#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1buq s ASN 2 N 0.00 -0.69 -0.47 3.17 -0.87 -1.26 -5.07 114.94 109.75 1buq s ASN 2 Ca 0.00 0.48 -0.22 0.00 -1.57 0.00 0.00 52.86 51.55 1buq s ASN 2 Cb 0.00 1.69 0.03 0.00 -0.02 0.00 0.00 41.25 42.96 1buq s ASN 2 CO 0.00 -0.29 0.74 0.28 -2.57 0.00 0.00 177.10 175.26 1buq s THR 3 N 2.72 4.70 -0.99 1.60 -1.32 -1.26 -4.88 115.64 116.21 1buq s THR 3 Ca 0.16 0.14 0.18 0.00 -1.21 0.00 0.00 61.69 60.96 1buq s THR 3 Cb -0.14 -4.32 0.15 0.00 -1.51 0.00 0.00 72.50 66.68 1buq s THR 3 CO -0.20 -0.77 1.57 -0.81 -2.21 0.00 0.00 174.62 172.20 1buq n PRO 4 N 6.61 0.00 0.02 7.08 -0.04 -1.26 -3.48 135.00 143.94 1buq n PRO 4 Ca -0.01 0.20 -0.10 0.00 -0.04 0.00 0.00 63.50 63.55 1buq n PRO 4 Cb 0.47 -1.51 -0.03 0.00 -0.04 0.00 0.00 33.50 32.39 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 -0.27 0.19 0.54 4.81 -1.92 1.18 114.58 119.11 1buq h GLU 5 Ca 0.00 0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 59.24 1buq h GLU 5 Cb 0.31 0.06 0.00 0.00 0.63 0.00 0.00 28.75 29.75 1buq h GLU 5 CO 0.00 -0.18 -0.09 1.25 -0.73 0.00 0.00 179.01 179.26 1buq h HIS 6 N -0.28 -0.23 0.00 0.92 2.76 -2.00 -1.52 115.15 114.80 1buq h HIS 6 Ca 0.08 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.25 1buq h HIS 6 Cb 0.40 0.08 0.00 0.00 1.55 0.00 0.00 27.41 29.44 1buq h HIS 6 CO -0.29 -0.01 0.00 -1.33 -1.30 0.00 0.00 177.93 175.00 1buq n MET 7 N -5.12 0.01 0.05 5.26 2.81 -1.02 -2.13 117.12 116.98 1buq n MET 7 Ca -0.09 0.35 -0.22 0.00 -1.81 0.00 0.00 57.70 55.93 1buq n MET 7 Cb 0.18 -1.50 -0.15 0.00 -0.71 0.00 0.00 33.22 31.05 1buq n MET 7 CO 0.00 0.00 0.00 1.15 1.51 0.00 0.00 175.97 178.63 1buq h THR 8 N 0.00 0.87 -0.31 2.03 2.02 0.24 -3.36 112.91 114.40 1buq h THR 8 Ca 0.00 -2.49 0.02 0.00 0.77 0.00 0.00 66.41 64.72 1buq h THR 8 Cb 0.13 2.70 -0.03 0.00 -1.74 0.00 0.00 68.15 69.21 1buq h THR 8 CO 0.00 0.86 0.14 0.00 0.37 0.00 0.00 175.52 176.90 1buq h ALA 9 N 0.14 0.37 -0.49 6.16 0.00 -0.85 0.75 119.26 125.34 1buq h ALA 9 Ca -0.36 0.02 0.14 0.00 0.00 0.00 0.00 54.91 54.71 1buq h ALA 9 Cb 2.08 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 19.82 1buq h ALA 9 CO 0.15 -0.24 0.71 0.28 0.00 0.00 0.00 179.25 180.15 1buq h VAL 10 N 0.30 0.17 0.13 0.00 2.07 -1.70 0.34 116.25 117.56 1buq h VAL 10 Ca 0.13 0.00 -0.30 0.00 0.82 0.00 0.00 66.70 67.35 1buq h VAL 10 Cb 0.06 0.40 -0.00 0.00 -1.52 0.00 0.00 31.29 30.23 1buq h VAL 10 CO -0.10 0.00 -1.54 0.58 0.02 0.00 0.00 177.57 176.52 1buq h VAL 11 N 0.00 0.97 0.00 2.57 2.07 -1.03 -2.88 116.25 117.96 1buq h VAL 11 Ca 0.23 -2.42 0.00 0.00 0.82 0.00 0.00 66.70 65.34 1buq h VAL 11 Cb 1.65 2.70 0.00 0.00 -1.52 0.00 0.00 31.29 34.12 1buq h VAL 11 CO -0.00 0.75 0.00 1.67 0.02 0.00 0.00 177.57 180.01 1buq n GLN 12 N -3.81 0.00 -0.32 1.57 7.27 0.11 -0.99 117.38 121.21 1buq n GLN 12 Ca -0.26 0.29 0.17 0.00 0.07 0.00 0.00 57.00 57.27 1buq n GLN 12 Cb 0.95 -1.26 0.34 0.00 2.41 0.00 0.00 30.24 32.68 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 0.10 -0.45 3.69 3.08 -1.51 1.70 114.38 120.98 1buq h ARG 13 Ca 0.00 -0.01 0.09 0.00 0.07 0.00 0.00 59.98 60.13 1buq h ARG 13 Cb 0.00 -0.02 -0.08 0.00 0.08 0.00 0.00 29.97 29.94 1buq h ARG 13 CO 0.00 0.07 -0.08 -0.92 -1.07 0.00 0.00 179.97 177.97 1buq h TYR 14 N 0.10 -0.17 0.21 3.04 5.03 -1.34 0.14 116.97 123.97 1buq h TYR 14 Ca 0.62 0.04 -0.30 0.00 2.58 0.00 0.00 58.73 61.66 1buq h TYR 14 Cb 1.34 0.15 0.03 0.00 1.55 0.00 0.00 36.73 39.79 1buq h TYR 14 CO -0.31 -0.17 -1.38 0.28 -1.32 0.00 0.00 178.16 175.27 1buq h VAL 15 N 0.03 1.25 -1.06 1.81 2.07 0.25 -2.85 116.25 117.76 1buq h VAL 15 Ca 0.22 -2.60 0.28 0.00 0.82 0.00 0.00 66.70 65.42 1buq h VAL 15 Cb 0.34 3.00 -0.10 0.00 -1.52 0.00 0.00 31.29 33.01 1buq h VAL 15 CO -0.44 0.79 0.67 0.00 0.02 0.00 0.00 177.57 178.61 1buq h ALA 16 N 0.11 2.19 -0.03 1.67 0.00 0.25 2.29 119.26 125.74 1buq h ALA 16 Ca -0.25 0.08 -0.16 0.00 0.00 0.00 0.00 54.91 54.57 1buq h ALA 16 Cb 2.01 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 19.83 1buq h ALA 16 CO 0.21 -0.63 -0.72 0.00 0.00 0.00 0.00 179.25 178.11 1buq h ALA 17 N 1.64 0.74 0.49 0.00 0.00 -0.75 -2.39 119.26 118.98 1buq h ALA 17 Ca 0.62 -0.63 -0.02 0.00 0.00 0.00 0.00 54.91 54.88 1buq h ALA 17 Cb 1.55 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 19.26 1buq h ALA 17 CO -0.34 0.83 -0.23 -0.07 0.00 0.00 0.00 179.25 179.43 1buq h LEU 18 N 0.11 -0.56 -0.89 0.00 3.38 0.37 1.66 115.31 119.38 1buq h LEU 18 Ca -0.02 -0.07 0.20 0.00 0.09 0.00 0.00 57.88 58.08 1buq h LEU 18 Cb 1.27 0.14 -0.12 0.00 0.09 0.00 0.00 40.66 42.05 1buq h LEU 18 CO 0.11 -0.22 0.42 -1.13 0.09 0.00 0.00 178.44 177.71 1buq h ASN 19 N -0.93 0.40 0.36 -0.43 -0.00 0.25 0.74 115.58 115.97 1buq h ASN 19 Ca -0.07 0.14 0.00 0.00 -0.00 0.00 0.00 56.30 56.37 1buq h ASN 19 Cb 0.60 0.10 0.00 0.00 -0.00 0.00 0.00 38.32 39.01 1buq h ASN 19 CO 0.11 0.06 -0.31 0.00 -0.00 0.00 0.00 177.43 177.29 1buq n ALA 20 N -2.47 3.17 -1.64 1.57 0.00 -0.90 -4.83 120.51 115.40 1buq n ALA 20 Ca 0.21 -0.36 -0.18 0.00 0.00 0.00 0.00 53.44 53.11 1buq n ALA 20 Cb 0.61 -1.16 -0.07 0.00 0.00 0.00 0.00 19.45 18.83 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 1.39 1.51 2.80 0.00 0.00 0.53 -4.88 105.19 106.55 1buq n GLY 21 Ca 0.10 -0.13 -0.42 0.00 0.00 0.00 0.00 46.02 45.57 1buq n GLY 21 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1buq n ASP 22 N -1.05 5.52 -0.37 1.61 5.68 0.91 -4.76 116.55 124.09 1buq n ASP 22 Ca -0.19 -3.11 0.29 0.00 -0.50 0.00 0.00 54.79 51.28 1buq n ASP 22 Cb 0.61 -1.46 0.58 0.00 -1.14 0.00 0.00 41.12 39.71 1buq n ASP 22 CO 0.00 0.00 0.00 0.25 -1.33 0.00 0.00 177.20 176.12 1buq h LEU 23 N 7.55 0.33 -1.52 -2.12 5.85 -1.90 0.43 115.31 123.93 1buq h LEU 23 Ca 0.44 0.09 0.46 0.00 0.84 0.00 0.00 57.88 59.71 1buq h LEU 23 Cb 0.58 0.05 -0.12 0.00 0.37 0.00 0.00 40.66 41.54 1buq h LEU 23 CO 1.61 -0.01 0.94 -2.24 -0.34 0.00 0.00 178.44 178.41 1buq h ASP 24 N 0.25 0.19 0.56 1.25 2.03 -1.96 2.16 116.42 120.90 1buq h ASP 24 Ca 0.67 0.11 -0.28 0.00 -0.73 0.00 0.00 57.03 56.80 1buq h ASP 24 Cb 1.96 0.10 -0.03 0.00 -0.83 0.00 0.00 39.33 40.53 1buq h ASP 24 CO -0.31 -0.15 -1.53 1.23 -1.03 0.00 0.00 179.24 177.45 1buq h GLY 25 N 0.06 0.10 0.88 7.15 0.00 -0.53 -2.93 103.07 107.80 1buq h GLY 25 Ca 0.83 -0.25 -0.03 0.00 0.00 0.00 0.00 47.33 47.89 1buq h GLY 25 CO -0.34 0.22 -0.28 -2.22 0.00 0.00 0.00 176.54 173.91 1buq h ILE 26 N 0.02 0.37 -0.61 2.60 2.04 0.34 0.39 117.51 122.66 1buq h ILE 26 Ca -0.23 -0.19 0.08 0.00 1.00 0.00 0.00 64.86 65.53 1buq h ILE 26 Cb 1.96 0.44 -0.04 0.00 -0.74 0.00 0.00 36.82 38.45 1buq h ILE 26 CO 0.11 0.03 0.41 0.58 0.00 0.00 0.00 178.15 179.28 1buq h VAL 27 N -0.92 0.94 0.51 1.67 2.07 -0.48 0.63 116.25 120.67 1buq h VAL 27 Ca -0.08 -0.17 -0.03 0.00 0.82 0.00 0.00 66.70 67.24 1buq h VAL 27 Cb 0.65 0.40 0.01 0.00 -1.52 0.00 0.00 31.29 30.82 1buq h VAL 27 CO 0.13 0.09 -0.25 0.00 0.02 0.00 0.00 177.57 177.57 1buq h ALA 28 N 1.68 -0.69 0.00 1.67 0.00 -1.18 -1.71 119.26 119.03 1buq h ALA 28 Ca 0.28 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 1buq h ALA 28 Cb 0.44 0.27 -0.00 0.00 0.00 0.00 0.00 17.79 18.50 1buq h ALA 28 CO -0.08 -0.83 -0.03 1.25 0.00 0.00 0.00 179.25 179.56 1buq h LEU 29 N -0.81 0.00 -9.66 0.00 5.85 0.93 -3.41 115.31 108.21 1buq h LEU 29 Ca -0.07 0.00 -0.56 0.00 0.84 0.00 0.00 57.88 58.09 1buq h LEU 29 Cb 0.58 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 41.57 1buq h LEU 29 CO 0.12 0.03 0.03 -0.36 -0.34 0.00 0.00 178.44 177.92 1buq s PHE 30 N -4.15 3.80 0.77 1.25 0.40 0.21 -2.81 117.98 117.45 1buq s PHE 30 Ca -0.03 1.36 -0.10 0.00 -0.60 0.00 0.00 56.93 57.56 1buq s PHE 30 Cb 0.13 -2.61 0.15 0.00 0.51 0.00 0.00 43.02 41.20 1buq s PHE 30 CO 0.50 0.51 0.35 0.00 0.70 0.00 0.00 175.22 177.27 1buq n ALA 31 N 1.95 -2.12 0.22 5.36 0.00 -1.15 -4.80 120.51 119.97 1buq n ALA 31 Ca -0.08 -0.62 0.09 0.00 0.00 0.00 0.00 53.44 52.84 1buq n ALA 31 Cb 0.50 -0.06 0.45 0.00 0.00 0.00 0.00 19.45 20.35 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 -2.55 0.00 -0.66 0.00 3.32 -1.89 -3.34 116.42 111.30 1buq h ASP 32 Ca -0.16 0.00 -0.31 0.00 0.02 0.00 0.00 57.03 56.58 1buq h ASP 32 Cb 0.53 0.00 -0.27 0.00 0.22 0.00 0.00 39.33 39.81 1buq h ASP 32 CO 0.09 0.25 -0.78 -0.90 -1.72 0.00 0.00 179.24 176.18 1buq n ASP 33 N -3.43 -0.44 -4.75 6.45 5.75 -1.26 0.01 116.55 118.87 1buq n ASP 33 Ca -0.00 -2.86 -0.35 0.00 -0.01 0.00 0.00 54.79 51.57 1buq n ASP 33 Cb 0.43 0.40 0.05 0.00 -1.03 0.00 0.00 41.12 40.97 1buq n ASP 33 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1buq s ALA 34 N -1.30 2.44 0.12 2.12 0.00 -1.25 -3.24 121.76 120.65 1buq s ALA 34 Ca 0.27 0.88 -0.11 0.00 0.00 0.00 0.00 51.96 53.00 1buq s ALA 34 Cb 0.39 -3.42 -0.06 0.00 0.00 0.00 0.00 23.12 20.02 1buq s ALA 34 CO -0.04 -1.32 0.45 0.95 0.00 0.00 0.00 175.76 175.81 1buq s THR 35 N -1.83 5.02 -0.10 0.00 -4.23 0.20 -3.32 115.64 111.39 1buq s THR 35 Ca 0.74 0.52 -0.03 0.00 -1.18 0.00 0.00 61.69 61.75 1buq s THR 35 Cb -0.28 -3.66 0.04 0.00 1.34 0.00 0.00 72.50 69.94 1buq s THR 35 CO 0.37 0.22 0.05 -0.69 -0.54 0.00 0.00 174.62 174.02 1buq s VAL 36 N -1.48 0.12 -0.43 2.29 1.01 -1.26 -0.09 120.40 120.56 1buq s VAL 36 Ca 0.36 0.09 -0.22 0.00 0.00 0.00 0.00 61.98 62.21 1buq s VAL 36 Cb -0.14 -0.47 0.02 0.00 0.00 0.00 0.00 36.38 35.80 1buq s VAL 36 CO 0.19 0.06 0.74 -1.61 0.00 0.00 0.00 175.10 174.48 1buq s GLU 37 N 2.07 3.44 -0.29 2.72 0.41 -0.03 -2.88 118.70 124.13 1buq s GLU 37 Ca 0.04 -0.10 -0.27 0.00 -0.41 0.00 0.00 54.97 54.23 1buq s GLU 37 Cb -0.14 -3.92 0.19 0.00 -1.78 0.00 0.00 34.13 28.49 1buq s GLU 37 CO -0.06 -1.03 1.42 0.34 -0.49 0.00 0.00 175.26 175.44 1buq s ASP 38 N 2.05 -0.04 0.83 -0.19 -1.08 -1.26 -2.90 116.67 114.07 1buq s ASP 38 Ca 0.28 0.07 0.00 0.00 -0.52 0.00 0.00 52.55 52.38 1buq s ASP 38 Cb -0.13 0.06 0.00 0.00 -1.46 0.00 0.00 42.92 41.40 1buq s ASP 38 CO 0.21 -0.02 0.00 -0.81 0.52 0.00 0.00 175.17 175.06 1buq n PRO 39 N 1.15 -0.31 -1.05 4.34 -0.04 -1.26 -4.45 135.00 133.38 1buq n PRO 39 Ca -0.06 0.00 -0.15 0.00 -0.04 0.00 0.00 63.50 63.25 1buq n PRO 39 Cb 0.58 0.00 -0.15 0.00 -0.04 0.00 0.00 33.50 33.88 1buq n PRO 39 CO 0.00 0.00 0.00 1.33 -0.04 0.00 0.00 175.50 176.79 1buq n VAL 40 N -1.95 3.12 0.00 0.52 0.24 -1.26 -3.30 118.33 115.70 1buq n VAL 40 Ca 0.00 -1.66 0.00 0.00 -2.04 0.00 0.00 64.34 60.64 1buq n VAL 40 Cb 0.00 -2.03 0.00 0.00 -1.47 0.00 0.00 33.84 30.34 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 2.50 0.00 0.00 7.63 0.00 -1.26 -5.09 105.19 108.98 1buq n GLY 41 Ca 0.46 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.48 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 0.65 -4.19 1.61 2.88 -1.21 -5.15 113.62 108.22 1buq n SER 42 Ca 0.00 0.00 -0.26 0.00 -1.33 0.00 0.00 58.87 57.28 1buq n SER 42 Cb 0.00 0.00 -0.15 0.00 -0.75 0.00 0.00 64.21 63.31 1buq n SER 42 CO 0.00 0.00 0.00 -1.61 -1.23 0.00 0.00 175.04 172.20 1buq s GLU 43 N 2.58 1.52 0.85 -1.46 2.02 -1.26 -4.86 118.70 118.09 1buq s GLU 43 Ca 0.00 -0.69 -0.14 0.00 0.02 0.00 0.00 54.97 54.16 1buq s GLU 43 Cb 0.00 -1.48 0.22 0.00 0.10 0.00 0.00 34.13 32.97 1buq s GLU 43 CO 0.00 0.40 0.58 -0.35 0.02 0.00 0.00 175.26 175.91 1buq n PRO 44 N 2.58 -3.25 -3.35 0.39 -0.04 -1.25 -4.61 135.00 125.46 1buq n PRO 44 Ca -0.15 -0.96 -0.10 0.00 -0.04 0.00 0.00 63.50 62.26 1buq n PRO 44 Cb 0.53 -1.10 -0.08 0.00 -0.04 0.00 0.00 33.50 32.81 1buq n PRO 44 CO 0.00 0.00 0.00 0.50 -0.04 0.00 0.00 175.50 175.96 1buq s ARG 45 N -4.36 0.35 0.29 0.54 6.06 -1.14 -4.94 118.95 115.75 1buq s ARG 45 Ca 0.42 0.43 -0.10 0.00 -2.50 0.00 0.00 55.73 53.98 1buq s ARG 45 Cb -0.06 -0.51 -0.07 0.00 0.06 0.00 0.00 34.95 34.37 1buq s ARG 45 CO 0.34 -0.72 0.63 -1.54 -2.50 0.00 0.00 175.30 171.51 1buq s SER 46 N 2.52 6.60 0.00 -2.12 1.04 -1.26 -3.24 113.70 117.25 1buq s SER 46 Ca 0.12 1.00 0.00 0.00 0.48 0.00 0.00 55.95 57.54 1buq s SER 46 Cb -0.15 -2.26 0.00 0.00 0.10 0.00 0.00 66.02 63.71 1buq s SER 46 CO -0.18 -0.19 0.00 0.61 0.98 0.00 0.00 173.24 174.46 1buq n GLY 47 N -0.56 2.78 0.09 7.32 0.00 -1.20 -4.34 105.19 109.28 1buq n GLY 47 Ca 0.01 -1.90 -0.13 0.00 0.00 0.00 0.00 46.02 44.00 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 1.11 -0.87 2.61 2.02 -0.71 0.36 112.91 117.42 1buq h THR 48 Ca 0.00 -0.76 0.04 0.00 0.77 0.00 0.00 66.41 66.46 1buq h THR 48 Cb 0.00 1.59 -0.05 0.00 -1.74 0.00 0.00 68.15 67.95 1buq h THR 48 CO 0.00 0.19 0.56 0.00 0.37 0.00 0.00 175.52 176.64 1buq h ALA 49 N 0.39 1.16 0.49 6.16 0.00 -1.89 0.62 119.26 126.19 1buq h ALA 49 Ca -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.84 1buq h ALA 49 Cb 0.40 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.90 1buq h ALA 49 CO 0.02 0.39 -0.23 0.00 0.00 0.00 0.00 179.25 179.42 1buq h ALA 50 N 1.37 -0.65 -0.41 0.00 0.00 -1.72 1.26 119.26 119.10 1buq h ALA 50 Ca 0.35 -0.19 0.06 0.00 0.00 0.00 0.00 54.91 55.14 1buq h ALA 50 Cb 0.04 0.25 -0.05 0.00 0.00 0.00 0.00 17.79 18.02 1buq h ALA 50 CO -0.13 -0.68 0.09 0.82 0.00 0.00 0.00 179.25 179.34 1buq h ILE 51 N -1.02 0.79 0.44 0.00 2.04 -0.08 0.15 117.51 119.84 1buq h ILE 51 Ca -0.07 -0.07 -0.02 0.00 1.00 0.00 0.00 64.86 65.70 1buq h ILE 51 Cb 0.59 0.56 0.00 0.00 -0.74 0.00 0.00 36.82 37.23 1buq h ILE 51 CO 0.11 0.04 -0.21 -0.09 0.00 0.00 0.00 178.15 178.00 1buq h ARG 52 N 0.22 -0.56 -1.44 2.37 2.43 0.24 0.41 114.38 118.05 1buq h ARG 52 Ca 0.20 0.04 0.42 0.00 -0.81 0.00 0.00 59.98 59.82 1buq h ARG 52 Cb 0.24 0.13 -0.06 0.00 -0.42 0.00 0.00 29.97 29.86 1buq h ARG 52 CO -0.26 -0.28 1.04 1.49 -1.51 0.00 0.00 179.97 180.45 1buq h GLU 53 N -1.04 0.00 0.00 0.20 4.81 0.18 1.89 114.58 120.62 1buq h GLU 53 Ca -0.06 -0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.17 1buq h GLU 53 Cb 0.55 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.93 1buq h GLU 53 CO 0.10 0.00 -0.01 0.35 -0.73 0.00 0.00 179.01 178.72 1buq h PHE 54 N 0.00 0.00 -1.06 0.92 3.04 -0.41 -2.66 116.94 116.77 1buq h PHE 54 Ca 0.68 0.00 0.28 0.00 3.98 0.00 0.00 57.97 62.91 1buq h PHE 54 Cb 2.75 0.00 -0.09 0.00 2.56 0.00 0.00 35.95 41.17 1buq h PHE 54 CO -0.00 0.00 0.68 0.74 -2.02 0.00 0.00 178.31 177.71 1buq h PHE 55 N -0.05 0.62 -0.17 0.41 0.04 0.57 0.30 116.94 118.66 1buq h PHE 55 Ca 0.00 0.02 -0.02 0.00 2.80 0.00 0.00 57.97 60.77 1buq h PHE 55 Cb 0.01 -0.18 -0.01 0.00 2.20 0.00 0.00 35.95 37.97 1buq h PHE 55 CO -0.00 0.04 0.01 0.00 -0.60 0.00 0.00 178.31 177.76 1buq h ALA 56 N 1.61 0.23 -0.88 2.45 0.00 0.28 -0.76 119.26 122.19 1buq h ALA 56 Ca 0.60 -0.19 0.06 0.00 0.00 0.00 0.00 54.91 55.39 1buq h ALA 56 Cb 1.59 -0.06 -0.06 0.00 0.00 0.00 0.00 17.79 19.26 1buq h ALA 56 CO -0.29 -0.08 0.55 -0.97 0.00 0.00 0.00 179.25 178.46 1buq h ASN 57 N 0.06 0.89 0.05 0.00 -0.73 -0.10 0.32 115.58 116.06 1buq h ASN 57 Ca 0.05 0.01 -0.06 0.00 1.87 0.00 0.00 56.30 58.17 1buq h ASN 57 Cb 0.35 -0.18 -0.01 0.00 0.27 0.00 0.00 38.32 38.75 1buq h ASN 57 CO 0.01 0.58 -0.19 -1.28 -0.37 0.00 0.00 177.43 176.17 1buq h SER 58 N 1.03 0.25 0.69 1.15 0.87 -0.89 -1.27 113.55 115.38 1buq h SER 58 Ca 0.38 -0.06 0.00 0.00 -1.23 0.00 0.00 61.79 60.87 1buq h SER 58 Cb 0.13 -0.07 0.00 0.00 -0.44 0.00 0.00 62.40 62.03 1buq h SER 58 CO -0.16 0.46 0.00 0.25 -0.53 0.00 0.00 176.83 176.85 1buq h LEU 59 N 0.24 0.00 -2.44 2.23 5.85 0.58 -2.31 115.31 119.47 1buq h LEU 59 Ca 0.04 0.00 0.02 0.00 0.84 0.00 0.00 57.88 58.78 1buq h LEU 59 Cb 0.48 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.51 1buq h LEU 59 CO 0.03 0.00 0.15 0.07 -0.34 0.00 0.00 178.44 178.35 1buq h LYS 60 N 0.00 0.00 -5.52 1.25 2.10 -0.74 -3.38 116.57 110.28 1buq h LYS 60 Ca 0.00 0.00 -0.61 0.00 -2.00 0.00 0.00 60.65 58.04 1buq h LYS 60 Cb 0.34 0.00 -0.11 0.00 -0.90 0.00 0.00 32.23 31.56 1buq h LYS 60 CO 0.00 0.00 0.17 -1.17 -2.00 0.00 0.00 179.45 176.45 1buq s LEU 61 N -6.73 4.08 -0.50 7.07 0.20 -0.87 -5.00 118.68 116.93 1buq s LEU 61 Ca -0.04 0.66 -0.28 0.00 0.69 0.00 0.00 54.13 55.15 1buq s LEU 61 Cb 0.13 -2.86 0.01 0.00 -0.43 0.00 0.00 46.19 43.04 1buq s LEU 61 CO 0.44 -0.40 1.46 -2.16 -0.29 0.00 0.00 176.35 175.40 1buq s PRO 62 N 2.55 3.36 0.11 0.98 0.04 -1.26 -4.98 135.00 135.79 1buq s PRO 62 Ca 0.26 0.70 -0.00 0.00 0.04 0.00 0.00 61.00 61.99 1buq s PRO 62 Cb -0.15 -4.11 -0.04 0.00 0.04 0.00 0.00 34.50 30.24 1buq s PRO 62 CO 0.09 -1.85 0.01 -0.48 0.04 0.00 0.00 177.00 174.81 1buq s LEU 63 N 6.07 2.11 -0.23 -3.56 2.34 -1.26 -4.12 118.68 120.02 1buq s LEU 63 Ca 0.58 -1.12 -0.13 0.00 0.06 0.00 0.00 54.13 53.52 1buq s LEU 63 Cb -0.13 0.18 -0.04 0.00 -0.56 0.00 0.00 46.19 45.64 1buq s LEU 63 CO 0.28 -0.64 0.28 0.00 -1.06 0.00 0.00 176.35 175.21 1buq s ALA 64 N -3.91 3.58 -0.31 1.48 0.00 0.10 -4.82 121.76 117.88 1buq s ALA 64 Ca 0.18 -0.76 -0.08 0.00 0.00 0.00 0.00 51.96 51.30 1buq s ALA 64 Cb 0.07 -2.51 0.01 0.00 0.00 0.00 0.00 23.12 20.69 1buq s ALA 64 CO -0.02 -0.33 0.11 0.08 0.00 0.00 0.00 175.76 175.60 1buq s VAL 65 N 1.35 4.11 -0.28 0.00 1.01 -1.26 -2.27 120.40 123.07 1buq s VAL 65 Ca 0.13 -0.70 0.01 0.00 0.00 0.00 0.00 61.98 61.42 1buq s VAL 65 Cb -0.14 -3.15 0.15 0.00 0.00 0.00 0.00 36.38 33.23 1buq s VAL 65 CO 0.07 0.03 0.37 -0.70 0.00 0.00 0.00 175.10 174.86 1buq s GLU 66 N 1.52 0.37 1.05 2.72 2.12 -1.24 -4.62 118.70 120.62 1buq s GLU 66 Ca 0.02 0.09 -0.24 0.00 0.36 0.00 0.00 54.97 55.20 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 0.03 -0.98 -0.92 1.28 -0.54 0.00 0.00 175.26 174.13 1buq n LEU 67 N 5.34 -2.73 0.00 2.70 4.32 -1.26 -3.90 117.00 121.47 1buq n LEU 67 Ca -0.01 -0.06 0.00 0.00 -0.02 0.00 0.00 56.01 55.92 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 -0.00 -2.73 -0.16 0.35 -1.22 0.00 0.00 177.39 173.63 1buq n THR 68 N -3.89 0.00 -0.55 -5.08 -2.24 -1.26 -4.83 114.28 96.42 1buq n THR 68 Ca -0.01 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.77 1buq n THR 68 Cb 0.70 -0.22 0.00 0.00 -2.10 0.00 0.00 70.33 68.71 1buq n THR 68 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1buq n GLN 69 N -1.54 3.52 -4.57 -0.78 10.64 -1.26 -5.09 117.38 118.30 1buq n GLN 69 Ca 0.00 0.00 -0.33 0.00 -1.83 0.00 0.00 57.00 54.84 1buq n GLN 69 Cb 0.16 0.00 -0.12 0.00 -0.86 0.00 0.00 30.24 29.42 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 4.41 3.32 0.77 2.61 2.12 -1.26 -5.08 118.70 125.59 1buq s GLU 70 Ca 0.00 -0.57 -0.15 0.00 0.36 0.00 0.00 54.97 54.61 1buq s GLU 70 Cb 0.00 -2.74 0.04 0.00 0.26 0.00 0.00 34.13 31.69 1buq s GLU 70 CO 0.00 0.36 1.06 0.28 -0.54 0.00 0.00 175.26 176.43 1buq n VAL 71 N 3.13 2.38 -5.15 3.70 0.31 -1.26 -4.84 118.33 116.60 1buq n VAL 71 Ca -0.18 -0.29 -0.31 0.00 -0.01 0.00 0.00 64.34 63.55 1buq n VAL 71 Cb 0.53 -1.14 -0.17 0.00 -0.91 0.00 0.00 33.84 32.15 1buq n VAL 71 CO 0.00 0.00 0.00 -0.13 -1.32 0.00 0.00 176.83 175.38 1buq s ARG 72 N -3.73 2.88 -0.18 5.55 3.00 0.38 -4.97 118.95 121.88 1buq s ARG 72 Ca 0.73 -0.83 -0.06 0.00 0.00 0.00 0.00 55.73 55.57 1buq s ARG 72 Cb -0.31 -2.19 0.08 0.00 0.00 0.00 0.00 34.95 32.53 1buq s ARG 72 CO 0.51 0.17 0.37 0.00 0.00 0.00 0.00 175.30 176.35 1buq s ALA 73 N 0.36 -0.97 0.00 2.13 0.00 -1.26 0.21 121.76 122.23 1buq s ALA 73 Ca -0.18 1.33 0.00 0.00 0.00 0.00 0.00 51.96 53.11 1buq s ALA 73 Cb -0.18 -1.22 0.00 0.00 0.00 0.00 0.00 23.12 21.73 1buq s ALA 73 CO 0.08 -0.70 0.00 0.28 0.00 0.00 0.00 175.76 175.42 1buq n VAL 74 N 5.33 0.00 -2.88 0.00 0.31 -1.00 -4.55 118.33 115.55 1buq n VAL 74 Ca -0.08 0.00 -0.36 0.00 -0.01 0.00 0.00 64.34 63.88 1buq n VAL 74 Cb 0.50 0.00 -0.06 0.00 -0.91 0.00 0.00 33.84 33.36 1buq n VAL 74 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1buq s ALA 75 N -2.00 3.26 0.00 3.52 0.00 -1.26 -3.90 121.76 121.37 1buq s ALA 75 Ca 0.00 0.40 0.00 0.00 0.00 0.00 0.00 51.96 52.36 1buq s ALA 75 Cb 0.00 -3.07 0.00 0.00 0.00 0.00 0.00 23.12 20.05 1buq s ALA 75 CO 0.00 0.22 0.00 -1.71 0.00 0.00 0.00 175.76 174.27 1buq n ASN 76 N 0.51 0.00 0.00 0.00 4.05 -1.26 -4.83 115.26 113.73 1buq n ASN 76 Ca 0.01 0.00 0.00 0.00 0.45 0.00 0.00 54.58 55.04 1buq n ASN 76 Cb 0.51 0.00 0.00 0.00 1.23 0.00 0.00 39.78 41.52 1buq n ASN 76 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 177.26 173.59 1buq n GLU 77 N 0.00 0.00 -3.59 1.20 1.02 -1.25 -3.17 120.64 114.85 1buq n GLU 77 Ca 0.00 0.00 -0.06 0.00 -0.02 0.00 0.00 57.16 57.08 1buq n GLU 77 Cb 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 31.44 31.40 1buq n GLU 77 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1buq s ALA 78 N -1.78 -1.87 -0.13 0.62 0.00 0.55 -2.37 121.76 116.79 1buq s ALA 78 Ca 0.00 0.89 -0.11 0.00 0.00 0.00 0.00 51.96 52.73 1buq s ALA 78 Cb 0.00 0.37 0.04 0.00 0.00 0.00 0.00 23.12 23.53 1buq s ALA 78 CO 0.00 -0.79 0.34 0.00 0.00 0.00 0.00 175.76 175.31 1buq s ALA 79 N -2.97 -0.84 0.21 0.00 0.00 0.57 0.20 121.76 118.92 1buq s ALA 79 Ca 0.08 1.00 -0.12 0.00 0.00 0.00 0.00 51.96 52.92 1buq s ALA 79 Cb -0.01 -0.58 -0.00 0.00 0.00 0.00 0.00 23.12 22.53 1buq s ALA 79 CO -0.05 -0.17 0.40 -0.59 0.00 0.00 0.00 175.76 175.35 1buq s PHE 80 N 0.32 0.34 0.00 0.00 -0.71 -0.09 0.14 117.98 117.99 1buq s PHE 80 Ca -0.01 -0.69 0.00 0.00 -1.04 0.00 0.00 56.93 55.19 1buq s PHE 80 Cb -0.03 0.10 0.00 0.00 -1.21 0.00 0.00 43.02 41.88 1buq s PHE 80 CO -0.01 -0.87 0.00 0.00 -1.34 0.00 0.00 175.22 173.00 1buq n ALA 81 N -0.31 0.00 0.00 1.99 0.00 -1.26 0.16 120.51 121.09 1buq n ALA 81 Ca -0.05 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.39 1buq n ALA 81 Cb 0.63 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.08 1buq n ALA 81 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 177.50 179.47 1buq n PHE 82 N 0.00 0.00 -4.67 0.00 1.16 -1.06 -4.61 117.46 108.27 1buq n PHE 82 Ca 0.00 0.00 -0.23 0.00 -1.87 0.00 0.00 57.45 55.35 1buq n PHE 82 Cb 0.00 0.00 -0.15 0.00 -1.61 0.00 0.00 39.48 37.72 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 -2.49 1.25 -0.28 1.97 -4.23 -1.25 -3.23 115.64 107.38 1buq s THR 83 Ca 0.00 -0.76 -0.06 0.00 -1.18 0.00 0.00 61.69 59.69 1buq s THR 83 Cb 0.00 -1.06 0.01 0.00 1.34 0.00 0.00 72.50 72.78 1buq s THR 83 CO 0.00 0.29 0.06 -0.69 -0.54 0.00 0.00 174.62 173.74 1buq s VAL 84 N -0.47 3.87 -0.36 2.29 1.01 0.62 -3.62 120.40 123.74 1buq s VAL 84 Ca 0.06 -0.67 -0.04 0.00 0.00 0.00 0.00 61.98 61.32 1buq s VAL 84 Cb -0.07 -2.97 0.07 0.00 0.00 0.00 0.00 36.38 33.42 1buq s VAL 84 CO -0.00 0.13 0.11 -0.94 0.00 0.00 0.00 175.10 174.40 1buq s SER 85 N 1.49 5.19 0.43 3.32 1.04 -0.96 0.83 113.70 125.04 1buq s SER 85 Ca 0.03 -1.49 0.03 0.00 0.48 0.00 0.00 55.95 55.00 1buq s SER 85 Cb -0.17 -1.82 -0.03 0.00 0.10 0.00 0.00 66.02 64.11 1buq s SER 85 CO 0.02 -0.39 0.07 0.72 0.98 0.00 0.00 173.24 174.63 1buq s PHE 86 N 1.27 1.90 0.33 5.02 -0.12 -0.80 0.02 117.98 125.61 1buq s PHE 86 Ca 0.01 -1.08 0.09 0.00 -0.05 0.00 0.00 56.93 55.90 1buq s PHE 86 Cb -0.21 -1.38 -0.06 0.00 -0.63 0.00 0.00 43.02 40.74 1buq s PHE 86 CO -0.01 -0.02 -0.09 -2.00 -0.05 0.00 0.00 175.22 173.06 1buq s GLU 87 N -3.79 1.75 0.00 1.99 2.12 -1.26 -1.82 118.70 117.70 1buq s GLU 87 Ca 0.21 -1.90 0.00 0.00 0.36 0.00 0.00 54.97 53.64 1buq s GLU 87 Cb 0.04 -1.58 0.00 0.00 0.26 0.00 0.00 34.13 32.84 1buq s GLU 87 CO 0.11 0.12 0.00 1.19 -0.54 0.00 0.00 175.26 176.15 1buq n PHE 88 N -0.74 0.00 0.00 5.30 3.01 -0.75 -4.84 117.46 119.43 1buq n PHE 88 Ca -0.05 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.41 1buq n PHE 88 Cb 0.63 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 40.10 1buq n PHE 88 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1buq n GLN 89 N 0.00 0.20 0.00 -1.08 10.64 -1.26 -4.93 117.38 120.94 1buq n GLN 89 Ca 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 57.00 55.17 1buq n GLN 89 Cb 0.00 -0.56 0.00 0.00 -0.86 0.00 0.00 30.24 28.82 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 1.40 0.00 3.45 2.61 0.00 -1.26 -5.09 105.19 106.30 1buq n GLY 90 Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.74 1buq n GLY 90 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1buq n ARG 91 N -1.55 0.66 -4.12 1.61 1.74 -1.26 -5.14 116.66 108.59 1buq n ARG 91 Ca 0.00 -3.53 -0.27 0.00 -0.77 0.00 0.00 57.85 53.27 1buq n ARG 91 Cb 0.31 1.54 -0.17 0.00 -1.02 0.00 0.00 32.46 33.12 1buq n ARG 91 CO 0.00 0.00 0.00 -1.59 -1.52 0.00 0.00 177.63 174.52 1buq s LYS 92 N -3.65 1.84 0.53 5.56 0.00 -1.26 -1.81 119.74 120.94 1buq s LYS 92 Ca 0.13 -0.40 0.05 0.00 0.00 0.00 0.00 55.97 55.75 1buq s LYS 92 Cb 0.01 -1.72 0.04 0.00 0.00 0.00 0.00 37.83 36.16 1buq s LYS 92 CO 0.09 -0.18 0.73 0.99 0.00 0.00 0.00 175.35 176.98 1buq s THR 93 N 1.38 2.65 0.25 3.79 2.01 -0.75 -3.49 115.64 121.47 1buq s THR 93 Ca 0.00 -0.83 -0.08 0.00 0.31 0.00 0.00 61.69 61.09 1buq s THR 93 Cb -0.13 -2.82 -0.01 0.00 0.01 0.00 0.00 72.50 69.54 1buq s THR 93 CO -0.06 0.00 0.38 0.54 -0.69 0.00 0.00 174.62 174.79 1buq s VAL 94 N -2.64 0.00 0.06 3.82 0.11 -1.26 -1.90 120.40 118.59 1buq s VAL 94 Ca 0.58 -1.60 -0.11 0.00 -2.93 0.00 0.00 61.98 57.92 1buq s VAL 94 Cb -0.09 -2.34 0.01 0.00 -1.53 0.00 0.00 36.38 32.43 1buq s VAL 94 CO 0.37 0.00 0.24 -0.69 -3.33 0.00 0.00 175.10 171.69 1buq s VAL 95 N -3.95 0.11 -0.47 2.04 1.01 0.24 -1.44 120.40 117.95 1buq s VAL 95 Ca 0.28 -0.90 0.06 0.00 0.00 0.00 0.00 61.98 61.42 1buq s VAL 95 Cb 0.02 -1.07 0.21 0.00 0.00 0.00 0.00 36.38 35.54 1buq s VAL 95 CO 0.11 -0.49 0.47 0.00 0.00 0.00 0.00 175.10 175.19 1buq n ALA 96 N 0.36 2.91 -2.03 5.51 0.00 0.20 -0.28 120.51 127.19 1buq n ALA 96 Ca -0.17 -3.58 -0.20 0.00 0.00 0.00 0.00 53.44 49.49 1buq n ALA 96 Cb 0.60 -0.82 0.07 0.00 0.00 0.00 0.00 19.45 19.30 1buq n ALA 96 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 1buq s PRO 97 N -0.87 2.15 0.04 0.00 0.04 -1.20 -4.66 135.00 130.51 1buq s PRO 97 Ca 0.34 -1.53 0.01 0.00 0.04 0.00 0.00 61.00 59.85 1buq s PRO 97 Cb 0.09 -2.58 -0.03 0.00 0.04 0.00 0.00 34.50 32.03 1buq s PRO 97 CO -0.14 -1.00 -0.05 0.42 0.04 0.00 0.00 177.00 176.26 1buq s ILE 98 N -2.78 0.36 0.31 0.56 1.09 -1.26 -2.58 121.20 116.90 1buq s ILE 98 Ca 0.63 -1.17 0.08 0.00 -1.10 0.00 0.00 60.65 59.10 1buq s ILE 98 Cb -0.06 -0.66 -0.06 0.00 -1.06 0.00 0.00 42.46 40.62 1buq s ILE 98 CO 0.40 -0.54 -0.09 -0.62 -0.10 0.00 0.00 174.94 174.00 1buq s ASP 99 N -1.80 3.25 0.44 3.58 -1.08 0.43 -1.90 116.67 119.59 1buq s ASP 99 Ca -0.09 -1.18 0.07 0.00 -0.52 0.00 0.00 52.55 50.83 1buq s ASP 99 Cb -0.07 -0.26 -0.03 0.00 -1.46 0.00 0.00 42.92 41.11 1buq s ASP 99 CO -0.02 -0.25 0.25 -1.00 0.52 0.00 0.00 175.17 174.67 1buq s HIS 100 N -2.80 2.39 -0.09 -5.34 3.76 0.15 -0.91 115.29 112.46 1buq s HIS 100 Ca 0.31 -0.64 -0.09 0.00 -0.15 0.00 0.00 55.06 54.48 1buq s HIS 100 Cb 0.03 -1.97 0.02 0.00 1.11 0.00 0.00 32.58 31.77 1buq s HIS 100 CO 0.14 0.00 0.26 -0.06 -0.85 0.00 0.00 174.74 174.23 1buq s PHE 101 N -2.63 -0.27 -0.21 1.40 0.08 0.53 -3.68 117.98 113.21 1buq s PHE 101 Ca 0.39 0.65 -0.01 0.00 0.12 0.00 0.00 56.93 58.08 1buq s PHE 101 Cb 0.01 0.09 0.06 0.00 -0.57 0.00 0.00 43.02 42.61 1buq s PHE 101 CO 0.22 -0.16 -0.01 0.50 -0.10 0.00 0.00 175.22 175.68 1buq s ARG 102 N 0.01 1.13 0.73 0.44 3.52 0.72 0.21 118.95 125.71 1buq s ARG 102 Ca -0.01 -0.67 -0.03 0.00 -0.13 0.00 0.00 55.73 54.88 1buq s ARG 102 Cb -0.02 -2.31 0.12 0.00 -1.56 0.00 0.00 34.95 31.18 1buq s ARG 102 CO 0.01 -0.61 1.02 -0.06 -0.81 0.00 0.00 175.30 174.85 1buq s PHE 103 N 1.64 1.86 -0.07 5.12 0.08 -1.19 -1.28 117.98 124.14 1buq s PHE 103 Ca -0.03 -0.09 0.02 0.00 0.12 0.00 0.00 56.93 56.95 1buq s PHE 103 Cb -0.18 -3.14 -0.06 0.00 -0.57 0.00 0.00 43.02 39.07 1buq s PHE 103 CO -0.07 -1.72 -0.04 0.27 -0.10 0.00 0.00 175.22 173.56 1buq n ASN 104 N -2.92 3.44 0.00 1.36 6.94 -1.26 -4.73 115.26 118.09 1buq n ASN 104 Ca 0.14 -0.03 0.00 0.00 -0.02 0.00 0.00 54.58 54.67 1buq n ASN 104 Cb 0.60 0.16 0.00 0.00 -2.36 0.00 0.00 39.78 38.18 1buq n ASN 104 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1buq n GLY 105 N 2.95 0.01 0.00 4.83 0.00 -1.26 -5.03 105.19 106.69 1buq n GLY 105 Ca -0.12 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 45.89 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 0.00 0.00 0.00 4.61 0.00 -1.26 -5.06 120.51 118.80 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 -0.12 0.00 0.00 0.00 -1.26 -5.16 105.19 98.65 1buq n GLY 107 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.01 1buq n GLY 107 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1buq n LYS 108 N -1.64 0.00 -2.89 1.61 0.00 -1.26 -5.11 118.16 108.86 1buq n LYS 108 Ca 0.00 0.00 -0.22 0.00 -0.00 0.00 0.00 58.31 58.09 1buq n LYS 108 Cb 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 35.03 35.05 1buq n LYS 108 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1buq s VAL 109 N -2.91 3.48 0.14 0.58 1.01 -1.12 -4.18 120.40 117.40 1buq s VAL 109 Ca 0.00 -0.62 0.00 0.00 0.00 0.00 0.00 61.98 61.36 1buq s VAL 109 Cb 0.00 -3.28 0.00 0.00 0.00 0.00 0.00 36.38 33.10 1buq s VAL 109 CO 0.00 -0.19 0.00 0.52 0.00 0.00 0.00 175.10 175.43 1buq n VAL 110 N -2.13 0.34 -4.46 2.92 0.31 -0.40 -2.91 118.33 111.99 1buq n VAL 110 Ca 0.04 0.11 -0.22 0.00 -0.01 0.00 0.00 64.34 64.26 1buq n VAL 110 Cb 0.58 -0.77 -0.10 0.00 -0.91 0.00 0.00 33.84 32.64 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 -5.08 2.44 -0.06 4.52 0.01 -0.94 0.60 113.70 115.20 1buq s SER 111 Ca 0.00 -1.42 -0.17 0.00 1.31 0.00 0.00 55.95 55.67 1buq s SER 111 Cb 0.00 -0.00 0.03 0.00 0.21 0.00 0.00 66.02 66.26 1buq s SER 111 CO 0.00 -0.65 0.40 -0.32 0.41 0.00 0.00 173.24 173.08 1buq s MET 112 N -3.87 0.69 0.29 12.44 1.75 0.87 -0.20 119.30 131.27 1buq s MET 112 Ca 0.35 0.07 0.10 0.00 -1.25 0.00 0.00 55.69 54.96 1buq s MET 112 Cb 0.08 0.31 -0.06 0.00 2.84 0.00 0.00 34.83 38.01 1buq s MET 112 CO 0.15 -0.18 -0.14 0.50 -0.65 0.00 0.00 175.02 174.70 1buq s ARG 113 N -0.93 1.67 -0.12 4.11 3.52 -1.24 -0.85 118.95 125.12 1buq s ARG 113 Ca -0.10 -1.81 -0.01 0.00 -0.13 0.00 0.00 55.73 53.68 1buq s ARG 113 Cb -0.04 -1.61 -0.02 0.00 -1.56 0.00 0.00 34.95 31.72 1buq s ARG 113 CO 0.04 0.22 -0.08 0.00 -0.81 0.00 0.00 175.30 174.68 1buq s ALA 114 N -2.65 2.88 0.00 6.12 0.00 -1.14 0.33 121.76 127.30 1buq s ALA 114 Ca 0.30 -0.87 0.00 0.00 0.00 0.00 0.00 51.96 51.39 1buq s ALA 114 Cb -0.01 -1.34 0.00 0.00 0.00 0.00 0.00 23.12 21.77 1buq s ALA 114 CO 0.14 0.35 0.00 -0.11 0.00 0.00 0.00 175.76 176.14 1buq n LEU 115 N 3.07 0.00 0.00 0.00 7.94 -0.80 -4.88 117.00 122.33 1buq n LEU 115 Ca -0.18 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.72 1buq n LEU 115 Cb 0.53 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.48 1buq n LEU 115 CO 0.30 0.00 0.00 2.22 -1.11 0.00 0.00 177.39 178.80 1buq n PHE 116 N 0.00 -0.16 0.00 1.96 -1.74 -1.26 -4.65 117.46 111.61 1buq n PHE 116 Ca 0.00 0.00 0.00 0.00 -0.56 0.00 0.00 57.45 56.89 1buq n PHE 116 Cb 0.00 0.00 0.00 0.00 1.52 0.00 0.00 39.48 41.00 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 -0.83 0.03 4.97 0.00 -1.26 -4.95 105.19 103.15 1buq n GLY 117 Ca 0.00 -0.24 0.15 0.00 0.00 0.00 0.00 46.02 45.93 1buq n GLY 117 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1buq n GLU 118 N 0.00 0.84 -0.01 1.61 2.13 -1.26 -3.04 120.64 120.91 1buq n GLU 118 Ca 0.00 -0.05 -0.03 0.00 0.66 0.00 0.00 57.16 57.74 1buq n GLU 118 Cb 0.00 -1.50 -0.12 0.00 0.27 0.00 0.00 31.44 30.09 1buq n GLU 118 CO 0.00 0.00 0.00 1.17 -0.41 0.00 0.00 177.13 177.89 1buq n LYS 119 N -1.03 0.64 -0.34 5.31 4.81 -1.26 -3.87 118.16 122.41 1buq n LYS 119 Ca 0.20 0.15 0.03 0.00 -0.87 0.00 0.00 58.31 57.83 1buq n LYS 119 Cb 0.17 -1.72 0.17 0.00 0.02 0.00 0.00 35.03 33.67 1buq n LYS 119 CO 0.00 0.00 0.00 0.09 1.17 0.00 0.00 177.40 178.66 1buq n ASN 120 N -2.83 2.74 -3.17 3.14 5.03 -1.17 -4.87 115.26 114.13 1buq n ASN 120 Ca -0.15 -2.31 -0.12 0.00 0.87 0.00 0.00 54.58 52.87 1buq n ASN 120 Cb 0.92 -0.50 0.07 0.00 -1.02 0.00 0.00 39.78 39.25 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 0.31 0.00 -4.02 2.41 2.08 -1.25 0.60 119.36 119.49 1buq n ILE 121 Ca 0.12 -0.71 -0.11 0.00 0.56 0.00 0.00 62.75 62.61 1buq n ILE 121 Cb 0.57 -1.26 -0.04 0.00 -0.75 0.00 0.00 39.64 38.15 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 -1.57 0.60 -0.25 1.39 2.46 -0.52 -4.55 115.29 112.85 1buq s HIS 122 Ca 0.33 -0.94 -0.03 0.00 0.47 0.00 0.00 55.06 54.89 1buq s HIS 122 Cb -0.02 0.13 0.14 0.00 -0.13 0.00 0.00 32.58 32.70 1buq s HIS 122 CO 0.22 -1.08 0.41 0.00 -2.47 0.00 0.00 174.74 171.81 1buq s ALA 123 N -3.55 -1.23 -0.35 1.58 0.00 -1.26 -4.32 121.76 112.63 1buq s ALA 123 Ca 0.25 1.04 -0.27 0.00 0.00 0.00 0.00 51.96 52.98 1buq s ALA 123 Cb -0.01 -1.72 0.02 0.00 0.00 0.00 0.00 23.12 21.41 1buq s ALA 123 CO 0.13 -1.25 0.99 0.20 0.00 0.00 0.00 175.76 175.83 1buq s GLY 124 N 2.59 1.55 0.00 0.00 0.00 -1.23 -4.92 107.32 105.31 1buq s GLY 124 Ca 0.13 -0.29 0.25 0.00 0.00 0.00 0.00 44.72 44.80 1buq s GLY 124 CO -0.16 2.12 1.33 0.00 0.00 0.00 0.00 173.10 176.39