s GLY 112 N -1.70 1.63 0.36 0.56 0.00 -0.66 -4.72 107.32 102.79 2bux s GLY 112 Ca 0.71 -0.61 -0.27 0.00 0.00 0.00 0.00 44.72 44.55 2bux s GLY 112 CO 0.28 -0.24 1.25 0.00 0.00 0.00 0.00 173.10 174.39 2bux s ALA 113 N -3.25 3.34 -0.01 3.20 0.00 -1.26 -4.07 121.76 119.70 2bux s ALA 113 Ca 0.58 1.15 0.06 0.00 0.00 0.00 0.00 51.96 53.74 2bux s ALA 113 Cb -0.11 -3.44 -0.03 0.00 0.00 0.00 0.00 23.12 19.54 2bux s ALA 113 CO 0.48 -0.62 -0.18 0.08 0.00 0.00 0.00 175.76 175.52 2bux s VAL 114 N -1.24 2.78 0.45 0.00 1.01 -1.25 -4.20 120.40 117.95 2bux s VAL 114 Ca 0.53 -0.96 -0.25 0.00 0.00 0.00 0.00 61.98 61.30 2bux s VAL 114 Cb -0.36 -2.10 -0.09 0.00 0.00 0.00 0.00 36.38 33.83 2bux s VAL 114 CO 0.47 0.50 1.28 -2.65 0.00 0.00 0.00 175.10 174.70 2bux n PRO 115 N 2.06 1.86 -1.99 2.72 -0.02 -1.26 -1.08 135.00 137.30 2bux n PRO 115 Ca -0.17 0.67 -0.08 0.00 -2.02 0.00 0.00 63.50 61.90 2bux n PRO 115 Cb 0.52 -2.42 0.02 0.00 -0.02 0.00 0.00 33.50 31.60 2bux n PRO 115 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2bux n GLY 116 N 0.81 2.31 3.77 -1.23 0.00 0.18 -4.61 105.19 106.42 2bux n GLY 116 Ca 0.07 -2.19 -0.34 0.00 0.00 0.00 0.00 46.02 43.57 2bux n GLY 116 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2bux s ARG 117 N -2.95 3.03 -1.32 1.61 0.52 -1.26 -4.00 118.95 114.58 2bux s ARG 117 Ca 0.19 1.50 -0.18 0.00 -0.52 0.00 0.00 55.73 56.72 2bux s ARG 117 Cb -0.02 -1.97 0.02 0.00 0.52 0.00 0.00 34.95 33.50 2bux s ARG 117 CO 0.12 -1.09 0.49 1.63 0.02 0.00 0.00 175.30 176.47 2bux n LYS 118 N -1.92 -1.06 -0.89 3.54 5.02 -1.26 -2.11 118.16 119.48 2bux n LYS 118 Ca 0.11 0.19 0.00 0.00 -2.02 0.00 0.00 58.31 56.59 2bux n LYS 118 Cb 0.51 -3.37 0.00 0.00 -0.02 0.00 0.00 35.03 32.15 2bux n LYS 118 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2bux n GLY 119 N -2.14 0.55 3.93 0.72 0.00 -1.26 -5.02 105.19 101.98 2bux n GLY 119 Ca -0.19 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.55 2bux n GLY 119 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2bux s SER 120 N -2.44 4.19 -0.08 1.61 1.04 -0.90 -4.90 113.70 112.23 2bux s SER 120 Ca 0.00 0.40 0.03 0.00 0.48 0.00 0.00 55.95 56.86 2bux s SER 120 Cb 0.00 -0.80 0.01 0.00 0.10 0.00 0.00 66.02 65.33 2bux s SER 120 CO 0.00 -2.03 -0.16 -0.89 0.98 0.00 0.00 173.24 171.13 2bux s THR 121 N -3.51 1.44 0.24 2.02 2.01 -1.26 -0.65 115.64 115.93 2bux s THR 121 Ca 0.65 -0.66 -0.15 0.00 0.31 0.00 0.00 61.69 61.85 2bux s THR 121 Cb -0.08 -1.28 -0.08 0.00 0.01 0.00 0.00 72.50 71.07 2bux s THR 121 CO 0.48 0.42 0.65 -1.10 -0.69 0.00 0.00 174.62 174.39 2bux s GLN 122 N 0.55 4.01 0.76 4.92 -0.21 -0.24 -4.60 119.66 124.84 2bux s GLN 122 Ca -0.16 0.59 -0.12 0.00 0.02 0.00 0.00 55.36 55.69 2bux s GLN 122 Cb -0.16 -2.69 0.05 0.00 1.00 0.00 0.00 33.01 31.21 2bux s GLN 122 CO 0.05 0.32 1.12 0.00 -2.12 0.00 0.00 175.29 174.66 2bux s ALA 123 N -1.73 2.17 0.30 6.09 0.00 -1.26 -3.78 121.76 123.55 2bux s ALA 123 Ca 0.47 0.49 -0.29 0.00 0.00 0.00 0.00 51.96 52.63 2bux s ALA 123 Cb -0.13 -3.34 -0.13 0.00 0.00 0.00 0.00 23.12 19.52 2bux s ALA 123 CO 0.19 -1.80 1.33 -2.30 0.00 0.00 0.00 175.76 173.19 2bux n PRO 124 N -3.19 2.07 -3.51 0.00 -0.02 -1.26 -4.73 135.00 124.36 2bux n PRO 124 Ca 0.11 0.73 -0.12 0.00 -2.02 0.00 0.00 63.50 62.20 2bux n PRO 124 Cb 0.52 -2.34 -0.03 0.00 -0.02 0.00 0.00 33.50 31.63 2bux n PRO 124 CO 0.00 0.00 0.00 -3.38 1.98 0.00 0.00 175.50 174.10 2bux s HIS 125 N -0.63 -0.42 -0.05 6.00 -3.43 -1.26 -4.38 115.29 111.13 2bux s HIS 125 Ca 0.61 0.23 0.06 0.00 -0.80 0.00 0.00 55.06 55.16 2bux s HIS 125 Cb -0.61 0.43 -0.01 0.00 -1.43 0.00 0.00 32.58 30.96 2bux s HIS 125 CO 0.56 -0.77 -0.22 0.42 -2.00 0.00 0.00 174.74 172.74 2bux s ILE 126 N -3.51 1.79 0.03 -5.38 1.01 -0.70 -4.66 121.20 109.77 2bux s ILE 126 Ca 0.00 -0.92 -0.19 0.00 0.00 0.00 0.00 60.65 59.54 2bux s ILE 126 Cb 0.00 -1.51 -0.06 0.00 0.01 0.00 0.00 42.46 40.90 2bux s ILE 126 CO -0.10 0.50 0.54 -0.44 0.00 0.00 0.00 174.94 175.44 2bux s SER 127 N -0.13 6.97 -0.00 3.58 0.01 -0.24 -1.10 113.70 122.79 2bux s SER 127 Ca -0.02 1.15 0.02 0.00 1.31 0.00 0.00 55.95 58.41 2bux s SER 127 Cb -0.12 -2.34 -0.01 0.00 0.21 0.00 0.00 66.02 63.76 2bux s SER 127 CO 0.03 0.21 -0.07 -0.22 0.41 0.00 0.00 173.24 173.60 2bux s LEU 128 N -0.72 2.02 0.03 2.44 0.20 -0.66 -0.90 118.68 121.09 2bux s LEU 128 Ca 0.28 -0.13 0.05 0.00 0.69 0.00 0.00 54.13 55.02 2bux s LEU 128 Cb -0.18 -0.35 -0.02 0.00 -0.43 0.00 0.00 46.19 45.20 2bux s LEU 128 CO 0.17 0.08 -0.14 -0.51 -0.29 0.00 0.00 176.35 175.66 2bux s ILE 129 N -0.19 1.11 -0.10 6.68 2.07 -0.50 -0.47 121.20 129.81 2bux s ILE 129 Ca 0.02 -0.88 0.03 0.00 -1.41 0.00 0.00 60.65 58.41 2bux s ILE 129 Cb -0.03 -0.98 0.01 0.00 0.13 0.00 0.00 42.46 41.59 2bux s ILE 129 CO -0.00 0.09 -0.20 -0.63 -1.91 0.00 0.00 174.94 172.29 2bux s ILE 130 N -0.70 1.75 0.06 2.00 1.01 -0.33 -1.61 121.20 123.38 2bux s ILE 130 Ca 0.03 -0.83 0.08 0.00 0.00 0.00 0.00 60.65 59.93 2bux s ILE 130 Cb -0.07 -1.54 -0.03 0.00 0.01 0.00 0.00 42.46 40.83 2bux s ILE 130 CO 0.01 0.49 -0.21 -0.36 0.00 0.00 0.00 174.94 174.87 2bux s PHE 131 N 0.55 1.80 -0.07 3.97 0.40 -0.49 -1.38 117.98 122.76 2bux s PHE 131 Ca -0.15 -0.39 -0.32 0.00 -0.60 0.00 0.00 56.93 55.48 2bux s PHE 131 Cb -0.17 -1.05 0.12 0.00 0.51 0.00 0.00 43.02 42.43 2bux s PHE 131 CO 0.05 0.13 1.15 0.00 0.70 0.00 0.00 175.22 177.25 2bux s ALA 132 N -0.91 -2.03 0.28 5.36 0.00 -1.26 -0.97 121.76 122.23 2bux s ALA 132 Ca 0.07 1.08 -0.30 0.00 0.00 0.00 0.00 51.96 52.82 2bux s ALA 132 Cb -0.09 0.19 -0.13 0.00 0.00 0.00 0.00 23.12 23.09 2bux s ALA 132 CO 0.03 -0.79 1.33 1.58 0.00 0.00 0.00 175.76 177.91 2bux n HIS 133 N -0.27 2.15 0.00 0.00 -0.00 -1.23 -1.36 115.22 114.51 2bux n HIS 133 Ca -0.04 0.50 0.00 0.00 0.46 0.00 0.00 57.72 58.64 2bux n HIS 133 Cb 0.60 -2.43 0.00 0.00 -0.12 0.00 0.00 29.99 28.05 2bux n HIS 133 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 2bux n GLY 134 N 1.53 2.47 3.38 1.57 0.00 -1.26 -4.95 105.19 107.93 2bux n GLY 134 Ca 0.09 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.71 2bux n GLY 134 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2bux s ILE 135 N -2.31 4.52 0.15 -0.61 1.01 -0.47 -4.97 121.20 118.52 2bux s ILE 135 Ca 0.00 -0.77 0.11 0.00 0.00 0.00 0.00 60.65 59.99 2bux s ILE 135 Cb 0.00 -3.47 -0.05 0.00 0.01 0.00 0.00 42.46 38.94 2bux s ILE 135 CO 0.00 -0.16 1.49 0.78 0.00 0.00 0.00 174.94 177.06 2bux h ASN 136 N 8.40 0.00 -3.59 3.58 2.35 -1.91 -3.35 115.58 121.07 2bux h ASN 136 Ca -0.27 0.00 -0.35 0.00 -0.55 0.00 0.00 56.30 55.13 2bux h ASN 136 Cb 1.11 0.00 -0.32 0.00 0.05 0.00 0.00 38.32 39.16 2bux h ASN 136 CO 0.65 0.70 -0.75 -0.63 -1.65 0.00 0.00 177.43 175.75 2bux s ILE 137 N -3.21 0.29 0.11 2.81 1.01 -1.26 -3.21 121.20 117.73 2bux s ILE 137 Ca 0.00 -0.03 -0.35 0.00 0.00 0.00 0.00 60.65 60.28 2bux s ILE 137 Cb 0.11 -0.33 -0.18 0.00 0.01 0.00 0.00 42.46 42.07 2bux s ILE 137 CO 0.77 0.15 1.03 0.61 0.00 0.00 0.00 174.94 177.50 2bux n GLY 138 N 3.81 -0.35 3.68 6.18 0.00 -1.26 -4.93 105.19 112.31 2bux n GLY 138 Ca -0.23 0.60 -0.37 0.00 0.00 0.00 0.00 46.02 46.02 2bux n GLY 138 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2bux s LEU 139 N 0.83 4.16 -0.13 0.99 1.43 -0.48 -4.88 118.68 120.61 2bux s LEU 139 Ca 0.79 0.35 -0.09 0.00 -1.03 0.00 0.00 54.13 54.15 2bux s LEU 139 Cb -1.03 -2.32 -0.04 0.00 0.03 0.00 0.00 46.19 42.82 2bux s LEU 139 CO 0.54 0.01 0.18 -1.00 0.23 0.00 0.00 176.35 176.32 2bux s HIS 140 N 1.05 3.56 0.36 0.29 3.76 -1.26 -1.19 115.29 121.85 2bux s HIS 140 Ca 0.14 0.54 -0.02 0.00 -0.15 0.00 0.00 55.06 55.57 2bux s HIS 140 Cb -0.14 -2.07 0.01 0.00 1.11 0.00 0.00 32.58 31.48 2bux s HIS 140 CO 0.06 0.57 0.49 -0.08 -0.85 0.00 0.00 174.74 174.93 2bux s THR 141 N -0.55 0.00 0.09 1.30 -1.32 0.38 -0.81 115.64 114.73 2bux s THR 141 Ca 0.14 -1.59 0.04 0.00 -1.21 0.00 0.00 61.69 59.07 2bux s THR 141 Cb -0.12 -2.68 -0.03 0.00 -1.51 0.00 0.00 72.50 68.15 2bux s THR 141 CO 0.04 0.00 -0.11 -0.13 -2.21 0.00 0.00 174.62 172.21 2bux s ARG 142 N -2.94 0.84 -0.18 7.08 0.52 -1.26 -1.66 118.95 121.35 2bux s ARG 142 Ca 0.31 -1.11 -0.03 0.00 -0.52 0.00 0.00 55.73 54.38 2bux s ARG 142 Cb -0.01 -0.59 -0.01 0.00 0.52 0.00 0.00 34.95 34.86 2bux s ARG 142 CO 0.21 0.10 -0.06 0.08 0.02 0.00 0.00 175.30 175.65 2bux s VAL 143 N -2.16 3.39 0.43 3.52 1.01 -0.26 -4.75 120.40 121.58 2bux s VAL 143 Ca 0.04 -0.51 0.07 0.00 0.00 0.00 0.00 61.98 61.57 2bux s VAL 143 Cb -0.05 -2.50 -0.04 0.00 0.00 0.00 0.00 36.38 33.79 2bux s VAL 143 CO 0.01 0.46 0.18 -0.31 0.00 0.00 0.00 175.10 175.44 2bux s TYR 144 N 0.96 2.45 -0.10 5.22 1.51 0.11 -1.72 117.35 125.78 2bux s TYR 144 Ca -0.01 -0.65 0.02 0.00 -1.01 0.00 0.00 57.07 55.43 2bux s TYR 144 Cb -0.15 -1.92 -0.01 0.00 -0.11 0.00 0.00 41.96 39.77 2bux s TYR 144 CO 0.00 0.13 -0.17 -0.06 -1.11 0.00 0.00 175.55 174.34 2bux s PHE 145 N -2.64 2.70 0.22 2.71 0.40 -1.26 0.23 117.98 120.33 2bux s PHE 145 Ca 0.37 -0.66 0.36 0.00 -0.60 0.00 0.00 56.93 56.40 2bux s PHE 145 Cb 0.03 -1.75 1.71 0.00 0.51 0.00 0.00 43.02 43.52 2bux s PHE 145 CO 0.21 -0.19 2.07 0.38 0.70 0.00 0.00 175.22 178.38 2bux h ASP 146 N 6.42 0.00 -0.30 1.36 2.03 -1.62 -1.38 116.42 122.94 2bux h ASP 146 Ca -0.28 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.02 2bux h ASP 146 Cb 1.20 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.70 2bux h ASP 146 CO 0.52 0.00 0.00 -0.90 -1.03 0.00 0.00 179.24 177.83 2bux n ASP 147 N -2.90 1.67 -2.06 4.15 3.85 -1.26 -3.66 116.55 116.34 2bux n ASP 147 Ca -0.01 -2.02 -0.25 0.00 -0.71 0.00 0.00 54.79 51.80 2bux n ASP 147 Cb 0.18 -0.22 0.02 0.00 -1.35 0.00 0.00 41.12 39.75 2bux n ASP 147 CO 0.00 0.00 0.00 -0.62 -1.01 0.00 0.00 177.20 175.57 2bux n GLU 148 N 0.37 3.55 -0.33 0.11 -0.58 -0.52 -4.86 120.64 118.37 2bux n GLU 148 Ca 0.10 -4.12 0.11 0.00 -0.42 0.00 0.00 57.16 52.83 2bux n GLU 148 Cb 0.27 -2.28 0.32 0.00 -0.57 0.00 0.00 31.44 29.18 2bux n GLU 148 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2bux h ALA 149 N 2.19 1.69 0.03 0.62 0.00 -1.74 0.24 119.26 122.29 2bux h ALA 149 Ca 0.38 0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.34 2bux h ALA 149 Cb 1.46 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 19.12 2bux h ALA 149 CO 0.82 0.01 -0.02 1.49 0.00 0.00 0.00 179.25 181.55 2bux h GLU 150 N 0.81 -0.04 -0.54 0.00 4.57 -1.93 -1.50 114.58 115.95 2bux h GLU 150 Ca 0.52 0.00 -0.08 0.00 -1.18 0.00 0.00 59.36 58.62 2bux h GLU 150 Cb 0.75 0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 29.33 2bux h GLU 150 CO -0.29 0.17 -0.01 0.00 -1.18 0.00 0.00 179.01 177.70 2bux h ALA 151 N 0.71 0.98 -0.35 2.92 0.00 -1.82 -3.02 119.26 118.69 2bux h ALA 151 Ca -0.00 -0.29 -0.04 0.00 0.00 0.00 0.00 54.91 54.58 2bux h ALA 151 Cb 0.23 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 2bux h ALA 151 CO 0.01 0.62 0.04 -0.91 0.00 0.00 0.00 179.25 179.01 2bux h ASN 152 N 0.85 0.48 0.67 0.00 2.35 -0.35 -1.88 115.58 117.70 2bux h ASN 152 Ca 0.16 -0.08 0.00 0.00 -0.55 0.00 0.00 56.30 55.83 2bux h ASN 152 Cb 0.51 -0.12 0.00 0.00 0.05 0.00 0.00 38.32 38.75 2bux h ASN 152 CO 0.03 0.52 0.00 0.00 -1.65 0.00 0.00 177.43 176.33 2bux h ALA 153 N 1.55 1.00 -0.33 -0.83 0.00 -1.14 -2.55 119.26 116.96 2bux h ALA 153 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.02 2bux h ALA 153 Cb 0.26 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.05 2bux h ALA 153 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 179.25 180.88 2bux n LYS 154 N -3.09 2.45 -2.28 0.00 5.02 -0.74 -4.96 118.16 114.57 2bux n LYS 154 Ca -0.01 -1.97 -0.42 0.00 -2.02 0.00 0.00 58.31 53.90 2bux n LYS 154 Cb 0.22 -1.30 -0.03 0.00 -0.02 0.00 0.00 35.03 33.91 2bux n LYS 154 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 2bux s ASP 155 N -1.01 6.91 0.13 4.39 -1.08 -0.96 -4.86 116.67 120.19 2bux s ASP 155 Ca 0.24 2.10 -0.21 0.00 -0.52 0.00 0.00 52.55 54.17 2bux s ASP 155 Cb 0.13 -2.57 -0.03 0.00 -1.46 0.00 0.00 42.92 39.00 2bux s ASP 155 CO 0.18 -0.64 1.70 -0.65 0.52 0.00 0.00 175.17 176.27 2bux h PRO 156 N 7.37 -0.05 0.07 4.34 0.11 -1.91 -1.61 132.00 140.32 2bux h PRO 156 Ca -0.39 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.72 2bux h PRO 156 Cb 1.19 0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.31 2bux h PRO 156 CO 0.87 -0.03 -0.03 0.28 -0.21 0.00 0.00 178.00 178.88 2bux h VAL 157 N -0.05 1.08 -0.86 3.15 2.07 -1.97 -2.15 116.25 117.53 2bux h VAL 157 Ca 0.09 -0.52 0.07 0.00 0.82 0.00 0.00 66.70 67.17 2bux h VAL 157 Cb 0.19 1.42 -0.06 0.00 -1.52 0.00 0.00 31.29 31.32 2bux h VAL 157 CO -0.21 0.13 0.56 -0.07 0.02 0.00 0.00 177.57 178.00 2bux h LEU 158 N -0.33 0.81 -0.21 2.57 3.38 -1.89 0.40 115.31 120.05 2bux h LEU 158 Ca -0.01 0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.97 2bux h LEU 158 Cb 0.28 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 40.87 2bux h LEU 158 CO 0.02 0.51 0.00 0.59 0.09 0.00 0.00 178.44 179.65 2bux n ASN 159 N -4.50 0.35 0.27 -0.43 3.02 -0.61 -2.40 115.26 110.96 2bux n ASN 159 Ca 0.13 0.56 0.16 0.00 -0.03 0.00 0.00 54.58 55.41 2bux n ASN 159 Cb 0.24 -0.65 0.67 0.00 -0.61 0.00 0.00 39.78 39.43 2bux n ASN 159 CO 0.00 0.00 0.00 0.28 -2.62 0.00 0.00 177.26 174.92 2bux h SER 160 N 0.00 0.00 -3.58 6.41 0.02 -0.24 -3.41 113.55 112.75 2bux h SER 160 Ca 0.00 0.00 -0.64 0.00 -0.84 0.00 0.00 61.79 60.31 2bux h SER 160 Cb 0.43 0.00 -0.14 0.00 0.14 0.00 0.00 62.40 62.82 2bux h SER 160 CO 0.00 0.04 0.07 -0.63 -1.14 0.00 0.00 176.83 175.17 2bux s ILE 161 N -3.70 4.92 0.21 3.27 1.01 -1.01 -4.97 121.20 120.93 2bux s ILE 161 Ca 0.01 0.39 0.27 0.00 0.00 0.00 0.00 60.65 61.32 2bux s ILE 161 Cb 0.09 -4.07 0.28 0.00 0.01 0.00 0.00 42.46 38.78 2bux s ILE 161 CO 0.55 -0.35 1.93 1.05 0.00 0.00 0.00 174.94 178.13 2bux h GLU 162 N 8.56 0.00 -5.54 2.79 4.11 -1.87 -3.40 114.58 119.22 2bux h GLU 162 Ca -0.27 0.00 -0.63 0.00 0.07 0.00 0.00 59.36 58.53 2bux h GLU 162 Cb 1.11 0.00 -0.14 0.00 0.50 0.00 0.00 28.75 30.22 2bux h GLU 162 CO 0.83 0.15 0.42 -1.58 0.07 0.00 0.00 179.01 178.90 2bux s TRP 163 N -3.80 2.84 0.42 2.06 0.51 -1.26 -4.85 118.94 114.85 2bux s TRP 163 Ca -0.00 -0.26 0.16 0.00 -2.12 0.00 0.00 56.10 53.88 2bux s TRP 163 Cb 0.11 -3.98 1.05 0.00 -0.81 0.00 0.00 33.47 29.84 2bux s TRP 163 CO 0.60 -1.33 1.88 0.00 -0.51 0.00 0.00 176.95 177.60 2bux h ALA 164 N 9.28 2.14 0.00 0.98 0.00 -1.98 0.15 119.26 129.82 2bux h ALA 164 Ca -0.27 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.62 2bux h ALA 164 Cb 1.08 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.82 2bux h ALA 164 CO 1.07 -0.38 -0.12 0.00 0.00 0.00 0.00 179.25 179.82 2bux h THR 165 N 0.43 0.45 0.00 0.00 1.03 -1.95 -2.82 112.91 110.06 2bux h THR 165 Ca 0.42 -0.62 -0.21 0.00 -0.01 0.00 0.00 66.41 66.00 2bux h THR 165 Cb 0.99 1.43 -0.03 0.00 -1.07 0.00 0.00 68.15 69.47 2bux h THR 165 CO -0.15 0.12 -1.27 0.03 -0.01 0.00 0.00 175.52 174.24 2bux h ARG 166 N 0.00 0.00 -0.96 0.00 3.08 -1.11 -3.31 114.38 112.08 2bux h ARG 166 Ca -0.00 0.00 0.13 0.00 0.07 0.00 0.00 59.98 60.18 2bux h ARG 166 Cb 0.42 0.00 -0.09 0.00 0.08 0.00 0.00 29.97 30.38 2bux h ARG 166 CO 0.02 0.58 0.59 0.00 -1.07 0.00 0.00 179.97 180.09 2bux h ARG 167 N 0.00 0.86 0.00 0.04 3.08 -1.23 -1.30 114.38 115.84 2bux h ARG 167 Ca -0.14 -0.05 -0.01 0.00 0.07 0.00 0.00 59.98 59.85 2bux h ARG 167 Cb 1.75 -0.19 -0.00 0.00 0.08 0.00 0.00 29.97 31.61 2bux h ARG 167 CO 0.08 0.57 -0.06 -0.56 -1.07 0.00 0.00 179.97 178.93 2bux h GLN 168 N 0.89 0.00 0.00 0.04 3.07 -1.64 -1.62 115.11 115.84 2bux h GLN 168 Ca 0.49 0.00 0.00 0.00 0.09 0.00 0.00 58.65 59.23 2bux h GLN 168 Cb 0.56 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.12 2bux h GLN 168 CO -0.29 0.06 0.00 1.79 0.09 0.00 0.00 178.83 180.48 2bux h THR 169 N 0.00 0.00 -0.20 1.86 1.35 -1.42 -1.97 112.91 112.54 2bux h THR 169 Ca -0.00 -0.17 0.00 0.00 -0.55 0.00 0.00 66.41 65.69 2bux h THR 169 Cb 0.17 1.04 0.00 0.00 -1.73 0.00 0.00 68.15 67.62 2bux h THR 169 CO 0.01 0.00 0.00 0.18 -0.25 0.00 0.00 175.52 175.46 2bux n LEU 170 N -2.83 2.10 -4.48 3.87 4.77 -0.61 -4.82 117.00 115.01 2bux n LEU 170 Ca -0.01 -0.87 -0.39 0.00 -0.03 0.00 0.00 56.01 54.71 2bux n LEU 170 Cb 0.15 -0.12 -0.11 0.00 -2.33 0.00 0.00 43.42 41.00 2bux n LEU 170 CO 0.20 0.43 -0.18 -0.69 -1.33 0.00 0.00 177.39 175.82 2bux s VAL 171 N -1.75 4.85 0.43 4.08 1.01 -0.74 0.09 120.40 128.36 2bux s VAL 171 Ca 0.34 -0.31 -0.18 0.00 0.00 0.00 0.00 61.98 61.83 2bux s VAL 171 Cb 0.19 -3.46 -0.09 0.00 0.00 0.00 0.00 36.38 33.01 2bux s VAL 171 CO 0.28 0.06 0.90 0.00 0.00 0.00 0.00 175.10 176.34 2bux s ALA 172 N 1.66 3.13 -0.21 5.51 0.00 0.13 -4.84 121.76 127.14 2bux s ALA 172 Ca 0.05 0.21 -0.11 0.00 0.00 0.00 0.00 51.96 52.11 2bux s ALA 172 Cb -0.17 -3.02 -0.05 0.00 0.00 0.00 0.00 23.12 19.88 2bux s ALA 172 CO 0.08 0.05 0.20 0.15 0.00 0.00 0.00 175.76 176.24 2bux s LYS 173 N -3.45 4.15 0.15 0.00 1.02 -0.69 -1.59 119.74 119.32 2bux s LYS 173 Ca 0.59 -0.15 -0.30 0.00 0.02 0.00 0.00 55.97 56.13 2bux s LYS 173 Cb -0.10 -3.48 -0.07 0.00 -0.52 0.00 0.00 37.83 33.66 2bux s LYS 173 CO 0.21 0.15 0.98 0.50 -0.92 0.00 0.00 175.35 176.27 2bux s ARG 174 N 0.78 4.72 0.04 1.68 3.52 -1.26 -0.68 118.95 127.74 2bux s ARG 174 Ca 0.10 1.50 -0.04 0.00 -0.13 0.00 0.00 55.73 57.16 2bux s ARG 174 Cb -0.13 -3.34 -0.02 0.00 -1.56 0.00 0.00 34.95 29.91 2bux s ARG 174 CO 0.03 0.26 0.07 -1.21 -0.81 0.00 0.00 175.30 173.63 2bux s GLU 175 N -0.32 0.57 -0.58 5.12 2.02 0.12 -4.97 118.70 120.66 2bux s GLU 175 Ca 0.46 -0.81 0.04 0.00 0.02 0.00 0.00 54.97 54.68 2bux s GLU 175 Cb -0.25 0.22 0.15 0.00 0.10 0.00 0.00 34.13 34.35 2bux s GLU 175 CO 0.31 -0.13 0.35 -1.21 0.02 0.00 0.00 175.26 174.60 2bux s GLU 176 N -2.71 2.06 -1.06 1.61 2.02 -1.26 -0.84 118.70 118.52 2bux s GLU 176 Ca -0.04 -2.83 -0.22 0.00 0.02 0.00 0.00 54.97 51.90 2bux s GLU 176 Cb -0.01 -3.19 0.05 0.00 0.10 0.00 0.00 34.13 31.09 2bux s GLU 176 CO -0.05 -1.20 1.50 1.03 0.02 0.00 0.00 175.26 176.56 2bux s ARG 177 N -0.67 3.62 -0.87 1.61 3.00 -0.70 -4.38 118.95 120.56 2bux s ARG 177 Ca 0.21 -1.22 -0.03 0.00 0.00 0.00 0.00 55.73 54.69 2bux s ARG 177 Cb -0.16 -5.38 -0.03 0.00 0.00 0.00 0.00 34.95 29.38 2bux s ARG 177 CO -0.07 -2.24 0.78 -0.25 0.00 0.00 0.00 175.30 173.51 2bux n ASP 178 N 8.94 -7.21 0.00 0.23 8.00 -1.26 -2.72 116.55 122.52 2bux n ASP 178 Ca 0.35 -0.37 0.00 0.00 0.71 0.00 0.00 54.79 55.49 2bux n ASP 178 Cb 0.50 -5.09 0.00 0.00 -0.02 0.00 0.00 41.12 36.51 2bux n ASP 178 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2bux n GLY 179 N -1.57 1.70 3.79 0.44 0.00 -1.26 -4.96 105.19 103.33 2bux n GLY 179 Ca -0.04 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.59 2bux n GLY 179 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2bux s GLU 180 N 0.00 4.44 -0.12 1.61 2.02 -1.10 -5.05 118.70 120.49 2bux s GLU 180 Ca 0.00 1.01 -0.15 0.00 0.02 0.00 0.00 54.97 55.84 2bux s GLU 180 Cb 0.00 -3.26 -0.05 0.00 0.10 0.00 0.00 34.13 30.92 2bux s GLU 180 CO 0.00 0.58 0.37 0.08 0.02 0.00 0.00 175.26 176.31 2bux s VAL 181 N -1.07 5.22 -0.03 2.63 1.01 -1.26 -1.72 120.40 125.18 2bux s VAL 181 Ca 0.33 0.73 0.04 0.00 0.00 0.00 0.00 61.98 63.08 2bux s VAL 181 Cb -0.22 -3.70 -0.00 0.00 0.00 0.00 0.00 36.38 32.46 2bux s VAL 181 CO 0.24 0.41 -0.13 -0.69 0.00 0.00 0.00 175.10 174.92 2bux s VAL 182 N 0.22 1.10 -0.19 2.92 1.01 -0.02 -0.47 120.40 124.97 2bux s VAL 182 Ca 0.21 -0.55 -0.02 0.00 0.00 0.00 0.00 61.98 61.62 2bux s VAL 182 Cb -0.14 -0.94 -0.00 0.00 0.00 0.00 0.00 36.38 35.29 2bux s VAL 182 CO 0.08 0.32 -0.11 -0.31 0.00 0.00 0.00 175.10 175.08 2bux s TYR 183 N -0.01 2.87 -0.21 5.22 1.51 0.44 0.11 117.35 127.29 2bux s TYR 183 Ca -0.01 -1.05 -0.14 0.00 -1.01 0.00 0.00 57.07 54.86 2bux s TYR 183 Cb -0.09 -1.99 -0.04 0.00 -0.11 0.00 0.00 41.96 39.73 2bux s TYR 183 CO 0.01 -0.53 0.33 0.50 -1.11 0.00 0.00 175.55 174.74 2bux s ARG 184 N 1.14 4.16 -0.26 -0.62 6.06 0.14 -1.69 118.95 127.88 2bux s ARG 184 Ca 0.01 0.07 -0.03 0.00 -2.50 0.00 0.00 55.73 53.28 2bux s ARG 184 Cb -0.14 -3.53 0.09 0.00 0.06 0.00 0.00 34.95 31.43 2bux s ARG 184 CO -0.03 0.01 0.10 0.12 -2.50 0.00 0.00 175.30 173.01 2bux s PHE 185 N 1.16 0.71 0.07 5.12 5.36 0.50 -1.71 117.98 129.19 2bux s PHE 185 Ca 0.16 -0.99 -0.15 0.00 -0.96 0.00 0.00 56.93 54.99 2bux s PHE 185 Cb -0.14 -1.07 -0.06 0.00 -0.34 0.00 0.00 43.02 41.40 2bux s PHE 185 CO 0.07 -0.76 0.49 -0.51 -1.46 0.00 0.00 175.22 173.04 2bux s ASP 186 N 1.96 6.86 -0.18 6.13 1.01 -1.26 -4.04 116.67 127.16 2bux s ASP 186 Ca 0.07 1.05 -0.02 0.00 0.71 0.00 0.00 52.55 54.36 2bux s ASP 186 Cb -0.16 -2.28 -0.01 0.00 1.01 0.00 0.00 42.92 41.47 2bux s ASP 186 CO -0.26 0.23 -0.08 -0.63 0.21 0.00 0.00 175.17 174.64 2bux s ILE 187 N -1.23 3.29 -0.31 0.77 1.01 -0.06 -4.94 121.20 119.72 2bux s ILE 187 Ca 0.30 -0.55 -0.04 0.00 0.00 0.00 0.00 60.65 60.37 2bux s ILE 187 Cb -0.17 -2.45 0.04 0.00 0.01 0.00 0.00 42.46 39.90 2bux s ILE 187 CO 0.17 0.47 0.03 -0.13 0.00 0.00 0.00 174.94 175.48 2bux s ARG 188 N 0.95 2.58 0.40 2.79 0.52 -1.26 -0.66 118.95 124.26 2bux s ARG 188 Ca -0.01 -1.18 0.19 0.00 -0.52 0.00 0.00 55.73 54.21 2bux s ARG 188 Cb -0.15 -3.26 0.82 0.00 0.52 0.00 0.00 34.95 32.88 2bux s ARG 188 CO 0.00 -0.60 1.81 0.82 0.02 0.00 0.00 175.30 177.35 2bux h ILE 189 N 6.30 0.93 -2.24 1.52 2.04 -1.68 0.12 117.51 124.50 2bux h ILE 189 Ca -0.24 -1.31 -0.06 0.00 1.00 0.00 0.00 64.86 64.25 2bux h ILE 189 Cb 1.08 1.78 -0.22 0.00 -0.74 0.00 0.00 36.82 38.71 2bux h ILE 189 CO 0.56 0.33 -0.00 -1.58 0.00 0.00 0.00 178.15 177.46 2bux s GLN 190 N -3.85 0.70 0.00 2.37 0.74 -1.26 -4.78 119.66 113.59 2bux s GLN 190 Ca -0.01 0.89 0.00 0.00 0.05 0.00 0.00 55.36 56.28 2bux s GLN 190 Cb 0.12 0.32 0.00 0.00 1.10 0.00 0.00 33.01 34.55 2bux s GLN 190 CO 0.68 -0.09 0.00 0.41 -0.55 0.00 0.00 175.29 175.73 2bux n GLY 191 N 2.95 0.09 3.76 2.59 0.00 -1.26 -4.33 105.19 108.98 2bux n GLY 191 Ca -0.15 -1.95 -0.41 0.00 0.00 0.00 0.00 46.02 43.51 2bux n GLY 191 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2bux s GLU 192 N 0.00 4.21 -1.45 1.61 2.02 -1.26 -2.19 118.70 121.64 2bux s GLU 192 Ca 0.00 2.41 -0.07 0.00 0.02 0.00 0.00 54.97 57.33 2bux s GLU 192 Cb 0.00 -3.05 0.03 0.00 0.10 0.00 0.00 34.13 31.21 2bux s GLU 192 CO 0.00 -0.46 0.63 0.09 0.02 0.00 0.00 175.26 175.55 2bux n ASN 193 N 1.65 -5.24 -4.73 -0.19 3.02 -1.26 -4.88 115.26 103.63 2bux n ASN 193 Ca 0.05 -0.37 -0.42 0.00 -0.03 0.00 0.00 54.58 53.80 2bux n ASN 193 Cb 0.40 -4.25 -0.02 0.00 -0.61 0.00 0.00 39.78 35.30 2bux n ASN 193 CO 0.00 0.00 0.00 1.21 -2.62 0.00 0.00 177.26 175.85 2bux n GLU 194 N -4.04 2.67 -2.17 3.52 2.13 -0.93 -4.64 120.64 117.18 2bux n GLU 194 Ca -0.06 0.95 -0.40 0.00 0.66 0.00 0.00 57.16 58.32 2bux n GLU 194 Cb 0.58 -2.75 -0.02 0.00 0.27 0.00 0.00 31.44 29.52 2bux n GLU 194 CO 0.00 0.00 0.00 0.99 -0.41 0.00 0.00 177.13 177.71 2bux s THR 195 N 0.37 2.85 0.18 6.31 2.01 0.42 -4.95 115.64 122.82 2bux s THR 195 Ca 0.68 0.80 -0.30 0.00 0.31 0.00 0.00 61.69 63.18 2bux s THR 195 Cb -0.51 -3.49 -0.09 0.00 0.01 0.00 0.00 72.50 68.42 2bux s THR 195 CO 0.43 0.15 1.36 -0.69 -0.69 0.00 0.00 174.62 175.19 2bux s VAL 196 N -1.22 3.15 0.11 3.82 1.01 -1.26 -4.95 120.40 121.06 2bux s VAL 196 Ca 0.52 0.90 0.10 0.00 0.00 0.00 0.00 61.98 63.51 2bux s VAL 196 Cb -0.37 -3.58 -0.04 0.00 0.00 0.00 0.00 36.38 32.40 2bux s VAL 196 CO 0.48 0.11 -0.26 -0.36 0.00 0.00 0.00 175.10 175.08 2bux s PHE 197 N 0.43 2.20 0.18 5.22 0.08 -1.26 -4.68 117.98 120.14 2bux s PHE 197 Ca 0.60 -0.39 0.09 0.00 0.12 0.00 0.00 56.93 57.35 2bux s PHE 197 Cb -0.37 -1.21 -0.04 0.00 -0.57 0.00 0.00 43.02 40.83 2bux s PHE 197 CO 0.36 0.29 -0.10 -0.06 -0.10 0.00 0.00 175.22 175.61 2bux s PHE 198 N -1.05 2.63 -0.41 0.36 0.08 0.01 -5.00 117.98 114.60 2bux s PHE 198 Ca 0.12 -0.22 -0.10 0.00 0.12 0.00 0.00 56.93 56.85 2bux s PHE 198 Cb -0.10 -1.29 0.07 0.00 -0.57 0.00 0.00 43.02 41.13 2bux s PHE 198 CO 0.05 0.51 0.26 0.34 -0.10 0.00 0.00 175.22 176.28 2bux s ASP 199 N -2.80 5.71 0.00 1.36 3.68 -1.26 -4.26 116.67 119.10 2bux s ASP 199 Ca 0.25 -1.37 0.25 0.00 2.13 0.00 0.00 52.55 53.81 2bux s ASP 199 Cb -0.09 -2.02 0.41 0.00 -1.45 0.00 0.00 42.92 39.77 2bux s ASP 199 CO 0.15 -0.51 1.38 2.30 0.13 0.00 0.00 175.17 178.62