#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1buq n ASN 2 N 0.00 1.91 -4.61 6.12 3.02 -1.26 -4.84 115.26 115.60 1buq n ASN 2 Ca 0.00 0.36 -0.43 0.00 -0.03 0.00 0.00 54.58 54.48 1buq n ASN 2 Cb 0.00 -1.23 -0.02 0.00 -0.61 0.00 0.00 39.78 37.92 1buq n ASN 2 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 1buq s THR 3 N 7.62 4.27 -1.63 3.41 2.01 -1.26 -4.85 115.64 125.20 1buq s THR 3 Ca 1.11 1.34 0.18 0.00 0.31 0.00 0.00 61.69 64.63 1buq s THR 3 Cb -0.89 -4.56 0.38 0.00 0.01 0.00 0.00 72.50 67.44 1buq s THR 3 CO 0.49 -0.89 1.52 -0.81 -0.69 0.00 0.00 174.62 174.24 1buq n PRO 4 N 7.63 0.36 -0.32 4.92 -0.04 -1.26 -3.28 135.00 143.01 1buq n PRO 4 Ca 0.12 0.08 0.01 0.00 -0.04 0.00 0.00 63.50 63.67 1buq n PRO 4 Cb 0.49 -1.50 0.14 0.00 -0.04 0.00 0.00 33.50 32.59 1buq n PRO 4 CO 0.00 0.00 0.00 1.49 -0.04 0.00 0.00 175.50 176.95 1buq h GLU 5 N 0.00 1.00 0.32 0.54 4.81 -1.97 1.57 114.58 120.86 1buq h GLU 5 Ca 0.00 -0.06 -0.02 0.00 -0.13 0.00 0.00 59.36 59.15 1buq h GLU 5 Cb 0.11 -0.23 0.00 0.00 0.63 0.00 0.00 28.75 29.27 1buq h GLU 5 CO 0.00 0.66 -0.15 0.45 -0.73 0.00 0.00 179.01 179.24 1buq h HIS 6 N 1.03 -0.40 -0.71 0.92 3.86 -1.98 -1.93 115.15 115.94 1buq h HIS 6 Ca 0.38 -0.01 0.15 0.00 -1.16 0.00 0.00 60.37 59.73 1buq h HIS 6 Cb 0.14 0.13 -0.04 0.00 1.06 0.00 0.00 27.41 28.70 1buq h HIS 6 CO -0.02 -0.25 0.48 0.52 0.86 0.00 0.00 177.93 179.52 1buq h MET 7 N -0.83 0.31 -0.26 2.45 2.86 -1.73 0.21 114.93 117.96 1buq h MET 7 Ca -0.04 -0.02 -0.08 0.00 -2.06 0.00 0.00 59.70 57.49 1buq h MET 7 Cb 0.33 -0.07 -0.01 0.00 0.06 0.00 0.00 31.60 31.90 1buq h MET 7 CO 0.07 0.21 -0.20 1.15 1.06 0.00 0.00 176.91 179.20 1buq h THR 8 N 0.32 1.25 -0.56 2.22 2.02 0.23 -2.76 112.91 115.62 1buq h THR 8 Ca 0.34 -1.14 0.09 0.00 0.77 0.00 0.00 66.41 66.47 1buq h THR 8 Cb 0.89 1.27 -0.07 0.00 -1.74 0.00 0.00 68.15 68.50 1buq h THR 8 CO -0.09 0.37 0.17 0.00 0.37 0.00 0.00 175.52 176.34 1buq h ALA 9 N 1.38 0.69 0.00 6.16 0.00 0.26 1.28 119.26 129.03 1buq h ALA 9 Ca 0.07 0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.07 1buq h ALA 9 Cb 0.58 0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.47 1buq h ALA 9 CO 0.04 -0.24 0.08 0.28 0.00 0.00 0.00 179.25 179.41 1buq h VAL 10 N 0.33 0.00 0.09 0.00 2.07 -1.48 -0.96 116.25 116.30 1buq h VAL 10 Ca 0.29 0.00 -0.33 0.00 0.82 0.00 0.00 66.70 67.47 1buq h VAL 10 Cb 0.37 0.87 -0.02 0.00 -1.52 0.00 0.00 31.29 30.99 1buq h VAL 10 CO -0.32 0.00 -1.82 0.52 0.02 0.00 0.00 177.57 175.97 1buq n VAL 11 N -2.96 1.71 0.00 2.57 0.31 0.39 -3.00 118.33 117.35 1buq n VAL 11 Ca -0.03 -0.48 0.00 0.00 -0.01 0.00 0.00 64.34 63.82 1buq n VAL 11 Cb 0.15 -1.82 0.00 0.00 -0.91 0.00 0.00 33.84 31.26 1buq n VAL 11 CO 0.00 0.00 0.00 1.67 -1.32 0.00 0.00 176.83 177.18 1buq n GLN 12 N -3.75 0.00 -0.31 5.55 7.27 0.15 -1.38 117.38 124.89 1buq n GLN 12 Ca -0.33 0.29 0.14 0.00 0.07 0.00 0.00 57.00 57.17 1buq n GLN 12 Cb 0.95 -1.25 0.29 0.00 2.41 0.00 0.00 30.24 32.64 1buq n GLN 12 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1buq h ARG 13 N 0.00 0.08 -0.85 3.69 3.08 -1.46 1.72 114.38 120.63 1buq h ARG 13 Ca 0.00 -0.00 0.19 0.00 0.07 0.00 0.00 59.98 60.24 1buq h ARG 13 Cb 0.00 -0.02 -0.11 0.00 0.08 0.00 0.00 29.97 29.92 1buq h ARG 13 CO 0.00 0.05 0.36 -0.92 -1.07 0.00 0.00 179.97 178.40 1buq h TYR 14 N 0.08 0.61 0.13 3.04 5.03 -1.43 0.10 116.97 124.53 1buq h TYR 14 Ca 0.58 0.04 -0.35 0.00 2.58 0.00 0.00 58.73 61.58 1buq h TYR 14 Cb 1.20 -0.14 -0.01 0.00 1.55 0.00 0.00 36.73 39.33 1buq h TYR 14 CO -0.38 0.00 -1.88 0.28 -1.32 0.00 0.00 178.16 174.86 1buq h VAL 15 N 0.43 0.75 -1.07 1.81 2.07 0.32 -3.11 116.25 117.46 1buq h VAL 15 Ca 0.51 -2.45 0.28 0.00 0.82 0.00 0.00 66.70 65.86 1buq h VAL 15 Cb 0.90 2.58 -0.09 0.00 -1.52 0.00 0.00 31.29 33.15 1buq h VAL 15 CO -0.48 0.85 0.70 0.00 0.02 0.00 0.00 177.57 178.65 1buq h ALA 16 N 0.21 2.35 -0.05 1.67 0.00 0.26 2.30 119.26 126.00 1buq h ALA 16 Ca -0.38 0.05 -0.19 0.00 0.00 0.00 0.00 54.91 54.40 1buq h ALA 16 Cb 2.05 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 19.88 1buq h ALA 16 CO 0.11 -0.77 -0.77 0.00 0.00 0.00 0.00 179.25 177.82 1buq h ALA 17 N 1.60 0.57 0.73 0.00 0.00 -0.92 -1.65 119.26 119.59 1buq h ALA 17 Ca 0.60 -0.64 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 1buq h ALA 17 Cb 1.65 -0.06 0.01 0.00 0.00 0.00 0.00 17.79 19.39 1buq h ALA 17 CO -0.27 0.79 -0.35 -0.07 0.00 0.00 0.00 179.25 179.35 1buq h LEU 18 N 0.23 -0.83 -0.73 0.00 3.38 0.36 2.31 115.31 120.03 1buq h LEU 18 Ca -0.04 0.01 0.14 0.00 0.09 0.00 0.00 57.88 58.08 1buq h LEU 18 Cb 1.36 0.21 -0.09 0.00 0.09 0.00 0.00 40.66 42.23 1buq h LEU 18 CO 0.13 -0.49 0.27 -1.13 0.09 0.00 0.00 178.44 177.31 1buq h ASN 19 N -1.16 0.22 -0.34 -0.43 -0.00 0.27 0.74 115.58 114.89 1buq h ASN 19 Ca -0.10 0.11 0.00 0.00 -0.00 0.00 0.00 56.30 56.31 1buq h ASN 19 Cb 0.77 0.10 0.00 0.00 -0.00 0.00 0.00 38.32 39.20 1buq h ASN 19 CO 0.16 0.08 0.00 0.00 -0.00 0.00 0.00 177.43 177.67 1buq n ALA 20 N -2.53 2.52 -2.42 1.57 0.00 -0.62 -4.87 120.51 114.15 1buq n ALA 20 Ca 0.13 -0.64 -0.06 0.00 0.00 0.00 0.00 53.44 52.87 1buq n ALA 20 Cb 0.40 -0.98 -0.00 0.00 0.00 0.00 0.00 19.45 18.87 1buq n ALA 20 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1buq n GLY 21 N 0.98 -0.46 2.53 0.00 0.00 0.45 -4.78 105.19 103.91 1buq n GLY 21 Ca 0.12 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.74 1buq n GLY 21 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1buq n ASP 22 N -1.57 7.82 -0.37 1.61 -0.08 0.67 -4.73 116.55 119.90 1buq n ASP 22 Ca -0.07 -3.24 0.27 0.00 -1.51 0.00 0.00 54.79 50.24 1buq n ASP 22 Cb 0.54 -1.33 0.54 0.00 2.34 0.00 0.00 41.12 43.21 1buq n ASP 22 CO 0.00 0.00 0.00 0.25 0.12 0.00 0.00 177.20 177.57 1buq h LEU 23 N 5.40 0.40 -2.00 -2.67 5.85 -1.87 0.68 115.31 121.10 1buq h LEU 23 Ca 0.66 0.13 0.55 0.00 0.84 0.00 0.00 57.88 60.05 1buq h LEU 23 Cb 0.32 0.08 -0.08 0.00 0.37 0.00 0.00 40.66 41.35 1buq h LEU 23 CO 1.43 -0.05 1.36 0.44 -0.34 0.00 0.00 178.44 181.28 1buq h ASP 24 N 0.28 0.00 0.27 1.25 5.19 -1.94 2.21 116.42 123.67 1buq h ASP 24 Ca 0.70 0.00 -0.34 0.00 -0.62 0.00 0.00 57.03 56.77 1buq h ASP 24 Cb 1.88 0.00 -0.02 0.00 0.18 0.00 0.00 39.33 41.37 1buq h ASP 24 CO -0.41 0.00 -1.85 1.23 -3.12 0.00 0.00 179.24 175.09 1buq h GLY 25 N 0.00 0.23 0.93 2.75 0.00 -0.03 -3.05 103.07 103.92 1buq h GLY 25 Ca 0.90 -0.60 -0.02 0.00 0.00 0.00 0.00 47.33 47.61 1buq h GLY 25 CO -0.01 0.53 -0.26 -2.22 0.00 0.00 0.00 176.54 174.58 1buq h ILE 26 N 0.06 0.47 -0.99 2.60 2.04 0.35 0.34 117.51 122.37 1buq h ILE 26 Ca -0.36 0.00 0.12 0.00 1.00 0.00 0.00 64.86 65.62 1buq h ILE 26 Cb 2.03 0.47 -0.08 0.00 -0.74 0.00 0.00 36.82 38.50 1buq h ILE 26 CO 0.10 0.00 0.63 0.58 0.00 0.00 0.00 178.15 179.46 1buq h VAL 27 N -0.68 0.93 0.08 1.67 2.07 -0.58 0.62 116.25 120.36 1buq h VAL 27 Ca -0.06 -0.34 0.01 0.00 0.82 0.00 0.00 66.70 67.14 1buq h VAL 27 Cb 0.54 -0.14 -0.02 0.00 -1.52 0.00 0.00 31.29 30.15 1buq h VAL 27 CO 0.08 0.18 -0.15 0.00 0.02 0.00 0.00 177.57 177.69 1buq h ALA 28 N 1.54 -0.24 0.00 1.67 0.00 -1.12 0.15 119.26 121.26 1buq h ALA 28 Ca 0.49 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.38 1buq h ALA 28 Cb 0.48 0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.51 1buq h ALA 28 CO -0.25 -0.67 0.00 1.25 0.00 0.00 0.00 179.25 179.58 1buq h LEU 29 N -0.29 0.00 -8.94 0.00 5.85 0.15 -3.41 115.31 108.67 1buq h LEU 29 Ca 0.03 0.00 -0.62 0.00 0.84 0.00 0.00 57.88 58.12 1buq h LEU 29 Cb 0.31 0.00 -0.14 0.00 0.37 0.00 0.00 40.66 41.20 1buq h LEU 29 CO -0.09 0.00 -0.14 -0.36 -0.34 0.00 0.00 178.44 177.51 1buq s PHE 30 N -3.47 3.25 1.03 1.25 0.08 0.20 0.26 117.98 120.58 1buq s PHE 30 Ca 0.02 0.49 -0.21 0.00 0.12 0.00 0.00 56.93 57.35 1buq s PHE 30 Cb 0.09 -2.65 -0.01 0.00 -0.57 0.00 0.00 43.02 39.88 1buq s PHE 30 CO 0.38 -0.27 -0.57 0.00 -0.10 0.00 0.00 175.22 174.67 1buq n ALA 31 N 5.43 -3.90 0.19 5.36 0.00 0.18 -4.81 120.51 122.95 1buq n ALA 31 Ca -0.06 -1.24 0.06 0.00 0.00 0.00 0.00 53.44 52.19 1buq n ALA 31 Cb 0.50 -1.07 0.30 0.00 0.00 0.00 0.00 19.45 19.18 1buq n ALA 31 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1buq h ASP 32 N -1.74 0.00 -0.82 0.00 3.32 -1.89 -3.19 116.42 112.10 1buq h ASP 32 Ca -0.42 0.00 -0.54 0.00 0.02 0.00 0.00 57.03 56.10 1buq h ASP 32 Cb 1.23 0.00 -0.43 0.00 0.22 0.00 0.00 39.33 40.35 1buq h ASP 32 CO 0.27 0.37 -0.83 0.47 -1.72 0.00 0.00 179.24 177.80 1buq n ASP 33 N -3.43 4.70 -4.79 6.45 8.00 -1.26 0.08 116.55 126.30 1buq n ASP 33 Ca 0.00 -3.64 -0.33 0.00 0.71 0.00 0.00 54.79 51.53 1buq n ASP 33 Cb 0.54 -0.36 0.02 0.00 -0.02 0.00 0.00 41.12 41.30 1buq n ASP 33 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1buq s ALA 34 N -3.60 2.63 0.26 2.24 0.00 -1.21 -4.24 121.76 117.85 1buq s ALA 34 Ca 0.49 0.53 0.09 0.00 0.00 0.00 0.00 51.96 53.07 1buq s ALA 34 Cb 0.40 -3.28 -0.04 0.00 0.00 0.00 0.00 23.12 20.20 1buq s ALA 34 CO 0.01 -0.96 -0.00 0.95 0.00 0.00 0.00 175.76 175.76 1buq s THR 35 N -2.29 3.48 0.21 0.00 -4.23 -0.02 0.25 115.64 113.04 1buq s THR 35 Ca 0.66 -1.88 -0.09 0.00 -1.18 0.00 0.00 61.69 59.20 1buq s THR 35 Cb -0.19 -2.85 -0.01 0.00 1.34 0.00 0.00 72.50 70.79 1buq s THR 35 CO 0.36 -0.36 0.34 -0.69 -0.54 0.00 0.00 174.62 173.74 1buq s VAL 36 N -2.28 0.03 -0.21 2.29 1.01 -0.72 -2.07 120.40 118.45 1buq s VAL 36 Ca 0.31 -1.49 -0.04 0.00 0.00 0.00 0.00 61.98 60.77 1buq s VAL 36 Cb -0.07 -2.10 0.10 0.00 0.00 0.00 0.00 36.38 34.32 1buq s VAL 36 CO 0.20 -0.12 0.28 -1.61 0.00 0.00 0.00 175.10 173.85 1buq s GLU 37 N -4.02 0.24 -0.28 2.72 2.02 -1.23 -1.85 118.70 116.30 1buq s GLU 37 Ca 0.23 0.38 -0.29 0.00 0.02 0.00 0.00 54.97 55.31 1buq s GLU 37 Cb 0.02 -0.83 0.19 0.00 0.10 0.00 0.00 34.13 33.61 1buq s GLU 37 CO 0.06 -0.61 1.34 0.34 0.02 0.00 0.00 175.26 176.41 1buq s ASP 38 N 2.41 -0.06 1.04 -0.19 2.15 0.85 -2.83 116.67 120.05 1buq s ASP 38 Ca 0.08 0.06 -0.16 0.00 0.43 0.00 0.00 52.55 52.96 1buq s ASP 38 Cb -0.15 0.05 0.22 0.00 -0.30 0.00 0.00 42.92 42.73 1buq s ASP 38 CO -0.13 -0.05 1.18 -2.16 -0.17 0.00 0.00 175.17 173.84 1buq s PRO 39 N -0.98 0.04 -0.31 4.34 0.04 -1.26 -4.32 135.00 132.56 1buq s PRO 39 Ca 0.08 -0.04 -0.43 0.00 0.04 0.00 0.00 61.00 60.65 1buq s PRO 39 Cb -0.01 -1.74 -0.19 0.00 0.04 0.00 0.00 34.50 32.60 1buq s PRO 39 CO -0.08 -2.88 1.50 1.33 0.04 0.00 0.00 177.00 176.91 1buq n VAL 40 N -4.18 0.06 0.00 -0.36 0.24 -1.26 -3.81 118.33 109.02 1buq n VAL 40 Ca 0.11 -0.01 0.00 0.00 -2.04 0.00 0.00 64.34 62.40 1buq n VAL 40 Cb 0.59 -0.56 0.00 0.00 -1.47 0.00 0.00 33.84 32.41 1buq n VAL 40 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1buq n GLY 41 N 3.41 0.74 7.00 7.63 0.00 -1.26 -5.02 105.19 117.68 1buq n GLY 41 Ca 0.27 -0.26 0.00 0.00 0.00 0.00 0.00 46.02 46.03 1buq n GLY 41 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1buq n SER 42 N 0.00 -0.04 -2.55 1.61 2.88 -1.25 -4.99 113.62 109.28 1buq n SER 42 Ca 0.00 0.00 -0.10 0.00 -1.33 0.00 0.00 58.87 57.44 1buq n SER 42 Cb 0.00 0.00 0.05 0.00 -0.75 0.00 0.00 64.21 63.51 1buq n SER 42 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 1buq n GLU 43 N 0.00 -2.94 -2.27 -1.46 1.02 -1.26 -2.20 120.64 111.52 1buq n GLU 43 Ca 0.00 0.54 -0.26 0.00 -0.02 0.00 0.00 57.16 57.42 1buq n GLU 43 Cb 0.00 -4.43 0.11 0.00 -0.02 0.00 0.00 31.44 27.10 1buq n GLU 43 CO 0.00 0.00 0.00 -1.25 1.18 0.00 0.00 177.13 177.06 1buq s PRO 44 N -4.42 1.66 -0.25 3.49 0.04 -1.25 -0.10 135.00 134.17 1buq s PRO 44 Ca 0.12 -0.59 -0.02 0.00 0.04 0.00 0.00 61.00 60.56 1buq s PRO 44 Cb -0.02 -2.15 0.14 0.00 0.04 0.00 0.00 34.50 32.51 1buq s PRO 44 CO 0.46 -1.57 0.38 0.50 0.04 0.00 0.00 177.00 176.81 1buq s ARG 45 N -5.35 0.36 -0.12 4.56 6.06 -0.77 -4.88 118.95 118.80 1buq s ARG 45 Ca 0.65 0.50 -0.04 0.00 -2.50 0.00 0.00 55.73 54.34 1buq s ARG 45 Cb -0.07 -0.46 -0.04 0.00 0.06 0.00 0.00 34.95 34.44 1buq s ARG 45 CO 0.46 -0.68 0.04 -1.54 -2.50 0.00 0.00 175.30 171.08 1buq s SER 46 N 2.55 5.51 0.00 -2.12 1.04 -1.26 -1.75 113.70 117.67 1buq s SER 46 Ca 0.13 0.16 0.00 0.00 0.48 0.00 0.00 55.95 56.72 1buq s SER 46 Cb -0.15 -1.73 0.00 0.00 0.10 0.00 0.00 66.02 64.24 1buq s SER 46 CO -0.17 0.32 0.00 0.61 0.98 0.00 0.00 173.24 174.97 1buq n GLY 47 N 2.58 2.41 0.30 7.32 0.00 0.14 -4.32 105.19 113.62 1buq n GLY 47 Ca -0.18 -1.89 -0.12 0.00 0.00 0.00 0.00 46.02 43.83 1buq n GLY 47 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1buq h THR 48 N 0.00 0.00 -0.74 2.61 2.02 -0.57 1.12 112.91 117.35 1buq h THR 48 Ca 0.00 -0.03 0.21 0.00 0.77 0.00 0.00 66.41 67.37 1buq h THR 48 Cb 0.00 0.00 -0.03 0.00 -1.74 0.00 0.00 68.15 66.38 1buq h THR 48 CO 0.00 0.00 0.87 0.00 0.37 0.00 0.00 175.52 176.76 1buq h ALA 49 N -1.62 2.56 0.00 6.16 0.00 -1.89 0.26 119.26 124.73 1buq h ALA 49 Ca -0.08 -0.03 -0.11 0.00 0.00 0.00 0.00 54.91 54.70 1buq h ALA 49 Cb 0.58 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.41 1buq h ALA 49 CO 0.13 -1.25 -0.71 0.00 0.00 0.00 0.00 179.25 177.41 1buq h ALA 50 N 0.95 0.13 -0.30 0.00 0.00 -1.49 -1.94 119.26 116.61 1buq h ALA 50 Ca 0.35 -0.79 0.05 0.00 0.00 0.00 0.00 54.91 54.52 1buq h ALA 50 Cb 2.09 0.46 -0.04 0.00 0.00 0.00 0.00 17.79 20.30 1buq h ALA 50 CO -0.00 0.45 0.02 0.82 0.00 0.00 0.00 179.25 180.53 1buq h ILE 51 N -1.00 0.81 0.18 0.00 1.08 0.35 0.41 117.51 119.34 1buq h ILE 51 Ca -0.17 -0.04 -0.01 0.00 -0.39 0.00 0.00 64.86 64.26 1buq h ILE 51 Cb 0.93 0.68 0.00 0.00 -3.07 0.00 0.00 36.82 35.37 1buq h ILE 51 CO -0.10 0.02 -0.09 -0.09 -0.69 0.00 0.00 178.15 177.21 1buq h ARG 52 N 0.12 -0.23 -0.90 2.37 2.43 -0.78 0.89 114.38 118.28 1buq h ARG 52 Ca 0.14 0.02 0.24 0.00 -0.81 0.00 0.00 59.98 59.57 1buq h ARG 52 Cb 0.18 0.05 -0.05 0.00 -0.42 0.00 0.00 29.97 29.73 1buq h ARG 52 CO -0.22 0.14 0.63 1.49 -1.51 0.00 0.00 179.97 180.50 1buq h GLU 53 N -0.66 0.16 0.00 0.20 4.81 -1.09 1.72 114.58 119.72 1buq h GLU 53 Ca -0.02 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.20 1buq h GLU 53 Cb 0.48 -0.04 0.00 0.00 0.63 0.00 0.00 28.75 29.82 1buq h GLU 53 CO 0.04 0.11 0.00 0.34 -0.73 0.00 0.00 179.01 178.77 1buq n PHE 54 N -4.38 0.00 -0.44 0.92 7.35 0.14 -2.74 117.46 118.31 1buq n PHE 54 Ca 0.19 0.00 0.40 0.00 -0.76 0.00 0.00 57.45 57.28 1buq n PHE 54 Cb 0.86 -0.38 0.74 0.00 0.35 0.00 0.00 39.48 41.06 1buq n PHE 54 CO 0.00 0.00 0.00 0.74 -0.76 0.00 0.00 176.76 176.74 1buq h PHE 55 N 0.00 0.11 -0.23 -5.13 0.04 0.10 1.11 116.94 112.95 1buq h PHE 55 Ca 0.00 0.00 -0.04 0.00 2.80 0.00 0.00 57.97 60.74 1buq h PHE 55 Cb 0.00 -0.03 -0.01 0.00 2.20 0.00 0.00 35.95 38.11 1buq h PHE 55 CO 0.00 -0.02 -0.01 0.00 -0.60 0.00 0.00 178.31 177.69 1buq h ALA 56 N 1.33 0.31 -0.60 2.45 0.00 0.25 0.36 119.26 123.36 1buq h ALA 56 Ca 0.70 -0.22 -0.00 0.00 0.00 0.00 0.00 54.91 55.38 1buq h ALA 56 Cb 2.66 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 20.34 1buq h ALA 56 CO -0.07 0.04 0.36 -0.97 0.00 0.00 0.00 179.25 178.61 1buq h ASN 57 N 0.17 0.71 -0.04 0.00 -0.73 0.14 -0.73 115.58 115.10 1buq h ASN 57 Ca 0.06 -0.04 -0.12 0.00 1.87 0.00 0.00 56.30 58.08 1buq h ASN 57 Cb 0.42 -0.18 -0.01 0.00 0.27 0.00 0.00 38.32 38.82 1buq h ASN 57 CO 0.01 0.55 -0.34 -1.28 -0.37 0.00 0.00 177.43 176.00 1buq h SER 58 N 0.82 0.54 0.48 1.15 0.87 -0.78 -1.96 113.55 114.67 1buq h SER 58 Ca 0.22 -0.22 -0.00 0.00 -1.23 0.00 0.00 61.79 60.56 1buq h SER 58 Cb -0.03 -0.15 -0.00 0.00 -0.44 0.00 0.00 62.40 61.78 1buq h SER 58 CO -0.04 0.85 -0.01 0.25 -0.53 0.00 0.00 176.83 177.35 1buq h LEU 59 N 0.45 0.00 0.00 2.23 5.85 0.57 -0.94 115.31 123.46 1buq h LEU 59 Ca 0.05 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.77 1buq h LEU 59 Cb 0.81 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.84 1buq h LEU 59 CO 0.07 0.01 0.00 0.29 -0.34 0.00 0.00 178.44 178.47 1buq n LYS 60 N -3.13 0.08 -2.97 1.25 5.02 -0.74 -4.45 118.16 113.23 1buq n LYS 60 Ca -0.01 0.25 -0.43 0.00 -2.02 0.00 0.00 58.31 56.10 1buq n LYS 60 Cb 0.19 -1.50 -0.05 0.00 -0.02 0.00 0.00 35.03 33.64 1buq n LYS 60 CO 0.00 0.00 0.00 -1.17 -0.52 0.00 0.00 177.40 175.71 1buq s LEU 61 N -2.77 4.31 -0.89 -0.35 2.96 -0.36 -4.98 118.68 116.60 1buq s LEU 61 Ca 0.08 -0.24 -0.25 0.00 -0.22 0.00 0.00 54.13 53.50 1buq s LEU 61 Cb 0.07 -2.88 -0.01 0.00 0.50 0.00 0.00 46.19 43.88 1buq s LEU 61 CO 0.17 -0.95 1.72 -2.16 -1.32 0.00 0.00 176.35 173.81 1buq s PRO 62 N 3.30 2.94 0.32 0.98 0.04 -1.26 -4.93 135.00 136.40 1buq s PRO 62 Ca 0.28 -0.43 0.06 0.00 0.04 0.00 0.00 61.00 60.95 1buq s PRO 62 Cb -0.13 -4.99 -0.03 0.00 0.04 0.00 0.00 34.50 29.39 1buq s PRO 62 CO 0.21 -2.83 0.28 -0.51 0.04 0.00 0.00 177.00 174.20 1buq s LEU 63 N 8.00 1.66 -0.19 -3.56 1.02 -1.26 -4.38 118.68 119.96 1buq s LEU 63 Ca 0.59 -1.72 -0.08 0.00 0.02 0.00 0.00 54.13 52.95 1buq s LEU 63 Cb -0.05 0.61 -0.04 0.00 0.02 0.00 0.00 46.19 46.73 1buq s LEU 63 CO 0.00 -1.07 0.08 0.00 0.02 0.00 0.00 176.35 175.39 1buq s ALA 64 N -3.46 3.44 -0.28 4.21 0.00 0.45 -4.84 121.76 121.27 1buq s ALA 64 Ca 0.40 -0.77 -0.04 0.00 0.00 0.00 0.00 51.96 51.55 1buq s ALA 64 Cb 0.02 -1.99 0.03 0.00 0.00 0.00 0.00 23.12 21.19 1buq s ALA 64 CO 0.26 0.11 0.01 0.08 0.00 0.00 0.00 175.76 176.22 1buq s VAL 65 N 0.49 3.30 -0.32 0.00 1.01 -1.26 -2.31 120.40 121.31 1buq s VAL 65 Ca 0.04 -1.01 0.02 0.00 0.00 0.00 0.00 61.98 61.03 1buq s VAL 65 Cb -0.12 -2.75 0.16 0.00 0.00 0.00 0.00 36.38 33.66 1buq s VAL 65 CO 0.00 0.07 0.39 -0.70 0.00 0.00 0.00 175.10 174.86 1buq s GLU 66 N 1.37 0.47 1.04 2.72 2.12 -1.23 -4.67 118.70 120.51 1buq s GLU 66 Ca -0.00 -0.18 -0.24 0.00 0.36 0.00 0.00 54.97 54.91 1buq s GLU 66 Cb -0.18 -0.45 -0.07 0.00 0.26 0.00 0.00 34.13 33.69 1buq s GLU 66 CO -0.01 -1.08 -0.89 1.28 -0.54 0.00 0.00 175.26 174.01 1buq n LEU 67 N 5.03 -2.70 0.00 2.70 4.32 -1.26 -4.24 117.00 120.86 1buq n LEU 67 Ca 0.03 -0.06 0.00 0.00 -0.02 0.00 0.00 56.01 55.96 1buq n LEU 67 Cb 0.48 -0.68 0.00 0.00 -1.62 0.00 0.00 43.42 41.60 1buq n LEU 67 CO 0.01 -2.72 0.00 1.07 -1.22 0.00 0.00 177.39 174.53 1buq n THR 68 N -3.88 0.00 -0.43 -5.08 5.66 -1.26 -4.88 114.28 104.40 1buq n THR 68 Ca -0.01 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.99 1buq n THR 68 Cb 0.68 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.46 1buq n THR 68 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1buq n GLN 69 N -1.39 3.51 -5.03 1.09 10.64 -1.26 -5.08 117.38 119.87 1buq n GLN 69 Ca 0.00 0.00 -0.32 0.00 -1.83 0.00 0.00 57.00 54.85 1buq n GLN 69 Cb 0.00 0.00 -0.16 0.00 -0.86 0.00 0.00 30.24 29.22 1buq n GLN 69 CO 0.00 0.00 0.00 -2.00 -1.83 0.00 0.00 177.06 173.23 1buq s GLU 70 N 2.15 3.05 0.60 2.61 2.12 -1.26 -5.10 118.70 122.87 1buq s GLU 70 Ca 0.00 -0.79 -0.20 0.00 0.36 0.00 0.00 54.97 54.34 1buq s GLU 70 Cb 0.00 -2.41 -0.03 0.00 0.26 0.00 0.00 34.13 31.95 1buq s GLU 70 CO 0.00 0.27 1.31 0.08 -0.54 0.00 0.00 175.26 176.38 1buq s VAL 71 N 0.16 2.10 -0.57 3.70 1.01 -1.26 -4.82 120.40 120.71 1buq s VAL 71 Ca -0.10 0.07 -0.03 0.00 0.00 0.00 0.00 61.98 61.92 1buq s VAL 71 Cb -0.16 -3.03 0.15 0.00 0.00 0.00 0.00 36.38 33.34 1buq s VAL 71 CO 0.06 -0.01 0.38 -0.13 0.00 0.00 0.00 175.10 175.41 1buq s ARG 72 N -3.17 2.43 0.05 2.72 3.00 0.24 -4.98 118.95 119.24 1buq s ARG 72 Ca 0.78 -2.37 0.03 0.00 0.00 0.00 0.00 55.73 54.17 1buq s ARG 72 Cb -0.38 -3.70 -0.04 0.00 0.00 0.00 0.00 34.95 30.83 1buq s ARG 72 CO 0.42 -1.15 0.01 0.00 0.00 0.00 0.00 175.30 174.58 1buq s ALA 73 N 0.21 3.32 -0.01 2.13 0.00 -1.26 0.25 121.76 126.41 1buq s ALA 73 Ca 0.15 -1.04 -0.29 0.00 0.00 0.00 0.00 51.96 50.78 1buq s ALA 73 Cb -0.21 -1.28 0.07 0.00 0.00 0.00 0.00 23.12 21.70 1buq s ALA 73 CO -0.03 0.69 0.69 0.14 0.00 0.00 0.00 175.76 177.24 1buq s VAL 74 N -1.23 0.00 0.00 0.00 -7.23 -1.10 -4.87 120.40 105.97 1buq s VAL 74 Ca 0.24 0.00 0.00 0.00 -1.81 0.00 0.00 61.98 60.41 1buq s VAL 74 Cb -0.12 -1.00 0.00 0.00 0.56 0.00 0.00 36.38 35.82 1buq s VAL 74 CO 0.15 0.00 0.00 0.00 -0.31 0.00 0.00 175.10 174.94 1buq n ALA 75 N 0.56 0.00 1.61 1.32 0.00 -1.26 -0.93 120.51 121.82 1buq n ALA 75 Ca -0.18 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.36 1buq n ALA 75 Cb 0.59 0.00 0.47 0.00 0.00 0.00 0.00 19.45 20.51 1buq n ALA 75 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1buq n ASN 76 N -2.94 0.85 -0.10 0.00 5.03 -1.26 -4.85 115.26 112.00 1buq n ASN 76 Ca 0.00 -1.55 0.00 0.00 0.87 0.00 0.00 54.58 53.90 1buq n ASN 76 Cb 0.00 -0.05 0.00 0.00 -1.02 0.00 0.00 39.78 38.71 1buq n ASN 76 CO 0.00 0.00 0.00 -0.62 -1.83 0.00 0.00 177.26 174.81 1buq n GLU 77 N -0.22 3.56 0.00 3.52 1.02 -0.10 0.26 120.64 128.68 1buq n GLU 77 Ca 0.15 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.29 1buq n GLU 77 Cb 0.20 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.62 1buq n GLU 77 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1buq n ALA 78 N -3.00 0.00 -3.56 0.62 0.00 -0.18 -2.73 120.51 111.66 1buq n ALA 78 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.32 1buq n ALA 78 Cb 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.34 1buq n ALA 78 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1buq s ALA 79 N -2.00 -0.92 0.21 0.00 0.00 0.69 0.21 121.76 119.96 1buq s ALA 79 Ca 0.00 1.28 -0.11 0.00 0.00 0.00 0.00 51.96 53.13 1buq s ALA 79 Cb 0.00 -0.77 -0.01 0.00 0.00 0.00 0.00 23.12 22.34 1buq s ALA 79 CO 0.00 -0.22 0.38 -0.59 0.00 0.00 0.00 175.76 175.33 1buq s PHE 80 N 0.98 0.42 0.17 0.00 -0.71 0.13 0.82 117.98 119.79 1buq s PHE 80 Ca -0.06 -0.76 -0.03 0.00 -1.04 0.00 0.00 56.93 55.04 1buq s PHE 80 Cb -0.07 0.05 -0.03 0.00 -1.21 0.00 0.00 43.02 41.75 1buq s PHE 80 CO -0.08 -0.86 0.14 0.00 -1.34 0.00 0.00 175.22 173.09 1buq s ALA 81 N -4.00 0.83 0.11 1.99 0.00 -1.26 0.22 121.76 119.65 1buq s ALA 81 Ca 0.21 -1.47 -0.04 0.00 0.00 0.00 0.00 51.96 50.66 1buq s ALA 81 Cb 0.01 1.12 0.02 0.00 0.00 0.00 0.00 23.12 24.27 1buq s ALA 81 CO 0.05 -0.58 0.22 1.97 0.00 0.00 0.00 175.76 177.42 1buq n PHE 82 N -0.21 -1.35 -5.06 0.00 1.16 -1.20 -4.67 117.46 106.13 1buq n PHE 82 Ca -0.02 -0.53 -0.28 0.00 -1.87 0.00 0.00 57.45 54.75 1buq n PHE 82 Cb 0.65 0.26 -0.16 0.00 -1.61 0.00 0.00 39.48 38.61 1buq n PHE 82 CO 0.00 0.00 0.00 0.95 -1.87 0.00 0.00 176.76 175.84 1buq s THR 83 N -2.74 1.75 -0.20 1.97 -4.23 -1.26 -3.80 115.64 107.13 1buq s THR 83 Ca 0.05 -0.98 0.01 0.00 -1.18 0.00 0.00 61.69 59.60 1buq s THR 83 Cb -0.01 -1.46 0.04 0.00 1.34 0.00 0.00 72.50 72.40 1buq s THR 83 CO 0.03 0.47 -0.15 -0.69 -0.54 0.00 0.00 174.62 173.75 1buq s VAL 84 N -0.55 1.97 -0.12 2.29 1.01 0.12 -3.57 120.40 121.56 1buq s VAL 84 Ca 0.09 -1.13 0.02 0.00 0.00 0.00 0.00 61.98 60.95 1buq s VAL 84 Cb -0.09 -1.93 -0.00 0.00 0.00 0.00 0.00 36.38 34.37 1buq s VAL 84 CO -0.01 0.30 -0.20 -0.94 0.00 0.00 0.00 175.10 174.25 1buq s SER 85 N 1.27 3.37 0.23 3.32 1.04 -0.98 0.20 113.70 122.15 1buq s SER 85 Ca -0.00 -0.51 -0.04 0.00 0.48 0.00 0.00 55.95 55.88 1buq s SER 85 Cb -0.16 -1.48 -0.03 0.00 0.10 0.00 0.00 66.02 64.45 1buq s SER 85 CO -0.10 0.13 0.26 0.72 0.98 0.00 0.00 173.24 175.24 1buq s PHE 86 N 0.52 0.95 0.19 5.02 -0.71 -0.23 0.17 117.98 123.90 1buq s PHE 86 Ca -0.13 -1.20 0.05 0.00 -1.04 0.00 0.00 56.93 54.62 1buq s PHE 86 Cb -0.17 -0.32 -0.04 0.00 -1.21 0.00 0.00 43.02 41.29 1buq s PHE 86 CO 0.05 -0.79 0.19 -2.00 -1.34 0.00 0.00 175.22 171.33 1buq s GLU 87 N -4.01 3.01 0.00 1.99 -6.30 -1.26 -1.60 118.70 110.53 1buq s GLU 87 Ca 0.34 -0.88 0.00 0.00 -2.50 0.00 0.00 54.97 51.93 1buq s GLU 87 Cb 0.04 -2.68 0.00 0.00 0.00 0.00 0.00 34.13 31.49 1buq s GLU 87 CO 0.12 0.46 0.00 1.19 0.02 0.00 0.00 175.26 177.06 1buq n PHE 88 N -0.67 -0.04 -3.04 5.30 3.72 0.18 -4.82 117.46 118.09 1buq n PHE 88 Ca -0.08 0.00 -0.44 0.00 -0.05 0.00 0.00 57.45 56.88 1buq n PHE 88 Cb 0.56 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 39.10 1buq n PHE 88 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1buq n GLN 89 N -0.01 3.79 0.00 -1.08 10.64 -1.26 -4.22 117.38 125.24 1buq n GLN 89 Ca 0.00 -4.25 0.00 0.00 -1.83 0.00 0.00 57.00 50.92 1buq n GLN 89 Cb 0.00 -2.68 0.00 0.00 -0.86 0.00 0.00 30.24 26.70 1buq n GLN 89 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 1buq n GLY 90 N 2.58 1.45 3.36 2.61 0.00 -1.26 -5.08 105.19 108.84 1buq n GLY 90 Ca 0.29 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.22 1buq n GLY 90 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1buq s ARG 91 N -0.17 1.16 0.12 1.61 0.52 -1.26 -5.17 118.95 115.76 1buq s ARG 91 Ca 0.00 -1.05 0.05 0.00 -0.52 0.00 0.00 55.73 54.21 1buq s ARG 91 Cb 0.00 0.41 -0.04 0.00 0.52 0.00 0.00 34.95 35.84 1buq s ARG 91 CO 0.00 -0.44 0.04 0.21 0.02 0.00 0.00 175.30 175.13 1buq s LYS 92 N -3.92 2.65 0.05 3.54 2.20 -1.25 0.47 119.74 123.49 1buq s LYS 92 Ca 0.13 -0.86 0.01 0.00 -0.36 0.00 0.00 55.97 54.88 1buq s LYS 92 Cb 0.02 -2.56 -0.03 0.00 -1.51 0.00 0.00 37.83 33.75 1buq s LYS 92 CO -0.03 0.52 -0.05 0.95 -0.36 0.00 0.00 175.35 176.38 1buq s THR 93 N -1.48 0.37 0.21 3.43 -4.23 -0.63 -3.83 115.64 109.48 1buq s THR 93 Ca 0.28 -1.44 -0.01 0.00 -1.18 0.00 0.00 61.69 59.34 1buq s THR 93 Cb -0.11 -1.02 -0.04 0.00 1.34 0.00 0.00 72.50 72.67 1buq s THR 93 CO 0.20 -0.70 0.14 0.54 -0.54 0.00 0.00 174.62 174.26 1buq s VAL 94 N -2.64 0.00 -0.04 2.29 0.11 -1.25 -1.07 120.40 117.80 1buq s VAL 94 Ca -0.02 -1.99 -0.09 0.00 -2.93 0.00 0.00 61.98 56.95 1buq s VAL 94 Cb -0.01 -2.50 0.02 0.00 -1.53 0.00 0.00 36.38 32.36 1buq s VAL 94 CO -0.04 0.00 0.22 -0.69 -3.33 0.00 0.00 175.10 171.26 1buq s VAL 95 N -4.12 0.04 -0.44 2.04 1.01 0.52 -1.13 120.40 118.32 1buq s VAL 95 Ca 0.39 -0.34 0.07 0.00 0.00 0.00 0.00 61.98 62.10 1buq s VAL 95 Cb 0.07 -0.43 0.23 0.00 0.00 0.00 0.00 36.38 36.26 1buq s VAL 95 CO 0.13 -0.19 0.52 0.00 0.00 0.00 0.00 175.10 175.57 1buq n ALA 96 N 2.08 2.77 -2.59 5.51 0.00 0.60 0.16 120.51 129.03 1buq n ALA 96 Ca -0.18 -3.59 -0.03 0.00 0.00 0.00 0.00 53.44 49.64 1buq n ALA 96 Cb 0.57 -0.82 0.01 0.00 0.00 0.00 0.00 19.45 19.21 1buq n ALA 96 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1buq n PRO 97 N 1.57 0.72 -3.92 0.00 -0.04 -1.23 -4.57 135.00 127.51 1buq n PRO 97 Ca 0.24 -0.33 -0.10 0.00 -0.04 0.00 0.00 63.50 63.26 1buq n PRO 97 Cb 0.50 -0.06 -0.12 0.00 -0.04 0.00 0.00 33.50 33.79 1buq n PRO 97 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 1buq s ILE 98 N 0.17 0.07 0.29 0.52 1.09 0.16 -3.23 121.20 120.28 1buq s ILE 98 Ca 0.07 -0.55 0.11 0.00 -1.10 0.00 0.00 60.65 59.18 1buq s ILE 98 Cb -0.00 -0.20 -0.05 0.00 -1.06 0.00 0.00 42.46 41.14 1buq s ILE 98 CO 0.05 -0.30 -0.14 -0.62 -0.10 0.00 0.00 174.94 173.82 1buq s ASP 99 N -0.91 3.80 0.55 3.58 -1.08 0.60 0.65 116.67 123.86 1buq s ASP 99 Ca -0.10 -0.99 0.05 0.00 -0.52 0.00 0.00 52.55 50.99 1buq s ASP 99 Cb -0.06 -0.41 0.05 0.00 -1.46 0.00 0.00 42.92 41.04 1buq s ASP 99 CO -0.00 -0.01 0.41 1.41 0.52 0.00 0.00 175.17 177.50 1buq n HIS 100 N -0.71 -0.59 -3.75 -5.34 8.25 0.62 0.19 115.22 113.89 1buq n HIS 100 Ca -0.05 -2.33 -0.13 0.00 -0.26 0.00 0.00 57.72 54.95 1buq n HIS 100 Cb 0.60 -0.45 -0.09 0.00 1.12 0.00 0.00 29.99 31.17 1buq n HIS 100 CO 0.00 0.00 0.00 -0.06 0.64 0.00 0.00 176.34 176.92 1buq s PHE 101 N -2.73 -0.26 -0.26 4.41 0.08 0.57 -3.81 117.98 115.98 1buq s PHE 101 Ca 0.31 0.50 -0.04 0.00 0.12 0.00 0.00 56.93 57.83 1buq s PHE 101 Cb -0.02 0.12 0.09 0.00 -0.57 0.00 0.00 43.02 42.64 1buq s PHE 101 CO 0.20 -0.34 0.14 0.50 -0.10 0.00 0.00 175.22 175.62 1buq s ARG 102 N -0.89 0.18 0.47 0.44 3.00 0.36 -1.01 118.95 121.49 1buq s ARG 102 Ca -0.10 -0.36 -0.02 0.00 -1.00 0.00 0.00 55.73 54.25 1buq s ARG 102 Cb -0.04 -1.25 0.10 0.00 0.00 0.00 0.00 34.95 33.75 1buq s ARG 102 CO 0.03 -0.93 0.65 1.19 0.00 0.00 0.00 175.30 176.24 1buq n PHE 103 N 5.27 -3.30 0.00 5.12 3.01 0.74 -0.76 117.46 127.53 1buq n PHE 103 Ca -0.06 -0.99 0.00 0.00 1.01 0.00 0.00 57.45 57.41 1buq n PHE 103 Cb 0.44 -0.48 0.00 0.00 -0.01 0.00 0.00 39.48 39.43 1buq n PHE 103 CO 0.00 0.00 0.00 0.27 1.01 0.00 0.00 176.76 178.04 1buq n ASN 104 N -3.07 3.04 0.15 4.37 0.23 -1.26 -4.73 115.26 113.99 1buq n ASN 104 Ca 0.10 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.15 1buq n ASN 104 Cb 0.36 0.17 0.00 0.00 -2.08 0.00 0.00 39.78 38.23 1buq n ASN 104 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1buq n GLY 105 N 2.51 -1.47 0.00 4.83 0.00 -1.26 -5.03 105.19 104.77 1buq n GLY 105 Ca 0.00 0.30 0.00 0.00 0.00 0.00 0.00 46.02 46.32 1buq n GLY 105 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1buq n ALA 106 N -3.17 0.00 0.09 4.61 0.00 -1.26 -4.99 120.51 115.79 1buq n ALA 106 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1buq n ALA 106 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1buq n ALA 106 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1buq n GLY 107 N 0.00 -1.03 0.00 0.00 0.00 -1.26 -5.14 105.19 97.76 1buq n GLY 107 Ca 0.00 0.17 0.00 0.00 0.00 0.00 0.00 46.02 46.19 1buq n GLY 107 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1buq n LYS 108 N -2.87 1.45 -4.19 1.61 5.02 -1.26 -5.03 118.16 112.89 1buq n LYS 108 Ca 0.00 0.00 -0.22 0.00 -2.02 0.00 0.00 58.31 56.07 1buq n LYS 108 Cb 0.00 0.00 -0.06 0.00 -0.02 0.00 0.00 35.03 34.95 1buq n LYS 108 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1buq s VAL 109 N -0.90 3.78 0.21 -0.18 1.01 0.72 -4.49 120.40 120.56 1buq s VAL 109 Ca 0.00 -1.68 0.00 0.00 0.00 0.00 0.00 61.98 60.30 1buq s VAL 109 Cb 0.00 -3.08 0.00 0.00 0.00 0.00 0.00 36.38 33.30 1buq s VAL 109 CO 0.00 -0.34 0.00 0.52 0.00 0.00 0.00 175.10 175.28 1buq n VAL 110 N -1.05 0.43 -4.40 2.92 0.31 -0.49 0.51 118.33 116.56 1buq n VAL 110 Ca -0.06 0.14 -0.23 0.00 -0.01 0.00 0.00 64.34 64.18 1buq n VAL 110 Cb 0.59 -0.87 -0.11 0.00 -0.91 0.00 0.00 33.84 32.54 1buq n VAL 110 CO 0.00 0.00 0.00 -0.44 -1.32 0.00 0.00 176.83 175.07 1buq s SER 111 N -5.31 3.14 0.08 4.52 0.01 0.06 -0.84 113.70 115.35 1buq s SER 111 Ca 0.00 -0.94 -0.16 0.00 1.31 0.00 0.00 55.95 56.15 1buq s SER 111 Cb 0.00 -0.22 0.03 0.00 0.21 0.00 0.00 66.02 66.04 1buq s SER 111 CO 0.00 0.01 0.39 -0.32 0.41 0.00 0.00 173.24 173.72 1buq s MET 112 N -3.12 0.96 -0.02 12.44 1.75 -0.88 0.13 119.30 130.57 1buq s MET 112 Ca 0.23 -0.54 0.00 0.00 -1.25 0.00 0.00 55.69 54.13 1buq s MET 112 Cb -0.05 0.42 0.02 0.00 2.84 0.00 0.00 34.83 38.06 1buq s MET 112 CO 0.10 -0.35 0.01 0.50 -0.65 0.00 0.00 175.02 174.64 1buq s ARG 113 N -3.05 0.09 -0.14 4.11 6.06 -1.25 -3.52 118.95 121.25 1buq s ARG 113 Ca -0.02 0.11 -0.17 0.00 -2.50 0.00 0.00 55.73 53.15 1buq s ARG 113 Cb 0.00 -0.28 -0.04 0.00 0.06 0.00 0.00 34.95 34.69 1buq s ARG 113 CO -0.07 -0.12 0.43 0.00 -2.50 0.00 0.00 175.30 173.05 1buq s ALA 114 N 0.84 3.51 0.02 6.12 0.00 -1.13 0.23 121.76 131.35 1buq s ALA 114 Ca -0.07 -0.29 0.06 0.00 0.00 0.00 0.00 51.96 51.65 1buq s ALA 114 Cb -0.11 -2.60 -0.02 0.00 0.00 0.00 0.00 23.12 20.39 1buq s ALA 114 CO -0.02 -0.05 -0.17 -1.17 0.00 0.00 0.00 175.76 174.35 1buq s LEU 115 N 0.74 2.12 0.00 0.00 0.20 0.21 -4.57 118.68 117.37 1buq s LEU 115 Ca 0.23 -0.42 0.00 0.00 0.69 0.00 0.00 54.13 54.63 1buq s LEU 115 Cb -0.15 -0.82 0.00 0.00 -0.43 0.00 0.00 46.19 44.79 1buq s LEU 115 CO 0.09 0.14 0.00 2.22 -0.29 0.00 0.00 176.35 178.50 1buq n PHE 116 N 2.17 0.00 0.00 5.38 -1.74 -1.26 0.40 117.46 122.41 1buq n PHE 116 Ca -0.16 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.73 1buq n PHE 116 Cb 0.54 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.54 1buq n PHE 116 CO 0.00 0.00 0.00 0.41 -0.56 0.00 0.00 176.76 176.61 1buq n GLY 117 N 0.00 2.10 0.47 4.97 0.00 -1.26 -4.91 105.19 106.56 1buq n GLY 117 Ca 0.00 -0.83 0.24 0.00 0.00 0.00 0.00 46.02 45.43 1buq n GLY 117 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1buq h GLU 118 N 0.00 0.00 -0.15 1.61 4.81 -2.02 1.68 114.58 120.51 1buq h GLU 118 Ca 0.00 0.00 -0.15 0.00 -0.13 0.00 0.00 59.36 59.08 1buq h GLU 118 Cb 0.00 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.37 1buq h GLU 118 CO 0.00 0.00 -0.56 -0.22 -0.73 0.00 0.00 179.01 177.50 1buq h LYS 119 N 0.00 0.45 -0.06 1.92 3.64 -1.99 -2.81 116.57 117.71 1buq h LYS 119 Ca 0.36 -0.29 0.00 0.00 -1.27 0.00 0.00 60.65 59.45 1buq h LYS 119 Cb 2.28 0.04 0.00 0.00 -0.41 0.00 0.00 32.23 34.14 1buq h LYS 119 CO -0.00 0.89 0.00 0.09 -2.27 0.00 0.00 179.45 178.16 1buq n ASN 120 N -3.94 1.50 -2.26 4.20 5.03 0.57 -4.88 115.26 115.49 1buq n ASN 120 Ca -0.03 -1.55 -0.02 0.00 0.87 0.00 0.00 54.58 53.84 1buq n ASN 120 Cb 0.60 -0.03 0.01 0.00 -1.02 0.00 0.00 39.78 39.34 1buq n ASN 120 CO 0.00 0.00 0.00 -0.38 -1.83 0.00 0.00 177.26 175.05 1buq n ILE 121 N 0.18 0.00 -3.72 2.41 2.08 -0.90 0.22 119.36 119.64 1buq n ILE 121 Ca 0.18 -0.16 -0.14 0.00 0.56 0.00 0.00 62.75 63.20 1buq n ILE 121 Cb 0.34 -1.38 -0.09 0.00 -0.75 0.00 0.00 39.64 37.76 1buq n ILE 121 CO 0.00 0.00 0.00 -2.28 0.56 0.00 0.00 176.55 174.83 1buq s HIS 122 N -0.20 -0.41 -0.25 1.39 2.46 -0.28 -4.57 115.29 113.42 1buq s HIS 122 Ca 0.07 0.93 -0.05 0.00 0.47 0.00 0.00 55.06 56.48 1buq s HIS 122 Cb -0.00 0.16 0.13 0.00 -0.13 0.00 0.00 32.58 32.74 1buq s HIS 122 CO 0.05 -0.30 0.49 0.00 -2.47 0.00 0.00 174.74 172.51 1buq s ALA 123 N -0.27 -1.56 0.00 1.58 0.00 -1.26 -3.86 121.76 116.39 1buq s ALA 123 Ca -0.04 1.57 0.00 0.00 0.00 0.00 0.00 51.96 53.49 1buq s ALA 123 Cb -0.03 -1.70 0.00 0.00 0.00 0.00 0.00 23.12 21.38 1buq s ALA 123 CO 0.02 -1.06 0.00 0.41 0.00 0.00 0.00 175.76 175.13 1buq n GLY 124 N 5.40 -0.62 0.64 0.00 0.00 -1.25 -5.07 105.19 104.29 1buq n GLY 124 Ca -0.06 0.18 0.08 0.00 0.00 0.00 0.00 46.02 46.22 1buq n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32